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 2idk_1_D 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 TVQVPGAXXX XXPGFSKFRL SYYPHCLASF DATA SEQUENCE TELVQEAFGG RCQHSVLGDF KPYRPGQAYV PCYFIHVLKK TG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.012 0.000 1.182 1 V CA 0.000 62.328 62.300 0.046 0.000 1.235 1 V CB 0.000 31.887 31.823 0.106 0.000 1.184 2 D N 4.150 124.538 120.400 -0.019 0.000 2.470 2 D HA 0.547 5.185 4.640 -0.004 0.000 0.226 2 D C 0.304 176.538 176.300 -0.110 0.000 1.196 2 D CA 1.230 55.197 54.000 -0.056 0.000 0.979 2 D CB 0.895 41.672 40.800 -0.039 0.000 1.059 2 D HN 0.963 nan 8.370 nan 0.000 0.515 3 S N -0.237 115.331 115.700 -0.220 0.000 2.605 3 S HA 0.369 4.837 4.470 -0.004 0.000 0.279 3 S C -0.255 173.948 174.600 -0.662 0.000 1.166 3 S CA -1.193 56.801 58.200 -0.343 0.000 0.975 3 S CB 0.438 63.464 63.200 -0.289 0.000 1.111 3 S HN 0.225 nan 8.310 nan 0.000 0.465 4 V N 1.458 121.111 119.914 -0.435 0.000 2.872 4 V HA 0.458 4.576 4.120 -0.004 0.000 0.307 4 V C -0.896 174.875 176.094 -0.538 0.000 1.072 4 V CA -0.064 62.004 62.300 -0.387 0.000 1.148 4 V CB -0.560 31.166 31.823 -0.162 0.000 0.954 4 V HN 0.853 nan 8.190 nan 0.000 0.490 5 Y N 3.063 123.363 120.300 -0.001 0.000 2.328 5 Y HA 0.601 5.149 4.550 -0.004 0.000 0.336 5 Y C 0.755 176.652 175.900 -0.006 0.000 0.960 5 Y CA -1.118 56.980 58.100 -0.004 0.000 1.134 5 Y CB 1.509 39.967 38.460 -0.005 0.000 1.166 5 Y HN 0.578 nan 8.280 nan 0.000 0.464 6 R N 1.459 122.055 120.500 0.159 0.000 2.490 6 R HA 0.111 4.448 4.340 -0.004 0.000 0.280 6 R C 0.755 177.088 176.300 0.056 0.000 1.077 6 R CA 0.005 56.151 56.100 0.077 0.000 1.065 6 R CB 1.135 31.466 30.300 0.053 0.000 1.003 6 R HN 0.766 nan 8.270 nan 0.000 0.470 7 T N 2.532 117.100 114.554 0.024 0.000 2.777 7 T HA -0.081 4.266 4.350 -0.004 0.000 0.266 7 T C 0.719 175.417 174.700 -0.003 0.000 1.040 7 T CA 1.327 63.431 62.100 0.006 0.000 1.141 7 T CB 0.135 68.997 68.868 -0.011 0.000 0.868 7 T HN 0.542 nan 8.240 nan 0.000 0.444 8 R N 0.010 120.504 120.500 -0.010 0.000 2.680 8 R HA 0.558 4.895 4.340 -0.004 0.000 0.269 8 R C -0.971 175.323 176.300 -0.011 0.000 1.026 8 R CA -0.621 55.469 56.100 -0.015 0.000 0.889 8 R CB 1.076 31.356 30.300 -0.032 0.000 1.241 8 R HN -0.070 nan 8.270 nan 0.000 0.463 9 S N 1.293 116.989 115.700 -0.006 0.000 2.580 9 S HA 0.156 4.623 4.470 -0.004 0.000 0.261 9 S C 0.582 175.177 174.600 -0.008 0.000 1.366 9 S CA -0.422 57.777 58.200 -0.000 0.000 0.996 9 S CB 0.203 63.403 63.200 0.000 0.000 0.902 9 S HN 0.360 nan 8.310 nan 0.000 0.566 10 L N 1.407 122.632 121.223 0.003 0.000 2.367 10 L HA 0.437 4.774 4.340 -0.004 0.000 0.275 10 L C 1.391 178.262 176.870 0.002 0.000 1.129 10 L CA 0.238 55.084 54.840 0.010 0.000 0.839 10 L CB 0.189 42.266 42.059 0.029 0.000 1.133 10 L HN 1.034 nan 8.230 nan 0.000 0.453 11 G N 2.739 111.537 108.800 -0.003 0.000 2.136 11 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.242 11 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.242 11 G C -0.239 174.648 174.900 -0.021 0.000 0.989 11 G CA -0.159 44.936 45.100 -0.010 0.000 0.682 11 G HN 0.394 nan 8.290 nan 0.000 0.522 12 V N 0.364 120.261 119.914 -0.028 0.000 2.513 12 V HA 0.869 4.987 4.120 -0.004 0.000 0.299 12 V C 0.611 176.681 176.094 -0.041 0.000 1.035 12 V CA -0.086 62.196 62.300 -0.031 0.000 0.889 12 V CB 1.625 33.432 31.823 -0.026 0.000 0.988 12 V HN 1.082 nan 8.190 nan 0.000 0.440 13 A N 3.570 126.366 122.820 -0.039 0.000 2.309 13 A HA 1.040 5.357 4.320 -0.004 0.000 0.317 13 A C -0.294 177.266 177.584 -0.040 0.000 1.134 13 A CA -0.301 51.710 52.037 -0.044 0.000 0.866 13 A CB 1.749 20.723 19.000 -0.044 0.000 1.329 13 A HN 1.576 nan 8.150 nan 0.000 0.477 14 A N 0.927 123.722 122.820 -0.041 0.000 2.465 14 A HA 0.590 4.907 4.320 -0.004 0.000 0.292 14 A C -0.594 176.968 177.584 -0.036 0.000 1.041 14 A CA -0.691 51.324 52.037 -0.036 0.000 0.718 14 A CB 0.713 19.692 19.000 -0.035 0.000 1.266 14 A HN 0.918 nan 8.150 nan 0.000 0.403 15 E N 1.544 121.724 120.200 -0.034 0.000 2.529 15 E HA 0.312 4.660 4.350 -0.004 0.000 0.259 15 E C 0.967 177.548 176.600 -0.030 0.000 0.966 15 E CA 0.780 57.160 56.400 -0.033 0.000 0.937 15 E CB 0.347 30.029 29.700 -0.031 0.000 0.923 15 E HN 2.026 nan 8.360 nan 0.000 0.468 16 G N 2.845 111.627 108.800 -0.030 0.000 2.284 16 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.216 16 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.216 16 G C 0.323 175.206 174.900 -0.028 0.000 1.009 16 G CA 0.005 45.089 45.100 -0.027 0.000 0.625 16 G HN 0.781 nan 8.290 nan 0.000 0.501 17 I N -0.745 119.806 120.570 -0.032 0.000 2.569 17 I HA 0.743 4.910 4.170 -0.004 0.000 0.296 17 I C -2.444 173.649 176.117 -0.041 0.000 1.028 17 I CA -2.818 58.461 61.300 -0.035 0.000 1.082 17 I CB 1.731 39.708 38.000 -0.040 0.000 1.264 17 I HN -0.130 nan 8.210 nan 0.000 0.429 18 P HA 0.073 nan 4.420 nan 0.000 0.268 18 P C -0.817 176.450 177.300 -0.056 0.000 1.208 18 P CA 0.083 63.160 63.100 -0.039 0.000 0.777 18 P CB 0.397 32.079 31.700 -0.029 0.000 0.875 19 D N 1.870 122.239 120.400 -0.051 0.000 2.361 19 D HA -0.033 4.605 4.640 -0.004 0.000 0.239 19 D C 1.469 177.705 176.300 -0.105 0.000 1.200 19 D CA -0.142 53.818 54.000 -0.066 0.000 0.915 19 D CB 0.453 41.227 40.800 -0.044 0.000 1.170 19 D HN 0.368 nan 8.370 nan 0.000 0.444 20 Q N 0.836 120.542 119.800 -0.156 0.000 2.321 20 Q HA -0.280 4.058 4.340 -0.004 0.000 0.226 20 Q C 1.165 176.842 176.000 -0.539 0.000 1.090 20 Q CA 2.177 57.766 55.803 -0.356 0.000 0.968 20 Q CB -0.742 27.854 28.738 -0.236 0.000 1.036 20 Q HN 0.672 nan 8.270 nan 0.000 0.505 21 Y N -1.547 118.736 120.300 -0.029 0.000 2.682 21 Y HA 0.505 5.053 4.550 -0.004 0.000 0.251 21 Y C 1.463 177.355 175.900 -0.014 0.000 1.172 21 Y CA 0.204 58.289 58.100 -0.024 0.000 1.186 21 Y CB 0.061 38.498 38.460 -0.038 0.000 1.216 21 Y HN 0.241 nan 8.280 nan 0.000 0.540 22 A N -0.020 122.849 122.820 0.081 0.000 2.032 22 A HA -0.215 4.103 4.320 -0.004 0.000 0.221 22 A C 1.187 178.820 177.584 0.082 0.000 1.165 22 A CA 2.318 54.400 52.037 0.076 0.000 0.645 22 A CB -0.324 18.701 19.000 0.042 0.000 0.807 22 A HN 0.313 nan 8.150 nan 0.000 0.453 23 D N -0.778 119.661 120.400 0.065 0.000 2.368 23 D HA 0.306 4.944 4.640 -0.004 0.000 0.218 23 D C 0.958 177.304 176.300 0.076 0.000 1.112 23 D CA 0.555 54.592 54.000 0.062 0.000 0.834 23 D CB 0.000 40.823 40.800 0.037 0.000 0.953 23 D HN 0.400 nan 8.370 nan 0.000 0.505 24 G N 0.191 109.051 108.800 0.100 0.000 2.684 24 G HA2 -0.015 3.942 3.960 -0.004 0.000 0.255 24 G HA3 -0.015 3.942 3.960 -0.004 0.000 0.255 24 G C 0.831 175.786 174.900 0.092 0.000 1.219 24 G CA -0.387 44.774 45.100 0.102 0.000 0.901 24 G HN 0.089 nan 8.290 nan 0.000 0.548 25 E N -0.169 120.084 120.200 0.088 0.000 2.107 25 E HA -0.074 4.273 4.350 -0.004 0.000 0.191 25 E C 2.615 179.285 176.600 0.116 0.000 0.982 25 E CA 0.998 57.454 56.400 0.093 0.000 0.809 25 E CB -0.109 29.643 29.700 0.087 0.000 0.756 25 E HN 0.481 nan 8.360 nan 0.000 0.459 26 A N 1.180 124.070 122.820 0.117 0.000 1.898 26 A HA -0.042 4.276 4.320 -0.004 0.000 0.216 26 A C 2.370 180.037 177.584 0.138 0.000 1.181 26 A CA 1.564 53.695 52.037 0.157 0.000 0.620 26 A CB -0.653 18.420 19.000 0.122 0.000 0.819 26 A HN 0.380 nan 8.150 nan 0.000 0.442 27 A N -0.133 122.750 122.820 0.105 0.000 1.933 27 A HA -0.169 4.148 4.320 -0.004 0.000 0.218 27 A C 2.243 179.945 177.584 0.196 0.000 1.175 27 A CA 1.780 53.908 52.037 0.152 0.000 0.628 27 A CB -0.505 18.569 19.000 0.123 0.000 0.814 27 A HN 0.581 nan 8.150 nan 0.000 0.444 28 R N -0.368 120.209 120.500 0.129 0.000 2.073 28 R HA -0.102 4.235 4.340 -0.004 0.000 0.234 28 R C 1.867 178.203 176.300 0.061 0.000 1.134 28 R CA 1.963 58.118 56.100 0.092 0.000 0.952 28 R CB -0.447 29.899 30.300 0.078 0.000 0.850 28 R HN 0.273 nan 8.270 nan 0.000 0.433 29 V N -0.095 119.871 119.914 0.087 0.000 2.427 29 V HA -0.208 3.909 4.120 -0.004 0.000 0.248 29 V C 1.876 177.929 176.094 -0.068 0.000 1.051 29 V CA 1.696 64.047 62.300 0.085 0.000 1.048 29 V CB -0.668 31.291 31.823 0.226 0.000 0.666 29 V HN 0.573 nan 8.190 nan 0.000 0.456 30 W N 1.045 122.076 121.300 -0.449 0.000 2.374 30 W HA -0.198 4.460 4.660 -0.004 0.000 0.288 30 W C 2.306 178.578 176.519 -0.413 0.000 1.218 30 W CA 1.691 58.481 57.345 -0.924 0.000 1.245 30 W CB -0.154 28.826 29.460 -0.800 0.000 1.126 30 W HN 0.269 nan 8.180 nan 0.000 0.545 31 Q N -0.007 119.598 119.800 -0.324 0.000 2.172 31 Q HA -0.131 4.206 4.340 -0.004 0.000 0.200 31 Q C 2.258 178.016 176.000 -0.403 0.000 0.964 31 Q CA 1.474 57.003 55.803 -0.457 0.000 0.855 31 Q CB -0.418 28.242 28.738 -0.129 0.000 0.918 31 Q HN 0.378 nan 8.270 nan 0.000 0.444 32 L N -0.645 120.436 121.223 -0.236 0.000 2.217 32 L HA -0.163 4.175 4.340 -0.004 0.000 0.211 32 L C 2.170 178.928 176.870 -0.187 0.000 1.107 32 L CA 0.849 55.591 54.840 -0.163 0.000 0.783 32 L CB -0.276 41.750 42.059 -0.055 0.000 0.919 32 L HN 0.287 nan 8.230 nan 0.000 0.442 33 Y N 1.351 121.416 120.300 -0.391 0.000 2.286 33 Y HA -0.129 4.419 4.550 -0.004 0.000 0.293 33 Y C 2.290 177.897 175.900 -0.489 0.000 1.124 33 Y CA 1.368 59.248 58.100 -0.368 0.000 1.178 33 Y CB -0.036 38.215 38.460 -0.348 0.000 1.010 33 Y HN 0.166 nan 8.280 nan 0.000 0.536 34 I N -2.478 117.610 120.570 -0.803 0.000 3.251 34 I HA 0.233 4.400 4.170 -0.004 0.000 0.277 34 I C 1.951 177.658 176.117 -0.682 0.000 1.268 34 I CA 1.135 61.924 61.300 -0.853 0.000 1.449 34 I CB -0.606 36.817 38.000 -0.963 0.000 1.083 34 I HN 0.178 nan 8.210 nan 0.000 0.464 35 G N 0.947 109.402 108.800 -0.575 0.000 2.939 35 G HA2 -0.110 3.847 3.960 -0.004 0.000 0.210 35 G HA3 -0.110 3.847 3.960 -0.004 0.000 0.210 35 G C 1.008 175.713 174.900 -0.326 0.000 1.160 35 G CA 0.630 45.474 45.100 -0.427 0.000 0.770 35 G HN 0.474 nan 8.290 nan 0.000 0.543 36 D N -0.266 119.909 120.400 -0.375 0.000 2.324 36 D HA -0.026 4.611 4.640 -0.004 0.000 0.212 36 D C 2.217 178.304 176.300 -0.355 0.000 0.984 36 D CA 0.968 54.800 54.000 -0.280 0.000 