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 2fcu_1_B DATA FIRST_RESID 3 DATA SEQUENCE KKFALTAEQR ASFEKNGFIG PFDAYSPEEM KETWKRTRLR LLDRSAAAYQ DATA SEQUENCE DLDXXXXXTN IANYDRHLDD DFLASHICRP EICDRVESIL GPNVLCWRTE DATA SEQUENCE FFPKYPGDEG TDWHQADTFA NASGKPQIIW PXXXXFGGTI TVWTAFTDAN DATA SEQUENCE IANGCLQFIP GTQNSMNYDE TKRMTYEPDA NNSVVKDGVR RGFFGYDYRQ DATA SEQUENCE LQIDENWKPD EASAVPMQMK AGQFIIFWST LMHASYPHSG ESQEMRMGFA DATA SEQUENCE SRYVPSFVHV YPDSDHIEEY GGRISLEKYG AVQVIGDETP EYNRLVTHTT DATA SEQUENCE RGKKFEAV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.523 176.600 -0.129 0.000 0.988 3 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 3 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 4 K N -0.130 120.132 120.400 -0.230 0.000 2.160 4 K HA -0.026 4.296 4.320 0.003 0.000 0.206 4 K C 0.581 176.821 176.600 -0.600 0.000 1.047 4 K CA 2.394 58.393 56.287 -0.480 0.000 0.930 4 K CB -0.313 31.755 32.500 -0.720 0.000 0.720 4 K HN 0.475 nan 8.250 nan 0.000 0.450 5 F N 0.788 120.688 119.950 -0.083 0.000 2.684 5 F HA 0.379 4.907 4.527 0.002 0.000 0.298 5 F C 0.515 176.220 175.800 -0.158 0.000 1.120 5 F CA -0.733 57.197 58.000 -0.117 0.000 1.332 5 F CB 0.237 39.164 39.000 -0.122 0.000 0.986 5 F HN -0.025 nan 8.300 nan 0.000 0.524 6 A N 1.097 123.900 122.820 -0.028 0.000 2.507 6 A HA 0.262 4.583 4.320 0.003 0.000 0.235 6 A C 0.331 177.871 177.584 -0.072 0.000 1.070 6 A CA -0.283 51.718 52.037 -0.059 0.000 0.768 6 A CB 0.160 19.128 19.000 -0.055 0.000 1.011 6 A HN 0.375 nan 8.150 nan 0.000 0.502 7 L N 1.744 122.914 121.223 -0.088 0.000 2.456 7 L HA 0.191 4.532 4.340 0.003 0.000 0.272 7 L C 1.488 178.352 176.870 -0.011 0.000 1.189 7 L CA -0.141 54.664 54.840 -0.058 0.000 0.846 7 L CB 0.384 42.412 42.059 -0.053 0.000 1.111 7 L HN 0.978 nan 8.230 nan 0.000 0.475 8 T N -0.368 114.198 114.554 0.021 0.000 2.766 8 T HA 0.268 4.619 4.350 0.003 0.000 0.295 8 T C 1.230 175.954 174.700 0.039 0.000 1.024 8 T CA -0.179 61.938 62.100 0.028 0.000 1.018 8 T CB 1.282 70.176 68.868 0.042 0.000 1.002 8 T HN 0.650 nan 8.240 nan 0.000 0.532 9 A N 0.632 123.473 122.820 0.035 0.000 1.908 9 A HA -0.082 4.240 4.320 0.003 0.000 0.218 9 A C 2.208 179.824 177.584 0.053 0.000 1.181 9 A CA 1.848 53.910 52.037 0.041 0.000 0.627 9 A CB -1.084 17.936 19.000 0.033 0.000 0.818 9 A HN 0.929 nan 8.150 nan 0.000 0.445 10 E N -0.157 120.073 120.200 0.051 0.000 2.106 10 E HA -0.154 4.197 4.350 0.003 0.000 0.192 10 E C 2.228 178.871 176.600 0.072 0.000 0.984 10 E CA 1.402 57.835 56.400 0.054 0.000 0.806 10 E CB -0.257 29.471 29.700 0.047 0.000 0.750 10 E HN 0.754 nan 8.360 nan 0.000 0.458 11 Q N -0.010 119.844 119.800 0.090 0.000 2.084 11 Q HA -0.081 4.261 4.340 0.003 0.000 0.202 11 Q C 2.136 178.223 176.000 0.144 0.000 0.978 11 Q CA 0.808 56.688 55.803 0.128 0.000 0.844 11 Q CB 0.011 28.847 28.738 0.162 0.000 0.898 11 Q HN 0.055 nan 8.270 nan 0.000 0.426 12 R N 0.324 120.895 120.500 0.117 0.000 2.091 12 R HA -0.109 4.233 4.340 0.003 0.000 0.238 12 R C 2.116 178.523 176.300 0.177 0.000 1.136 12 R CA 1.450 57.641 56.100 0.151 0.000 0.959 12 R CB -0.812 29.554 30.300 0.110 0.000 0.856 12 R HN 0.291 nan 8.270 nan 0.000 0.437 13 A N -0.131 122.757 122.820 0.113 0.000 1.898 13 A HA -0.142 4.179 4.320 0.003 0.000 0.216 13 A C 2.384 180.002 177.584 0.056 0.000 1.181 13 A CA 1.905 53.991 52.037 0.082 0.000 0.620 13 A CB -0.611 18.422 19.000 0.054 0.000 0.819 13 A HN 0.342 nan 8.150 nan 0.000 0.442 14 S N -1.539 114.193 115.700 0.053 0.000 2.368 14 S HA -0.152 4.319 4.470 0.003 0.000 0.225 14 S C 1.740 176.315 174.600 -0.042 0.000 1.030 14 S CA 1.554 59.748 58.200 -0.009 0.000 0.999 14 S CB -0.516 62.680 63.200 -0.007 0.000 0.844 14 S HN 0.580 nan 8.310 nan 0.000 0.459 15 F N 2.430 122.341 119.950 -0.065 0.000 2.134 15 F HA -0.056 4.472 4.527 0.002 0.000 0.299 15 F C 2.206 177.999 175.800 -0.012 0.000 1.097 15 F CA 2.104 60.067 58.000 -0.061 0.000 1.264 15 F CB -0.622 38.380 39.000 0.003 0.000 1.001 15 F HN 0.234 nan 8.300 nan 0.000 0.479 16 E N 0.543 120.750 120.200 0.013 0.000 2.110 16 E HA -0.229 4.122 4.350 0.003 0.000 0.193 16 E C 2.080 178.605 176.600 -0.126 0.000 0.988 16 E CA 1.524 57.904 56.400 -0.032 0.000 0.804 16 E CB -0.174 29.584 29.700 0.097 0.000 0.745 16 E HN 0.298 nan 8.360 nan 0.000 0.458 17 K N 0.212 120.540 120.400 -0.121 0.000 2.005 17 K HA 0.056 4.378 4.320 0.003 0.000 0.206 17 K C 1.694 178.181 176.600 -0.187 0.000 1.044 17 K CA 1.966 58.180 56.287 -0.122 0.000 0.942 17 K CB -0.361 32.087 32.500 -0.088 0.000 0.727 17 K HN 0.151 nan 8.250 nan 0.000 0.439 18 N N -1.358 117.161 118.700 -0.302 0.000 2.300 18 N HA 0.017 4.759 4.740 0.003 0.000 0.179 18 N C 0.503 175.801 175.510 -0.353 0.000 1.016 18 N CA 0.740 53.544 53.050 -0.411 0.000 0.876 18 N CB 0.231 38.168 38.487 -0.916 0.000 0.979 18 N HN 0.470 nan 8.380 nan 0.000 0.432 19 G N 0.434 108.951 108.800 -0.472 0.000 2.175 19 G HA2 -0.240 3.721 3.960 0.003 0.000 0.244 19 G HA3 -0.240 3.721 3.960 0.003 0.000 0.244 19 G C -0.093 174.653 174.900 -0.258 0.000 0.982 19 G CA 0.530 45.390 45.100 -0.400 0.000 0.641 19 G HN 0.426 nan 8.290 nan 0.000 0.527 20 F N -1.803 118.021 119.950 -0.209 0.000 2.662 20 F HA 0.892 5.421 4.527 0.002 0.000 0.312 20 F C -1.001 174.978 175.800 0.298 0.000 1.113 20 F CA -2.227 55.824 58.000 0.085 0.000 0.951 20 F CB 1.364 40.194 39.000 -0.284 0.000 1.344 20 F HN 0.297 nan 8.300 nan 0.000 0.462 21 I N 1.061 121.963 120.570 0.553 0.000 2.775 21 I HA 0.832 5.004 4.170 0.003 0.000 0.295 21 I C -0.220 176.040 176.117 0.238 0.000 1.287 21 I CA 0.393 61.910 61.300 0.360 0.000 1.029 21 I CB 1.802 40.042 38.000 0.400 0.000 1.282 21 I HN 1.462 nan 8.210 nan 0.000 0.426 22 G N 5.734 114.411 108.800 -0.206 0.000 2.352 22 G HA2 0.074 4.035 3.960 0.003 0.000 0.324 22 G HA3 0.074 4.035 3.960 0.003 0.000 0.324 22 G C -3.122 171.558 174.900 -0.367 0.000 1.249 22 G CA -0.569 43.995 45.100 -0.893 0.000 1.053 22 G HN 0.562 nan 8.290 nan 0.000 0.492 23 P HA 0.686 nan 4.420 nan 0.000 0.274 23 P C -0.728 176.072 177.300 -0.832 0.000 1.246 23 P CA -0.177 62.651 63.100 -0.453 0.000 0.795 23 P CB 0.292 31.889 31.700 -0.172 0.000 1.006 24 F N -1.131 118.501 119.950 -0.530 0.000 2.611 24 F HA 0.357 4.885 4.527 0.002 0.000 0.324 24 F C 0.267 175.715 175.800 -0.588 0.000 1.061 24 F CA -0.799 56.841 58.000 -0.601 0.000 0.954 24 F CB 1.190 39.686 39.000 -0.840 0.000 1.301 24 F HN 0.065 nan 8.300 nan 0.000 0.482 25 D N 0.525 120.900 120.400 -0.042 0.000 2.249 25 D HA 0.491 5.133 4.640 0.003 0.000 0.246 25 D C 0.333 176.721 176.300 0.147 0.000 1.114 25 D CA 0.013 54.044 54.000 0.052 0.000 0.854 25 D CB 1.871 42.712 40.800 0.068 0.000 1.132 25 D HN 0.594 nan 8.370 nan 0.000 0.461 26 A N 2.795 125.738 122.820 0.205 0.000 1.973 26 A HA 0.165 4.487 4.320 0.003 0.000 0.210 26 A C -0.208 177.027 177.584 -0.582 0.000 1.200 26 A CA 0.794 52.715 52.037 -0.193 0.000 0.707 26 A CB 0.095 18.931 19.000 -0.273 0.000 0.862 26 A HN 0.585 nan 8.150 nan 0.000 0.461 27 Y N -0.912 119.506 120.300 0.196 0.000 2.588 27 Y HA 0.461 5.012 4.550 0.002 0.000 0.343 27 Y C 0.558 176.523 175.900 0.108 0.000 1.065 27 Y CA -0.716 57.464 58.100 0.134 0.000 1.038 27 Y CB 1.282 39.816 38.460 0.125 0.000 1.297 27 Y HN 0.126 nan 8.280 nan 0.000 0.467 28 S N 0.706 116.550 115.700 0.241 0.000 2.584 28 S HA 0.150 4.622 4.470 0.003 0.000 0.270 28 S C -2.169 172.518 174.600 0.146 0.000 1.346 28 S CA -0.802 57.492 58.200 0.156 0.000 1.018 28 S CB 1.137 64.404 63.200 0.112 0.000 0.899 28 S HN 0.465 nan 8.310 nan 0.000 0.542 29 P HA -0.067 nan 4.420 nan 0.000 0.216 29 P C 0.995 178.331 177.300 0.059 0.000 1.150 29 P CA 1.232 64.386 63.100 0.090 0.000 0.837 29 P CB -0.003 31.743 31.700 0.076 0.000 0.786 30 E N 0.020 120.250 120.200 0.049 0.000 2.047 30 E HA -0.189 4.162 4.350 0.003 0.000 0.191 30 E C 1.964 178.563 176.600 -0.002 0.000 0.987 30 E CA 1.301 57.716 56.400 0.024 0.000 0.799 30 E CB -0.796 28.920 29.700 0.026 0.000 0.752 30 E HN 0.486 nan 8.360 nan 0.000 0.449 31 E N 0.327 120.533 120.200 0.009 0.000 2.051 31 E HA -0.229 4.123 4.350 0.003 0.000 0.192 31 E C 2.054 178.564 176.600 -0.149 0.000 0.991 31 E CA 1.352 57.725 56.400 -0.046 0.000 0.799 31 E CB -0.298 29.413 29.700 0.020 0.000 0.748 31 E HN 0.128 nan 8.360 nan 0.000 0.449 32 M N 1.416 120.960 119.600 -0.095 0.000 2.117 32 M HA -0.128 4.354 4.480 0.003 0.000 0.262 32 M C 2.024 178.240 176.300 -0.140 0.000 1.065 32 M CA 1.673 56.858 55.300 -0.193 0.000 1.114 32 M CB 0.030 32.617 32.600 -0.021 0.000 1.361 32 M HN -0.158 nan 8.290 nan 0.000 0.408 33 K N -0.171 120.207 120.400 -0.036 0.000 2.057 33 K HA -0.189 4.132 4.320 0.003 0.000 0.207 33 K C 1.984 178.563 176.600 -0.036 0.000 1.049 33 K CA 1.681 57.979 56.287 0.018 0.000 0.931 33 K CB -0.247 32.272 32.500 0.032 0.000 0.714 33 K HN 0.367 nan 8.250 nan 0.000 0.440 34 E N -0.451 119.692 120.200 -0.094 0.000 2.072 34 E HA -0.096 4.256 4.350 0.003 0.000 0.191 34 E C 1.648 178.121 176.600 -0.211 0.000 0.985 34 E CA 1.799 58.121 56.400 -0.130 0.000 0.801 34 E CB -0.421 29.208 29.700 -0.118 0.000 0.750 34 E HN 0.238 nan 8.360 nan 0.000 0.452 35 T N 0.401 114.764 114.554 -0.317 0.000 2.708 35 T HA -0.164 4.187 4.350 0.003 0.000 0.266 35 T C 1.410 175.868 174.700 -0.403 0.000 1.037 35 T CA 1.326 63.112 62.100 -0.523 0.000 1.146 35 T CB -0.602 67.691 68.868 -0.959 0.000 0.865 35 T HN 0.448 nan 8.240 nan 0.000 0.435 36 W N 2.265 123.278 121.300 -0.480 0.000 2.381 36 W HA -0.102 4.559 4.660 0.002 0.000 0.301 36 W C 2.279 178.692 176.519 -0.176 0.000 1.205 36 W CA 1.100 58.259 57.345 -0.311 0.000 1.285 36 W CB -0.165 29.183 29.460 -0.187 0.000 1.133 36 W HN 0.208 nan 8.180 nan 0.000 0.521 37 K N 0.735 120.946 120.400 -0.316 0.000 2.044 37 K HA -0.258 4.063 4.320 0.003 0.000 0.210 37 K C 2.215 178.577 176.600 -0.396 0.000 1.049 37 K CA 2.114 58.178 56.287 -0.372 0.000 0.927 37 K CB -0.226 32.157 32.500 -0.194 0.000 0.713 37 K HN 0.110 nan 8.250 nan 0.000 0.443 38 R N -0.592 119.720 120.500 -0.313 0.000 2.073 38 R HA -0.040 4.301 4.340 0.003 0.000 0.229 38 R C 2.408 178.536 176.300 -0.287 0.000 1.120 38 R CA 1.813 57.756 56.100 -0.262 0.000 0.967 38 R CB -0.355 29.816 30.300 -0.214 0.000 0.862 38 R HN 0.214 nan 8.270 nan 0.000 0.436 39 T N 0.578 114.944 114.554 -0.314 