0.885 36 D CB 0.089 40.761 40.800 -0.213 0.000 0.996 36 D HN 0.046 nan 8.370 nan 0.000 0.505 37 T N -0.579 113.596 114.554 -0.633 0.000 3.072 37 T HA 0.048 4.396 4.350 -0.004 0.000 0.266 37 T C 1.434 175.877 174.700 -0.428 0.000 1.127 37 T CA 0.899 62.481 62.100 -0.863 0.000 1.107 37 T CB -0.445 67.732 68.868 -1.153 0.000 0.910 37 T HN 0.234 nan 8.240 nan 0.000 0.513 38 R N 1.477 121.789 120.500 -0.314 0.000 3.247 38 R HA 0.557 4.895 4.340 -0.004 0.000 0.212 38 R C 0.187 176.440 176.300 -0.080 0.000 1.604 38 R CA -0.030 55.967 56.100 -0.171 0.000 1.279 38 R CB -0.977 29.215 30.300 -0.180 0.000 1.277 38 R HN 0.167 nan 8.270 nan 0.000 0.669 39 S N 1.294 116.984 115.700 -0.016 0.000 2.269 39 S HA 0.202 4.669 4.470 -0.004 0.000 0.310 39 S C -1.486 173.194 174.600 0.134 0.000 0.761 39 S CA -0.820 57.410 58.200 0.050 0.000 0.849 39 S CB 0.011 63.230 63.200 0.032 0.000 1.204 39 S HN 0.693 nan 8.310 nan 0.000 0.443 40 R N 1.902 122.504 120.500 0.171 0.000 2.532 40 R HA 0.568 4.905 4.340 -0.004 0.000 0.272 40 R C 0.756 177.181 176.300 0.209 0.000 1.032 40 R CA -0.551 55.709 56.100 0.267 0.000 1.089 40 R CB 0.422 30.983 30.300 0.435 0.000 1.098 40 R HN 0.752 nan 8.270 nan 0.000 0.526 41 T N -2.290 112.397 114.554 0.222 0.000 2.882 41 T HA 0.313 4.660 4.350 -0.004 0.000 0.287 41 T C 1.404 176.172 174.700 0.114 0.000 1.014 41 T CA -0.175 62.009 62.100 0.140 0.000 1.049 41 T CB 1.282 70.217 68.868 0.112 0.000 1.001 41 T HN 0.505 nan 8.240 nan 0.000 0.525 42 A N 0.591 123.445 122.820 0.057 0.000 1.972 42 A HA -0.065 4.252 4.320 -0.004 0.000 0.219 42 A C 2.272 179.845 177.584 -0.017 0.000 1.169 42 A CA 1.778 53.824 52.037 0.016 0.000 0.635 42 A CB -1.040 17.965 19.000 0.009 0.000 0.810 42 A HN 1.054 nan 8.150 nan 0.000 0.446 43 E N -1.513 118.682 120.200 -0.009 0.000 2.077 43 E HA -0.249 4.098 4.350 -0.004 0.000 0.193 43 E C 1.846 178.296 176.600 -0.251 0.000 0.989 43 E CA 1.501 57.858 56.400 -0.073 0.000 0.800 43 E CB -0.370 29.332 29.700 0.004 0.000 0.746 43 E HN 0.684 nan 8.360 nan 0.000 0.452 44 Y N 1.682 121.766 120.300 -0.361 0.000 2.145 44 Y HA -0.166 4.382 4.550 -0.004 0.000 0.286 44 Y C 1.803 177.579 175.900 -0.208 0.000 1.145 44 Y CA 1.986 59.784 58.100 -0.503 0.000 1.148 44 Y CB -0.167 38.222 38.460 -0.118 0.000 0.981 44 Y HN -0.073 nan 8.280 nan 0.000 0.507 45 K N 0.184 120.394 120.400 -0.317 0.000 2.032 45 K HA -0.164 4.153 4.320 -0.004 0.000 0.209 45 K C 2.411 178.838 176.600 -0.287 0.000 1.048 45 K CA 1.408 57.479 56.287 -0.360 0.000 0.927 45 K CB -0.584 31.818 32.500 -0.163 0.000 0.712 45 K HN 0.369 nan 8.250 nan 0.000 0.441 46 A N 1.235 123.941 122.820 -0.190 0.000 1.883 46 A HA -0.214 4.104 4.320 -0.004 0.000 0.217 46 A C 2.000 179.486 177.584 -0.163 0.000 1.186 46 A CA 1.632 53.584 52.037 -0.142 0.000 0.624 46 A CB -0.977 17.970 19.000 -0.089 0.000 0.822 46 A HN 0.637 nan 8.150 nan 0.000 0.444 47 W N 0.338 121.412 121.300 -0.376 0.000 2.354 47 W HA -0.126 4.531 4.660 -0.004 0.000 0.315 47 W C 1.749 178.112 176.519 -0.261 0.000 1.206 47 W CA 1.786 58.924 57.345 -0.346 0.000 1.290 47 W CB -0.596 28.496 29.460 -0.613 0.000 1.152 47 W HN 0.282 nan 8.180 nan 0.000 0.489 48 L N 0.846 121.683 121.223 -0.644 0.000 2.017 48 L HA -0.152 4.185 4.340 -0.004 0.000 0.208 48 L C 2.426 178.921 176.870 -0.625 0.000 1.073 48 L CA 2.078 56.381 54.840 -0.896 0.000 0.745 48 L CB -1.225 40.465 42.059 -0.616 0.000 0.894 48 L HN 0.144 nan 8.230 nan 0.000 0.432 49 L N -0.810 120.164 121.223 -0.415 0.000 2.046 49 L HA -0.130 4.208 4.340 -0.004 0.000 0.208 49 L C 2.505 179.263 176.870 -0.186 0.000 1.077 49 L CA 1.220 55.924 54.840 -0.227 0.000 0.747 49 L CB -1.370 40.615 42.059 -0.123 0.000 0.896 49 L HN 0.484 nan 8.230 nan 0.000 0.432 50 G N 0.324 108.977 108.800 -0.244 0.000 2.480 50 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.216 50 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.216 50 G C 1.544 176.322 174.900 -0.204 0.000 1.200 50 G CA 0.979 45.969 45.100 -0.184 0.000 0.782 50 G HN 0.232 nan 8.290 nan 0.000 0.554 51 L N 0.509 121.480 121.223 -0.421 0.000 2.043 51 L HA -0.006 4.331 4.340 -0.004 0.000 0.212 51 L C 2.708 179.489 176.870 -0.148 0.000 1.075 51 L CA 1.488 56.117 54.840 -0.351 0.000 0.752 51 L CB -0.322 41.279 42.059 -0.764 0.000 0.891 51 L HN 0.234 nan 8.230 nan 0.000 0.432 52 L N -1.128 119.976 121.223 -0.198 0.000 2.217 52 L HA -0.096 4.242 4.340 -0.004 0.000 0.211 52 L C 2.666 179.623 176.870 0.145 0.000 1.107 52 L CA 0.458 55.274 54.840 -0.039 0.000 0.783 52 L CB -0.584 41.381 42.059 -0.157 0.000 0.919 52 L HN 0.289 nan 8.230 nan 0.000 0.442 53 R N 0.043 120.607 120.500 0.106 0.000 2.055 53 R HA -0.144 4.194 4.340 -0.004 0.000 0.226 53 R C 1.927 178.264 176.300 0.062 0.000 1.135 53 R CA 0.769 56.924 56.100 0.091 0.000 0.959 53 R CB -0.827 29.493 30.300 0.033 0.000 0.854 53 R HN 0.388 nan 8.270 nan 0.000 0.431 54 Q N 0.823 120.649 119.800 0.044 0.000 2.528 54 Q HA -0.201 4.136 4.340 -0.004 0.000 0.217 54 Q C 0.121 176.009 176.000 -0.185 0.000 0.988 54 Q CA 1.552 57.333 55.803 -0.037 0.000 0.900 54 Q CB 0.006 28.731 28.738 -0.021 0.000 0.947 54 Q HN 0.521 nan 8.270 nan 0.000 0.502 55 H N -2.948 116.120 119.070 -0.003 0.000 3.233 55 H HA 0.274 4.828 4.556 -0.004 0.000 0.263 55 H C 0.790 176.134 175.328 0.026 0.000 1.168 55 H CA 0.405 56.458 56.048 0.009 0.000 1.159 55 H CB 1.412 31.179 29.762 0.009 0.000 1.593 55 H HN 0.295 nan 8.280 nan 0.000 0.580 56 G N 0.730 109.604 108.800 0.122 0.000 2.155 56 G HA2 -0.346 3.611 3.960 -0.004 0.000 0.257 56 G HA3 -0.346 3.611 3.960 -0.004 0.000 0.257 56 G C 0.293 175.280 174.900 0.145 0.000 0.983 56 G CA 0.192 45.346 45.100 0.091 0.000 0.676 56 G HN 0.442 nan 8.290 nan 0.000 0.528 57 C N 0.387 119.808 119.300 0.202 0.000 2.519 57 C HA 0.369 4.826 4.460 -0.004 0.000 0.402 57 C C 1.647 176.844 174.990 0.345 0.000 1.475 57 C CA 0.871 60.030 59.018 0.235 0.000 1.504 57 C CB -0.511 27.341 27.740 0.187 0.000 2.454 57 C HN 0.587 nan 8.230 nan 0.000 0.615 58 H N 1.993 121.170 119.070 0.178 0.000 2.393 58 H HA 0.227 4.780 4.556 -0.004 0.000 0.301 58 H C 0.820 176.293 175.328 0.242 0.000 1.019 58 H CA 0.680 56.818 56.048 0.150 0.000 1.311 58 H CB 0.282 30.063 29.762 0.032 0.000 1.475 58 H HN 0.590 nan 8.280 nan 0.000 0.572 59 R N 1.249 121.770 120.500 0.035 0.000 2.216 59 R HA 0.408 4.745 4.340 -0.004 0.000 0.332 59 R C -1.086 175.360 176.300 0.243 0.000 1.056 59 R CA -0.426 55.701 56.100 0.046 0.000 0.901 59 R CB 1.613 31.950 30.300 0.061 0.000 1.039 59 R HN 0.041 nan 8.270 nan 0.000 0.456 60 V N 4.890 124.927 119.914 0.205 0.000 2.555 60 V HA 0.326 4.444 4.120 -0.004 0.000 0.302 60 V C -0.650 175.478 176.094 0.056 0.000 1.038 60 V CA -0.995 61.382 62.300 0.128 0.000 0.887 60 V CB 1.878 33.675 31.823 -0.044 0.000 0.991 60 V HN 0.493 nan 8.190 nan 0.000 0.434 61 L N 3.709 124.822 121.223 -0.184 0.000 2.298 61 L HA 0.633 4.971 4.340 -0.004 0.000 0.284 61 L C -0.518 176.244 176.870 -0.180 0.000 1.013 61 L CA 0.092 54.658 54.840 -0.456 0.000 0.824 61 L CB 1.395 42.714 42.059 -1.233 0.000 1.221 61 L HN 0.665 nan 8.230 nan 0.000 0.418 62 D N 3.728 124.099 120.400 -0.048 0.000 2.396 62 D HA 0.135 4.773 4.640 -0.004 0.000 0.225 62 D C 0.923 177.279 176.300 0.092 0.000 1.121 62 D CA -0.156 53.873 54.000 0.048 0.000 0.853 62 D CB 1.478 42.343 40.800 0.108 0.000 1.043 62 D HN 0.463 nan 8.370 nan 0.000 0.500 63 V N 2.004 122.000 119.914 0.138 0.000 3.573 63 V HA 0.400 4.518 4.120 -0.004 0.000 0.270 63 V C 0.861 177.228 176.094 0.455 0.000 1.221 63 V CA 0.738 63.207 62.300 0.281 0.000 1.163 63 V CB -0.301 31.718 31.823 0.327 0.000 0.847 63 V HN 0.505 nan 8.190 nan 0.000 0.468 64 A N -1.052 121.979 122.820 0.351 0.000 3.129 64 A HA 0.394 4.712 4.320 -0.004 0.000 0.282 64 A C 1.238 178.954 177.584 0.220 0.000 0.948 64 A CA 0.382 52.623 52.037 0.340 0.000 1.027 64 A CB -0.275 18.997 19.000 0.454 0.000 1.123 64 A HN 0.475 nan 8.150 nan 0.000 0.485 65 C N 0.039 119.447 119.300 0.181 0.000 2.363 65 C HA 0.139 4.597 4.460 -0.004 0.000 0.274 65 C C 2.335 177.429 174.990 0.173 0.000 1.183 65 C CA 2.438 61.564 59.018 0.179 0.000 1.771 65 C CB -1.197 26.641 27.740 0.164 0.000 2.059 65 C HN 2.062 nan 8.230 nan 0.000 0.455 66 G N -0.551 108.339 108.800 0.150 0.000 2.583 66 G HA2 -0.383 3.575 3.960 -0.004 0.000 0.292 66 G HA3 -0.383 3.575 3.960 -0.004 0.000 0.292 66 G C 0.869 175.866 174.900 0.162 0.000 1.203 66 G CA 1.624 46.815 45.100 0.151 0.000 0.987 66 G HN 1.469 nan 8.290 nan 0.000 0.554 67 T N -1.077 113.557 114.554 0.134 0.000 3.194 67 T HA 0.443 4.790 4.350 -0.004 0.000 0.251 67 T C 2.270 177.092 174.700 0.203 0.000 1.132 67 T CA 1.448 63.641 62.100 0.155 0.000 1.028 67 T CB -0.137 68.730 68.868 -0.003 0.000 0.976 67 T HN 2.753 nan 8.240 nan 0.000 0.535 68 G N 0.509 109.447 108.800 0.231 0.000 2.143 68 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.248 68 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.248 68 G C 0.813 175.854 174.900 0.236 0.000 0.991 68 G CA 0.187 45.490 45.100 0.339 0.000 0.689 68 G HN 0.518 nan 8.290 nan 0.000 0.522 69 V N 0.497 120.498 119.914 0.145 0.000 2.255 69 V HA -0.183 3.935 4.120 -0.004 0.000 0.247 69 V C 2.586 178.739 176.094 0.099 0.000 1.051 69 V CA 2.620 64.982 62.300 0.102 0.000 1.018 69 V CB -0.350 31.513 31.823 0.067 0.000 0.641 69 V HN 0.446 nan 8.190 nan 0.000 0.445 70 D N -0.259 120.217 120.400 0.127 0.000 2.144 70 D HA -0.092 4.546 4.640 -0.004 0.000 0.200 70 D C 2.442 178.737 176.300 -0.009 0.000 0.978 70 D CA 1.453 55.516 54.000 0.105 0.000 0.833 70 D CB -0.128 40.782 40.800 0.182 0.000 0.961 70 D HN 0.370 nan 8.370 nan 0.000 0.470 71 S N 0.560 116.270 115.700 0.016 0.000 2.356 71 S HA -0.066 4.402 4.470 -0.004 0.000 0.223 71 S C 2.198 176.565 174.600 -0.388 0.000 1.032 71 S CA 0.407 58.546 58.200 -0.102 0.000 1.005 71 S CB -0.116 63.189 63.200 0.176 0.000 0.867 71 S HN 0.260 nan 8.310 nan 0.000 0.449 72 I N 1.497 121.891 120.570 -0.293 0.000 2.335 72 I HA -0.257 3.910 4.170 -0.004 0.000 0.251 72 I C 2.491 178.482 176.117 -0.211 0.000 1.129 72 I CA 1.236 62.351 61.300 -0.309 0.000 1.402 72 I CB -0.326 37.683 38.000 0.014 0.000 1.069 72 I HN 0.379 nan 8.210 nan 0.000 0.424 73 M N 0.894 120.411 119.600 -0.139 0.000 2.098 73 M HA -0.178 4.299 4.480 -0.004 0.000 0.262 73 M C 2.307 178.516 176.300 -0.151 0.000 1.072 73 M CA 1.897 57.132 55.300 -0.108 0.000 1.133 73 M CB -0.063 32.486 32.600 -0.085 0.000 1.344 73 M HN 0.157 nan 8.290 nan 0.000 0.414 74 L N -0.024 121.066 121.223 -0.221 0.000 2.191 74 L HA -0.173 4.164 4.340 -0.004 0.000 0.212 74 L C 2.332 179.151 176.870 -0.085 0.000 1.103 74 L CA 0.619 55.325 54.840 -0.223 0.000 0.769 74 L CB -0.825 40.969 42.059 -0.440 0.000 0.908 74 L HN 0.230 nan 8.230 nan 0.000 0.438 75 V N -0.104 119.606 119.914 -0.340 0.000 2.379 75 V HA -0.225 3.893 4.120 -0.004 0.000 0.245 75 V C 2.318 178.184 176.094 -0.379 0.000 1.044 75 V CA 1.634 63.635 62.300 -0.499 0.000 1.036 75 V CB -0.330 30.857 31.823 -1.060 0.000 0.664 75 V HN 0.448 nan 8.190 nan 0.000 0.453 76 E N -0.185 119.846 120.200 -0.283 0.000 2.150 76 E HA -0.153 4.194 4.350 -0.004 0.000 0.193 76 E C 1.589 178.158 176.600 -0.052 0.000 0.985 76 E CA 0.773 57.097 56.400 -0.126 0.000 0.814 76 E CB -0.015 29.671 29.700 -0.023 0.000 0.752 76 E HN 0.513 nan 8.360 nan 0.000 0.466 77 E N -0.300 119.908 120.200 0.012 0.000 2.359 77 E HA 0.047 4.394 4.350 -0.004 0.000 0.187 77 E C 0.971 177.550 176.600 -0.034 0.000 1.081 77 E CA 0.460 56.899 56.400 0.065 0.000 0.929 77 E CB 0.480 30.318 29.700 0.230 0.000 1.086 77 E HN 0.400 nan 8.360 nan 0.000 0.462 78 G N 0.769 109.529 108.800 -0.067 0.000 2.205 78 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.261 78 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.261 78 G C 0.205 175.005 174.900 -0.167 0.000 0.980 78 G CA 0.040 45.051 45.100 -0.147 0.000 0.632 78 G HN 0.243 nan 8.290 nan 0.000 0.533 79 F N 1.328 121.225 119.950 -0.089 0.000 2.440 79 F HA 0.568 5.093 4.527 -0.004 0.000 0.323 79 F C 1.293 176.955 175.800 -0.229 0.000 1.192 79 F CA 0.238 58.155 58.000 -0.139 0.000 1.252 79 F CB 1.002 39.913 39.000 -0.148 0.000 1.214 79 F HN 0.039 nan 8.300 nan 0.000 0.578 80 S N 1.561 117.121 115.700 -0.233 0.000 2.399 80 S HA 0.533 5.000 4.470 -0.004 0.000 0.301 80 S C -0.977 173.622 174.600 -0.001 0.000 1.093 80 S CA -0.619 57.466 58.200 -0.192 0.000 1.077 80 S CB -0.387 62.560 63.200 -0.421 0.000 0.980 80 S HN 0.376 nan 8.310 nan 0.000 0.494 81 V N 5.012 124.962 119.914 0.060 0.000 2.417 81 V HA 0.590 4.708 4.120 -0.004 0.000 0.291 81 V C 0.447 176.732 176.094 0.319 0.000 1.024 81 V CA -0.771 61.604 62.300 0.126 0.000 0.861 81 V CB 1.530 33.321 31.823 -0.053 0.000 0.985 81 V HN 0.857 nan 8.190 nan 0.000 0.436 82 T N 2.515 117.234 114.554 0.276 0.000 2.833 82 T HA 0.517 4.864 4.350 -0.004 0.000 0.297 82 T C -0.225 174.591 174.700 0.194 0.000 1.015 82 T CA -0.304 61.959 62.100 0.271 0.000 0.963 82 T CB 1.057 70.093 68.868 0.281 0.000 0.955 82 T HN 0.583 nan 8.240 nan 0.000 0.449 83 S N 2.841 118.697 115.700 0.260 0.000 2.617 83 S HA 0.839 5.306 4.470 -0.004 0.000 0.283 83 S C -0.658 174.002 174.600 0.100 0.000 1.189 83 S CA -0.688 57.643 58.200 0.219 0.000 1.036 83 S CB 1.601 65.034 63.200 0.388 0.000 1.014 83 S HN 0.775 nan 8.310 nan 0.000 0.522 84 V N 1.977 121.947 119.914 0.094 0.000 3.000 84 V HA 0.559 4.677 4.120 -0.004 0.000 0.300 84 V C -1.398 174.728 176.094 0.053 0.000 1.251 84 V CA -0.627 61.707 62.300 0.057 0.000 0.972 84 V CB 2.425 34.281 31.823 0.055 0.000 1.065 84 V HN 0.917 nan 8.190 nan 0.000 0.431 85 D N 1.840 122.242 120.400 0.003 0.000 2.609 85 D HA 0.615 5.252 4.640 -0.004 0.000 0.239 85 D C 0.280 176.522 176.300 -0.096 0.000 1.229 85 D CA 0.194 54.165 54.000 -0.049 0.000 0.808 85 D CB 2.803 43.603 40.800 0.001 0.000 1.448 85 D HN 0.577 nan 8.370 nan 0.000 0.433 86 A N 0.983 123.697 122.820 -0.176 0.000 2.132 86 A HA 0.096 4.414 4.320 -0.004 0.000 0.213 86 A C 0.943 178.464 177.584 -0.105 0.000 1.154 86 A CA 0.440 52.381 52.037 -0.159 0.000 0.753 86 A CB 0.132 18.985 19.000 -0.246 0.000 0.826 86 A HN 0.218 nan 8.150 nan 0.000 0.469 87 S N 0.714 116.366 115.700 -0.080 0.000 2.409 87 S HA 0.211 4.679 4.470 -0.004 0.000 0.308 87 S C 0.156 174.752 174.600 -0.008 0.000 1.080 87 S CA -0.644 57.534 58.200 -0.037 0.000 1.081 87 S CB 0.002 63.199 63.200 -0.006 0.000 1.009 87 S HN 0.359 nan 8.310 nan 0.000 0.502 88 D N 4.280 124.665 120.400 -0.024 0.000 2.144 88 D HA -0.123 4.514 4.640 -0.004 0.000 0.199 88 D C 1.591 177.883 176.300 -0.014 0.000 0.984 88 D CA 1.109 55.093 54.000 -0.028 0.000 0.834 88 D CB 0.063 40.838 40.800 -0.043 0.000 0.955 88 D HN 0.606 nan 8.370 nan 0.000 0.465 89 K N -0.145 120.264 120.400 0.014 0.000 2.152 89 K HA -0.073 4.244 4.320 -0.004 0.000 0.206 89 K C 2.123 178.815 176.600 0.153 0.000 1.048 89 K CA 1.029 57.354 56.287 0.064 0.000 0.933 89 K CB 0.085 32.645 32.500 0.101 0.000 0.721 89 K HN 0.121 nan 8.250 nan 0.000 0.447 90 M N -0.719 118.999 119.600 0.197 0.000 2.447 90 M HA -0.041 4.436 4.480 -0.004 0.000 0.266 90 M C 1.812 178.235 176.300 0.205 0.000 1.120 90 M CA 0.398 55.878 55.300 0.300 0.000 1.166 90 M CB 0.022 32.781 32.600 0.265 0.000 1.349 90 M HN 0.073 nan 8.290 nan 0.000 0.463 91 L N 1.460 122.737 121.223 0.089 0.000 2.187 91 L HA -0.177 4.160 4.340 -0.004 0.000 0.213 91 L C 2.413 179.276 176.870 -0.012 0.000 1.100 91 L CA 1.763 56.625 54.840 0.037 0.000 0.765 91 L CB -0.696 41.359 42.059 -0.007 0.000 0.904 91 L HN 0.231 nan 8.230 nan 0.000 0.437 92 K N -1.457 118.894 120.400 -0.081 0.000 2.113 92 K HA -0.259 4.059 4.320 -0.004 0.000 0.208 92 K C 2.028 178.506 176.600 -0.202 0.000 1.047 92 K CA 1.989 58.156 56.287 -0.200 0.000 0.928 92 K CB -0.331 31.965 32.500 -0.340 0.000 0.716 92 K HN 0.342 nan 8.250 nan 0.000 0.446 93 Y N 0.250 120.556 120.300 0.011 0.000 2.314 93 Y HA -0.020 4.527 4.550 -0.004 0.000 0.293 93 Y C 2.418 178.352 175.900 0.056 0.000 1.129 93 Y CA 0.921 59.033 58.100 0.021 0.000 1.201 93 Y CB -0.405 38.056 38.460 0.002 0.000 0.999 93 Y HN 0.195 nan 8.280 nan 0.000 0.541 94 A N 0.242 123.180 122.820 0.197 0.000 1.855 94 A HA -0.116 4.201 4.320 -0.004 0.000 0.215 94 A C 2.207 179.809 177.584 0.031 0.000 1.191 94 A CA 1.370 53.513 52.037 0.177 0.000 0.613 94 A CB -1.092 17.981 19.000 0.122 0.000 0.829 94 A HN 0.427 nan 8.150 nan 0.000 0.442 95 L N -0.565 120.624 121.223 -0.056 0.000 2.042 95 L HA -0.245 4.092 4.340 -0.004 0.000 0.210 95 L C 2.652 179.550 176.870 0.047 0.000 1.076 95 L CA 2.046 56.840 54.840 -0.078 0.000 0.749 95 L CB -0.433 41.572 42.059 -0.090 0.000 0.893 95 L HN 0.433 nan 8.230 nan 0.000 0.432 96 K N -0.085 120.349 120.400 0.057 0.000 2.103 96 K HA -0.261 4.056 4.320 -0.004 0.000 0.207 96 K C 2.091 178.798 176.600 0.179 0.000 1.048 96 K CA 1.674 58.026 56.287 0.107 0.000 0.930 96 K CB 0.084 32.621 32.500 0.062 0.000 0.716 96 K HN 0.102 nan 8.250 nan 0.000 0.444 97 E N 0.742 121.053 120.200 0.185 0.000 2.046 97 E HA -0.156 4.192 4.350 -0.004 0.000 0.190 97 E C 1.921 178.633 176.600 0.187 0.000 0.982 97 E CA 1.256 57.766 56.400 0.183 0.000 0.800 97 E CB -0.080 29.777 29.700 0.263 0.000 0.756 97 E HN 0.190 nan 8.360 nan 0.000 0.449 98 R N -0.404 120.289 120.500 0.322 0.000 2.159 98 R HA -0.157 4.181 4.340 -0.004 0.000 0.237 98 R C 2.214 178.647 176.300 0.221 0.000 1.131 98 R CA 1.502 57.832 56.100 0.383 0.000 0.982 98 R CB -0.544 29.878 30.300 0.204 0.000 0.868 98 R HN 0.462 nan 8.270 nan 0.000 0.453 99 W N 1.452 122.772 121.300 0.033 0.000 2.443 99 W HA -0.100 4.558 4.660 -0.004 0.000 0.296 99 W C 0.910 177.425 176.519 -0.007 0.000 1.202 99 W CA 0.900 58.252 57.345 0.011 0.000 1.312 99 W CB -0.292 29.163 29.460 -0.008 0.000 1.120 99 W HN 0.144 nan 8.180 nan 0.000 0.536 100 N N 0.971 119.688 118.700 0.030 0.000 2.223 100 N HA -0.154 4.584 4.740 -0.004 0.000 0.185 100 N C 1.121 176.499 175.510 -0.219 0.000 1.016 100 N CA 1.361 54.357 53.050 -0.090 0.000 0.863 100 N CB -0.498 37.988 38.487 -0.002 0.000 0.983 100 N HN 0.306 nan 8.380 nan 0.000 0.429 101 R N 0.865 121.211 120.500 -0.257 0.000 2.609 101 R HA 0.207 4.544 4.340 -0.004 0.000 0.326 101 R C 1.499 177.689 176.300 -0.183 0.000 1.090 101 R CA -0.207 55.693 56.100 -0.333 0.000 1.072 101 R CB 0.340 30.171 30.300 -0.783 0.000 1.330 101 R HN 0.227 nan 8.270 nan 0.000 0.572 102 R N 1.197 121.568 120.500 -0.216 0.000 2.193 102 R HA -0.078 4.259 4.340 -0.004 0.000 0.229 102 R C 0.792 177.036 176.300 -0.094 0.000 1.110 102 R CA 1.111 57.117 56.100 -0.156 0.000 0.988 102 R CB 0.130 30.168 30.300 -0.437 0.000 0.871 102 R HN -0.082 nan 8.270 nan 0.000 0.458 103 K N 1.250 121.578 120.400 -0.121 0.000 2.288 103 K HA 0.006 4.324 4.320 -0.004 0.000 0.201 103 K C 0.027 176.632 176.600 0.009 0.000 1.048 103 K CA 0.729 56.977 56.287 -0.066 0.000 0.956 103 K CB 0.060 32.510 32.500 -0.083 0.000 0.746 103 K HN 0.473 nan 8.250 nan 0.000 0.461 104 E N 1.733 121.972 120.200 0.065 0.000 2.129 104 E HA 0.053 4.401 4.350 -0.004 0.000 0.283 104 E C -1.944 174.764 176.600 0.181 0.000 1.080 104 E CA -1.764 54.726 56.400 0.150 0.000 0.867 104 E CB 0.889 30.759 29.700 0.284 0.000 1.056 104 E HN -0.115 nan 8.360 nan 0.000 0.404 105 P HA -0.318 nan 4.420 nan 0.000 0.218 105 P C 1.061 178.411 177.300 0.083 0.000 1.152 105 P CA 1.605 64.754 63.100 0.082 0.000 0.857 105 P CB 0.240 31.970 31.700 0.049 0.000 0.787 106 A N -1.970 120.883 122.820 0.055 0.000 1.930 106 A HA -0.156 4.162 4.320 -0.004 0.000 0.217 106 A C 1.843 179.368 177.584 -0.099 0.000 1.175 106 A CA 1.348 53.347 52.037 -0.065 0.000 0.627 106 A CB -1.636 17.253 19.000 -0.186 0.000 0.815 106 A HN 0.124 nan 8.150 nan 0.000 0.443 107 F N -0.462 119.551 119.950 0.104 0.000 2.558 107 F HA 0.006 4.531 4.527 -0.004 0.000 0.298 107 F C 1.856 177.796 175.800 0.233 0.000 1.119 107 F CA 1.261 59.389 58.000 0.213 0.000 1.451 107 F CB -0.140 38.967 39.000 0.178 0.000 1.091 107 F HN 0.333 nan 8.300 nan 0.000 0.563 108 D N -0.230 120.336 120.400 0.277 