0.000 2.821 39 T HA -0.139 4.213 4.350 0.003 0.000 0.267 39 T C 1.723 176.208 174.700 -0.359 0.000 1.046 39 T CA 1.115 63.095 62.100 -0.200 0.000 1.139 39 T CB -0.144 68.740 68.868 0.026 0.000 0.871 39 T HN 0.252 nan 8.240 nan 0.000 0.454 40 R N 0.576 120.558 120.500 -0.863 0.000 2.083 40 R HA -0.051 4.291 4.340 0.003 0.000 0.237 40 R C 2.247 178.278 176.300 -0.449 0.000 1.137 40 R CA 1.329 56.833 56.100 -0.994 0.000 0.951 40 R CB -0.357 29.127 30.300 -1.360 0.000 0.851 40 R HN 0.374 nan 8.270 nan 0.000 0.434 41 L N -0.468 120.536 121.223 -0.365 0.000 2.131 41 L HA -0.031 4.311 4.340 0.003 0.000 0.206 41 L C 2.798 179.574 176.870 -0.156 0.000 1.087 41 L CA 0.897 55.605 54.840 -0.219 0.000 0.767 41 L CB -0.451 41.493 42.059 -0.191 0.000 0.917 41 L HN 0.230 nan 8.230 nan 0.000 0.441 42 R N 0.866 121.275 120.500 -0.152 0.000 2.091 42 R HA -0.173 4.168 4.340 0.003 0.000 0.238 42 R C 2.247 178.508 176.300 -0.065 0.000 1.136 42 R CA 1.416 57.460 56.100 -0.092 0.000 0.959 42 R CB -0.246 30.010 30.300 -0.074 0.000 0.856 42 R HN 0.293 nan 8.270 nan 0.000 0.437 43 L N 0.706 121.883 121.223 -0.078 0.000 2.353 43 L HA -0.147 4.194 4.340 0.003 0.000 0.220 43 L C 2.045 178.889 176.870 -0.045 0.000 1.133 43 L CA 0.610 55.422 54.840 -0.047 0.000 0.798 43 L CB -0.217 41.791 42.059 -0.084 0.000 0.922 43 L HN 0.282 nan 8.230 nan 0.000 0.445 44 L N -0.775 120.410 121.223 -0.063 0.000 2.201 44 L HA -0.125 4.216 4.340 0.003 0.000 0.212 44 L C 0.932 177.785 176.870 -0.029 0.000 1.105 44 L CA 0.473 55.286 54.840 -0.046 0.000 0.775 44 L CB -0.380 41.644 42.059 -0.058 0.000 0.913 44 L HN 0.196 nan 8.230 nan 0.000 0.440 45 D N 0.677 121.059 120.400 -0.029 0.000 2.352 45 D HA 0.037 4.679 4.640 0.003 0.000 0.245 45 D C 0.654 176.949 176.300 -0.008 0.000 1.224 45 D CA 0.074 54.063 54.000 -0.019 0.000 0.879 45 D CB 0.678 41.464 40.800 -0.024 0.000 1.057 45 D HN 0.059 nan 8.370 nan 0.000 0.491 46 R N 1.945 122.444 120.500 -0.002 0.000 2.466 46 R HA 0.047 4.388 4.340 0.003 0.000 0.279 46 R C 1.755 178.057 176.300 0.003 0.000 0.976 46 R CA 0.052 56.157 56.100 0.007 0.000 1.081 46 R CB 0.256 30.566 30.300 0.017 0.000 1.215 46 R HN 0.408 nan 8.270 nan 0.000 0.546 47 S N 0.079 115.777 115.700 -0.003 0.000 2.419 47 S HA -0.118 4.353 4.470 0.003 0.000 0.233 47 S C 1.775 176.370 174.600 -0.008 0.000 1.016 47 S CA 1.092 59.288 58.200 -0.005 0.000 0.974 47 S CB 0.156 63.351 63.200 -0.009 0.000 0.786 47 S HN 0.318 nan 8.310 nan 0.000 0.492 48 A N 0.617 123.430 122.820 -0.012 0.000 2.390 48 A HA 0.782 5.104 4.320 0.003 0.000 0.232 48 A C 0.967 178.533 177.584 -0.030 0.000 1.233 48 A CA 0.096 52.121 52.037 -0.019 0.000 0.907 48 A CB -0.449 18.539 19.000 -0.021 0.000 0.967 48 A HN 0.736 nan 8.150 nan 0.000 0.512 49 A N -0.326 122.479 122.820 -0.026 0.000 2.498 49 A HA 0.490 4.811 4.320 0.003 0.000 0.239 49 A C 1.576 179.101 177.584 -0.098 0.000 1.068 49 A CA 0.370 52.374 52.037 -0.054 0.000 0.766 49 A CB 0.118 19.108 19.000 -0.016 0.000 1.003 49 A HN 1.201 nan 8.150 nan 0.000 0.497 50 A N 1.825 124.506 122.820 -0.232 0.000 1.972 50 A HA 0.005 4.326 4.320 0.003 0.000 0.219 50 A C 0.566 178.044 177.584 -0.177 0.000 1.169 50 A CA 0.993 52.848 52.037 -0.304 0.000 0.635 50 A CB -0.430 18.234 19.000 -0.560 0.000 0.810 50 A HN 0.775 nan 8.150 nan 0.000 0.446 51 Y N -0.335 119.988 120.300 0.038 0.000 2.491 51 Y HA 0.309 4.860 4.550 0.003 0.000 0.334 51 Y C 0.781 176.689 175.900 0.012 0.000 0.969 51 Y CA -0.945 57.168 58.100 0.021 0.000 1.241 51 Y CB 1.038 39.511 38.460 0.021 0.000 1.105 51 Y HN 0.185 nan 8.280 nan 0.000 0.503 52 Q N 1.774 121.664 119.800 0.151 0.000 2.282 52 Q HA 0.004 4.346 4.340 0.003 0.000 0.206 52 Q C -0.052 175.988 176.000 0.067 0.000 0.878 52 Q CA 0.331 56.184 55.803 0.082 0.000 0.944 52 Q CB 0.464 29.234 28.738 0.054 0.000 1.100 52 Q HN 0.832 nan 8.270 nan 0.000 0.509 53 D N -0.835 119.609 120.400 0.074 0.000 2.772 53 D HA 0.090 4.731 4.640 0.003 0.000 0.272 53 D C 1.030 177.345 176.300 0.024 0.000 1.314 53 D CA -0.213 53.813 54.000 0.045 0.000 0.835 53 D CB -0.246 40.583 40.800 0.047 0.000 1.080 53 D HN 0.073 nan 8.370 nan 0.000 0.482 54 L N -0.405 120.833 121.223 0.025 0.000 2.162 54 L HA 0.103 4.444 4.340 0.003 0.000 0.205 54 L C 0.035 176.901 176.870 -0.007 0.000 1.086 54 L CA 0.652 55.491 54.840 -0.001 0.000 0.778 54 L CB -0.451 41.613 42.059 0.008 0.000 0.928 54 L HN 0.013 nan 8.230 nan 0.000 0.446 62 N N 3.318 121.837 118.700 -0.301 0.000 2.251 62 N HA 0.138 4.880 4.740 0.003 0.000 0.217 62 N C 1.487 176.692 175.510 -0.507 0.000 1.124 62 N CA -0.161 52.670 53.050 -0.366 0.000 0.843 62 N CB 0.268 38.453 38.487 -0.503 0.000 1.024 62 N HN 0.598 nan 8.380 nan 0.000 0.501 63 I N 1.416 121.585 120.570 -0.668 0.000 2.423 63 I HA -0.198 3.974 4.170 0.003 0.000 0.254 63 I C 1.933 177.844 176.117 -0.343 0.000 1.151 63 I CA 0.850 61.602 61.300 -0.914 0.000 1.421 63 I CB -0.058 37.592 38.000 -0.584 0.000 1.079 63 I HN 0.126 nan 8.210 nan 0.000 0.431 64 A N 0.104 122.829 122.820 -0.157 0.000 2.070 64 A HA -0.162 4.160 4.320 0.003 0.000 0.220 64 A C 1.852 179.491 177.584 0.092 0.000 1.159 64 A CA 1.702 53.740 52.037 0.001 0.000 0.656 64 A CB -0.725 18.274 19.000 0.000 0.000 0.800 64 A HN 0.565 nan 8.150 nan 0.000 0.453 65 N N -1.019 117.738 118.700 0.094 0.000 2.336 65 N HA 0.071 4.812 4.740 0.003 0.000 0.189 65 N C -0.789 174.974 175.510 0.421 0.000 1.113 65 N CA 0.184 53.385 53.050 0.251 0.000 0.858 65 N CB 0.048 38.609 38.487 0.125 0.000 0.970 65 N HN 0.399 nan 8.380 nan 0.000 0.471 66 Y N 1.332 121.719 120.300 0.146 0.000 2.299 66 Y HA 0.143 4.694 4.550 0.002 0.000 0.326 66 Y C 0.894 176.941 175.900 0.245 0.000 1.164 66 Y CA -1.115 57.090 58.100 0.174 0.000 1.234 66 Y CB 0.505 39.107 38.460 0.236 0.000 1.219 66 Y HN -0.000 nan 8.280 nan 0.000 0.497 67 D N 0.436 121.056 120.400 0.367 0.000 2.837 67 D HA -0.197 4.445 4.640 0.003 0.000 0.230 67 D C 1.035 177.388 176.300 0.088 0.000 1.152 67 D CA 0.416 54.578 54.000 0.271 0.000 0.736 67 D CB -0.395 40.546 40.800 0.234 0.000 1.084 67 D HN 0.511 nan 8.370 nan 0.000 0.429 68 R N -0.512 120.171 120.500 0.305 0.000 2.285 68 R HA -0.087 4.255 4.340 0.003 0.000 0.213 68 R C 1.826 178.267 176.300 0.235 0.000 1.068 68 R CA 1.319 57.578 56.100 0.265 0.000 1.004 68 R CB -0.872 29.702 30.300 0.456 0.000 0.873 68 R HN 0.742 nan 8.270 nan 0.000 0.467 69 H N -1.361 117.851 119.070 0.237 0.000 2.518 69 H HA 0.030 4.587 4.556 0.002 0.000 0.289 69 H C 1.662 177.157 175.328 0.279 0.000 1.051 69 H CA 0.778 56.967 56.048 0.235 0.000 1.280 69 H CB -0.385 29.506 29.762 0.215 0.000 1.380 69 H HN 0.084 nan 8.280 nan 0.000 0.566 70 L N 1.026 122.043 121.223 -0.343 0.000 2.395 70 L HA -0.054 4.288 4.340 0.003 0.000 0.218 70 L C 1.549 178.397 176.870 -0.036 0.000 1.130 70 L CA 1.265 56.006 54.840 -0.164 0.000 0.826 70 L CB -0.115 41.740 42.059 -0.338 0.000 0.941 70 L HN 0.655 nan 8.230 nan 0.000 0.451 71 D N -2.330 118.056 120.400 -0.025 0.000 2.489 71 D HA -0.037 4.604 4.640 0.003 0.000 0.231 71 D C 0.229 176.537 176.300 0.013 0.000 1.114 71 D CA -0.172 53.819 54.000 -0.015 0.000 0.842 71 D CB 0.343 41.129 40.800 -0.023 0.000 1.133 71 D HN 0.155 nan 8.370 nan 0.000 0.506 72 D N 0.558 120.996 120.400 0.063 0.000 2.198 72 D HA 0.098 4.740 4.640 0.003 0.000 0.245 72 D C 0.607 176.947 176.300 0.067 0.000 1.079 72 D CA -0.414 53.636 54.000 0.085 0.000 0.854 72 D CB 1.725 42.618 40.800 0.157 0.000 1.148 72 D HN -0.301 nan 8.370 nan 0.000 0.456 73 D N 2.436 122.869 120.400 0.055 0.000 2.104 73 D HA -0.187 4.454 4.640 0.003 0.000 0.194 73 D C 1.444 177.796 176.300 0.087 0.000 0.994 73 D CA 0.926 54.949 54.000 0.039 0.000 0.830 73 D CB -0.178 40.649 40.800 0.045 0.000 0.959 73 D HN 0.489 nan 8.370 nan 0.000 0.452 74 F N 1.150 121.105 119.950 0.009 0.000 2.113 74 F HA -0.044 4.485 4.527 0.003 0.000 0.297 74 F C 2.042 177.888 175.800 0.077 0.000 1.103 74 F CA 1.050 59.056 58.000 0.010 0.000 1.248 74 F CB -0.439 38.527 39.000 -0.058 0.000 0.999 74 F HN -0.113 nan 8.300 nan 0.000 0.475 75 L N 0.183 121.315 121.223 -0.152 0.000 2.131 75 L HA -0.162 4.180 4.340 0.003 0.000 0.210 75 L C 2.777 179.661 176.870 0.024 0.000 1.092 75 L CA 1.017 55.742 54.840 -0.192 0.000 0.759 75 L CB -1.311 40.759 42.059 0.018 0.000 0.903 75 L HN 0.276 nan 8.230 nan 0.000 0.435 76 A N -0.718 122.165 122.820 0.104 0.000 1.972 76 A HA -0.229 4.093 4.320 0.003 0.000 0.219 76 A C 2.571 180.245 177.584 0.149 0.000 1.169 76 A CA 2.093 54.273 52.037 0.237 0.000 0.635 76 A CB -0.529 18.434 19.000 -0.061 0.000 0.810 76 A HN 0.383 nan 8.150 nan 0.000 0.446 77 S N -1.493 114.203 115.700 -0.006 0.000 2.377 77 S HA -0.173 4.298 4.470 0.003 0.000 0.223 77 S C 1.997 176.563 174.600 -0.056 0.000 1.030 77 S CA 1.436 59.626 58.200 -0.016 0.000 0.970 77 S CB -0.533 62.669 63.200 0.004 0.000 0.830 77 S HN 0.776 nan 8.310 nan 0.000 0.473 78 H N 2.432 121.320 119.070 -0.303 0.000 2.319 78 H HA -0.077 4.480 4.556 0.002 0.000 0.297 78 H C 1.925 177.206 175.328 -0.079 0.000 1.097 78 H CA 2.345 58.248 56.048 -0.242 0.000 1.285 78 H CB -0.658 28.826 29.762 -0.463 0.000 1.368 78 H HN 0.636 nan 8.280 nan 0.000 0.495 79 I N -2.191 118.323 120.570 -0.094 0.000 2.700 79 I HA -0.127 4.045 4.170 0.003 0.000 0.261 79 I C 1.310 177.373 176.117 -0.089 0.000 1.219 79 I CA 1.166 62.407 61.300 -0.098 0.000 1.463 79 I CB -0.562 37.385 38.000 -0.088 0.000 1.092 79 I HN 0.208 nan 8.210 nan 0.000 0.452 80 C N 1.099 120.343 119.300 -0.092 0.000 2.906 80 C HA 0.292 4.753 4.460 0.003 0.000 0.274 80 C C 1.246 176.151 174.990 -0.142 0.000 1.257 80 C CA -0.629 58.342 59.018 -0.079 0.000 1.695 80 C CB -1.327 26.411 27.740 -0.003 0.000 1.958 80 C HN 0.314 nan 8.230 nan 0.000 0.619 81 R N 2.291 122.651 120.500 -0.233 0.000 2.504 81 R HA 0.015 4.357 4.340 0.003 0.000 0.291 81 R C -1.487 174.648 176.300 -0.274 0.000 0.974 81 R CA -0.263 55.680 56.100 -0.262 0.000 1.077 81 R CB 0.124 30.184 30.300 -0.400 0.000 0.926 81 R HN 0.232 nan 8.270 nan 0.000 0.407 82 P HA -0.131 nan 4.420 nan 0.000 0.218 82 P C 0.514 177.684 177.300 -0.216 0.000 1.148 82 P CA 1.143 64.189 63.100 -0.090 0.000 0.822 82 P CB 0.305 32.079 31.700 0.122 0.000 0.784 83 E N -0.642 119.209 120.200 -0.582 0.000 2.118 83 E HA -0.146 4.206 4.350 0.003 0.000 0.195 83 E C 1.999 