0.000 2.323 108 D HA -0.050 4.587 4.640 -0.004 0.000 0.209 108 D C 1.531 177.935 176.300 0.173 0.000 0.973 108 D CA 0.847 54.961 54.000 0.190 0.000 0.874 108 D CB 0.071 40.941 40.800 0.116 0.000 0.930 108 D HN 0.075 nan 8.370 nan 0.000 0.521 109 K N -0.599 119.905 120.400 0.173 0.000 2.397 109 K HA 0.076 4.394 4.320 -0.004 0.000 0.202 109 K C -0.519 176.217 176.600 0.227 0.000 1.022 109 K CA -0.494 55.885 56.287 0.153 0.000 1.141 109 K CB 0.413 32.975 32.500 0.103 0.000 0.857 109 K HN 0.189 nan 8.250 nan 0.000 0.514 110 W N 2.402 123.729 121.300 0.044 0.000 2.357 110 W HA 0.199 4.857 4.660 -0.004 0.000 0.317 110 W C -0.736 175.831 176.519 0.081 0.000 1.101 110 W CA -0.981 56.390 57.345 0.043 0.000 1.380 110 W CB 0.195 29.677 29.460 0.037 0.000 1.266 110 W HN -0.346 nan 8.180 nan 0.000 0.419 111 V N 9.101 129.144 119.914 0.216 0.000 2.461 111 V HA 0.275 4.393 4.120 -0.004 0.000 0.275 111 V C 0.350 176.363 176.094 -0.135 0.000 1.047 111 V CA -0.385 61.931 62.300 0.027 0.000 0.955 111 V CB 0.646 32.537 31.823 0.114 0.000 0.988 111 V HN 0.322 nan 8.190 nan 0.000 0.471 112 I N 4.967 125.396 120.570 -0.235 0.000 2.447 112 I HA 0.578 4.745 4.170 -0.004 0.000 0.287 112 I C -0.477 175.571 176.117 -0.115 0.000 1.023 112 I CA -0.427 60.722 61.300 -0.251 0.000 1.083 112 I CB 1.880 39.596 38.000 -0.472 0.000 1.245 112 I HN 0.520 nan 8.210 nan 0.000 0.434 113 E N 4.587 124.756 120.200 -0.051 0.000 2.416 113 E HA 0.456 4.803 4.350 -0.004 0.000 0.273 113 E C -1.166 175.423 176.600 -0.018 0.000 0.935 113 E CA -0.860 55.524 56.400 -0.026 0.000 0.784 113 E CB 2.102 31.806 29.700 0.007 0.000 1.301 113 E HN 0.470 nan 8.360 nan 0.000 0.454 114 E N 0.348 120.536 120.200 -0.019 0.000 2.283 114 E HA 0.660 5.007 4.350 -0.004 0.000 0.278 114 E C -0.771 175.823 176.600 -0.011 0.000 1.027 114 E CA -0.604 55.782 56.400 -0.023 0.000 0.843 114 E CB 1.458 31.140 29.700 -0.030 0.000 1.062 114 E HN 0.476 nan 8.360 nan 0.000 0.401 115 A N 3.242 126.050 122.820 -0.020 0.000 2.599 115 A HA 0.406 4.724 4.320 -0.004 0.000 0.294 115 A C -1.565 175.992 177.584 -0.046 0.000 1.055 115 A CA -0.864 51.172 52.037 -0.002 0.000 0.683 115 A CB 1.636 20.659 19.000 0.038 0.000 1.278 115 A HN 0.524 nan 8.150 nan 0.000 0.412 116 N N 1.099 119.785 118.700 -0.022 0.000 2.321 116 N HA 0.287 5.024 4.740 -0.004 0.000 0.299 116 N C 0.491 176.051 175.510 0.084 0.000 1.048 116 N CA -0.644 52.367 53.050 -0.065 0.000 0.836 116 N CB 0.865 39.330 38.487 -0.037 0.000 1.269 116 N HN 0.666 nan 8.380 nan 0.000 0.486 117 W N 2.697 124.032 121.300 0.057 0.000 2.318 117 W HA -0.109 4.548 4.660 -0.005 0.000 0.313 117 W C 1.768 178.322 176.519 0.060 0.000 1.221 117 W CA 0.429 57.817 57.345 0.073 0.000 1.266 117 W CB -0.826 28.705 29.460 0.117 0.000 1.150 117 W HN 0.550 nan 8.180 nan 0.000 0.496 118 L N 0.159 121.553 121.223 0.284 0.000 2.349 118 L HA -0.137 4.201 4.340 -0.004 0.000 0.220 118 L C 1.677 178.618 176.870 0.118 0.000 1.130 118 L CA 1.832 56.776 54.840 0.173 0.000 0.791 118 L CB -0.971 41.163 42.059 0.124 0.000 0.918 118 L HN 0.044 nan 8.230 nan 0.000 0.444 119 T N -5.149 109.472 114.554 0.112 0.000 3.442 119 T HA 0.164 4.511 4.350 -0.004 0.000 0.295 119 T C 1.013 175.767 174.700 0.090 0.000 1.007 119 T CA -0.393 61.755 62.100 0.080 0.000 0.962 119 T CB 0.229 69.129 68.868 0.054 0.000 1.187 119 T HN -0.049 nan 8.240 nan 0.000 0.490 120 L N 2.905 124.203 121.223 0.124 0.000 2.131 120 L HA -0.002 4.336 4.340 -0.004 0.000 0.210 120 L C 1.986 178.918 176.870 0.104 0.000 1.092 120 L CA 2.322 57.241 54.840 0.131 0.000 0.759 120 L CB -0.535 41.630 42.059 0.177 0.000 0.903 120 L HN 0.518 nan 8.230 nan 0.000 0.435 121 D N -1.389 119.064 120.400 0.088 0.000 2.182 121 D HA -0.238 4.400 4.640 -0.004 0.000 0.201 121 D C 1.797 178.140 176.300 0.072 0.000 0.986 121 D CA 1.597 55.643 54.000 0.077 0.000 0.847 121 D CB -0.303 40.533 40.800 0.060 0.000 0.942 121 D HN 0.341 nan 8.370 nan 0.000 0.467 122 K N -0.625 119.813 120.400 0.064 0.000 2.308 122 K HA 0.030 4.348 4.320 -0.004 0.000 0.197 122 K C 1.053 177.687 176.600 0.056 0.000 1.049 122 K CA 0.561 56.881 56.287 0.055 0.000 0.991 122 K CB 0.321 32.847 32.500 0.043 0.000 0.836 122 K HN 0.014 nan 8.250 nan 0.000 0.500 123 D N 0.893 121.330 120.400 0.062 0.000 2.224 123 D HA -0.075 4.563 4.640 -0.004 0.000 0.205 123 D C 0.519 176.860 176.300 0.069 0.000 0.965 123 D CA 0.803 54.837 54.000 0.057 0.000 0.852 123 D CB 0.219 41.051 40.800 0.053 0.000 0.947 123 D HN 0.028 nan 8.370 nan 0.000 0.494 124 V N -0.547 119.422 119.914 0.091 0.000 2.487 124 V HA 0.486 4.604 4.120 -0.004 0.000 0.298 124 V C -2.683 173.491 176.094 0.133 0.000 1.028 124 V CA -2.063 60.308 62.300 0.118 0.000 0.860 124 V CB 1.930 33.838 31.823 0.141 0.000 0.991 124 V HN -0.156 nan 8.190 nan 0.000 0.427 125 P HA 0.537 nan 4.420 nan 0.000 0.284 125 P C -0.004 177.370 177.300 0.124 0.000 1.343 125 P CA 0.116 63.278 63.100 0.104 0.000 0.826 125 P CB 1.779 33.526 31.700 0.078 0.000 0.956 126 A N 3.247 126.136 122.820 0.114 0.000 1.780 126 A HA 0.613 4.930 4.320 -0.004 0.000 0.178 126 A C 1.587 179.185 177.584 0.024 0.000 2.054 126 A CA 0.952 53.034 52.037 0.075 0.000 1.289 126 A CB -0.699 18.427 19.000 0.210 0.000 0.942 126 A HN 0.518 nan 8.150 nan 0.000 0.659 127 G N 0.572 109.403 108.800 0.052 0.000 2.507 127 G HA2 -0.436 3.521 3.960 -0.004 0.000 0.240 127 G HA3 -0.436 3.521 3.960 -0.004 0.000 0.240 127 G C 0.905 175.816 174.900 0.018 0.000 1.119 127 G CA 1.638 46.759 45.100 0.035 0.000 0.664 127 G HN 0.835 nan 8.290 nan 0.000 0.516 128 D N 0.751 121.141 120.400 -0.017 0.000 2.255 128 D HA 0.415 5.053 4.640 -0.004 0.000 0.224 128 D C 1.344 177.630 176.300 -0.023 0.000 0.997 128 D CA 1.630 55.609 54.000 -0.035 0.000 0.906 128 D CB -0.298 40.453 40.800 -0.083 0.000 1.047 128 D HN 1.895 nan 8.370 nan 0.000 0.458 129 G N -0.482 108.269 108.800 -0.081 0.000 2.351 129 G HA2 0.274 4.231 3.960 -0.004 0.000 0.353 129 G HA3 0.274 4.231 3.960 -0.004 0.000 0.353 129 G C -1.868 172.943 174.900 -0.148 0.000 1.358 129 G CA -0.941 44.167 45.100 0.013 0.000 0.995 129 G HN 0.130 nan 8.290 nan 0.000 0.611 130 F N 0.279 120.270 119.950 0.068 0.000 2.546 130 F HA 0.478 5.002 4.527 -0.004 0.000 0.320 130 F C 1.204 177.043 175.800 0.064 0.000 1.076 130 F CA -0.646 57.393 58.000 0.065 0.000 0.928 130 F CB 2.044 41.083 39.000 0.064 0.000 1.189 130 F HN 0.435 nan 8.300 nan 0.000 0.465 131 D N 1.371 121.912 120.400 0.235 0.000 2.092 131 D HA -0.025 4.612 4.640 -0.004 0.000 0.193 131 D C 0.467 176.858 176.300 0.152 0.000 0.994 131 D CA 1.480 55.581 54.000 0.168 0.000 0.828 131 D CB 0.004 40.907 40.800 0.171 0.000 0.963 131 D HN 0.417 nan 8.370 nan 0.000 0.450 132 A N -0.324 122.593 122.820 0.162 0.000 2.475 132 A HA 0.581 4.899 4.320 -0.004 0.000 0.301 132 A C -1.161 176.466 177.584 0.071 0.000 1.059 132 A CA -0.579 51.508 52.037 0.084 0.000 0.710 132 A CB 2.178 21.182 19.000 0.006 0.000 1.288 132 A HN -0.083 nan 8.150 nan 0.000 0.408 133 V N 2.957 122.899 119.914 0.046 0.000 2.444 133 V HA 0.513 4.631 4.120 -0.004 0.000 0.294 133 V C -0.328 175.781 176.094 0.024 0.000 1.022 133 V CA -0.256 62.046 62.300 0.002 0.000 0.850 133 V CB 1.152 32.987 31.823 0.020 0.000 0.992 133 V HN 0.828 nan 8.190 nan 0.000 0.426 134 I N 1.791 122.372 120.570 0.018 0.000 2.562 134 I HA 0.816 4.983 4.170 -0.004 0.000 0.301 134 I C -0.471 175.711 176.117 0.108 0.000 1.003 134 I CA -0.397 60.946 61.300 0.072 0.000 1.127 134 I CB 1.958 39.998 38.000 0.066 0.000 1.304 134 I HN 0.617 nan 8.210 nan 0.000 0.446 135 C N 7.271 126.656 119.300 0.142 0.000 3.384 135 C HA 0.622 5.079 4.460 -0.004 0.000 0.294 135 C C -0.591 174.504 174.990 0.176 0.000 1.062 135 C CA -0.357 58.762 59.018 0.168 0.000 1.325 135 C CB -0.877 26.918 27.740 0.092 0.000 1.793 135 C HN 0.857 nan 8.230 nan 0.000 0.563 136 L N 3.119 124.444 121.223 0.170 0.000 2.260 136 L HA 0.852 5.189 4.340 -0.004 0.000 0.265 136 L C 1.295 178.128 176.870 -0.061 0.000 1.015 136 L CA 0.023 54.919 54.840 0.094 0.000 0.826 136 L CB 1.275 43.466 42.059 0.220 0.000 1.373 136 L HN 0.676 nan 8.230 nan 0.000 0.450 137 G N 1.005 109.551 108.800 -0.423 0.000 2.132 137 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.234 137 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.234 137 G C 0.421 175.274 174.900 -0.077 0.000 0.989 137 G CA 0.400 45.252 45.100 -0.414 0.000 0.676 137 G HN 0.863 nan 8.290 nan 0.000 0.522 138 N N -1.146 117.555 118.700 0.002 0.000 2.735 138 N HA -0.207 4.531 4.740 -0.004 0.000 0.248 138 N C 1.288 176.857 175.510 0.098 0.000 1.083 138 N CA 1.864 55.019 53.050 0.174 0.000 0.703 138 N CB -1.268 37.398 38.487 0.298 0.000 1.005 138 N HN 0.653 nan 8.380 nan 0.000 0.550 139 S N -0.850 114.885 115.700 0.060 0.000 2.395 139 S HA 0.023 4.490 4.470 -0.004 0.000 0.225 139 S C 1.277 175.979 174.600 0.170 0.000 1.027 139 S CA 0.713 58.879 58.200 -0.056 0.000 0.965 139 S CB -0.262 63.086 63.200 0.246 0.000 0.812 139 S HN 0.493 nan 8.310 nan 0.000 0.482 140 F N 2.853 122.888 119.950 0.141 0.000 2.250 140 F HA -0.105 4.420 4.527 -0.004 0.000 0.301 140 F C 2.196 178.122 175.800 0.209 0.000 1.077 140 F CA 0.761 58.808 58.000 0.078 0.000 1.348 140 F CB -0.453 38.448 39.000 -0.164 0.000 1.040 140 F HN 0.197 nan 8.300 nan 0.000 0.509 141 A N -1.197 121.780 122.820 0.261 0.000 2.172 141 A HA -0.173 4.144 4.320 -0.004 0.000 0.216 141 A C 1.754 179.549 177.584 0.352 0.000 1.154 141 A CA 1.430 53.700 52.037 0.388 0.000 0.701 141 A CB -1.323 18.029 19.000 0.586 0.000 0.789 141 A HN 0.679 nan 8.150 nan 0.000 0.465 142 H N -1.918 117.299 119.070 0.245 0.000 2.491 142 H HA 0.061 4.614 4.556 -0.004 0.000 0.290 142 H C 0.356 175.715 175.328 0.050 0.000 1.050 142 H CA -0.003 56.096 56.048 0.086 0.000 1.309 142 H CB 0.074 29.879 29.762 0.073 0.000 1.392 142 H HN 0.405 nan 8.280 nan 0.000 0.554 143 L N 4.056 125.382 121.223 0.172 0.000 2.385 143 L HA 0.150 4.488 4.340 -0.004 0.000 0.281 143 L C -2.186 174.797 176.870 0.189 0.000 1.106 143 L CA -1.796 53.110 54.840 0.111 0.000 0.856 143 L CB 0.488 42.546 42.059 -0.003 0.000 1.186 143 L HN -0.083 nan 8.230 nan 0.000 0.453 144 P HA 0.154 nan 4.420 nan 0.000 0.278 144 P C -1.347 175.974 177.300 0.034 0.000 1.266 144 P CA -0.498 62.685 63.100 0.139 0.000 0.807 144 P CB 0.946 32.672 31.700 0.042 0.000 1.094 145 D N -0.362 120.014 120.400 -0.041 0.000 2.505 145 D HA 0.191 4.829 4.640 -0.004 0.000 0.242 145 D C 0.805 177.116 176.300 0.020 0.000 1.136 145 D CA -0.253 53.627 54.000 -0.200 0.000 0.954 145 D CB -0.076 40.588 40.800 -0.227 0.000 1.002 145 D HN 0.028 nan 8.370 nan 0.000 0.512 146 S N 2.596 118.295 115.700 -0.002 0.000 2.345 146 S HA -0.153 4.314 4.470 -0.004 0.000 0.220 146 S C 1.706 176.329 174.600 0.040 0.000 1.031 146 S CA 0.794 59.021 58.200 0.044 0.000 0.996 146 S CB -0.032 63.177 63.200 0.014 0.000 0.882 146 S HN 0.484 nan 8.310 nan 0.000 0.445 147 K N 0.629 121.029 120.400 -0.001 0.000 2.283 147 K HA -0.005 4.312 4.320 -0.004 0.000 0.202 147 K C 1.268 177.871 176.600 0.004 0.000 1.048 147 K CA 0.987 57.270 56.287 -0.006 0.000 0.948 147 K CB -0.319 32.167 32.500 -0.024 0.000 0.742 147 K HN 0.442 nan 8.250 nan 0.000 0.458 148 G N 0.857 109.672 108.800 0.025 0.000 2.195 148 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.246 148 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.246 148 G C 0.261 175.174 174.900 0.023 0.000 0.984 148 G CA 0.534 45.663 45.100 0.048 0.000 0.633 148 G HN 0.598 nan 8.290 nan 0.000 0.525 149 D N 0.187 120.576 120.400 -0.018 0.000 2.501 149 D HA 0.216 4.853 4.640 -0.004 0.000 0.224 149 D C 1.010 177.273 176.300 -0.061 0.000 1.202 149 D CA 0.364 54.351 54.000 -0.022 0.000 0.829 149 D CB -0.465 40.325 40.800 -0.018 0.000 1.023 149 D HN 0.524 nan 8.370 nan 0.000 0.499 150 Q N 0.294 120.004 119.800 -0.150 0.000 2.461 150 Q HA -0.255 4.082 4.340 -0.004 0.000 0.273 150 Q C 1.067 176.974 176.000 -0.156 0.000 1.163 150 Q CA 0.899 56.532 55.803 -0.284 0.000 0.929 150 Q CB -2.016 26.645 28.738 -0.128 0.000 1.334 150 Q HN 0.563 nan 8.270 nan 0.000 0.499 151 S N -1.202 114.430 115.700 -0.113 0.000 2.383 151 S HA -0.165 4.303 4.470 -0.004 0.000 0.227 151 S C 1.429 176.013 174.600 -0.027 0.000 1.026 151 S CA 1.089 59.259 58.200 -0.050 0.000 0.981 151 S CB 0.023 63.202 63.200 -0.035 0.000 0.818 151 S HN 0.494 nan 8.310 nan 0.000 0.472 152 E N 0.908 121.071 120.200 -0.062 0.000 2.110 152 E HA -0.156 4.191 4.350 -0.004 0.000 0.193 152 E C 2.003 178.688 176.600 0.141 0.000 0.988 152 E CA 1.452 57.862 56.400 0.016 0.000 0.804 152 E CB -0.297 29.394 29.700 -0.014 0.000 0.745 152 E HN 0.760 nan 8.360 nan 0.000 0.458 153 H N -0.014 119.074 119.070 0.029 0.000 2.321 153 H HA -0.038 4.516 4.556 -0.004 0.000 0.300 153 H C 2.302 177.695 175.328 0.108 0.000 1.087 153 H CA 0.846 56.972 56.048 0.131 0.000 1.319 153 H CB 0.115 29.937 29.762 0.101 0.000 1.379 153 H HN 0.009 nan 8.280 nan 0.000 0.501 154 R N 0.254 120.836 120.500 0.136 0.000 2.092 154 R HA -0.112 4.226 4.340 -0.004 0.000 0.231 154 R C 2.313 178.615 176.300 0.005 0.000 1.119 154 R CA 0.976 57.085 56.100 0.014 0.000 0.970 154 R CB -0.235 30.057 30.300 -0.014 0.000 0.864 154 R HN 0.187 nan 8.270 nan 0.000 0.440 155 L N 0.734 121.984 121.223 0.045 0.000 2.056 155 L HA -0.031 4.306 4.340 -0.004 0.000 0.207 155 L C 2.224 179.135 176.870 0.068 0.000 1.078 155 L CA 1.847 56.713 54.840 0.043 0.000 0.749 155 L CB -0.554 41.538 42.059 0.055 0.000 0.901 155 L HN 0.106 nan 8.230 nan 0.000 0.433 156 A N -0.444 122.462 122.820 0.143 0.000 1.898 156 A HA -0.131 4.186 4.320 -0.004 0.000 0.216 156 A C 2.260 179.855 177.584 0.018 0.000 1.181 156 A CA 1.886 54.039 52.037 0.194 0.000 0.620 156 A CB -0.876 18.345 19.000 0.369 0.000 0.819 156 A HN 0.491 nan 8.150 nan 0.000 0.442 157 L N -0.524 120.657 121.223 -0.069 0.000 2.046 157 L HA -0.195 4.143 4.340 -0.004 0.000 0.208 157 L C 2.723 179.407 176.870 -0.311 0.000 1.077 157 L CA 1.700 56.335 54.840 -0.342 0.000 0.747 157 L CB -0.474 41.304 42.059 -0.469 0.000 0.896 157 L HN 0.388 nan 8.230 nan 0.000 0.432 158 K N 0.744 121.020 120.400 -0.207 0.000 2.009 158 K HA -0.216 4.102 4.320 -0.004 0.000 0.210 158 K C 1.808 178.326 176.600 -0.137 0.000 1.049 158 K CA 1.938 58.114 56.287 -0.185 0.000 0.929 158 K CB -0.300 32.139 32.500 -0.101 0.000 0.714 158 K HN 0.285 nan 8.250 nan 0.000 0.440 159 N N 1.121 119.784 118.700 -0.060 0.000 2.166 159 N HA -0.119 4.619 4.740 -0.004 0.000 0.186 159 N C 1.997 177.490 175.510 -0.028 0.000 1.019 159 N CA 1.139 54.185 53.050 -0.007 0.000 0.856 159 N CB -0.263 38.262 38.487 0.063 0.000 0.993 159 N HN 0.293 nan 8.380 nan 0.000 0.426 160 I N 0.641 121.151 120.570 -0.099 0.000 2.252 160 I HA -0.207 3.961 4.170 -0.004 0.000 0.245 160 I C 2.187 178.220 176.117 -0.141 0.000 1.102 160 I CA 0.912 62.134 61.300 -0.131 0.000 1.385 160 I CB -0.243 37.593 38.000 -0.273 0.000 1.064 160 I HN 0.079 nan 8.210 nan 0.000 0.414 161 A N 0.695 123.344 122.820 -0.285 0.000 1.933 161 A HA -0.231 4.086 4.320 -0.004 0.000 0.218 161 A C 2.494 180.039 177.584 -0.065 0.000 1.175 161 A CA 2.017 53.826 52.037 -0.379 0.000 0.628 161 A CB -0.889 17.480 19.000 -1.051 0.000 0.814 161 A HN 0.529 nan 8.150 nan 0.000 0.444 162 S N -0.190 115.477 115.700 -0.055 0.000 2.392 162 S HA -0.244 4.224 4.470 -0.004 0.000 0.232 162 S C 1.813 176.480 174.600 0.113 0.000 1.041 162 S CA 1.960 60.184 58.200 0.040 0.000 1.026 162 S CB -0.601 62.617 63.200 0.031 0.000 0.845 162 S HN 0.395 nan 8.310 nan 0.000 0.465 163 M N 1.514 121.188 119.600 0.123 0.000 2.549 163 M HA 0.175 4.653 4.480 -0.004 0.000 0.260 163 M C 0.396 176.877 176.300 0.301 0.000 1.076 163 M CA 0.332 55.768 55.300 0.227 0.000 1.090 163 M CB -1.306 31.378 32.600 0.140 0.000 1.418 163 M HN 0.140 nan 8.290 nan 0.000 0.486 164 V N 3.939 123.996 119.914 0.237 0.000 2.408 164 V HA 0.125 4.243 4.120 -0.004 0.000 0.267 164 V C 0.898 177.115 176.094 0.205 0.000 1.047 164 V CA -0.738 61.712 62.300 0.250 0.000 0.937 164 V CB 0.105 32.108 31.823 0.302 0.000 0.999 164 V HN 0.431 nan 8.190 nan 0.000 0.472 165 R N 4.865 125.468 120.500 0.171 0.000 2.641 165 R HA 0.335 4.673 4.340 -0.004 0.000 0.269 165 R C -2.695 173.659 176.300 0.089 0.000 1.074 165 R CA -1.705 54.462 56.100 0.111 0.000 1.133 165 R CB -0.400 29.945 30.300 0.075 0.000 1.029 165 R HN 0.321 nan 8.270 nan 0.000 0.488 166 P HA -0.060 nan 4.420 nan 0.000 0.263 166 P C 0.504 177.826 177.300 0.037 0.000 1.175 166 P CA 1.688 64.815 63.100 0.046 0.000 0.761 166 P CB 0.431 32.155 31.700 0.039 0.000 0.794 167 G N 1.766 110.577 108.800 0.019 0.000 2.184 167 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.264 167 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.264 167 G C 0.669 175.592 174.900 0.039 0.000 0.975 167 G CA -0.067 45.048 45.100 0.026 0.000 0.642 167 G HN 0.888 nan 8.290 nan 0.000 0.536 168 G N -1.111 107.710 108.800 0.036 0.000 2.616 168 G HA2 0.629 4.587 3.960 -0.004 0.000 0.268 168 G HA3 0.629 4.587 3.960 -0.004 0.000 0.268 168 G C -0.504 174.398 174.900 0.003 0.000 1.213 168 G CA -0.305 44.826 45.100 0.052 0.000 0.926 168 G HN 0.813 nan 8.290 nan 0.000 0.523 169 L N -0.622 120.606 121.223 0.008 0.000 2.346 169 L HA 0.708 5.046 4.340 -0.004 0.000 0.274 169 L C -1.004 175.887 176.870 0.035 0.000 1.007 169 L CA -0.876 53.934 54.840 -0.049 0.000 0.818 169 L CB 2.025 43.988 42.059 -0.159 0.000 1.284 169 L HN 0.412 nan 8.230 nan 0.000 0.424 170 L N 5.193 126.458 121.223 0.070 0.000 2.404 170 L HA 0.666 5.004 4.340 -0.004 0.000 0.272 170 L C -1.474 175.487 176.870 0.152 0.000 0.980 170 L CA -0.317 54.616 54.840 0.155 0.000 0.836 170 L CB 1.885 44.145 42.059 0.335 0.000 1.238 170 L HN 0.292 nan 8.230 nan 0.000 0.408 171 V N 6.967 126.966 119.914 0.142 0.000 2.313 171 V HA 0.533 4.651 4.120 -0.004 0.000 0.278 171 V C -0.178 176.055 176.094 0.233 0.000 1.017 171 V CA -0.359 62.071 62.300 0.217 0.000 0.823 171 V CB 1.230 33.184 31.823 0.219 0.000 1.010 171 V HN 0.733 nan 8.190 nan 0.000 0.443 172 I N 4.939 125.671 120.570 0.269 0.000 2.582 172 I HA 0.645 4.813 4.170 -0.004 0.000 0.292 172 I C -1.363 174.932 176.117 0.296 0.000 1.066 172 I CA -0.289 61.148 61.300 0.229 0.000 1.053 172 I CB 2.331 40.413 38.000 0.137 0.000 1.241 172 I HN 0.788 nan 8.210 nan 0.000 0.421 173 D N 5.765 126.291 120.400 0.209 0.000 2.533 173 D HA 0.557 5.195 4.640 -0.004 0.000 0.247 173 D C -1.361 174.988 176.300 0.081 0.000 1.056 173 D CA -0.211 53.884 54.000 0.158 0.000 1.054 173 D CB 1.587 42.494 40.800 0.178 0.000 1.400 173 D HN 0.643 nan 8.370 nan 0.000 0.533 174 H N -2.734 116.373 119.070 0.061 0.000 3.064 174 H HA 0.450 5.004 4.556 -0.004 0.000 0.352 174 H C -0.629 174.705 175.328 0.010 0.000 1.260 174 H CA -0.866 55.200 56.048 0.029 0.000 1.160 174 H CB 1.094 30.763 29.762 -0.155 0.000 1.879 174 H HN 0.308 nan 8.280 nan 0.000 0.544 175 R N 0.673 121.115 120.500 -0.096 0.000 2.774 175 R HA 0.018 4.355 4.340 -0.004 0.000 0.269 175 R C 0.423 176.449 176.300 -0.457 0.000 1.068 175 R CA -0.607 55.106 56.100 -0.644 0.000 1.180 175 R CB 0.318 30.035 30.300 -0.972 0.000 1.077 175 R HN 0.508 nan 8.270 nan 0.000 0.513 176 N N 1.590 119.960 118.700 -0.550 0.000 2.466 176 N HA -0.054 4.683 4.740 -0.004 0.000 0.263 176 N C -0.323 175.085 175.510 -0.171 0.000 1.178 176 N CA 0.343 53.265 53.050 -0.213 0.000 0.983 176 N CB 0.132 38.358 38.487 -0.435 0.000 1.331 176 N HN 0.440 nan 8.380 nan 0.000 0.500 177 Y N 1.089 121.497 120.300 0.180 0.000 2.511 177 Y HA 0.057 4.605 4.550 -0.004 0.000 0.279 177 Y C 1.262 177.216 175.900 0.090 0.000 1.157 177 Y CA 0.141 58.292 58.100 0.086 0.000 1.300 177 Y CB 0.350 38.847 38.460 0.062 0.000 1.052 177 Y HN 0.477 nan 8.280 nan 0.000 0.529 178 D N -1.372 119.192 120.400 0.272 0.000 2.144 178 D HA -0.211 4.426 4.640 -0.004 0.000 0.200 178 D C 1.644 178.052 176.300 0.179 0.000 0.978 178 D CA 1.216 55.343 54.000 0.213 0.000 0.833 178 D CB -0.296 40.647 40.800 0.237 0.000 0.961 178 D HN 0.325 nan 8.370 nan 0.000 0.470 179 Y N 0.926 121.245 