178.382 176.600 -0.362 0.000 0.992 83 E CA 1.064 57.013 56.400 -0.753 0.000 0.804 83 E CB -0.747 28.552 29.700 -0.670 0.000 0.741 83 E HN 0.293 nan 8.360 nan 0.000 0.458 84 I N -0.490 119.739 120.570 -0.568 0.000 2.296 84 I HA -0.209 3.963 4.170 0.003 0.000 0.242 84 I C 1.944 177.764 176.117 -0.493 0.000 1.087 84 I CA 0.495 61.364 61.300 -0.719 0.000 1.393 84 I CB -0.114 37.337 38.000 -0.914 0.000 1.093 84 I HN 0.199 nan 8.210 nan 0.000 0.421 85 C N 0.749 119.800 119.300 -0.414 0.000 2.457 85 C HA -0.117 4.345 4.460 0.003 0.000 0.278 85 C C 2.366 177.206 174.990 -0.250 0.000 1.309 85 C CA 0.538 59.339 59.018 -0.361 0.000 1.735 85 C CB -0.995 26.590 27.740 -0.258 0.000 1.992 85 C HN 0.510 nan 8.230 nan 0.000 0.493 86 D N 0.640 120.946 120.400 -0.156 0.000 2.144 86 D HA -0.100 4.542 4.640 0.003 0.000 0.199 86 D C 2.368 178.583 176.300 -0.142 0.000 0.984 86 D CA 1.101 55.047 54.000 -0.090 0.000 0.834 86 D CB -0.372 40.447 40.800 0.033 0.000 0.955 86 D HN 0.526 nan 8.370 nan 0.000 0.465 87 R N 0.148 120.529 120.500 -0.198 0.000 2.073 87 R HA 0.008 4.349 4.340 0.003 0.000 0.229 87 R C 2.354 178.481 176.300 -0.289 0.000 1.120 87 R CA 0.459 56.413 56.100 -0.245 0.000 0.967 87 R CB -0.282 29.838 30.300 -0.300 0.000 0.862 87 R HN 0.076 nan 8.270 nan 0.000 0.436 88 V N 1.414 121.116 119.914 -0.353 0.000 2.407 88 V HA -0.237 3.885 4.120 0.003 0.000 0.248 88 V C 2.293 178.221 176.094 -0.277 0.000 1.055 88 V CA 1.860 63.915 62.300 -0.409 0.000 1.049 88 V CB -0.451 30.990 31.823 -0.638 0.000 0.662 88 V HN 0.389 nan 8.190 nan 0.000 0.455 89 E N 0.274 120.341 120.200 -0.220 0.000 2.077 89 E HA -0.205 4.147 4.350 0.003 0.000 0.193 89 E C 2.305 178.851 176.600 -0.090 0.000 0.989 89 E CA 1.492 57.813 56.400 -0.132 0.000 0.800 89 E CB -0.108 29.527 29.700 -0.108 0.000 0.746 89 E HN 0.583 nan 8.360 nan 0.000 0.452 90 S N 0.239 115.873 115.700 -0.110 0.000 2.400 90 S HA -0.156 4.315 4.470 0.003 0.000 0.232 90 S C 1.832 176.407 174.600 -0.041 0.000 1.025 90 S CA 1.170 59.328 58.200 -0.072 0.000 0.993 90 S CB -0.147 62.997 63.200 -0.093 0.000 0.808 90 S HN 0.316 nan 8.310 nan 0.000 0.478 91 I N 0.047 120.558 120.570 -0.098 0.000 2.429 91 I HA 0.049 4.221 4.170 0.003 0.000 0.247 91 I C 1.601 177.806 176.117 0.147 0.000 1.099 91 I CA 0.969 62.250 61.300 -0.031 0.000 1.422 91 I CB -0.018 37.795 38.000 -0.312 0.000 1.112 91 I HN 0.172 nan 8.210 nan 0.000 0.430 92 L N -0.079 121.187 121.223 0.071 0.000 2.616 92 L HA 0.380 4.721 4.340 0.003 0.000 0.229 92 L C 0.947 177.888 176.870 0.119 0.000 1.110 92 L CA 0.115 55.055 54.840 0.168 0.000 0.884 92 L CB 0.066 42.164 42.059 0.064 0.000 1.115 92 L HN 0.448 nan 8.230 nan 0.000 0.481 93 G N 1.121 109.960 108.800 0.065 0.000 2.627 93 G HA2 -0.190 3.772 3.960 0.003 0.000 0.214 93 G HA3 -0.190 3.772 3.960 0.003 0.000 0.214 93 G C -2.341 172.564 174.900 0.007 0.000 1.331 93 G CA -0.211 44.922 45.100 0.055 0.000 0.891 93 G HN -0.011 nan 8.290 nan 0.000 0.539 94 P HA 0.136 nan 4.420 nan 0.000 0.245 94 P C 0.057 177.343 177.300 -0.024 0.000 1.206 94 P CA 0.681 63.777 63.100 -0.008 0.000 0.781 94 P CB 0.155 31.859 31.700 0.006 0.000 0.994 95 N N 0.063 118.743 118.700 -0.034 0.000 2.549 95 N HA 0.307 5.048 4.740 0.003 0.000 0.281 95 N C -1.366 174.073 175.510 -0.118 0.000 1.084 95 N CA -0.275 52.736 53.050 -0.065 0.000 0.862 95 N CB 2.826 41.285 38.487 -0.048 0.000 1.333 95 N HN -0.226 nan 8.380 nan 0.000 0.523 96 V N 2.649 122.501 119.914 -0.104 0.000 2.841 96 V HA 0.543 4.664 4.120 0.003 0.000 0.310 96 V C -0.247 175.808 176.094 -0.064 0.000 1.090 96 V CA -0.748 61.491 62.300 -0.102 0.000 0.930 96 V CB 2.714 34.490 31.823 -0.078 0.000 1.014 96 V HN 0.388 nan 8.190 nan 0.000 0.425 97 L N 2.912 124.099 121.223 -0.059 0.000 2.334 97 L HA 0.564 4.906 4.340 0.003 0.000 0.276 97 L C -0.224 176.638 176.870 -0.013 0.000 1.014 97 L CA -0.397 54.414 54.840 -0.047 0.000 0.815 97 L CB 1.824 43.842 42.059 -0.068 0.000 1.268 97 L HN 0.728 nan 8.230 nan 0.000 0.428 98 C N 4.241 123.449 119.300 -0.153 0.000 2.281 98 C HA 0.272 4.734 4.460 0.003 0.000 0.336 98 C C 1.114 175.942 174.990 -0.270 0.000 1.217 98 C CA -0.586 58.150 59.018 -0.471 0.000 1.730 98 C CB -0.430 26.888 27.740 -0.703 0.000 2.338 98 C HN 1.018 nan 8.230 nan 0.000 0.521 99 W N 5.945 127.037 121.300 -0.346 0.000 3.107 99 W HA 0.352 5.013 4.660 0.003 0.000 0.293 99 W C 0.300 176.797 176.519 -0.036 0.000 1.239 99 W CA -0.248 57.023 57.345 -0.123 0.000 1.653 99 W CB -0.252 29.096 29.460 -0.186 0.000 1.068 99 W HN 0.630 nan 8.180 nan 0.000 0.615 100 R N 2.084 121.971 120.500 -1.022 0.000 2.561 100 R HA 0.317 4.659 4.340 0.003 0.000 0.266 100 R C -1.190 174.581 176.300 -0.881 0.000 1.091 100 R CA 0.178 55.669 56.100 -1.015 0.000 0.927 100 R CB 1.078 30.205 30.300 -1.955 0.000 1.240 100 R HN 0.012 nan 8.270 nan 0.000 0.449 101 T N -0.423 113.793 114.554 -0.563 0.000 2.916 101 T HA 0.725 5.076 4.350 0.003 0.000 0.292 101 T C -0.927 173.462 174.700 -0.518 0.000 1.055 101 T CA -0.751 60.949 62.100 -0.668 0.000 1.009 101 T CB 1.908 70.429 68.868 -0.578 0.000 1.118 101 T HN 0.607 nan 8.240 nan 0.000 0.497 102 E N 1.076 120.862 120.200 -0.689 0.000 2.343 102 E HA 0.429 4.780 4.350 0.003 0.000 0.286 102 E C -1.668 174.633 176.600 -0.498 0.000 0.915 102 E CA -0.759 55.379 56.400 -0.438 0.000 0.784 102 E CB 1.407 30.838 29.700 -0.447 0.000 1.251 102 E HN 0.599 nan 8.360 nan 0.000 0.407 103 F N 3.158 123.008 119.950 -0.167 0.000 2.399 103 F HA 0.374 4.902 4.527 0.002 0.000 0.342 103 F C -0.037 175.551 175.800 -0.352 0.000 1.106 103 F CA 0.068 58.012 58.000 -0.094 0.000 1.196 103 F CB 0.655 39.697 39.000 0.069 0.000 1.163 103 F HN 0.381 nan 8.300 nan 0.000 0.547 104 F N 4.133 124.189 119.950 0.178 0.000 2.552 104 F HA 0.317 4.845 4.527 0.002 0.000 0.369 104 F C -2.330 173.556 175.800 0.144 0.000 1.112 104 F CA -2.311 55.814 58.000 0.208 0.000 1.129 104 F CB 0.799 39.976 39.000 0.295 0.000 1.360 104 F HN 0.162 nan 8.300 nan 0.000 0.473 105 P HA 0.196 nan 4.420 nan 0.000 0.284 105 P C -0.909 176.362 177.300 -0.048 0.000 1.253 105 P CA -0.550 62.536 63.100 -0.023 0.000 0.800 105 P CB 1.480 33.088 31.700 -0.154 0.000 0.961 106 K N 3.367 123.698 120.400 -0.115 0.000 2.450 106 K HA 0.349 4.670 4.320 0.003 0.000 0.257 106 K C -0.397 176.108 176.600 -0.159 0.000 0.953 106 K CA -0.644 55.633 56.287 -0.017 0.000 0.844 106 K CB 1.117 33.725 32.500 0.181 0.000 1.103 106 K HN 0.419 nan 8.250 nan 0.000 0.429 107 Y N 1.726 122.087 120.300 0.102 0.000 2.354 107 Y HA 0.264 4.816 4.550 0.002 0.000 0.322 107 Y C -1.799 173.884 175.900 -0.362 0.000 1.253 107 Y CA -2.444 55.627 58.100 -0.049 0.000 1.272 107 Y CB 0.114 38.571 38.460 -0.005 0.000 1.255 107 Y HN 0.395 nan 8.280 nan 0.000 0.500 108 P HA 0.010 nan 4.420 nan 0.000 0.260 108 P C 0.654 177.816 177.300 -0.230 0.000 1.172 108 P CA 2.051 64.725 63.100 -0.711 0.000 0.760 108 P CB 0.198 31.728 31.700 -0.283 0.000 0.773 109 G N 2.090 110.821 108.800 -0.115 0.000 2.199 109 G HA2 -0.208 3.754 3.960 0.003 0.000 0.254 109 G HA3 -0.208 3.754 3.960 0.003 0.000 0.254 109 G C 0.057 174.994 174.900 0.063 0.000 0.982 109 G CA -0.251 44.864 45.100 0.025 0.000 0.632 109 G HN 0.481 nan 8.290 nan 0.000 0.529 110 D N 1.727 122.177 120.400 0.082 0.000 2.399 110 D HA 0.408 5.050 4.640 0.003 0.000 0.241 110 D C 1.188 177.545 176.300 0.094 0.000 1.133 110 D CA 0.308 54.372 54.000 0.106 0.000 0.890 110 D CB 0.584 41.470 40.800 0.143 0.000 1.201 110 D HN 0.745 nan 8.370 nan 0.000 0.432 111 E N 0.183 120.417 120.200 0.056 0.000 2.404 111 E HA 0.307 4.659 4.350 0.003 0.000 0.261 111 E C 0.448 177.050 176.600 0.003 0.000 1.074 111 E CA -0.800 55.614 56.400 0.024 0.000 0.917 111 E CB 0.454 30.153 29.700 -0.002 0.000 0.965 111 E HN 0.328 nan 8.360 nan 0.000 0.433 112 G N 1.520 110.305 108.800 -0.025 0.000 2.544 112 G HA2 0.118 4.079 3.960 0.003 0.000 0.242 112 G HA3 0.118 4.079 3.960 0.003 0.000 0.242 112 G C -0.278 174.534 174.900 -0.146 0.000 1.247 112 G CA -0.490 44.558 45.100 -0.087 0.000 0.840 112 G HN 0.523 nan 8.290 nan 0.000 0.578 113 T N 2.164 116.609 114.554 -0.182 0.000 2.888 113 T HA 0.096 4.448 4.350 0.003 0.000 0.301 113 T C 0.397 174.961 174.700 -0.227 0.000 1.001 113 T CA -0.078 61.904 62.100 -0.197 0.000 1.147 113 T CB 0.580 69.372 68.868 -0.127 0.000 0.931 113 T HN 0.438 nan 8.240 nan 0.000 0.541 114 D N 1.540 121.881 120.400 -0.098 0.000 2.443 114 D HA -0.021 4.621 4.640 0.003 0.000 0.234 114 D C 0.096 176.299 176.300 -0.161 0.000 1.172 114 D CA 0.040 53.988 54.000 -0.088 0.000 0.878 114 D CB 0.452 41.282 40.800 0.051 0.000 1.204 114 D HN 0.498 nan 8.370 nan 0.000 0.453 115 W N 2.580 123.864 121.300 -0.027 0.000 2.343 115 W HA 0.057 4.719 4.660 0.003 0.000 0.337 115 W C 1.238 177.598 176.519 -0.265 0.000 1.320 115 W CA 0.334 57.648 57.345 -0.051 0.000 1.290 115 W CB 0.141 29.654 29.460 0.088 0.000 1.206 115 W HN 0.316 nan 8.180 nan 0.000 0.565 116 H N 0.581 119.392 119.070 -0.432 0.000 3.014 116 H HA 0.526 5.084 4.556 0.002 0.000 0.337 116 H C -1.480 173.520 175.328 -0.547 0.000 1.320 116 H CA -1.334 54.066 56.048 -1.080 0.000 1.128 116 H CB 1.064 29.621 29.762 -2.009 0.000 1.862 116 H HN 0.526 nan 8.280 nan 0.000 0.536 117 Q N 0.408 119.982 119.800 -0.377 0.000 2.379 117 Q HA 0.763 5.104 4.340 0.003 0.000 0.278 117 Q C -1.467 174.557 176.000 0.040 0.000 1.068 117 Q CA -1.103 54.692 55.803 -0.015 0.000 0.816 117 Q CB 3.400 32.266 28.738 0.213 0.000 1.387 117 Q HN 0.856 nan 8.270 nan 0.000 0.413 118 A N 0.905 123.759 122.820 0.057 0.000 2.398 118 A HA 0.536 4.857 4.320 0.003 0.000 0.301 118 A C -0.795 176.772 177.584 -0.029 0.000 1.041 118 A CA -0.344 51.608 52.037 -0.142 0.000 0.711 118 A CB 1.401 20.031 19.000 -0.616 0.000 1.240 118 A HN 0.799 nan 8.150 nan 0.000 0.420 119 D N 1.079 121.486 120.400 0.011 0.000 3.099 119 D HA -0.041 4.601 4.640 0.003 0.000 0.291 119 D C 1.763 178.238 176.300 0.293 0.000 1.209 119 D CA 1.944 56.036 54.000 0.153 0.000 1.032 119 D CB 0.389 41.228 40.800 0.067 0.000 1.324 119 D HN 0.514 nan 8.370 nan 0.000 0.440 120 T N -2.516 112.164 114.554 0.209 0.000 3.057 120 T HA 0.135 4.486 4.350 0.003 0.000 0.254 120 T C 0.690 175.621 174.700 0.385 0.000 1.094 120 T CA -0.085 62.168 62.100 0.255 0.000 1.088 120 T CB -0.478 68.476 68.868 0.142 0.000 