120.300 0.032 0.000 2.206 179 Y HA 0.036 4.584 4.550 -0.004 0.000 0.292 179 Y C 1.833 177.713 175.900 -0.034 0.000 1.123 179 Y CA 0.942 59.026 58.100 -0.027 0.000 1.142 179 Y CB -0.185 38.216 38.460 -0.099 0.000 1.006 179 Y HN -0.089 nan 8.280 nan 0.000 0.518 180 I N -0.680 119.860 120.570 -0.050 0.000 2.226 180 I HA -0.306 3.862 4.170 -0.004 0.000 0.245 180 I C 1.984 178.044 176.117 -0.095 0.000 1.100 180 I CA 0.901 62.131 61.300 -0.118 0.000 1.374 180 I CB -0.378 37.629 38.000 0.012 0.000 1.057 180 I HN 0.244 nan 8.210 nan 0.000 0.413 181 L N 0.662 121.879 121.223 -0.010 0.000 2.027 181 L HA -0.195 4.142 4.340 -0.004 0.000 0.206 181 L C 2.913 179.743 176.870 -0.067 0.000 1.074 181 L CA 2.241 57.067 54.840 -0.023 0.000 0.745 181 L CB -1.082 40.986 42.059 0.015 0.000 0.898 181 L HN 0.348 nan 8.230 nan 0.000 0.433 182 S N -1.735 113.917 115.700 -0.080 0.000 2.368 182 S HA -0.185 4.282 4.470 -0.004 0.000 0.225 182 S C 1.808 176.316 174.600 -0.154 0.000 1.030 182 S CA 1.644 59.788 58.200 -0.093 0.000 0.999 182 S CB -1.074 62.090 63.200 -0.059 0.000 0.844 182 S HN 0.582 nan 8.310 nan 0.000 0.459 183 T N -3.252 111.134 114.554 -0.281 0.000 3.060 183 T HA 0.515 4.863 4.350 -0.004 0.000 0.249 183 T C 1.680 176.257 174.700 -0.206 0.000 1.079 183 T CA 0.687 62.617 62.100 -0.283 0.000 1.013 183 T CB -0.171 68.407 68.868 -0.484 0.000 0.975 183 T HN 1.158 nan 8.240 nan 0.000 0.518 184 G N 0.574 109.269 108.800 -0.174 0.000 2.228 184 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.270 184 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.270 184 G C 0.246 175.072 174.900 -0.123 0.000 0.976 184 G CA 0.229 45.256 45.100 -0.121 0.000 0.636 184 G HN 0.768 nan 8.290 nan 0.000 0.542 185 C N 0.318 119.519 119.300 -0.165 0.000 2.614 185 C HA 0.897 5.355 4.460 -0.004 0.000 0.320 185 C C 0.742 175.647 174.990 -0.142 0.000 1.200 185 C CA -0.255 58.681 59.018 -0.137 0.000 1.700 185 C CB 1.586 29.255 27.740 -0.118 0.000 2.275 185 C HN 1.126 nan 8.230 nan 0.000 0.492 186 A N 2.791 125.549 122.820 -0.103 0.000 2.289 186 A HA 0.671 4.988 4.320 -0.004 0.000 0.298 186 A C -2.289 175.270 177.584 -0.042 0.000 1.208 186 A CA -0.829 51.154 52.037 -0.089 0.000 0.845 186 A CB -0.504 18.427 19.000 -0.115 0.000 1.125 186 A HN 0.795 nan 8.150 nan 0.000 0.517 187 P HA -0.087 nan 4.420 nan 0.000 0.270 187 P C -2.154 175.144 177.300 -0.004 0.000 1.167 187 P CA -0.144 62.980 63.100 0.039 0.000 0.759 187 P CB -0.010 31.665 31.700 -0.043 0.000 0.777 188 P HA -0.077 nan 4.420 nan 0.000 0.232 188 P C 0.987 178.292 177.300 0.008 0.000 1.606 188 P CA 1.082 64.185 63.100 0.005 0.000 1.105 188 P CB -0.836 30.868 31.700 0.006 0.000 1.919 189 G N 0.647 109.458 108.800 0.018 0.000 2.262 189 G HA2 -0.406 3.552 3.960 -0.004 0.000 0.269 189 G HA3 -0.406 3.552 3.960 -0.004 0.000 0.269 189 G C 0.666 175.579 174.900 0.022 0.000 0.984 189 G CA 0.840 45.967 45.100 0.045 0.000 0.649 189 G HN 0.853 nan 8.290 nan 0.000 0.548 190 K N 0.549 120.944 120.400 -0.008 0.000 2.315 190 K HA 0.424 4.741 4.320 -0.004 0.000 0.281 190 K C 0.295 176.866 176.600 -0.048 0.000 1.086 190 K CA 0.381 56.650 56.287 -0.029 0.000 1.042 190 K CB -0.060 32.419 32.500 -0.035 0.000 0.949 190 K HN 0.604 nan 8.250 nan 0.000 0.450 191 N N 2.186 120.831 118.700 -0.091 0.000 2.405 191 N HA 0.375 5.113 4.740 -0.004 0.000 0.299 191 N C 0.450 175.844 175.510 -0.193 0.000 1.075 191 N CA -0.542 52.413 53.050 -0.159 0.000 0.884 191 N CB 1.443 39.631 38.487 -0.498 0.000 1.194 191 N HN 0.419 nan 8.380 nan 0.000 0.491 192 I N 0.503 120.951 120.570 -0.204 0.000 3.854 192 I HA 0.234 4.401 4.170 -0.004 0.000 0.312 192 I C 0.801 176.750 176.117 -0.281 0.000 1.273 192 I CA 0.360 61.511 61.300 -0.249 0.000 1.298 192 I CB -0.386 37.390 38.000 -0.373 0.000 1.071 192 I HN 0.370 nan 8.210 nan 0.000 0.428 193 Y N 1.237 121.289 120.300 -0.413 0.000 2.397 193 Y HA 0.202 4.750 4.550 -0.004 0.000 0.292 193 Y C 0.480 176.300 175.900 -0.134 0.000 1.115 193 Y CA 0.593 58.438 58.100 -0.425 0.000 1.208 193 Y CB -0.124 37.983 38.460 -0.589 0.000 1.046 193 Y HN 0.331 nan 8.280 nan 0.000 0.552 194 Y N -1.285 119.040 120.300 0.043 0.000 2.562 194 Y HA 0.510 5.057 4.550 -0.004 0.000 0.345 194 Y C -1.081 174.842 175.900 0.039 0.000 1.045 194 Y CA -2.666 55.456 58.100 0.037 0.000 1.028 194 Y CB 0.782 39.242 38.460 0.000 0.000 1.297 194 Y HN -0.216 nan 8.280 nan 0.000 0.463 195 K N 1.287 121.821 120.400 0.224 0.000 2.267 195 K HA 0.397 4.715 4.320 -0.004 0.000 0.282 195 K C -0.483 176.250 176.600 0.221 0.000 1.078 195 K CA -0.544 55.829 56.287 0.143 0.000 0.903 195 K CB 1.577 34.136 32.500 0.098 0.000 1.111 195 K HN 0.632 nan 8.250 nan 0.000 0.475 196 S N 3.494 119.320 115.700 0.211 0.000 2.485 196 S HA 0.033 4.500 4.470 -0.004 0.000 0.312 196 S C 0.380 175.057 174.600 0.129 0.000 1.102 196 S CA -0.698 57.639 58.200 0.229 0.000 1.066 196 S CB 0.028 63.393 63.200 0.275 0.000 1.102 196 S HN 0.526 nan 8.310 nan 0.000 0.519 197 D N 3.009 123.463 120.400 0.091 0.000 2.277 197 D HA -0.011 4.627 4.640 -0.004 0.000 0.208 197 D C 0.547 176.881 176.300 0.056 0.000 0.962 197 D CA 0.332 54.367 54.000 0.059 0.000 0.865 197 D CB 0.101 40.921 40.800 0.034 0.000 0.939 197 D HN 0.387 nan 8.370 nan 0.000 0.510 198 L N 1.388 122.652 121.223 0.068 0.000 2.350 198 L HA 0.185 4.523 4.340 -0.004 0.000 0.275 198 L C -0.054 176.867 176.870 0.084 0.000 1.099 198 L CA -0.034 54.845 54.840 0.066 0.000 0.808 198 L CB 1.449 43.553 42.059 0.075 0.000 1.149 198 L HN -0.281 nan 8.230 nan 0.000 0.442 199 T N 4.967 119.550 114.554 0.049 0.000 2.869 199 T HA 0.485 4.832 4.350 -0.004 0.000 0.295 199 T C -0.408 174.309 174.700 0.028 0.000 0.987 199 T CA -0.407 61.719 62.100 0.042 0.000 1.109 199 T CB 0.467 69.347 68.868 0.021 0.000 0.932 199 T HN 0.517 nan 8.240 nan 0.000 0.518 200 K N 1.614 122.051 120.400 0.062 0.000 2.532 200 K HA 0.483 4.800 4.320 -0.004 0.000 0.265 200 K C -1.539 175.101 176.600 0.066 0.000 0.948 200 K CA -0.936 55.390 56.287 0.066 0.000 0.842 200 K CB 2.227 34.822 32.500 0.159 0.000 1.392 200 K HN 0.521 nan 8.250 nan 0.000 0.436 201 D N 1.856 122.283 120.400 0.045 0.000 2.502 201 D HA 0.437 5.075 4.640 -0.004 0.000 0.249 201 D C -1.211 175.070 176.300 -0.033 0.000 1.092 201 D CA -0.464 53.557 54.000 0.036 0.000 0.839 201 D CB 0.991 41.842 40.800 0.085 0.000 1.264 201 D HN 0.381 nan 8.370 nan 0.000 0.511 202 I N 3.152 123.678 120.570 -0.073 0.000 2.382 202 I HA 0.253 4.420 4.170 -0.004 0.000 0.286 202 I C -0.157 175.859 176.117 -0.168 0.000 1.002 202 I CA -0.651 60.534 61.300 -0.192 0.000 1.135 202 I CB 2.010 39.870 38.000 -0.234 0.000 1.288 202 I HN 0.244 nan 8.210 nan 0.000 0.448 203 T N 4.406 118.849 114.554 -0.184 0.000 2.743 203 T HA 0.278 4.625 4.350 -0.004 0.000 0.293 203 T C 0.152 174.761 174.700 -0.153 0.000 0.945 203 T CA -0.218 61.802 62.100 -0.133 0.000 1.030 203 T CB 0.777 69.585 68.868 -0.099 0.000 0.912 203 T HN 0.465 nan 8.240 nan 0.000 0.483 204 T N 3.409 117.892 114.554 -0.119 0.000 2.767 204 T HA 0.442 4.789 4.350 -0.004 0.000 0.284 204 T C -0.020 174.636 174.700 -0.072 0.000 0.973 204 T CA -0.613 61.426 62.100 -0.101 0.000 0.996 204 T CB 0.865 69.675 68.868 -0.095 0.000 0.927 204 T HN 0.402 nan 8.240 nan 0.000 0.456 205 S N 2.510 118.176 115.700 -0.056 0.000 2.498 205 S HA 0.540 5.007 4.470 -0.004 0.000 0.317 205 S C -0.168 174.410 174.600 -0.036 0.000 1.090 205 S CA -0.721 57.452 58.200 -0.044 0.000 1.089 205 S CB 1.085 64.262 63.200 -0.038 0.000 0.997 205 S HN 0.503 nan 8.310 nan 0.000 0.470 206 V N 4.262 124.151 119.914 -0.041 0.000 2.483 206 V HA 0.540 4.658 4.120 -0.004 0.000 0.295 206 V C -0.417 175.655 176.094 -0.037 0.000 1.035 206 V CA -0.774 61.499 62.300 -0.045 0.000 0.896 206 V CB 1.504 33.296 31.823 -0.052 0.000 0.986 206 V HN 0.731 nan 8.190 nan 0.000 0.447 207 L N 4.474 125.678 121.223 -0.032 0.000 2.333 207 L HA 0.732 5.069 4.340 -0.004 0.000 0.280 207 L C -0.073 176.793 176.870 -0.006 0.000 1.004 207 L CA 0.441 55.274 54.840 -0.010 0.000 0.820 207 L CB 2.098 44.170 42.059 0.022 0.000 1.247 207 L HN 0.749 nan 8.230 nan 0.000 0.416 208 T N 4.316 118.859 114.554 -0.017 0.000 2.786 208 T HA 0.501 4.848 4.350 -0.004 0.000 0.283 208 T C -0.638 174.043 174.700 -0.033 0.000 0.992 208 T CA -0.426 61.662 62.100 -0.020 0.000 0.954 208 T CB 1.413 70.265 68.868 -0.027 0.000 0.934 208 T HN 0.285 nan 8.240 nan 0.000 0.440 209 V N 5.120 125.007 119.914 -0.046 0.000 2.311 209 V HA 0.330 4.448 4.120 -0.004 0.000 0.275 209 V C 0.233 176.291 176.094 -0.060 0.000 1.022 209 V CA -0.878 61.367 62.300 -0.091 0.000 0.830 209 V CB 0.125 31.817 31.823 -0.217 0.000 1.012 209 V HN 1.008 nan 8.190 nan 0.000 0.452 210 N N 4.676 123.348 118.700 -0.047 0.000 2.780 210 N HA -0.223 4.515 4.740 -0.004 0.000 0.247 210 N C 0.824 176.323 175.510 -0.019 0.000 1.076 210 N CA 1.086 54.117 53.050 -0.031 0.000 0.688 210 N CB -1.379 37.090 38.487 -0.031 0.000 0.957 210 N HN 1.062 nan 8.380 nan 0.000 0.551 211 N N -1.405 117.284 118.700 -0.019 0.000 2.863 211 N HA -0.268 4.470 4.740 -0.004 0.000 0.245 211 N C -0.384 175.122 175.510 -0.008 0.000 1.001 211 N CA 1.545 54.587 53.050 -0.013 0.000 0.901 211 N CB -0.259 38.223 38.487 -0.008 0.000 1.124 211 N HN 0.562 nan 8.380 nan 0.000 0.582 212 K N 1.062 121.459 120.400 -0.006 0.000 2.265 212 K HA 0.560 4.878 4.320 -0.004 0.000 0.267 212 K C -0.156 176.442 176.600 -0.004 0.000 0.994 212 K CA -0.012 56.279 56.287 0.005 0.000 0.860 212 K CB 1.162 33.677 32.500 0.026 0.000 1.099 212 K HN 0.222 nan 8.250 nan 0.000 0.448 213 A N 3.600 126.398 122.820 -0.037 0.000 2.565 213 A HA -0.056 4.262 4.320 -0.004 0.000 0.237 213 A C 0.364 177.866 177.584 -0.136 0.000 1.053 213 A CA 0.443 52.422 52.037 -0.097 0.000 0.755 213 A CB -0.017 18.893 19.000 -0.149 0.000 0.980 213 A HN 1.049 nan 8.150 nan 0.000 0.506 214 H N 1.687 120.600 119.070 -0.261 0.000 3.583 214 H HA 0.439 4.993 4.556 -0.003 0.000 0.251 214 H C -0.214 174.920 175.328 -0.324 0.000 1.060 214 H CA 0.638 