0.934 120 T HN 0.098 nan 8.240 nan 0.000 0.497 121 F N 1.225 121.279 119.950 0.174 0.000 3.067 121 F HA -0.157 4.371 4.527 0.002 0.000 0.279 121 F C 1.008 176.910 175.800 0.170 0.000 0.945 121 F CA -0.094 58.038 58.000 0.221 0.000 0.948 121 F CB -2.314 36.867 39.000 0.302 0.000 0.898 121 F HN 0.511 nan 8.300 nan 0.000 0.746 122 A N 1.159 124.106 122.820 0.212 0.000 2.546 122 A HA 0.340 4.662 4.320 0.003 0.000 0.243 122 A C 0.900 178.578 177.584 0.156 0.000 1.063 122 A CA 0.142 52.271 52.037 0.154 0.000 0.757 122 A CB 0.109 19.162 19.000 0.088 0.000 0.991 122 A HN 0.562 nan 8.150 nan 0.000 0.503 123 N N 2.267 121.059 118.700 0.155 0.000 2.255 123 N HA 0.268 5.010 4.740 0.003 0.000 0.253 123 N C 1.116 176.674 175.510 0.079 0.000 1.313 123 N CA 0.275 53.407 53.050 0.137 0.000 0.912 123 N CB 0.033 38.603 38.487 0.138 0.000 1.145 123 N HN 0.589 nan 8.380 nan 0.000 0.511 124 A N -0.787 122.067 122.820 0.057 0.000 2.024 124 A HA -0.158 4.164 4.320 0.003 0.000 0.220 124 A C 2.000 179.599 177.584 0.026 0.000 1.164 124 A CA 2.013 54.068 52.037 0.029 0.000 0.643 124 A CB -1.063 17.948 19.000 0.019 0.000 0.806 124 A HN 0.760 nan 8.150 nan 0.000 0.451 125 S N -1.409 114.309 115.700 0.031 0.000 2.634 125 S HA 0.357 4.829 4.470 0.003 0.000 0.221 125 S C 1.252 175.869 174.600 0.028 0.000 0.952 125 S CA 1.074 59.289 58.200 0.025 0.000 0.930 125 S CB -0.768 62.445 63.200 0.021 0.000 0.780 125 S HN 1.834 nan 8.310 nan 0.000 0.498 126 G N 0.005 108.826 108.800 0.035 0.000 2.155 126 G HA2 -0.207 3.754 3.960 0.003 0.000 0.257 126 G HA3 -0.207 3.754 3.960 0.003 0.000 0.257 126 G C 0.071 174.998 174.900 0.044 0.000 0.983 126 G CA 0.446 45.566 45.100 0.034 0.000 0.676 126 G HN 1.090 nan 8.290 nan 0.000 0.528 127 K N 0.615 121.049 120.400 0.056 0.000 2.276 127 K HA 0.731 5.052 4.320 0.003 0.000 0.285 127 K C -1.788 174.863 176.600 0.086 0.000 1.062 127 K CA -1.310 55.013 56.287 0.060 0.000 0.918 127 K CB 0.236 32.771 32.500 0.059 0.000 1.055 127 K HN 0.207 nan 8.250 nan 0.000 0.477 128 P HA -0.023 nan 4.420 nan 0.000 0.265 128 P C -0.050 177.296 177.300 0.077 0.000 1.187 128 P CA 0.208 63.362 63.100 0.090 0.000 0.766 128 P CB 0.693 32.431 31.700 0.064 0.000 0.820 129 Q N 1.921 121.765 119.800 0.073 0.000 2.396 129 Q HA 0.181 4.523 4.340 0.003 0.000 0.209 129 Q C 0.620 176.367 176.000 -0.421 0.000 0.906 129 Q CA 0.421 56.187 55.803 -0.063 0.000 0.927 129 Q CB 0.117 28.901 28.738 0.076 0.000 1.069 129 Q HN 0.539 nan 8.270 nan 0.000 0.523 130 I N -2.175 118.193 120.570 -0.336 0.000 2.533 130 I HA 0.548 4.720 4.170 0.003 0.000 0.290 130 I C -1.037 175.030 176.117 -0.084 0.000 1.056 130 I CA -1.172 59.878 61.300 -0.417 0.000 1.057 130 I CB 1.902 39.435 38.000 -0.777 0.000 1.240 130 I HN -0.182 nan 8.210 nan 0.000 0.423 131 I N 4.775 125.319 120.570 -0.044 0.000 2.447 131 I HA 0.332 4.503 4.170 0.003 0.000 0.287 131 I C -1.145 175.084 176.117 0.188 0.000 1.023 131 I CA -0.258 61.105 61.300 0.104 0.000 1.083 131 I CB 1.527 39.535 38.000 0.013 0.000 1.245 131 I HN 0.574 nan 8.210 nan 0.000 0.434 132 W N 7.154 128.524 121.300 0.115 0.000 2.238 132 W HA 0.397 5.058 4.660 0.002 0.000 0.321 132 W C -1.565 175.059 176.519 0.174 0.000 1.293 132 W CA -1.048 56.419 57.345 0.203 0.000 1.204 132 W CB -0.371 29.211 29.460 0.203 0.000 1.167 132 W HN 0.239 nan 8.180 nan 0.000 0.553 139 G N -0.472 107.671 108.800 -1.096 0.000 2.645 139 G HA2 0.703 4.664 3.960 0.003 0.000 0.292 139 G HA3 0.703 4.664 3.960 0.003 0.000 0.292 139 G C -0.212 174.477 174.900 -0.352 0.000 1.415 139 G CA 0.381 44.979 45.100 -0.837 0.000 0.785 139 G HN 1.685 nan 8.290 nan 0.000 0.483 140 G N -1.289 107.643 108.800 0.221 0.000 2.569 140 G HA2 0.304 4.266 3.960 0.003 0.000 0.259 140 G HA3 0.304 4.266 3.960 0.003 0.000 0.259 140 G C 0.193 175.594 174.900 0.835 0.000 1.263 140 G CA 0.975 46.404 45.100 0.549 0.000 0.928 140 G HN 2.041 nan 8.290 nan 0.000 0.572 141 T N -0.865 114.192 114.554 0.838 0.000 2.923 141 T HA 0.525 4.876 4.350 0.003 0.000 0.311 141 T C -0.267 174.708 174.700 0.459 0.000 1.183 141 T CA -0.643 61.858 62.100 0.669 0.000 1.020 141 T CB 0.928 70.120 68.868 0.541 0.000 1.165 141 T HN 0.829 nan 8.240 nan 0.000 0.482 142 I N 4.260 124.903 120.570 0.121 0.000 2.436 142 I HA 0.219 4.390 4.170 0.003 0.000 0.289 142 I C 0.808 176.873 176.117 -0.088 0.000 1.083 142 I CA 0.149 61.323 61.300 -0.209 0.000 1.372 142 I CB 0.733 38.508 38.000 -0.376 0.000 1.408 142 I HN 0.649 nan 8.210 nan 0.000 0.516 143 T N 6.581 120.957 114.554 -0.297 0.000 2.767 143 T HA 0.396 4.747 4.350 0.003 0.000 0.288 143 T C 0.109 174.579 174.700 -0.384 0.000 0.963 143 T CA -0.375 61.469 62.100 -0.425 0.000 1.019 143 T CB 1.529 69.918 68.868 -0.798 0.000 0.923 143 T HN 0.233 nan 8.240 nan 0.000 0.468 144 V N 4.391 124.250 119.914 -0.091 0.000 2.328 144 V HA 0.347 4.468 4.120 0.003 0.000 0.278 144 V C -0.726 175.482 176.094 0.190 0.000 1.021 144 V CA -1.047 61.309 62.300 0.092 0.000 0.838 144 V CB 0.838 32.701 31.823 0.066 0.000 0.999 144 V HN 0.920 nan 8.190 nan 0.000 0.447 145 W N 4.870 126.275 121.300 0.175 0.000 2.329 145 W HA 0.570 5.231 4.660 0.002 0.000 0.312 145 W C 0.050 176.740 176.519 0.285 0.000 1.054 145 W CA -0.194 57.265 57.345 0.190 0.000 1.245 145 W CB 1.455 31.104 29.460 0.315 0.000 1.255 145 W HN 0.513 nan 8.180 nan 0.000 0.436 146 T N 5.140 119.732 114.554 0.064 0.000 2.795 146 T HA 0.499 4.850 4.350 0.003 0.000 0.282 146 T C 0.052 174.614 174.700 -0.230 0.000 0.980 146 T CA -0.470 61.753 62.100 0.206 0.000 1.012 146 T CB 1.387 70.532 68.868 0.462 0.000 0.936 146 T HN 0.522 nan 8.240 nan 0.000 0.457 147 A N 3.321 126.185 122.820 0.073 0.000 2.457 147 A HA 0.420 4.741 4.320 0.003 0.000 0.298 147 A C 0.748 178.449 177.584 0.194 0.000 1.288 147 A CA -0.370 51.676 52.037 0.014 0.000 0.956 147 A CB -0.683 18.465 19.000 0.247 0.000 1.135 147 A HN 1.040 nan 8.150 nan 0.000 0.535 148 F N 1.539 121.317 119.950 -0.288 0.000 2.615 148 F HA -0.024 4.505 4.527 0.003 0.000 0.297 148 F C 1.727 177.355 175.800 -0.288 0.000 1.124 148 F CA 0.752 58.544 58.000 -0.346 0.000 1.451 148 F CB 0.416 38.981 39.000 -0.726 0.000 1.103 148 F HN 0.643 nan 8.300 nan 0.000 0.569 149 T N -3.562 110.976 114.554 -0.025 0.000 2.910 149 T HA 0.265 4.616 4.350 0.003 0.000 0.287 149 T C -0.554 174.201 174.700 0.091 0.000 1.050 149 T CA -1.139 60.993 62.100 0.054 0.000 1.011 149 T CB 1.830 70.738 68.868 0.066 0.000 1.195 149 T HN -0.296 nan 8.240 nan 0.000 0.540 150 D N 0.944 121.401 120.400 0.095 0.000 2.449 150 D HA 0.443 5.085 4.640 0.003 0.000 0.236 150 D C -0.221 176.136 176.300 0.096 0.000 1.149 150 D CA 0.364 54.418 54.000 0.090 0.000 0.878 150 D CB 0.626 41.464 40.800 0.064 0.000 1.198 150 D HN 0.911 nan 8.370 nan 0.000 0.446 151 A N 2.549 125.432 122.820 0.106 0.000 2.410 151 A HA 0.404 4.726 4.320 0.003 0.000 0.289 151 A C -0.196 177.397 177.584 0.014 0.000 1.200 151 A CA -0.896 51.205 52.037 0.108 0.000 0.751 151 A CB 0.490 19.645 19.000 0.258 0.000 1.161 151 A HN 0.608 nan 8.150 nan 0.000 0.459 152 N N 2.053 120.726 118.700 -0.046 0.000 2.545 152 N HA 0.453 5.195 4.740 0.003 0.000 0.289 152 N C 0.567 175.968 175.510 -0.181 0.000 1.279 152 N CA -0.867 52.120 53.050 -0.104 0.000 0.824 152 N CB 1.340 39.772 38.487 -0.092 0.000 1.395 152 N HN 0.296 nan 8.380 nan 0.000 0.526 153 I N 0.335 120.738 120.570 -0.279 0.000 2.208 153 I HA -0.284 3.887 4.170 0.003 0.000 0.245 153 I C 2.428 178.326 176.117 -0.365 0.000 1.097 153 I CA 1.857 62.846 61.300 -0.518 0.000 1.363 153 I CB -0.469 37.118 38.000 -0.688 0.000 1.051 153 I HN 0.728 nan 8.210 nan 0.000 0.413 154 A N 1.401 124.070 122.820 -0.252 0.000 2.067 154 A HA -0.164 4.158 4.320 0.003 0.000 0.219 154 A C 1.647 179.061 177.584 -0.283 0.000 1.158 154 A CA 1.765 53.684 52.037 -0.198 0.000 0.661 154 A CB -0.556 18.362 19.000 -0.137 0.000 0.801 154 A HN 0.649 nan 8.150 nan 0.000 0.452 155 N N -1.591 116.898 118.700 -0.351 0.000 2.204 155 N HA 0.298 5.040 4.740 0.003 0.000 0.219 155 N C 0.576 175.904 175.510 -0.302 0.000 1.151 155 N CA 0.575 53.220 53.050 -0.674 0.000 0.867 155 N CB -0.094 38.052 38.487 -0.570 0.000 1.043 155 N HN 0.700 nan 8.380 nan 0.000 0.516 156 G N 0.642 109.365 108.800 -0.128 0.000 2.356 156 G HA2 -0.219 3.743 3.960 0.003 0.000 0.233 156 G HA3 -0.219 3.743 3.960 0.003 0.000 0.233 156 G C 0.306 175.218 174.900 0.020 0.000 1.105 156 G CA -0.352 44.758 45.100 0.016 0.000 0.861 156 G HN 0.913 nan 8.290 nan 0.000 0.493 157 C N -0.394 118.903 119.300 -0.005 0.000 2.705 157 C HA 0.726 5.187 4.460 0.003 0.000 0.365 157 C C 1.626 176.486 174.990 -0.217 0.000 1.353 157 C CA -1.296 57.671 59.018 -0.085 0.000 2.339 157 C CB -0.077 27.602 27.740 -0.101 0.000 2.576 157 C HN 0.647 nan 8.230 nan 0.000 0.716 158 L N 2.435 123.323 121.223 -0.559 0.000 2.473 158 L HA 0.306 4.648 4.340 0.003 0.000 0.268 158 L C 0.615 177.023 176.870 -0.770 0.000 1.215 158 L CA 0.525 54.882 54.840 -0.805 0.000 0.823 158 L CB 0.134 41.454 42.059 -1.232 0.000 1.099 158 L HN 0.916 nan 8.230 nan 0.000 0.483 159 Q N 1.073 120.349 119.800 -0.872 0.000 2.421 159 Q HA 0.651 4.993 4.340 0.003 0.000 0.280 159 Q C -1.631 174.026 176.000 -0.571 0.000 1.085 159 Q CA -0.791 54.564 55.803 -0.747 0.000 0.807 159 Q CB 2.343 30.730 28.738 -0.586 0.000 1.405 159 Q HN 0.387 nan 8.270 nan 0.000 0.419 160 F N 0.559 120.409 119.950 -0.166 0.000 2.588 160 F HA 0.585 5.114 4.527 0.003 0.000 0.314 160 F C -0.360 175.495 175.800 0.092 0.000 1.069 160 F CA -1.385 56.569 58.000 -0.078 0.000 0.931 160 F CB 2.176 40.911 39.000 -0.442 0.000 1.260 160 F HN 0.366 nan 8.300 nan 0.000 0.465 161 I N 3.822 124.583 120.570 0.318 0.000 2.330 161 I HA 0.283 4.454 4.170 0.003 0.000 0.286 161 I C -2.479 173.737 176.117 0.165 0.000 1.025 161 I CA -2.149 59.221 61.300 0.117 0.000 1.197 161 I CB 1.036 38.971 38.000 -0.108 0.000 1.358 161 I HN 0.134 nan 8.210 nan 0.000 0.467 162 P HA 0.062 nan 4.420 nan 0.000 0.266 162 P C 0.875 178.235 177.300 0.100 0.000 1.195 162 P CA 0.518 63.778 63.100 0.267 0.000 0.768 162 P CB 0.645 32.509 31.700 0.274 0.000 0.838 163 G N 1.819 110.645 108.800 0.043 0.000 2.143 163 G HA2 -0.261 3.701 3.960 0.003 0.000 0.248 163 G HA3 -0.261 3.701 3.960 0.003 0.000 0.248 163 G C 0.629 175.521 174.900 -0.014 0.000 0.991 163 G CA 0.568 45.657 45.100 -0.017 0.000 0.689 163 G HN 0.662 nan 8.290 nan 0.000 0.522 164 T N -1.713 112.850 114.554 0.014 0.000 3.122 164 T HA 0.241 4.593 4.350 0.003 0.000 0.250 164 T C 1.882 176.580 174.700 -0.003 0.000 1.067 164 T CA 0.986 63.096 62.100 0.016 0.000 0.966 164 T CB 0.337 69.238 68.868 0.055 0.000 1.002 164 T HN 0.566 nan 8.240 nan 0.000 0.542 165 Q N 1.433 121.212 119.800 -0.034 0.000 2.472 165 Q HA 0.052 4.393 4.340 0.003 0.000 0.208 165 Q C 0.612 176.504 176.000 -0.180 0.000 0.958 165 Q CA 0.796 56.552 55.803 -0.078 0.000 0.932 165 Q CB -0.426 28.263 28.738 -0.082 0.000 1.007 165 Q HN 0.440 nan 8.270 nan 0.000 0.508 166 N N 0.321 118.932 118.700 -0.148 0.000 2.205 166 N HA 0.064 4.806 4.740 0.003 0.000 0.201 166 N C -0.705 174.729 175.510 -0.126 0.000 1.128 166 N CA 0.133 53.085 53.050 -0.164 0.000 0.867 166 N CB 1.177 39.580 38.487 -0.140 0.000 0.996 166 N HN 0.084 nan 8.380 nan 0.000 0.503 167 S N 1.052 116.690 115.700 -0.104 0.000 2.776 167 S HA 0.385 4.856 4.470 0.003 0.000 0.284 167 S C -0.602 173.928 174.600 -0.117 0.000 1.160 167 S CA -0.634 57.500 58.200 -0.109 0.000 1.051 167 S CB 0.369 63.509 63.200 -0.100 0.000 1.037 167 S HN -0.096 nan 8.310 nan 0.000 0.485 168 M N 4.304 123.829 119.600 -0.124 0.000 2.228 168 M HA 0.282 4.764 4.480 0.003 0.000 0.351 168 M C 0.756 176.891 176.300 -0.274 0.000 1.233 168 M CA 0.198 55.428 55.300 -0.117 0.000 1.129 168 M CB 0.330 32.889 32.600 -0.070 0.000 1.604 168 M HN 0.643 nan 8.290 nan 0.000 0.457 169 N N 2.010 120.465 118.700 -0.409 0.000 2.197 169 N HA 0.099 4.841 4.740 0.003 0.000 0.201 169 N C -0.994 173.914 175.510 -1.004 0.000 1.148 169 N CA 0.329 52.794 53.050 -0.974 0.000 0.883 169 N CB 0.779 38.295 38.487 -1.618 0.000 1.012 169 N HN 0.495 nan 8.380 nan 0.000 0.507 170 Y N 0.049 120.233 120.300 -0.194 0.000 2.536 170 Y HA 0.379 4.931 4.550 0.003 0.000 0.347 170 Y C -0.348 175.498 175.900 -0.091 0.000 1.000 170 Y CA -1.280 56.764 58.100 -0.092 0.000 1.051 170 Y CB 1.577 40.086 38.460 0.082 0.000 1.259 170 Y HN -0.242 nan 8.280 nan 0.000 0.468 171 D N 1.358 121.790 120.400 0.053 0.000 2.440 171 D HA 0.214 4.855 4.640 0.003 0.000 0.239 171 D C -0.044 176.247 176.300 -0.015 0.000 1.084 171 D CA -0.306 53.694 54.000 -0.000 0.000 0.843 171 D CB 1.141 41.922 40.800 -0.032 0.000 1.097 171 D HN 0.730 nan 8.370 nan 0.000 0.531 172 E N 0.982 121.179 120.200 -0.006 0.000 2.478 172 E HA -0.072 4.279 4.350 0.003 0.000 0.198 172 E C 1.543 178.126 176.600 -0.028 0.000 1.046 172 E CA 0.688 57.070 56.400 -0.031 0.000 0.870 172 E CB 0.335 30.039 29.700 0.007 0.000 0.818 172 E HN 0.578 nan 8.360 nan 0.000 0.527 173 T N -1.450 113.094 114.554 -0.017 0.000 3.043 173 T HA 0.024 4.376 4.350 0.003 0.000 0.263 173 T C 0.913 175.601 174.700 -0.020 0.000 1.094 173 T CA -0.012 62.082 62.100 -0.010 0.000 1.127 173 T CB 0.084 68.950 68.868 -0.004 0.000 0.905 173 T HN -0.121 nan 8.240 nan 0.000 0.490 174 K N 1.323 121.703 120.400 -0.034 0.000 2.286 174 K HA 0.544 4.866 4.320 0.003 0.000 0.256 174 K C 0.379 176.954 176.600 -0.043 0.000 0.999 174 K CA -0.185 56.082 56.287 -0.033 0.000 0.908 174 K CB 0.227 32.703 32.500 -0.039 0.000 0.981 174 K HN 0.370 nan 8.250 nan 0.000 0.500 175 R N 2.207 122.695 120.500 -0.019 0.000 2.437 175 R HA 0.367 4.709 4.340 0.003 0.000 0.310 175 R C -0.307 176.007 176.300 0.023 0.000 0.955 175 R CA -0.598 55.501 56.100 -0.001 0.000 0.851 175 R CB 0.448 30.764 30.300 0.027 0.000 1.161 175 R HN 0.584 nan 8.270 nan 0.000 0.446 176 M N 2.068 121.688 119.600 0.034 0.000 2.277 176 M HA 0.340 4.822 4.480 0.003 0.000 0.350 176 M C 0.550 177.038 176.300 0.313 0.000 1.180 176 M CA -0.737 54.651 55.300 0.148 0.000 1.103 176 M CB 2.173 34.863 32.600 0.151 0.000 1.577 176 M HN 0.804 nan 8.290 nan 0.000 0.459 177 T N -0.217 114.509 114.554 0.286 0.000 2.780 177 T HA 0.238 4.590 4.350 0.003 0.000 0.294 177 T C -0.735 174.120 174.700 0.259 0.000 0.949 177 T CA -0.580 61.672 62.100 0.254 0.000 1.074 177 T CB 0.390 69.337 68.868 0.132 0.000 0.910 177 T HN 0.476 nan 8.240 nan 0.000 0.501 178 Y N 2.354 122.682 120.300 0.047 0.000 2.436 178 Y HA 0.333 4.885 4.550 0.002 0.000 0.336 178 Y C 0.387 176.172 175.900 -0.191 0.000 1.049 178 Y CA -0.706 57.176 58.100 -0.362 0.000 1.294 178 Y CB 0.456 38.757 38.460 -0.265 0.000 1.179 178 Y HN 0.878 nan 8.280 nan 0.000 0.520 179 E N 8.438 128.225 120.200 -0.688 0.000 3.191 179 E HA 0.133 4.484 4.350 0.003 0.000 0.303 179 E C -2.241 174.061 176.600 -0.496 0.000 1.197 179 E CA -1.383 54.729 56.400 -0.480 0.000 0.901 179 E CB 0.876 30.456 29.700 -0.199 0.000 1.446 179 E HN 0.483 nan 8.360 nan 0.000 0.385 180 P HA -0.124 nan 4.420 nan 0.000 0.226 180 P C 0.901 178.078 177.300 -0.204 0.000 1.153 180 P CA 1.187 64.053 63.100 -0.389 0.000 0.777 180 P CB 0.204 31.682 31.700 -0.371 0.000 0.794 181 D N 1.004 121.287 120.400 -0.194 0.000 2.088 181 D HA -0.123 4.519 4.640 0.003 0.000 0.196 181 D C 2.199 178.448 176.300 -0.085 0.000 0.983 181 D CA 1.899 55.833 54.000 -0.110 0.000 0.846 181 D CB -1.171 39.573 40.800 -0.094 0.000 0.992 181 D HN 0.168 nan 8.370 nan 0.000 0.448 182 A N 0.337 123.104 122.820 -0.088 0.000 1.898 182 A HA 0.015 4.336 4.320 0.003 0.000 0.216 182 A C 1.359 178.917 177.584 -0.044 0.000 1.181 182 A CA 1.460 53.465 52.037 -0.053 0.000 0.620 182 A CB -0.214 18.761 19.000 -0.042 0.000 0.819 182 A HN 0.384 nan 8.150 nan 0.000 0.442 183 N N 1.612 120.272 118.700 -0.067 0.000 3.331 183 N HA 0.081 4.823 4.740 0.003 0.000 0.303 183 N C -0.876 174.616 175.510 -0.029 0.000 1.326 183 N CA 0.073 53.101 53.050 -0.036 0.000 1.207 183 N CB -0.277 38.190 38.487 -0.033 0.000 1.477 183 N HN 0.407 nan 8.380 nan 0.000 0.541 184 N N 0.428 119.117 118.700 -0.020 0.000 2.531 184 N HA 0.058 4.800 4.740 0.003 0.000 0.268 184 N C -0.764 174.749 175.510 0.005 0.000 1.023 184 N CA -0.028 53.019 53.050 -0.006 0.000 0.896 184 N CB 0.527 39.008 38.487 -0.010 0.000 1.233 184 N HN -0.006 nan 8.380 nan 0.000 0.512 185 S N 0.594 116.300 115.700 0.011 0.000 3.682 185 S HA -0.137 4.334 4.470 0.003 0.000 0.354 185 S C 0.158 174.768 174.600 0.017 0.000 1.034 185 S CA 0.233 58.443 58.200 0.016 0.000 1.084 185 S CB -1.508 61.705 63.200 0.021 0.000 0.903 185 S HN 0.460 nan 8.310 nan 0.000 0.470 186 V N 1.651 121.576 119.914 0.018 0.000 2.540 186 V HA 0.028 4.149 4.120 0.003 0.000 0.297 186 V C 0.942 177.053 176.094 0.028 0.000 1.024 186 V CA -0.010 62.304 62.300 0.024 0.000 1.105 186 V CB 0.943 32.785 31.823 0.032 0.000 0.938 186 V HN 0.367 nan 8.190 nan 0.000 0.482 187 V N 6.990 126.920 119.914 0.027 0.000 2.427 187 V HA 0.218 4.339 4.120 0.003 0.000 0.268 187 V C 0.375 176.490 176.094 0.035 0.000 1.046 187 V CA -0.288 62.029 62.300 0.029 0.000 0.970 187 V CB 0.472 32.310 31.823 0.025 0.000 1.001 187 V HN 0.822 nan 8.190 nan 0.000 0.476 188 K N 3.763 124.189 120.400 0.043 0.000 2.483 188 K HA 0.380 4.702 4.320 0.003 0.000 0.256 188 K C -0.571 176.062 176.600 0.055 0.000 0.961 188 K CA -0.762 55.559 56.287 0.056 0.000 0.873 188 K CB 1.224 33.773 32.500 0.081 0.000 1.107 188 K HN 0.612 nan 8.250 nan 0.000 0.432 189 D N 2.308 122.730 120.400 0.037 0.000 2.686 189 D HA -0.195 4.447 4.640 0.003 0.000 0.235 189 D C 0.919 177.238 176.300 0.033 0.000 1.160 189 D CA 2.006 56.021 54.000 0.025 0.000 0.645 189 D CB -1.089 39.721 40.800 0.018 0.000 1.039 189 D HN 1.072 nan 8.370 nan 0.000 0.423 190 G N -2.139 106.680 108.800 0.031 0.000 2.184 190 G HA2 -0.176 3.786 3.960 0.003 0.000 0.264 190 G HA3 -0.176 3.786 3.960 0.003 0.000 0.264 190 G C 0.311 175.234 174.900 0.040 0.000 0.975 190 G CA 0.701 45.820 45.100 0.032 0.000 0.642 190 G HN 1.335 nan 8.290 nan 0.000 0.536 191 V N -0.351 119.589 119.914 0.043 0.000 2.709 191 V HA 0.774 4.895 4.120 0.003 0.000 0.308 191 V C 0.281 176.391 176.094 0.028 0.000 1.062 191 V CA -1.356 60.968 62.300 0.039 0.000 0.901 191 V CB 1.364 33.211 31.823 0.040 0.000 1.003 191 V HN 0.334 nan 8.190 nan 0.000 0.425 192 R N 5.521 126.037 120.500 0.026 0.000 2.399 192 R HA 0.470 4.811 4.340 0.003 0.000 0.324 192 R C -0.297 176.003 176.300 -0.000 0.000 1.030 192 R CA 0.038 56.150 56.100 0.020 0.000 0.984 192 R CB 0.336 30.653 30.300 0.028 0.000 0.961 192 R HN 0.674 nan 8.270 nan 0.000 0.433 193 R N 0.986 121.485 120.500 -0.002 0.000 2.771 193 R HA 0.653 4.995 4.340 0.003 0.000 0.274 193 R C -0.351 175.948 176.300 -0.002 0.000 0.987 193 R CA -0.894 55.190 56.100 -0.026 0.000 0.908 193 R CB 2.588 32.866 30.300 -0.036 0.000 1.213 193 R HN 0.739 nan 8.270 nan 0.000 0.468 194 G N 0.258 109.043 108.800 -0.025 0.000 2.619 194 G HA2 0.519 4.481 3.960 0.003 0.000 0.305 194 G HA3 0.519 4.481 3.960 0.003 0.000 0.305 194 G C -1.979 172.921 174.900 -0.000 0.000 1.330 194 G CA -0.393 44.719 45.100 0.020 0.000 0.789 194 G HN 0.366 nan 8.290 nan 0.000 0.487 195 F N 0.892 120.752 119.950 -0.149 0.000 2.708 195 F HA 0.421 4.949 4.527 0.003 0.000 0.344 195 F C -0.112 175.714 175.800 0.044 0.000 1.447 195 F CA -1.136 56.705 58.000 -0.266 0.000 1.140 195 F CB -0.108 38.942 39.000 0.084 0.000 1.657 195 F HN 0.445 nan 8.300 nan 0.000 0.598 196 F N 1.156 121.188 119.950 0.137 0.000 3.074 196 F HA -0.151 4.377 4.527 0.002 0.000 0.287 196 F C 1.354 177.330 175.800 0.293 0.000 0.932 196 F CA 0.702 58.808 58.000 0.177 0.000 0.995 196 F CB -1.578 37.482 39.000 0.100 0.000 0.966 196 F HN 0.661 nan 8.300 nan 0.000 0.721 197 G N -2.577 106.361 108.800 0.229 0.000 2.213 197 G HA2 -0.322 3.640 3.960 0.003 0.000 0.236 197 G HA3 -0.322 3.640 3.960 0.003 0.000 0.236 197 G C 0.004 174.814 174.900 -0.150 0.000 0.991 197 G CA 0.054 45.143 45.100 -0.018 0.000 0.629 197 G HN 0.598 nan 8.290 nan 0.000 0.517 198 Y N 0.280 120.774 120.300 0.323 0.000 2.596 198 Y HA 0.683 5.235 4.550 0.002 0.000 0.326 198 Y C 0.076 176.121 175.900 0.241 0.000 1.167 198 Y CA -0.719 57.562 58.100 0.301 0.000 1.246 198 Y CB 1.174 39.875 38.460 0.403 0.000 1.347 198 Y HN 0.025 nan 8.280 nan 0.000 0.515 199 D N -0.588 120.030 120.400 0.363 0.000 2.421 199 D HA 0.103 4.744 4.640 0.003 0.000 0.254 199 D C -0.329 176.086 176.300 0.191 0.000 1.238 199 D CA -0.510 53.633 54.000 0.239 0.000 0.919 199 D CB 0.258 41.157 40.800 0.164 0.000 1.152 199 D HN 0.511 nan 8.370 nan 0.000 0.552 200 Y N 3.228 123.528 120.300 0.000 0.000 2.403 200 Y HA -0.062 4.490 4.550 0.003 