56.522 56.048 -0.273 0.000 1.159 214 H CB 0.455 30.152 29.762 -0.107 0.000 1.496 214 H HN 0.733 nan 8.280 nan 0.000 0.540 215 M N 1.399 120.833 119.600 -0.278 0.000 2.523 215 M HA 0.291 4.768 4.480 -0.004 0.000 0.287 215 M C -2.325 173.886 176.300 -0.147 0.000 1.160 215 M CA -0.538 54.610 55.300 -0.252 0.000 0.902 215 M CB 2.488 35.005 32.600 -0.138 0.000 1.752 215 M HN -0.148 nan 8.290 nan 0.000 0.504 216 V N 2.514 122.370 119.914 -0.097 0.000 2.487 216 V HA 0.648 4.765 4.120 -0.004 0.000 0.298 216 V C -0.592 175.566 176.094 0.105 0.000 1.028 216 V CA -0.330 61.965 62.300 -0.008 0.000 0.860 216 V CB 2.255 34.078 31.823 0.001 0.000 0.991 216 V HN 0.911 nan 8.190 nan 0.000 0.427 217 T N 6.590 121.180 114.554 0.060 0.000 2.792 217 T HA 0.657 5.004 4.350 -0.004 0.000 0.280 217 T C -0.550 174.161 174.700 0.019 0.000 0.990 217 T CA -0.346 61.795 62.100 0.070 0.000 0.960 217 T CB 1.035 69.909 68.868 0.010 0.000 0.939 217 T HN 0.342 nan 8.240 nan 0.000 0.439 218 L N 3.064 124.306 121.223 0.032 0.000 2.322 218 L HA 0.525 4.862 4.340 -0.004 0.000 0.281 218 L C -0.331 176.338 176.870 -0.336 0.000 1.014 218 L CA -0.927 53.777 54.840 -0.227 0.000 0.815 218 L CB 1.427 43.259 42.059 -0.379 0.000 1.247 218 L HN 0.511 nan 8.230 nan 0.000 0.421 219 D N 2.824 122.997 120.400 -0.379 0.000 2.392 219 D HA 0.276 4.914 4.640 -0.004 0.000 0.228 219 D C -0.993 175.048 176.300 -0.431 0.000 1.074 219 D CA -0.205 53.616 54.000 -0.298 0.000 0.838 219 D CB 1.357 42.061 40.800 -0.159 0.000 1.067 219 D HN 0.203 nan 8.370 nan 0.000 0.511 220 Y N 0.764 120.737 120.300 -0.546 0.000 2.350 220 Y HA 0.223 4.771 4.550 -0.004 0.000 0.340 220 Y C 1.077 176.732 175.900 -0.408 0.000 1.006 220 Y CA -0.451 57.302 58.100 -0.577 0.000 1.166 220 Y CB 1.254 39.077 38.460 -1.061 0.000 1.168 220 Y HN -0.000 nan 8.280 nan 0.000 0.502 221 T N 4.389 118.902 114.554 -0.069 0.000 2.801 221 T HA 0.424 4.771 4.350 -0.004 0.000 0.306 221 T C -0.270 174.370 174.700 -0.099 0.000 1.020 221 T CA -0.556 61.529 62.100 -0.026 0.000 0.948 221 T CB 0.141 69.051 68.868 0.070 0.000 0.962 221 T HN 0.284 nan 8.240 nan 0.000 0.465 222 V N 3.297 123.143 119.914 -0.113 0.000 2.481 222 V HA 0.588 4.706 4.120 -0.004 0.000 0.286 222 V C 0.754 176.546 176.094 -0.502 0.000 1.042 222 V CA -0.706 61.486 62.300 -0.180 0.000 0.928 222 V CB 1.256 33.096 31.823 0.028 0.000 0.986 222 V HN 0.948 nan 8.190 nan 0.000 0.462 223 Q N 3.918 123.352 119.800 -0.609 0.000 2.678 223 Q HA 0.489 4.827 4.340 -0.004 0.000 0.222 223 Q C -0.060 175.802 176.000 -0.231 0.000 1.281 223 Q CA -0.360 54.998 55.803 -0.742 0.000 0.994 223 Q CB 0.252 28.689 28.738 -0.501 0.000 1.452 223 Q HN 1.168 nan 8.270 nan 0.000 0.570 224 V N -1.115 118.714 119.914 -0.142 0.000 2.617 224 V HA 0.564 4.681 4.120 -0.004 0.000 0.304 224 V C -1.157 174.942 176.094 0.009 0.000 1.040 224 V CA -0.694 61.589 62.300 -0.028 0.000 1.149 224 V CB 0.240 32.070 31.823 0.013 0.000 0.914 224 V HN 0.582 nan 8.190 nan 0.000 0.487 225 P HA 0.527 nan 4.420 nan 0.000 0.259 225 P C 0.693 178.015 177.300 0.036 0.000 1.211 225 P CA 0.942 64.058 63.100 0.026 0.000 0.810 225 P CB -0.460 31.251 31.700 0.018 0.000 0.815 226 G N 1.353 110.183 108.800 0.050 0.000 2.306 226 G HA2 0.496 4.453 3.960 -0.004 0.000 0.262 226 G HA3 0.496 4.453 3.960 -0.004 0.000 0.262 226 G C 0.406 175.348 174.900 0.070 0.000 1.263 226 G CA 0.166 45.297 45.100 0.052 0.000 1.088 226 G HN 1.616 nan 8.290 nan 0.000 0.489 234 G N 0.341 109.301 108.800 0.267 0.000 2.416 234 G HA2 0.714 4.671 3.960 -0.004 0.000 0.329 234 G HA3 0.714 4.671 3.960 -0.004 0.000 0.329 234 G C -0.801 174.314 174.900 0.359 0.000 1.173 234 G CA -0.546 44.722 45.100 0.279 0.000 0.929 234 G HN 0.373 nan 8.290 nan 0.000 0.475 235 F N 1.300 121.279 119.950 0.048 0.000 2.500 235 F HA 0.560 5.085 4.527 -0.004 0.000 0.349 235 F C 0.459 176.295 175.800 0.060 0.000 1.127 235 F CA -0.665 57.367 58.000 0.053 0.000 0.998 235 F CB 2.107 41.132 39.000 0.041 0.000 1.237 235 F HN 0.327 nan 8.300 nan 0.000 0.439 236 S N 3.000 118.772 115.700 0.120 0.000 2.671 236 S HA 0.865 5.332 4.470 -0.004 0.000 0.299 236 S C -0.862 173.807 174.600 0.116 0.000 1.116 236 S CA -1.055 57.219 58.200 0.124 0.000 0.912 236 S CB 2.869 66.139 63.200 0.117 0.000 1.130 236 S HN 0.590 nan 8.310 nan 0.000 0.501 237 K N -0.063 120.421 120.400 0.141 0.000 2.522 237 K HA 0.781 5.098 4.320 -0.004 0.000 0.275 237 K C -1.620 175.119 176.600 0.232 0.000 1.006 237 K CA -0.933 55.433 56.287 0.133 0.000 0.890 237 K CB 1.392 33.912 32.500 0.034 0.000 1.475 237 K HN 0.589 nan 8.250 nan 0.000 0.441 238 F N -1.583 118.430 119.950 0.105 0.000 2.662 238 F HA 0.676 5.200 4.527 -0.004 0.000 0.312 238 F C -1.273 174.618 175.800 0.151 0.000 1.113 238 F CA -1.133 56.924 58.000 0.095 0.000 0.951 238 F CB 1.607 40.669 39.000 0.103 0.000 1.344 238 F HN 0.781 nan 8.300 nan 0.000 0.462 239 R N 2.005 122.640 120.500 0.224 0.000 2.795 239 R HA 0.916 5.253 4.340 -0.004 0.000 0.275 239 R C -2.403 174.015 176.300 0.197 0.000 0.981 239 R CA -0.870 55.306 56.100 0.127 0.000 0.917 239 R CB 2.326 32.641 30.300 0.025 0.000 1.202 239 R HN 0.972 nan 8.270 nan 0.000 0.469 240 L N 1.008 122.346 121.223 0.192 0.000 2.465 240 L HA 0.487 4.825 4.340 -0.004 0.000 0.257 240 L C -0.843 176.019 176.870 -0.014 0.000 0.988 240 L CA -0.824 54.056 54.840 0.066 0.000 0.827 240 L CB 2.991 45.155 42.059 0.174 0.000 1.397 240 L HN 0.779 nan 8.230 nan 0.000 0.410 241 S N 0.007 115.570 115.700 -0.228 0.000 2.600 241 S HA 0.849 5.316 4.470 -0.004 0.000 0.300 241 S C -1.700 172.700 174.600 -0.333 0.000 1.087 241 S CA -0.511 57.618 58.200 -0.119 0.000 0.965 241 S CB 1.797 64.962 63.200 -0.059 0.000 1.089 241 S HN 0.339 nan 8.310 nan 0.000 0.496 242 Y N -0.157 120.181 120.300 0.063 0.000 2.571 242 Y HA 0.407 4.955 4.550 -0.004 0.000 0.341 242 Y C -0.983 174.855 175.900 -0.103 0.000 1.076 242 Y CA -1.116 57.038 58.100 0.089 0.000 1.029 242 Y CB 0.804 39.372 38.460 0.181 0.000 1.308 242 Y HN 0.694 nan 8.280 nan 0.000 0.461 243 Y N 5.565 125.843 120.300 -0.037 0.000 2.336 243 Y HA 0.402 4.950 4.550 -0.004 0.000 0.335 243 Y C -2.321 173.234 175.900 -0.574 0.000 1.046 243 Y CA -2.733 55.200 58.100 -0.278 0.000 1.198 243 Y CB 1.367 39.677 38.460 -0.251 0.000 1.182 243 Y HN 0.249 nan 8.280 nan 0.000 0.502 244 P HA 0.048 nan 4.420 nan 0.000 0.247 244 P C -0.975 176.028 177.300 -0.495 0.000 1.756 244 P CA 0.202 62.575 63.100 -1.212 0.000 1.117 244 P CB -0.145 31.095 31.700 -0.767 0.000 1.869 245 H N 1.620 120.656 119.070 -0.056 0.000 2.848 245 H HA 0.086 4.639 4.556 -0.004 0.000 0.317 245 H C 0.432 175.805 175.328 0.074 0.000 1.046 245 H CA 0.209 56.336 56.048 0.132 0.000 1.470 245 H CB 0.623 30.361 29.762 -0.038 0.000 1.483 245 H HN 0.377 nan 8.280 nan 0.000 0.548 246 C N 4.618 124.046 119.300 0.213 0.000 2.401 246 C HA -0.020 4.438 4.460 -0.004 0.000 0.365 246 C C 2.232 177.302 174.990 0.133 0.000 1.250 246 C CA -0.725 58.399 59.018 0.176 0.000 2.131 246 C CB 0.431 28.261 27.740 0.149 0.000 2.445 246 C HN 0.822 nan 8.230 nan 0.000 0.550 247 L N 4.398 125.690 121.223 0.114 0.000 2.010 247 L HA -0.214 4.124 4.340 -0.004 0.000 0.219 247 L C 2.426 179.364 176.870 0.113 0.000 1.077 247 L CA 2.885 57.750 54.840 0.041 0.000 0.773 247 L CB -0.928 40.891 42.059 -0.399 0.000 0.892 247 L HN 0.833 nan 8.230 nan 0.000 0.436 248 A N -1.714 121.155 122.820 0.081 0.000 1.865 248 A HA -0.264 4.053 4.320 -0.004 0.000 0.217 248 A C 2.531 180.166 177.584 0.085 0.000 1.191 248 A CA 2.305 54.392 52.037 0.083 0.000 0.623 248 A CB -1.350 17.693 19.000 0.072 0.000 0.826 248 A HN 0.588 nan 8.150 nan 0.000 0.444 249 S N -1.769 113.997 115.700 0.110 0.000 2.370 249 S HA -0.177 4.291 4.470 -0.004 0.000 0.226 249 S C 1.785 176.437 174.600 0.087 0.000 1.033 249 S CA 1.743 60.011 58.200 0.113 0.000 1.011 249 S CB -0.508 62.799 63.200 0.178 0.000 0.852 249 S HN 0.509 nan 8.310 nan 0.000 0.457 250 F N 1.930 121.852 119.950 -0.048 0.000 2.163 250 F HA 0.007 4.531 4.527 -0.004 0.000 0.297 250 F C 2.540 178.186 175.800 -0.256 0.000 1.094 250 F CA 1.812 59.694 58.000 -0.197 0.000 1.290 250 F CB -0.853 37.943 39.000 -0.340 0.000 1.017 250 F HN 0.182 nan 8.300 nan 0.000 0.483 251 T N -0.377 114.179 114.554 0.003 0.000 2.720 251 T HA -0.263 4.085 4.350 -0.004 0.000 0.268 251 T C 1.890 176.423 174.700 -0.279 0.000 1.037 251 T CA 1.749 63.772 62.100 -0.128 0.000 1.144 251 T CB -0.368 68.534 68.868 0.058 0.000 0.864 251 T HN 0.402 nan 8.240 nan 0.000 0.444 252 E N 0.118 120.221 120.200 -0.162 0.000 2.077 252 E HA -0.128 4.219 4.350 -0.004 0.000 0.193 252 E C 2.063 178.535 176.600 -0.213 0.000 0.989 252 E CA 0.863 57.176 56.400 -0.145 0.000 0.800 252 E CB -0.076 29.584 29.700 -0.067 0.000 0.746 252 E HN 0.230 nan 8.360 nan 0.000 0.452 253 L N 0.261 121.305 121.223 -0.299 0.000 2.056 253 L HA -0.126 4.211 4.340 -0.004 0.000 0.207 253 L C 2.422 178.989 176.870 -0.505 0.000 1.078 253 L CA 1.053 55.664 54.840 -0.382 0.000 0.749 253 L CB -0.760 41.031 42.059 -0.448 0.000 0.901 253 L HN 0.104 nan 8.230 nan 0.000 0.433 254 V N -1.075 118.427 119.914 -0.686 0.000 2.548 254 V HA -0.266 3.851 4.120 -0.004 0.000 0.249 254 V C 2.359 178.310 176.094 -0.238 0.000 1.055 254 V CA 1.460 63.417 62.300 -0.571 0.000 1.065 254 V CB -0.044 31.434 31.823 -0.574 0.000 0.681 254 V HN 0.579 nan 8.190 nan 0.000 0.462 255 Q N -0.431 119.252 119.800 -0.196 0.000 2.046 255 Q HA -0.244 4.094 4.340 -0.004 0.000 0.200 255 Q C 2.252 178.248 176.000 -0.007 0.000 0.975 255 Q CA 1.799 57.591 55.803 -0.019 0.000 0.836 255 Q CB -0.298 28.381 28.738 -0.097 0.000 0.896 255 Q HN 0.732 nan 8.270 nan 0.000 0.428 256 E N 0.639 120.780 120.200 -0.099 0.000 2.219 256 E HA -0.217 4.130 4.350 -0.004 0.000 0.198 256 E C 1.689 178.222 176.600 -0.112 0.000 0.998 256 E CA 0.921 57.270 56.400 -0.086 0.000 0.818 256 E CB -0.001 29.636 29.700 -0.106 0.000 0.741 256 E HN 0.335 nan 8.360 nan 0.000 0.477 257 A N -0.207 122.485 122.820 -0.214 0.000 2.066 257 A HA -0.079 4.239 