0.000 0.291 200 Y C 1.986 177.921 175.900 0.058 0.000 1.143 200 Y CA 1.272 59.272 58.100 -0.166 0.000 1.257 200 Y CB 0.273 38.431 38.460 -0.503 0.000 0.984 200 Y HN 0.389 nan 8.280 nan 0.000 0.550 201 R N -0.296 120.377 120.500 0.290 0.000 2.159 201 R HA -0.222 4.119 4.340 0.003 0.000 0.237 201 R C 1.923 178.349 176.300 0.210 0.000 1.131 201 R CA 1.591 57.881 56.100 0.316 0.000 0.982 201 R CB -0.273 30.171 30.300 0.239 0.000 0.868 201 R HN 0.534 nan 8.270 nan 0.000 0.453 202 Q N 0.182 120.054 119.800 0.120 0.000 2.364 202 Q HA -0.050 4.291 4.340 0.003 0.000 0.207 202 Q C 1.542 177.554 176.000 0.020 0.000 0.970 202 Q CA 0.730 56.573 55.803 0.066 0.000 0.888 202 Q CB 0.158 28.931 28.738 0.058 0.000 0.951 202 Q HN 0.403 nan 8.270 nan 0.000 0.469 203 L N 0.492 121.704 121.223 -0.018 0.000 2.592 203 L HA 0.060 4.401 4.340 0.003 0.000 0.227 203 L C 0.389 177.326 176.870 0.112 0.000 1.127 203 L CA -0.068 54.746 54.840 -0.043 0.000 0.884 203 L CB 0.018 41.877 42.059 -0.333 0.000 1.065 203 L HN 0.183 nan 8.230 nan 0.000 0.457 204 Q N 0.514 120.407 119.800 0.155 0.000 2.286 204 Q HA 0.001 4.342 4.340 0.003 0.000 0.290 204 Q C 1.246 177.185 176.000 -0.101 0.000 1.049 204 Q CA 0.000 55.785 55.803 -0.030 0.000 0.923 204 Q CB 1.315 30.096 28.738 0.071 0.000 1.183 204 Q HN 0.336 nan 8.270 nan 0.000 0.383 205 I N 0.774 121.204 120.570 -0.233 0.000 2.264 205 I HA -0.211 3.960 4.170 0.003 0.000 0.248 205 I C 0.846 176.882 176.117 -0.135 0.000 1.111 205 I CA 0.999 62.188 61.300 -0.184 0.000 1.382 205 I CB 0.036 37.886 38.000 -0.250 0.000 1.060 205 I HN 0.620 nan 8.210 nan 0.000 0.418 206 D N 0.419 120.733 120.400 -0.144 0.000 2.481 206 D HA 0.040 4.682 4.640 0.003 0.000 0.246 206 D C 0.831 177.166 176.300 0.058 0.000 1.109 206 D CA -0.420 53.559 54.000 -0.035 0.000 0.845 206 D CB 1.345 42.130 40.800 -0.025 0.000 1.160 206 D HN 0.317 nan 8.370 nan 0.000 0.534 207 E N 3.027 123.259 120.200 0.054 0.000 2.265 207 E HA -0.179 4.173 4.350 0.003 0.000 0.196 207 E C 0.191 176.848 176.600 0.096 0.000 0.996 207 E CA 0.850 57.296 56.400 0.077 0.000 0.832 207 E CB 0.076 29.805 29.700 0.050 0.000 0.756 207 E HN 0.256 nan 8.360 nan 0.000 0.491 208 N N -0.097 118.661 118.700 0.097 0.000 2.325 208 N HA 0.004 4.745 4.740 0.003 0.000 0.182 208 N C -0.180 175.393 175.510 0.105 0.000 1.088 208 N CA 0.139 53.236 53.050 0.078 0.000 0.879 208 N CB -0.093 38.425 38.487 0.052 0.000 0.983 208 N HN 0.270 nan 8.380 nan 0.000 0.471 209 W N 2.569 123.835 121.300 -0.057 0.000 2.137 209 W HA 0.157 4.818 4.660 0.003 0.000 0.344 209 W C -0.337 176.138 176.519 -0.074 0.000 1.286 209 W CA 0.162 57.459 57.345 -0.079 0.000 1.240 209 W CB 0.567 29.958 29.460 -0.115 0.000 1.141 209 W HN -0.291 nan 8.180 nan 0.000 0.579 210 K N 5.211 124.976 120.400 -1.058 0.000 2.464 210 K HA 0.352 4.674 4.320 0.003 0.000 0.253 210 K C -2.448 173.047 176.600 -1.840 0.000 0.933 210 K CA -1.912 53.725 56.287 -1.083 0.000 0.801 210 K CB 1.826 34.002 32.500 -0.540 0.000 1.271 210 K HN 0.146 nan 8.250 nan 0.000 0.430 211 P HA -0.079 nan 4.420 nan 0.000 0.267 211 P C -0.614 176.226 177.300 -0.767 0.000 1.200 211 P CA -0.023 62.426 63.100 -1.085 0.000 0.772 211 P CB 0.406 31.551 31.700 -0.924 0.000 0.855 212 D N 1.528 121.592 120.400 -0.560 0.000 2.688 212 D HA -0.036 4.606 4.640 0.003 0.000 0.228 212 D C 1.115 177.183 176.300 -0.386 0.000 1.116 212 D CA 0.229 54.000 54.000 -0.381 0.000 1.023 212 D CB -0.531 40.131 40.800 -0.231 0.000 1.100 212 D HN 0.352 nan 8.370 nan 0.000 0.487 213 E N 1.344 121.302 120.200 -0.403 0.000 2.204 213 E HA -0.179 4.173 4.350 0.003 0.000 0.194 213 E C 1.779 178.310 176.600 -0.115 0.000 0.989 213 E CA 0.808 57.037 56.400 -0.285 0.000 0.824 213 E CB 0.145 29.766 29.700 -0.131 0.000 0.756 213 E HN 0.467 nan 8.360 nan 0.000 0.477 214 A N 0.117 122.869 122.820 -0.114 0.000 2.024 214 A HA -0.131 4.191 4.320 0.003 0.000 0.220 214 A C 2.164 179.722 177.584 -0.043 0.000 1.164 214 A CA 1.622 53.623 52.037 -0.060 0.000 0.643 214 A CB -0.207 18.754 19.000 -0.064 0.000 0.806 214 A HN 0.212 nan 8.150 nan 0.000 0.451 215 S N -0.662 114.995 115.700 -0.071 0.000 2.575 215 S HA 0.469 4.941 4.470 0.003 0.000 0.215 215 S C 0.875 175.473 174.600 -0.003 0.000 0.966 215 S CA 0.173 58.351 58.200 -0.036 0.000 0.911 215 S CB -0.230 62.940 63.200 -0.050 0.000 0.780 215 S HN 0.735 nan 8.310 nan 0.000 0.514 216 A N 1.988 124.808 122.820 0.000 0.000 2.445 216 A HA 0.497 4.818 4.320 0.003 0.000 0.242 216 A C 0.272 177.904 177.584 0.080 0.000 1.075 216 A CA -0.312 51.779 52.037 0.090 0.000 0.777 216 A CB 0.168 19.304 19.000 0.227 0.000 1.013 216 A HN 0.495 nan 8.150 nan 0.000 0.493 217 V N 0.070 120.024 119.914 0.067 0.000 2.680 217 V HA 0.802 4.924 4.120 0.003 0.000 0.309 217 V C -2.771 173.278 176.094 -0.076 0.000 1.052 217 V CA -2.349 59.964 62.300 0.022 0.000 0.908 217 V CB 1.802 33.656 31.823 0.050 0.000 1.001 217 V HN 0.788 nan 8.190 nan 0.000 0.431 218 P HA 0.450 nan 4.420 nan 0.000 0.276 218 P C -0.887 176.279 177.300 -0.222 0.000 1.244 218 P CA -0.486 62.583 63.100 -0.051 0.000 0.801 218 P CB 1.344 33.074 31.700 0.050 0.000 1.006 219 M N 1.551 120.949 119.600 -0.336 0.000 2.488 219 M HA 0.209 4.691 4.480 0.003 0.000 0.204 219 M C -0.356 175.806 176.300 -0.230 0.000 0.969 219 M CA -0.192 54.893 55.300 -0.358 0.000 0.720 219 M CB -0.071 32.129 32.600 -0.666 0.000 1.427 219 M HN 0.188 nan 8.290 nan 0.000 0.427 220 Q N 2.638 122.356 119.800 -0.137 0.000 2.364 220 Q HA 0.502 4.844 4.340 0.003 0.000 0.267 220 Q C -0.839 175.139 176.000 -0.037 0.000 0.999 220 Q CA 0.575 56.328 55.803 -0.084 0.000 0.886 220 Q CB 1.148 29.842 28.738 -0.074 0.000 1.243 220 Q HN 0.627 nan 8.270 nan 0.000 0.415 221 M N 2.049 121.661 119.600 0.021 0.000 2.446 221 M HA 0.327 4.809 4.480 0.003 0.000 0.294 221 M C -0.873 175.483 176.300 0.093 0.000 1.158 221 M CA -0.873 54.472 55.300 0.075 0.000 0.899 221 M CB 2.534 35.237 32.600 0.172 0.000 1.687 221 M HN 0.436 nan 8.290 nan 0.000 0.455 222 K N 1.335 121.787 120.400 0.087 0.000 2.118 222 K HA 0.767 5.089 4.320 0.003 0.000 0.264 222 K C -0.192 176.488 176.600 0.133 0.000 1.000 222 K CA -0.708 55.635 56.287 0.093 0.000 0.929 222 K CB 1.128 33.672 32.500 0.073 0.000 1.021 222 K HN 0.700 nan 8.250 nan 0.000 0.463 223 A N 1.220 124.116 122.820 0.126 0.000 2.567 223 A HA 0.328 4.650 4.320 0.003 0.000 0.240 223 A C 1.292 178.986 177.584 0.184 0.000 1.053 223 A CA 0.825 52.949 52.037 0.145 0.000 0.755 223 A CB -1.166 17.900 19.000 0.110 0.000 0.978 223 A HN 1.265 nan 8.150 nan 0.000 0.507 224 G N 1.329 110.287 108.800 0.264 0.000 2.213 224 G HA2 -0.200 3.762 3.960 0.003 0.000 0.236 224 G HA3 -0.200 3.762 3.960 0.003 0.000 0.236 224 G C 0.232 175.355 174.900 0.371 0.000 0.991 224 G CA 0.456 45.783 45.100 0.377 0.000 0.629 224 G HN 0.932 nan 8.290 nan 0.000 0.517 225 Q N -0.390 119.586 119.800 0.294 0.000 2.221 225 Q HA 0.688 5.030 4.340 0.003 0.000 0.242 225 Q C -0.069 176.171 176.000 0.400 0.000 0.940 225 Q CA -0.419 55.526 55.803 0.237 0.000 0.896 225 Q CB 1.059 29.864 28.738 0.112 0.000 1.226 225 Q HN 0.681 nan 8.270 nan 0.000 0.463 226 F N -0.944 119.173 119.950 0.279 0.000 2.603 226 F HA 0.791 5.319 4.527 0.003 0.000 0.317 226 F C -1.268 174.739 175.800 0.344 0.000 1.066 226 F CA -1.459 56.745 58.000 0.339 0.000 0.941 226 F CB 0.959 40.139 39.000 0.301 0.000 1.291 226 F HN 0.382 nan 8.300 nan 0.000 0.472 227 I N 2.444 123.364 120.570 0.582 0.000 2.608 227 I HA 0.620 4.791 4.170 0.003 0.000 0.295 227 I C -1.382 175.109 176.117 0.623 0.000 1.049 227 I CA -1.147 60.448 61.300 0.491 0.000 1.063 227 I CB 1.849 40.120 38.000 0.450 0.000 1.248 227 I HN 0.643 nan 8.210 nan 0.000 0.424 228 I N 8.123 129.017 120.570 0.541 0.000 2.404 228 I HA 0.532 4.704 4.170 0.003 0.000 0.293 228 I C -1.137 175.267 176.117 0.478 0.000 0.992 228 I CA -0.637 60.883 61.300 0.367 0.000 1.149 228 I CB 1.159 39.283 38.000 0.207 0.000 1.315 228 I HN 0.531 nan 8.210 nan 0.000 0.446 229 F N 2.239 122.274 119.950 0.142 0.000 2.665 229 F HA 0.495 5.023 4.527 0.002 0.000 0.308 229 F C -1.413 174.429 175.800 0.070 0.000 1.112 229 F CA -1.376 56.686 58.000 0.104 0.000 0.972 229 F CB 0.533 39.390 39.000 -0.239 0.000 1.295 229 F HN 0.288 nan 8.300 nan 0.000 0.440 230 W N 2.293 123.745 121.300 0.255 0.000 2.223 230 W HA 0.299 4.961 4.660 0.003 0.000 0.334 230 W C 1.668 178.277 176.519 0.150 0.000 1.334 230 W CA 0.444 57.864 57.345 0.125 0.000 1.246 230 W CB 1.294 30.756 29.460 0.003 0.000 1.184 230 W HN 0.820 nan 8.180 nan 0.000 0.563 231 S N -0.445 115.543 115.700 0.480 0.000 2.469 231 S HA -0.213 4.258 4.470 0.003 0.000 0.238 231 S C 1.557 176.403 174.600 0.411 0.000 0.998 231 S CA 1.466 59.929 58.200 0.439 0.000 0.957 231 S CB -0.811 62.742 63.200 0.589 0.000 0.764 231 S HN 0.647 nan 8.310 nan 0.000 0.514 232 T N -0.440 114.313 114.554 0.332 0.000 3.085 232 T HA 0.243 4.595 4.350 0.003 0.000 0.263 232 T C 0.525 175.333 174.700 0.181 0.000 1.127 232 T CA -0.269 61.936 62.100 0.175 0.000 1.103 232 T CB -0.610 68.251 68.868 -0.011 0.000 0.921 232 T HN 0.323 nan 8.240 nan 0.000 0.510 233 L N 2.547 123.928 121.223 0.263 0.000 2.453 233 L HA 0.277 4.618 4.340 0.003 0.000 0.272 233 L C 0.369 177.425 176.870 0.310 0.000 1.182 233 L CA -0.225 54.746 54.840 0.218 0.000 0.858 233 L CB 0.089 42.233 42.059 0.142 0.000 1.120 233 L HN 0.169 nan 8.230 nan 0.000 0.474 234 M N 6.607 126.354 119.600 0.246 0.000 2.356 234 M HA 0.117 4.598 4.480 0.003 0.000 0.348 234 M C -0.190 176.401 176.300 0.486 0.000 1.595 234 M CA 0.632 56.123 55.300 0.318 0.000 1.095 234 M CB -1.050 31.676 32.600 0.209 0.000 1.963 234 M HN 0.707 nan 8.290 nan 0.000 0.459 235 H N 1.288 120.503 119.070 0.242 0.000 2.980 235 H HA 0.921 5.479 4.556 0.002 0.000 0.367 235 H C -1.730 173.430 175.328 -0.280 0.000 1.206 235 H CA -1.026 55.054 56.048 0.052 0.000 1.126 235 H CB 1.314 31.005 29.762 -0.118 0.000 1.838 235 H HN 0.657 nan 8.280 nan 0.000 0.552 236 A N 0.966 123.431 122.820 -0.591 0.000 2.493 236 A HA 0.633 4.954 4.320 0.003 0.000 0.300 236 A C -1.059 176.115 177.584 -0.684 0.000 1.152 236 A CA -0.147 51.388 52.037 -0.837 0.000 0.643 236 A CB 1.143 19.034 19.000 -1.850 0.000 1.316 236 A HN 1.244 nan 8.150 nan 0.000 0.469 237 S N -1.052 114.296 115.700 -0.585 0.000 2.599 237 S