4.320 -0.004 0.000 0.218 257 A C 1.437 178.812 177.584 -0.348 0.000 1.157 257 A CA 0.688 52.524 52.037 -0.335 0.000 0.670 257 A CB -0.350 18.329 19.000 -0.535 0.000 0.804 257 A HN 0.299 nan 8.150 nan 0.000 0.453 258 F N -1.033 118.871 119.950 -0.076 0.000 2.727 258 F HA 0.355 4.880 4.527 -0.004 0.000 0.302 258 F C 1.787 177.570 175.800 -0.028 0.000 1.097 258 F CA 0.384 58.360 58.000 -0.041 0.000 1.330 258 F CB 0.204 39.187 39.000 -0.028 0.000 1.084 258 F HN 0.331 nan 8.300 nan 0.000 0.578 259 G N -0.029 108.833 108.800 0.103 0.000 2.136 259 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.242 259 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.242 259 G C 1.258 176.197 174.900 0.065 0.000 0.989 259 G CA 0.097 45.234 45.100 0.061 0.000 0.682 259 G HN 1.099 nan 8.290 nan 0.000 0.522 260 G N -1.010 107.841 108.800 0.084 0.000 2.184 260 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.264 260 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.264 260 G C 0.470 175.404 174.900 0.056 0.000 0.975 260 G CA 0.977 46.111 45.100 0.058 0.000 0.642 260 G HN 1.200 nan 8.290 nan 0.000 0.536 261 R N 0.543 121.088 120.500 0.075 0.000 3.570 261 R HA 0.543 4.880 4.340 -0.004 0.000 0.233 261 R C 0.437 176.723 176.300 -0.022 0.000 1.492 261 R CA 0.344 56.468 56.100 0.038 0.000 1.504 261 R CB -0.419 29.913 30.300 0.054 0.000 1.314 261 R HN 0.895 nan 8.270 nan 0.000 0.687 262 C N -2.062 117.208 119.300 -0.050 0.000 3.176 262 C HA 0.262 4.719 4.460 -0.004 0.000 0.343 262 C C -1.459 173.497 174.990 -0.056 0.000 1.332 262 C CA -1.338 57.592 59.018 -0.147 0.000 1.200 262 C CB 1.517 29.014 27.740 -0.405 0.000 1.440 262 C HN 0.561 nan 8.230 nan 0.000 0.458 263 Q N 0.670 120.434 119.800 -0.060 0.000 2.271 263 Q HA 0.577 4.915 4.340 -0.004 0.000 0.258 263 Q C -1.104 174.931 176.000 0.059 0.000 0.936 263 Q CA -0.001 55.811 55.803 0.015 0.000 0.909 263 Q CB 1.632 30.376 28.738 0.010 0.000 1.253 263 Q HN 0.826 nan 8.270 nan 0.000 0.440 264 H N 0.630 119.713 119.070 0.023 0.000 2.658 264 H HA 0.474 5.027 4.556 -0.004 0.000 0.337 264 H C -1.411 173.975 175.328 0.096 0.000 1.009 264 H CA -0.404 55.686 56.048 0.069 0.000 1.231 264 H CB 1.169 30.988 29.762 0.095 0.000 1.508 264 H HN 0.602 nan 8.280 nan 0.000 0.517 265 S N 4.030 119.417 115.700 -0.521 0.000 2.548 265 S HA 0.564 5.032 4.470 -0.004 0.000 0.286 265 S C -1.263 173.094 174.600 -0.404 0.000 1.098 265 S CA -0.790 57.194 58.200 -0.359 0.000 0.930 265 S CB 1.652 64.800 63.200 -0.087 0.000 1.070 265 S HN 0.630 nan 8.310 nan 0.000 0.480 266 V N 4.081 123.858 119.914 -0.228 0.000 2.495 266 V HA 0.645 4.762 4.120 -0.004 0.000 0.298 266 V C -1.007 175.079 176.094 -0.013 0.000 1.031 266 V CA -0.961 61.222 62.300 -0.195 0.000 0.871 266 V CB 1.079 32.743 31.823 -0.266 0.000 0.988 266 V HN 0.977 nan 8.190 nan 0.000 0.432 267 L N 5.615 126.820 121.223 -0.030 0.000 2.375 267 L HA 0.779 5.117 4.340 -0.004 0.000 0.268 267 L C 0.772 177.631 176.870 -0.018 0.000 1.058 267 L CA -0.347 54.498 54.840 0.008 0.000 0.803 267 L CB 1.675 43.699 42.059 -0.059 0.000 1.212 267 L HN 0.775 nan 8.230 nan 0.000 0.451 268 G N -0.208 108.587 108.800 -0.008 0.000 3.378 268 G HA2 0.430 4.388 3.960 -0.004 0.000 0.332 268 G HA3 0.430 4.388 3.960 -0.004 0.000 0.332 268 G C -0.760 174.019 174.900 -0.201 0.000 1.490 268 G CA -0.184 44.851 45.100 -0.109 0.000 1.068 268 G HN 0.692 nan 8.290 nan 0.000 0.492 269 D N 1.613 121.721 120.400 -0.486 0.000 2.760 269 D HA -0.195 4.442 4.640 -0.004 0.000 0.244 269 D C 0.696 176.490 176.300 -0.843 0.000 1.096 269 D CA 1.070 54.578 54.000 -0.820 0.000 0.716 269 D CB -1.459 39.101 40.800 -0.401 0.000 1.075 269 D HN 0.629 nan 8.370 nan 0.000 0.434 270 F N -3.167 116.451 119.950 -0.554 0.000 2.619 270 F HA -0.321 4.204 4.527 -0.004 0.000 0.425 270 F C 1.025 176.656 175.800 -0.282 0.000 0.575 270 F CA 1.101 58.684 58.000 -0.694 0.000 1.289 270 F CB -1.749 36.906 39.000 -0.575 0.000 1.859 270 F HN 0.184 nan 8.300 nan 0.000 0.280 271 K N 1.978 122.351 120.400 -0.045 0.000 2.203 271 K HA 0.495 4.813 4.320 -0.004 0.000 0.251 271 K C -2.476 174.158 176.600 0.057 0.000 0.944 271 K CA -1.981 54.318 56.287 0.021 0.000 0.829 271 K CB 1.603 34.087 32.500 -0.026 0.000 1.125 271 K HN -0.245 nan 8.250 nan 0.000 0.430 272 P HA -0.119 nan 4.420 nan 0.000 0.266 272 P C -1.325 176.058 177.300 0.139 0.000 1.195 272 P CA 0.196 63.355 63.100 0.100 0.000 0.768 272 P CB 0.316 32.059 31.700 0.071 0.000 0.838 273 Y N 4.378 124.704 120.300 0.042 0.000 2.342 273 Y HA 0.303 4.851 4.550 -0.004 0.000 0.338 273 Y C 0.074 176.012 175.900 0.063 0.000 0.965 273 Y CA -0.890 57.255 58.100 0.076 0.000 1.159 273 Y CB 0.877 39.418 38.460 0.134 0.000 1.157 273 Y HN 0.187 nan 8.280 nan 0.000 0.486 274 R N 6.980 127.204 120.500 -0.459 0.000 2.294 274 R HA 0.380 4.718 4.340 -0.004 0.000 0.319 274 R C -2.897 173.029 176.300 -0.623 0.000 0.984 274 R CA -2.839 53.046 56.100 -0.359 0.000 0.861 274 R CB 0.327 30.513 30.300 -0.189 0.000 1.104 274 R HN 0.561 nan 8.270 nan 0.000 0.451 275 P HA 0.001 nan 4.420 nan 0.000 0.264 275 P C 0.817 178.012 177.300 -0.175 0.000 1.183 275 P CA 1.193 64.153 63.100 -0.232 0.000 0.763 275 P CB 0.490 32.180 31.700 -0.017 0.000 0.807 276 G N 1.388 110.129 108.800 -0.098 0.000 2.176 276 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.253 276 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.253 276 G C 0.251 175.115 174.900 -0.060 0.000 0.979 276 G CA 0.284 45.359 45.100 -0.041 0.000 0.641 276 G HN 0.754 nan 8.290 nan 0.000 0.530 277 Q N -0.189 119.524 119.800 -0.145 0.000 2.479 277 Q HA 0.618 4.956 4.340 -0.004 0.000 0.267 277 Q C 1.667 177.670 176.000 0.004 0.000 1.071 277 Q CA 0.593 56.347 55.803 -0.082 0.000 0.935 277 Q CB 0.716 29.381 28.738 -0.122 0.000 1.295 277 Q HN 0.900 nan 8.270 nan 0.000 0.476 278 A N 1.984 124.821 122.820 0.029 0.000 1.854 278 A HA -0.143 4.174 4.320 -0.004 0.000 0.214 278 A C 0.603 178.225 177.584 0.063 0.000 1.192 278 A CA 0.774 52.836 52.037 0.042 0.000 0.611 278 A CB -0.657 18.368 19.000 0.042 0.000 0.832 278 A HN 0.793 nan 8.150 nan 0.000 0.442 279 Y N 1.368 121.649 120.300 -0.032 0.000 2.605 279 Y HA 0.350 4.897 4.550 -0.004 0.000 0.336 279 Y C -0.242 175.633 175.900 -0.043 0.000 1.111 279 Y CA -0.602 57.467 58.100 -0.051 0.000 1.422 279 Y CB 0.329 38.757 38.460 -0.053 0.000 1.193 279 Y HN 0.022 nan 8.280 nan 0.000 0.526 280 V N 9.941 129.483 119.914 -0.620 0.000 2.408 280 V HA 0.240 4.357 4.120 -0.004 0.000 0.267 280 V C -1.979 173.489 176.094 -1.043 0.000 1.047 280 V CA -1.808 60.122 62.300 -0.618 0.000 0.937 280 V CB 0.273 31.744 31.823 -0.587 0.000 0.999 280 V HN 0.720 nan 8.190 nan 0.000 0.472 281 P HA 0.258 nan 4.420 nan 0.000 0.274 281 P C 0.415 177.223 177.300 -0.820 0.000 1.231 281 P CA -0.366 62.238 63.100 -0.826 0.000 0.790 281 P CB 0.872 32.095 31.700 -0.795 0.000 0.951 282 C N 0.223 119.153 119.300 -0.617 0.000 2.492 282 C HA 0.106 4.563 4.460 -0.004 0.000 0.279 282 C C 0.588 175.094 174.990 -0.808 0.000 1.335 282 C CA 0.761 59.419 59.018 -0.600 0.000 1.734 282 C CB -1.063 26.466 27.740 -0.351 0.000 2.027 282 C HN 0.496 nan 8.230 nan 0.000 0.496 283 Y N -1.769 118.157 120.300 -0.623 0.000 2.536 283 Y HA 0.586 5.134 4.550 -0.004 0.000 0.347 283 Y C -0.541 174.914 175.900 -0.741 0.000 1.000 283 Y CA -1.128 56.636 58.100 -0.560 0.000 1.051 283 Y CB 0.764 39.046 38.460 -0.297 0.000 1.259 283 Y HN -0.083 nan 8.280 nan 0.000 0.468 284 F N 2.736 122.447 119.950 -0.398 0.000 2.427 284 F HA 0.543 5.068 4.527 -0.004 0.000 0.348 284 F C -0.800 174.747 175.800 -0.420 0.000 1.125 284 F CA -1.023 56.661 58.000 -0.527 0.000 0.989 284 F CB 0.991 39.566 39.000 -0.708 0.000 1.165 284 F HN 0.167 nan 8.300 nan 0.000 0.442 285 I N 3.951 124.444 120.570 -0.128 0.000 2.339 285 I HA 0.270 4.438 4.170 -0.004 0.000 0.290 285 I C -0.542 175.567 176.117 -0.013 0.000 0.994 285 I CA -0.477 60.822 61.300 -0.001 0.000 1.191 285 I CB 0.784 38.771 38.000 -0.021 0.000 1.343 285 I HN 0.418 nan 8.210 nan 0.000 0.458 286 H N 4.774 123.961 119.070 0.196 0.000 2.517 286 H HA 0.541 5.094 4.556 -0.004 0.000 0.317 286 H C -0.426 175.021 175.328 0.199 0.000 1.080 286 H CA -0.524 55.657 56.048 0.222 0.000 1.301 286 H CB 1.584 31.608 29.762 0.437 0.000 1.425 286 H HN 0.333 nan 8.280 nan 0.000 0.471 287 V N 6.071 126.093 119.914 0.179 0.000 2.409 287 V HA 0.439 4.556 4.120 -0.004 0.000 0.291 287 V C -1.404 174.742 176.094 0.086 0.000 1.020 287 V CA -0.676 61.716 62.300 0.154 0.000 0.848 287 V CB 0.459 32.369 31.823 0.145 0.000 0.990 287 V HN 0.529 nan 8.190 nan 0.000 0.430 288 L N 6.696 127.980 121.223 0.102 0.000 2.349 288 L HA 0.582 4.919 4.340 -0.004 0.000 0.278 288 L C -0.136 176.653 176.870 -0.134 0.000 0.996 288 L CA -0.176 54.672 54.840 0.013 0.000 0.825 288 L CB 1.790 43.894 42.059 0.075 0.000 1.243 288 L HN 0.600 nan 8.230 nan 0.000 0.412 289 K N 3.205 123.519 120.400 -0.143 0.000 2.248 289 K HA 0.294 4.612 4.320 -0.004 0.000 0.281 289 K C -0.312 176.138 176.600 -0.251 0.000 1.054 289 K CA -0.659 55.545 56.287 -0.138 0.000 0.903 289 K CB 0.798 33.283 32.500 -0.026 0.000 1.077 289 K HN 0.458 nan 8.250 nan 0.000 0.474 290 K N 3.433 123.672 120.400 -0.268 0.000 2.349 290 K HA 0.022 4.340 4.320 -0.004 0.000 0.289 290 K C 0.520 177.044 176.600 -0.127 0.000 1.064 290 K CA -0.054 56.051 56.287 -0.304 0.000 0.947 290 K CB 0.746 33.142 32.500 -0.174 0.000 1.007 290 K HN 0.665 nan 8.250 nan 0.000 0.478 291 T N 2.283 116.768 114.554 -0.114 0.000 2.570 291 T HA -0.106 4.242 4.350 -0.004 0.000 0.266 291 T C 0.822 175.514 174.700 -0.013 0.000 1.071 291 T CA 1.542 63.616 62.100 -0.044 0.000 1.172 291 T CB -0.160 68.691 68.868 -0.027 0.000 0.864 291 T HN 0.906 nan 8.240 nan 0.000 0.421 292 G N 0.000 108.801 108.800 0.002 0.000 5.446 292 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 292 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 292 G CA 0.000 45.113 45.100 0.022 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925