HA 0.785 5.256 4.470 0.003 0.000 0.287 237 S C -0.896 173.439 174.600 -0.442 0.000 1.105 237 S CA -0.525 57.398 58.200 -0.461 0.000 0.899 237 S CB 0.721 63.774 63.200 -0.244 0.000 1.100 237 S HN 0.729 nan 8.310 nan 0.000 0.482 238 Y N 1.839 121.981 120.300 -0.262 0.000 2.426 238 Y HA 0.351 4.903 4.550 0.003 0.000 0.344 238 Y C -1.707 174.127 175.900 -0.109 0.000 1.256 238 Y CA -1.272 56.724 58.100 -0.174 0.000 1.451 238 Y CB 0.375 38.745 38.460 -0.149 0.000 1.342 238 Y HN 0.521 nan 8.280 nan 0.000 0.600 239 P HA -0.040 nan 4.420 nan 0.000 0.274 239 P C -0.881 176.497 177.300 0.129 0.000 1.246 239 P CA -0.007 63.151 63.100 0.096 0.000 0.795 239 P CB 0.608 32.358 31.700 0.084 0.000 1.006 240 H N 1.236 120.337 119.070 0.052 0.000 2.782 240 H HA 0.121 4.678 4.556 0.002 0.000 0.285 240 H C 1.174 176.529 175.328 0.045 0.000 1.093 240 H CA 0.204 56.282 56.048 0.051 0.000 1.410 240 H CB 0.544 30.345 29.762 0.064 0.000 1.439 240 H HN 0.325 nan 8.280 nan 0.000 0.469 241 S N 2.828 118.675 115.700 0.244 0.000 2.474 241 S HA -0.022 4.450 4.470 0.003 0.000 0.235 241 S C 1.672 176.399 174.600 0.213 0.000 0.997 241 S CA 0.584 58.885 58.200 0.169 0.000 0.949 241 S CB -0.101 63.138 63.200 0.065 0.000 0.766 241 S HN 0.940 nan 8.310 nan 0.000 0.517 242 G N 0.069 109.112 108.800 0.405 0.000 2.159 242 G HA2 -0.324 3.637 3.960 0.003 0.000 0.256 242 G HA3 -0.324 3.637 3.960 0.003 0.000 0.256 242 G C 0.760 175.761 174.900 0.167 0.000 0.977 242 G CA 1.160 46.387 45.100 0.212 0.000 0.652 242 G HN 0.969 nan 8.290 nan 0.000 0.531 243 E N -0.232 120.061 120.200 0.155 0.000 2.058 243 E HA 0.197 4.548 4.350 0.003 0.000 0.194 243 E C 1.680 178.342 176.600 0.103 0.000 0.997 243 E CA 1.925 58.379 56.400 0.091 0.000 0.801 243 E CB -0.345 29.383 29.700 0.048 0.000 0.746 243 E HN 1.601 nan 8.360 nan 0.000 0.450 244 S N -0.363 115.430 115.700 0.154 0.000 2.554 244 S HA 0.267 4.738 4.470 0.003 0.000 0.278 244 S C 0.544 175.271 174.600 0.211 0.000 1.242 244 S CA -0.517 57.779 58.200 0.160 0.000 1.051 244 S CB 1.298 64.583 63.200 0.142 0.000 0.986 244 S HN 0.312 nan 8.310 nan 0.000 0.502 245 Q N 1.648 121.529 119.800 0.136 0.000 2.360 245 Q HA 0.236 4.578 4.340 0.003 0.000 0.202 245 Q C -0.275 175.805 176.000 0.134 0.000 0.915 245 Q CA 0.378 56.245 55.803 0.106 0.000 0.943 245 Q CB 0.137 28.917 28.738 0.069 0.000 1.064 245 Q HN 0.641 nan 8.270 nan 0.000 0.511 246 E N 1.240 121.549 120.200 0.182 0.000 2.301 246 E HA 0.146 4.498 4.350 0.003 0.000 0.275 246 E C 0.493 177.273 176.600 0.300 0.000 1.030 246 E CA -0.239 56.285 56.400 0.206 0.000 0.852 246 E CB 0.979 30.783 29.700 0.174 0.000 1.060 246 E HN 0.260 nan 8.360 nan 0.000 0.401 247 M N 1.766 121.526 119.600 0.267 0.000 2.226 247 M HA 0.257 4.738 4.480 0.003 0.000 0.324 247 M C 0.339 176.776 176.300 0.228 0.000 1.112 247 M CA -0.074 55.368 55.300 0.236 0.000 1.176 247 M CB 1.049 33.745 32.600 0.160 0.000 1.430 247 M HN 0.101 nan 8.290 nan 0.000 0.462 248 R N 3.017 123.630 120.500 0.188 0.000 2.407 248 R HA 0.587 4.929 4.340 0.003 0.000 0.303 248 R C -1.974 174.353 176.300 0.045 0.000 0.981 248 R CA -0.524 55.650 56.100 0.123 0.000 0.905 248 R CB 1.508 31.892 30.300 0.138 0.000 1.099 248 R HN 0.954 nan 8.270 nan 0.000 0.459 249 M N 2.702 122.274 119.600 -0.046 0.000 2.204 249 M HA 0.452 4.933 4.480 0.003 0.000 0.293 249 M C -1.221 174.879 176.300 -0.334 0.000 0.994 249 M CA -0.425 54.763 55.300 -0.187 0.000 0.925 249 M CB 2.097 34.388 32.600 -0.515 0.000 1.577 249 M HN 0.625 nan 8.290 nan 0.000 0.439 250 G N 3.240 111.830 108.800 -0.350 0.000 2.400 250 G HA2 0.646 4.607 3.960 0.003 0.000 0.333 250 G HA3 0.646 4.607 3.960 0.003 0.000 0.333 250 G C -2.051 172.371 174.900 -0.797 0.000 1.143 250 G CA -0.404 44.060 45.100 -1.060 0.000 0.914 250 G HN 0.636 nan 8.290 nan 0.000 0.480 251 F N 2.534 121.692 119.950 -1.320 0.000 2.445 251 F HA 0.671 5.200 4.527 0.003 0.000 0.348 251 F C 0.192 175.578 175.800 -0.689 0.000 1.125 251 F CA -1.202 56.090 58.000 -1.181 0.000 0.983 251 F CB 1.530 39.397 39.000 -1.888 0.000 1.198 251 F HN 0.632 nan 8.300 nan 0.000 0.436 252 A N 4.217 126.516 122.820 -0.868 0.000 2.289 252 A HA 0.645 4.966 4.320 0.003 0.000 0.298 252 A C -0.594 176.456 177.584 -0.891 0.000 1.208 252 A CA -0.215 51.514 52.037 -0.513 0.000 0.845 252 A CB 0.193 19.197 19.000 0.006 0.000 1.125 252 A HN 0.834 nan 8.150 nan 0.000 0.517 253 S N 2.905 118.247 115.700 -0.596 0.000 2.473 253 S HA 0.752 5.224 4.470 0.003 0.000 0.307 253 S C -0.527 173.700 174.600 -0.620 0.000 1.094 253 S CA -0.928 56.858 58.200 -0.689 0.000 1.070 253 S CB 1.392 64.298 63.200 -0.489 0.000 1.019 253 S HN 0.699 nan 8.310 nan 0.000 0.480 254 R N 1.602 121.578 120.500 -0.874 0.000 2.494 254 R HA 0.516 4.857 4.340 0.003 0.000 0.305 254 R C -1.623 174.289 176.300 -0.646 0.000 0.959 254 R CA -0.609 55.121 56.100 -0.617 0.000 0.864 254 R CB 1.398 31.290 30.300 -0.681 0.000 1.159 254 R HN 0.701 nan 8.270 nan 0.000 0.446 255 Y N 0.972 121.234 120.300 -0.063 0.000 2.462 255 Y HA 0.508 5.060 4.550 0.002 0.000 0.346 255 Y C 0.145 176.088 175.900 0.072 0.000 0.976 255 Y CA -0.997 57.096 58.100 -0.012 0.000 1.044 255 Y CB 2.291 40.667 38.460 -0.139 0.000 1.230 255 Y HN 0.324 nan 8.280 nan 0.000 0.455 256 V N -0.249 119.744 119.914 0.132 0.000 3.078 256 V HA 0.757 4.879 4.120 0.003 0.000 0.311 256 V C -3.065 172.860 176.094 -0.280 0.000 1.138 256 V CA -3.409 58.825 62.300 -0.110 0.000 1.007 256 V CB 2.116 33.716 31.823 -0.373 0.000 1.045 256 V HN 0.437 nan 8.190 nan 0.000 0.432 257 P HA 0.177 nan 4.420 nan 0.000 0.267 257 P C 0.856 177.683 177.300 -0.790 0.000 1.200 257 P CA 0.348 62.994 63.100 -0.756 0.000 0.772 257 P CB 0.668 31.516 31.700 -1.421 0.000 0.855 258 S N 1.181 116.559 115.700 -0.535 0.000 2.442 258 S HA -0.134 4.338 4.470 0.003 0.000 0.236 258 S C 1.344 175.767 174.600 -0.295 0.000 1.007 258 S CA 1.075 59.076 58.200 -0.330 0.000 0.965 258 S CB -1.024 62.059 63.200 -0.196 0.000 0.773 258 S HN 0.626 nan 8.310 nan 0.000 0.504 259 F N 0.562 120.417 119.950 -0.158 0.000 2.558 259 F HA 0.278 4.807 4.527 0.003 0.000 0.298 259 F C 0.578 176.288 175.800 -0.150 0.000 1.119 259 F CA -0.374 57.562 58.000 -0.107 0.000 1.451 259 F CB -0.704 38.268 39.000 -0.047 0.000 1.091 259 F HN -0.205 nan 8.300 nan 0.000 0.563 260 V N 3.244 122.944 119.914 -0.358 0.000 2.585 260 V HA -0.090 4.031 4.120 0.003 0.000 0.296 260 V C 0.444 176.400 176.094 -0.231 0.000 1.035 260 V CA -0.406 61.657 62.300 -0.395 0.000 1.084 260 V CB -0.243 31.047 31.823 -0.888 0.000 0.953 260 V HN 0.282 nan 8.190 nan 0.000 0.483 261 H N 3.740 122.731 119.070 -0.132 0.000 2.955 261 H HA 0.177 4.734 4.556 0.003 0.000 0.290 261 H C -0.284 174.920 175.328 -0.206 0.000 1.047 261 H CA -0.228 55.742 56.048 -0.130 0.000 1.484 261 H CB 0.905 30.521 29.762 -0.243 0.000 1.501 261 H HN 0.373 nan 8.280 nan 0.000 0.521 262 V N 5.843 125.722 119.914 -0.059 0.000 2.383 262 V HA 0.001 4.123 4.120 0.003 0.000 0.275 262 V C -0.113 175.970 176.094 -0.018 0.000 1.036 262 V CA -0.517 61.657 62.300 -0.211 0.000 0.889 262 V CB -0.066 31.700 31.823 -0.094 0.000 0.985 262 V HN 0.897 nan 8.190 nan 0.000 0.459 263 Y N 4.429 124.688 120.300 -0.068 0.000 3.037 263 Y HA -0.167 4.384 4.550 0.002 0.000 0.204 263 Y C -1.703 174.207 175.900 0.016 0.000 1.275 263 Y CA -0.557 57.528 58.100 -0.025 0.000 1.066 263 Y CB -1.454 36.979 38.460 -0.044 0.000 1.305 263 Y HN 0.524 nan 8.280 nan 0.000 0.499 264 P HA -0.021 nan 4.420 nan 0.000 0.268 264 P C 0.386 177.730 177.300 0.074 0.000 1.205 264 P CA 0.492 63.639 63.100 0.077 0.000 0.771 264 P CB 0.754 32.440 31.700 -0.023 0.000 0.858 265 D N -0.950 119.489 120.400 0.066 0.000 2.811 265 D HA -0.130 4.512 4.640 0.003 0.000 0.231 265 D C -0.605 175.739 176.300 0.073 0.000 1.157 265 D CA 1.212 55.245 54.000 0.055 0.000 0.716 265 D CB -1.765 39.051 40.800 0.025 0.000 1.077 265 D HN 0.322 nan 8.370 nan 0.000 0.428 266 S N -0.337 115.421 115.700 0.098 0.000 2.547 266 S HA 0.348 4.820 4.470 0.003 0.000 0.281 266 S C 0.143 174.778 174.600 0.059 0.000 1.118 266 S CA -0.783 57.471 58.200 0.090 0.000 0.947 266 S CB 2.396 65.663 63.200 0.111 0.000 1.053 266 S HN -0.093 nan 8.310 nan 0.000 0.482 267 D N 0.901 121.348 120.400 0.078 0.000 2.395 267 D HA 0.220 4.861 4.640 0.003 0.000 0.213 267 D C -0.502 175.689 176.300 -0.182 0.000 1.110 267 D CA 0.458 54.462 54.000 0.006 0.000 0.835 267 D CB 0.300 41.150 40.800 0.083 0.000 0.965 267 D HN 0.492 nan 8.370 nan 0.000 0.505 268 H N -1.059 117.932 119.070 -0.132 0.000 2.930 268 H HA 0.429 4.986 4.556 0.003 0.000 0.371 268 H C -0.442 174.749 175.328 -0.229 0.000 1.169 268 H CA -0.622 55.325 56.048 -0.168 0.000 1.157 268 H CB 1.704 31.409 29.762 -0.096 0.000 1.789 268 H HN -0.207 nan 8.280 nan 0.000 0.547 269 I N 2.076 122.535 120.570 -0.185 0.000 2.363 269 I HA 0.266 4.437 4.170 0.003 0.000 0.292 269 I C 0.539 176.648 176.117 -0.013 0.000 1.075 269 I CA 0.055 61.286 61.300 -0.115 0.000 1.333 269 I CB 0.363 38.259 38.000 -0.172 0.000 1.415 269 I HN 0.725 nan 8.210 nan 0.000 0.502 270 E N 7.335 127.561 120.200 0.043 0.000 2.046 270 E HA 0.356 4.707 4.350 0.003 0.000 0.279 270 E C -0.366 176.254 176.600 0.034 0.000 0.989 270 E CA -0.512 55.905 56.400 0.029 0.000 0.798 270 E CB 0.666 30.386 29.700 0.033 0.000 1.086 270 E HN 0.688 nan 8.360 nan 0.000 0.399 271 E N -0.277 119.925 120.200 0.002 0.000 2.285 271 E HA 0.558 4.909 4.350 0.003 0.000 0.254 271 E C 1.390 177.985 176.600 -0.008 0.000 1.011 271 E CA -0.136 56.262 56.400 -0.003 0.000 0.873 271 E CB 0.924 30.602 29.700 -0.036 0.000 1.229 271 E HN 0.683 nan 8.360 nan 0.000 0.422 272 Y N -0.069 120.228 120.300 -0.005 0.000 2.224 272 Y HA -0.086 4.466 4.550 0.003 0.000 0.289 272 Y C 2.018 177.918 175.900 0.000 0.000 1.146 272 Y CA 1.639 59.748 58.100 0.014 0.000 1.182 272 Y CB -0.991 37.505 38.460 0.060 0.000 0.983 272 Y HN 0.639 nan 8.280 nan 0.000 0.524 273 G N -0.935 107.850 108.800 -0.026 0.000 2.813 273 G HA2 0.416 4.378 3.960 0.003 0.000 0.209 273 G HA3 0.416 4.378 3.960 0.003 0.000 0.209 273 G C 0.899 175.779 174.900 -0.032 0.000 1.150 273 G CA 0.794 45.872 45.100 -0.037 0.000 0.785 273 G HN 1.611 nan 8.290 nan 0.000 0.535 274 G N -2.068 106.712 108.800 -0.033 0.000 2.356 274 G HA2 0.570 4.531 3.960 0.003 0.000 0.266 274 G HA3 0.570 4.531 3.960 0.003 0.000 0.266 274 G C -1.209 173.667 174.900 -0.041 0.000 1.312 274 G CA 0.055 45.133 45.100 -0.037 0.000 0.922 274 G HN 0.890 nan 8.290 nan 0.000 0.480 275 R N -0.685 119.793 120.500 -0.037 0.000 2.575 275 R HA 0.767 5.109 4.340 0.003 0.000 0.293 275 R C -0.818 175.533 176.300 0.085 0.000 0.983 275 R CA -0.683 55.414 56.100 -0.006 0.000 0.887 275 R CB 1.400 31.622 30.300 -0.131 0.000 1.184 275 R HN 0.904 nan 8.270 nan 0.000 0.445 276 I N 2.131 122.727 120.570 0.043 0.000 2.355 276 I HA 0.341 4.512 4.170 0.003 0.000 0.288 276 I C 0.761 176.784 176.117 -0.156 0.000 0.999 276 I CA -0.979 60.270 61.300 -0.085 0.000 1.163 276 I CB 1.309 39.117 38.000 -0.320 0.000 1.316 276 I HN 0.750 nan 8.210 nan 0.000 0.454 277 S N 5.966 121.565 115.700 -0.167 0.000 2.549 277 S HA 0.197 4.668 4.470 0.003 0.000 0.286 277 S C 0.919 175.372 174.600 -0.245 0.000 1.314 277 S CA -0.184 57.734 58.200 -0.469 0.000 1.062 277 S CB 0.344 63.389 63.200 -0.259 0.000 0.865 277 S HN 0.520 nan 8.310 nan 0.000 0.498 278 L N 4.757 125.801 121.223 -0.299 0.000 2.653 278 L HA 0.147 4.488 4.340 0.003 0.000 0.232 278 L C 2.173 179.082 176.870 0.064 0.000 1.169 278 L CA 0.035 54.836 54.840 -0.065 0.000 0.951 278 L CB -0.383 41.541 42.059 -0.226 0.000 1.181 278 L HN 0.835 nan 8.230 nan 0.000 0.460 279 E N 0.715 120.919 120.200 0.007 0.000 2.209 279 E HA -0.251 4.101 4.350 0.003 0.000 0.196 279 E C 1.110 177.753 176.600 0.072 0.000 0.993 279 E CA 1.229 57.648 56.400 0.032 0.000 0.819 279 E CB -0.099 29.604 29.700 0.005 0.000 0.745 279 E HN 0.465 nan 8.360 nan 0.000 0.477 280 K N -0.118 120.342 120.400 0.100 0.000 2.373 280 K HA 0.094 4.416 4.320 0.003 0.000 0.202 280 K C -0.445 176.194 176.600 0.066 0.000 1.025 280 K CA -0.384 55.938 56.287 0.059 0.000 1.115 280 K CB 0.288 32.797 32.500 0.014 0.000 0.858 280 K HN 0.112 nan 8.250 nan 0.000 0.525 281 Y N 1.011 121.347 120.300 0.060 0.000 2.309 281 Y HA 0.394 4.946 4.550 0.002 0.000 0.327 281 Y C 0.222 176.176 175.900 0.090 0.000 1.172 281 Y CA -0.094 58.061 58.100 0.092 0.000 1.280 281 Y CB 1.100 39.673 38.460 0.189 0.000 1.234 281 Y HN 0.023 nan 8.280 nan 0.000 0.512 282 G N 3.095 111.315 108.800 -0.966 0.000 2.696 282 G HA2 0.612 4.573 3.960 0.003 0.000 0.295 282 G HA3 0.612 4.573 3.960 0.003 0.000 0.295 282 G C -1.642 172.666 174.900 -0.987 0.000 1.398 282 G CA -0.630 44.025 45.100 -0.741 0.000 0.920 282 G HN 0.937 nan 8.290 nan 0.000 0.492 283 A N -0.200 122.390 122.820 -0.383 0.000 2.366 283 A HA 0.638 4.959 4.320 0.003 0.000 0.249 283 A C -0.041 177.397 177.584 -0.244 0.000 1.084 283 A CA -0.226 51.719 52.037 -0.154 0.000 0.794 283 A CB 0.804 19.831 19.000 0.045 0.000 1.034 283 A HN 1.160 nan 8.150 nan 0.000 0.491 284 V N 2.060 121.804 119.914 -0.282 0.000 2.384 284 V HA 0.274 4.396 4.120 0.003 0.000 0.287 284 V C 0.180 176.140 176.094 -0.222 0.000 1.020 284 V CA -0.404 61.664 62.300 -0.387 0.000 0.850 284 V CB 1.211 32.592 31.823 -0.736 0.000 0.987 284 V HN 0.975 nan 8.190 nan 0.000 0.436 285 Q N 3.358 123.065 119.800 -0.154 0.000 2.369 285 Q HA 0.235 4.577 4.340 0.003 0.000 0.247 285 Q C 0.652 176.605 176.000 -0.078 0.000 1.083 285 Q CA -0.217 55.527 55.803 -0.099 0.000 0.905 285 Q CB 1.229 29.920 28.738 -0.078 0.000 1.305 285 Q HN 0.833 nan 8.270 nan 0.000 0.465 286 V N 2.003 121.880 119.914 -0.061 0.000 3.307 286 V HA 0.326 4.448 4.120 0.003 0.000 0.253 286 V C 0.497 176.559 176.094 -0.053 0.000 1.149 286 V CA 0.342 62.617 62.300 -0.041 0.000 1.112 286 V CB -0.046 31.783 31.823 0.009 0.000 0.777 286 V HN 0.574 nan 8.190 nan 0.000 0.464 287 I N 1.113 121.647 120.570 -0.059 0.000 2.569 287 I HA 0.789 4.960 4.170 0.003 0.000 0.290 287 I C 0.518 176.601 176.117 -0.056 0.000 1.088 287 I CA 0.090 61.351 61.300 -0.065 0.000 1.047 287 I CB 1.520 39.469 38.000 -0.086 0.000 1.237 287 I HN 0.419 nan 8.210 nan 0.000 0.421 288 G N 4.777 113.550 108.800 -0.045 0.000 2.782 288 G HA2 -0.173 3.788 3.960 0.003 0.000 0.228 288 G HA3 -0.173 3.788 3.960 0.003 0.000 0.228 288 G C -0.463 174.415 174.900 -0.037 0.000 1.372 288 G CA 0.194 45.272 45.100 -0.037 0.000 0.862 288 G HN 0.962 nan 8.290 nan 0.000 0.547 289 D N -1.226 119.154 120.400 -0.033 0.000 2.594 289 D HA 0.266 4.908 4.640 0.003 0.000 0.256 289 D C -0.016 176.261 176.300 -0.038 0.000 1.393 289 D CA 0.004 53.983 54.000 -0.034 0.000 0.797 289 D CB 0.396 41.181 40.800 -0.025 0.000 1.110 289 D HN 0.465 nan 8.370 nan 0.000 0.495 290 E N 0.793 120.967 120.200 -0.043 0.000 2.155 290 E HA 0.454 4.806 4.350 0.003 0.000 0.264 290 E C -0.544 176.012 176.600 -0.074 0.000 0.886 290 E CA -0.372 55.998 56.400 -0.049 0.000 0.752 290 E CB 2.005 31.686 29.700 -0.032 0.000 1.133 290 E HN 0.239 nan 8.360 nan 0.000 0.414 291 T N 0.538 115.031 114.554 -0.102 0.000 2.909 291 T HA 0.576 4.927 4.350 0.003 0.000 0.299 291 T C -2.722 171.842 174.700 -0.226 0.000 1.073 291 T CA -2.174 59.831 62.100 -0.158 0.000 0.999 291 T CB 1.657 70.429 68.868 -0.160 0.000 1.098 291 T HN -0.035 nan 8.240 nan 0.000 0.477 292 P HA 0.277 nan 4.420 nan 0.000 0.268 292 P C 0.590 177.581 177.300 -0.515 0.000 1.208 292 P CA -0.163 62.595 63.100 -0.571 0.000 0.777 292 P CB 0.473 31.419 31.700 -1.256 0.000 0.875 293 E N 0.679 120.694 120.200 -0.308 0.000 2.267 293 E HA -0.202 4.150 4.350 0.003 0.000 0.197 293 E C 1.406 177.969 176.600 -0.062 0.000 0.998 293 E CA 1.229 57.548 56.400 -0.135 0.000 0.830 293 E CB -0.755 28.922 29.700 -0.038 0.000 0.751 293 E HN 0.644 nan 8.360 nan 0.000 0.491 294 Y N -1.543 118.767 120.300 0.018 0.000 2.571 294 Y HA 0.129 4.681 4.550 0.002 0.000 0.294 294 Y C 0.105 176.032 175.900 0.045 0.000 1.141 294 Y CA -0.143 57.985 58.100 0.047 0.000 1.308 294 Y CB -0.013 38.498 38.460 0.085 0.000 1.002 294 Y HN -0.185 nan 8.280 nan 0.000 0.551 295 N N 2.229 120.972 118.700 0.072 0.000 2.444 295 N HA 0.226 4.967 4.740 0.003 0.000 0.262 295 N C -1.056 174.490 175.510 0.060 0.000 0.974 295 N CA -0.557 52.555 53.050 0.102 0.000 0.933 295 N CB 1.388 39.888 38.487 0.021 0.000 1.137 295 N HN 0.295 nan 8.380 nan 0.000 0.498 296 R N 2.479 123.053 120.500 0.122 0.000 2.389 296 R HA 0.346 4.687 4.340 0.003 0.000 0.295 296 R C -0.454 175.869 176.300 0.038 0.000 1.075 296 R CA -0.119 56.032 56.100 0.085 0.000 1.005 296 R CB 0.497 30.872 30.300 0.125 0.000 0.987 296 R HN 0.466 nan 8.270 nan 0.000 0.452 297 L N 4.660 125.880 121.223 -0.005 0.000 2.330 297 L HA 0.565 4.906 4.340 0.003 0.000 0.271 297 L C -0.404 176.443 176.870 -0.038 0.000 1.013 297 L CA -1.276 53.535 54.840 -0.048 0.000 0.816 297 L CB 1.880 43.912 42.059 -0.045 0.000 1.287 297 L HN 0.434 nan 8.230 nan 0.000 0.435 298 V N -2.231 117.644 119.914 -0.064 0.000 2.715 298 V HA 0.596 4.718 4.120 0.003 0.000 0.310 298 V C 0.432 176.603 176.094 0.128 0.000 1.054 298 V CA -0.105 62.219 62.300 0.041 0.000 0.928 298 V CB 1.409 33.271 31.823 0.064 0.000 1.007 298 V HN 0.919 nan 8.190 nan 0.000 0.437 299 T N -1.154 113.523 114.554 0.205 0.000 2.985 299 T HA 0.382 4.734 4.350 0.003 0.000 0.254 299 T C 0.316 174.987 174.700 -0.049 0.000 1.021 299 T CA 0.398 62.588 62.100 0.149 0.000 0.957 299 T CB -0.339 68.551 68.868 0.036 0.000 1.047 299 T HN 0.841 nan 8.240 nan 0.000 0.511 300 H N 1.448 120.582 119.070 0.107 0.000 2.821 300 H HA 0.586 5.144 4.556 0.002 0.000 0.373 300 H C 0.132 175.313 175.328 -0.244 0.000 1.165 300 H CA -0.457 55.472 56.048 -0.198 0.000 1.154 300 H CB 1.658 31.349 29.762 -0.119 0.000 1.765 300 H HN 0.215 nan 8.280 nan 0.000 0.549 301 T N -1.888 112.424 114.554 -0.404 0.000 2.748 301 T HA -0.012 4.339 4.350 0.003 0.000 0.304 301 T C 1.530 176.197 174.700 -0.055 0.000 1.041 301 T CA 0.073 62.055 62.100 -0.197 0.000 1.033 301 T CB 0.563 69.295 68.868 -0.228 0.000 0.995 301 T HN 0.813 nan 8.240 nan 0.000 0.536 302 T N -1.395 113.136 114.554 -0.038 0.000 2.977 302 T HA -0.076 4.275 4.350 0.003 0.000 0.271 302 T C 1.508 176.184 174.700 -0.041 0.000 1.105 302 T CA 0.621 62.701 62.100 -0.033 0.000 1.116 302 T CB -0.352 68.494 68.868 -0.036 0.000 0.878 302 T HN 0.699 nan 8.240 nan 0.000 0.509 303 R N 0.624 121.094 120.500 -0.049 0.000 2.359 303 R HA 0.382 4.724 4.340 0.003 0.000 0.231 303 R C 1.640 177.909 176.300 -0.053 0.000 0.913 303 R CA 0.285 56.356 56.100 -0.047 0.000 1.075 303 R CB 0.134 30.410 30.300 -0.040 0.000 1.087 303 R HN 0.535 nan 8.270 nan 0.000 0.515 304 G N 1.820 110.587 108.800 -0.056 0.000 2.143 304 G HA2 -0.316 3.646 3.960 0.003 0.000 0.249 304 G HA3 -0.316 3.646 3.960 0.003 0.000 0.249 304 G C -0.054 174.865 174.900 0.032 0.000 0.981 304 G CA 0.125 45.196 45.100 -0.049 0.000 0.665 304 G HN 0.209 nan 8.290 nan 0.000 0.528 305 K N 1.190 121.559 120.400 -0.050 0.000 2.258 305 K HA 0.654 4.976 4.320 0.003 0.000 0.284 305 K C 0.786 177.236 176.600 -0.250 0.000 1.051 305 K CA 0.507 56.733 56.287 -0.103 0.000 0.923 305 K CB 0.495 32.909 32.500 -0.144 0.000 1.046 305 K HN 0.641 nan 8.250 nan 0.000 0.474 306 K N 3.847 124.122 120.400 -0.208 0.000 2.436 306 K HA 0.157 4.479 4.320 0.003 0.000 0.275 306 K C -0.332 176.026 176.600 -0.403 0.000 0.999 306 K CA 0.216 56.259 56.287 -0.408 0.000 0.980 306 K CB -0.378 31.973 32.500 -0.248 0.000 0.919 306 K HN 0.587 nan 8.250 nan 0.000 0.484 307 F N 2.763 122.621 119.950 -0.153 0.000 2.541 307 F HA 0.191 4.719 4.527 0.002 0.000 0.347 307 F C 1.040 176.790 175.800 -0.084 0.000 1.242 307 F CA 0.434 58.380 58.000 -0.089 0.000 1.123 307 F CB 0.048 39.002 39.000 -0.077 0.000 1.354 307 F HN 0.738 nan 8.300 nan 0.000 0.621 308 E N 1.214 121.446 120.200 0.053 0.000 2.372 308 E HA 0.723 5.074 4.350 0.003 0.000 0.279 308 E C -1.617 174.994 176.600 0.020 0.000 0.946 308 E CA -1.473 54.942 56.400 0.025 0.000 0.769 308 E CB 1.549 31.247 29.700 -0.004 0.000 1.230 308 E HN 0.321 nan 8.360 nan 0.000 0.442 309 A N 1.862 124.690 122.820 0.013 0.000 2.450 309 A HA 0.491 4.812 4.320 0.003 0.000 0.255 309 A C 0.520 178.126 177.584 0.036 0.000 1.096 309 A CA -0.114 51.934 52.037 0.018 0.000 0.778 309 A CB 0.276 19.275 19.000 -0.003 0.000 1.031 309 A HN 0.783 nan 8.150 nan 0.000 0.494 310 V N 0.000 119.951 119.914 0.062 0.000 2.409 310 V HA 0.000 4.122 4.120 0.003 0.000 0.244 310 V CA 0.000 62.342 62.300 0.070 0.000 1.235 310 V CB 0.000 31.866 31.823 0.072 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556