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 1z1g_1_B DATA FIRST_RESID 10 DATA SEQUENCE RDLPPNLYIR NNGYYCYRDP RTGKEFGLGR DRRIAITEAI QANIELFSGH DATA SEQUENCE KHKPLTARIN SDNSVTLHSW LDRYEKILAS RGIKQKTLIN YXSKIKAIRR DATA SEQUENCE GLPDAPLEDI TTKEIAAXLN GYIDEGKAAS AKLIRSTLSD AFREAIAEGH DATA SEQUENCE ITTNHVAATR AAKSEVRRSR LTADEYLKIY QAAESSPCWL RLAXELAVVT DATA SEQUENCE GQRVGDLCEX KWSDIVDGYL YVEQSKTGVK IAIPTALHID ALGISXKETL DATA SEQUENCE DKCKEILGGE TIIASTRREP LSSGTVSRYF XRARKASGLS FEGDPPTFHE DATA SEQUENCE LRSLSARLYE KQISDKFAQH LLGHKSDTXX XXXXXXXXXE WDKIEIK 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.310 176.300 0.016 0.000 0.893 10 R CA 0.000 56.114 56.100 0.024 0.000 0.921 10 R CB 0.000 30.321 30.300 0.035 0.000 0.687 11 D N 2.492 122.895 120.400 0.005 0.000 2.413 11 D HA -0.009 4.610 4.640 -0.036 0.000 0.237 11 D C 0.166 176.456 176.300 -0.016 0.000 1.171 11 D CA -0.343 53.653 54.000 -0.007 0.000 0.839 11 D CB 0.456 41.247 40.800 -0.015 0.000 0.950 11 D HN 0.096 nan 8.370 nan 0.000 0.499 12 L N 3.330 124.549 121.223 -0.006 0.000 2.704 12 L HA 0.102 4.420 4.340 -0.036 0.000 0.279 12 L C -1.625 175.223 176.870 -0.036 0.000 1.147 12 L CA -1.073 53.756 54.840 -0.019 0.000 0.994 12 L CB -0.614 41.458 42.059 0.021 0.000 1.332 12 L HN -0.002 nan 8.230 nan 0.000 0.471 13 P HA 0.061 nan 4.420 nan 0.000 0.265 13 P C -2.487 174.760 177.300 -0.088 0.000 1.187 13 P CA -1.066 62.009 63.100 -0.042 0.000 0.766 13 P CB -0.374 31.307 31.700 -0.031 0.000 0.820 14 P HA -0.137 nan 4.420 nan 0.000 0.263 14 P C 0.303 177.495 177.300 -0.179 0.000 1.175 14 P CA 0.546 63.618 63.100 -0.047 0.000 0.761 14 P CB 0.057 31.800 31.700 0.072 0.000 0.794 15 N N -1.386 117.078 118.700 -0.393 0.000 2.900 15 N HA -0.220 4.498 4.740 -0.036 0.000 0.240 15 N C 0.019 174.638 175.510 -1.484 0.000 0.953 15 N CA 0.877 53.487 53.050 -0.733 0.000 0.950 15 N CB -1.781 36.441 38.487 -0.442 0.000 1.102 15 N HN 0.483 nan 8.380 nan 0.000 0.593 16 L N 0.307 120.766 121.223 -1.274 0.000 2.322 16 L HA 0.563 4.882 4.340 -0.036 0.000 0.281 16 L C -0.820 175.474 176.870 -0.960 0.000 1.014 16 L CA -0.826 53.499 54.840 -0.858 0.000 0.815 16 L CB 0.841 42.751 42.059 -0.247 0.000 1.247 16 L HN 0.030 nan 8.230 nan 0.000 0.421 17 Y N 4.334 124.637 120.300 0.005 0.000 2.634 17 Y HA 0.545 5.073 4.550 -0.036 0.000 0.340 17 Y C -0.372 175.615 175.900 0.146 0.000 1.058 17 Y CA -0.904 57.224 58.100 0.046 0.000 1.081 17 Y CB 1.875 40.326 38.460 -0.014 0.000 1.295 17 Y HN 0.400 nan 8.280 nan 0.000 0.487 18 I N 1.585 122.344 120.570 0.316 0.000 2.648 18 I HA 0.518 4.667 4.170 -0.036 0.000 0.304 18 I C -0.704 175.497 176.117 0.141 0.000 1.009 18 I CA -0.945 60.516 61.300 0.268 0.000 1.114 18 I CB 1.889 40.055 38.000 0.277 0.000 1.293 18 I HN 0.753 nan 8.210 nan 0.000 0.449 19 R N 3.769 124.316 120.500 0.078 0.000 2.810 19 R HA 0.364 4.683 4.340 -0.036 0.000 0.245 19 R C 0.626 176.935 176.300 0.015 0.000 1.168 19 R CA -0.379 55.746 56.100 0.041 0.000 1.096 19 R CB 1.196 31.517 30.300 0.035 0.000 1.259 19 R HN 0.727 nan 8.270 nan 0.000 0.518 20 N N 0.100 118.807 118.700 0.012 0.000 2.091 20 N HA -0.259 4.459 4.740 -0.036 0.000 0.193 20 N C 1.349 176.855 175.510 -0.007 0.000 1.021 20 N CA 1.953 55.006 53.050 0.004 0.000 0.862 20 N CB -0.157 38.332 38.487 0.004 0.000 1.018 20 N HN 0.549 nan 8.380 nan 0.000 0.429 21 N N -0.423 118.273 118.700 -0.007 0.000 2.376 21 N HA -0.020 4.699 4.740 -0.036 0.000 0.177 21 N C 0.178 175.643 175.510 -0.075 0.000 1.024 21 N CA 0.574 53.608 53.050 -0.025 0.000 0.893 21 N CB 0.400 38.886 38.487 -0.003 0.000 0.980 21 N HN 0.247 nan 8.380 nan 0.000 0.439 22 G N 0.516 109.245 108.800 -0.118 0.000 2.427 22 G HA2 -0.228 3.711 3.960 -0.036 0.000 0.193 22 G HA3 -0.228 3.711 3.960 -0.036 0.000 0.193 22 G C -1.054 173.589 174.900 -0.427 0.000 1.086 22 G CA -0.477 44.449 45.100 -0.291 0.000 0.818 22 G HN 0.446 nan 8.290 nan 0.000 0.490 23 Y N 0.389 120.466 120.300 -0.372 0.000 2.352 23 Y HA 0.664 5.192 4.550 -0.036 0.000 0.339 23 Y C 0.100 175.877 175.900 -0.205 0.000 0.992 23 Y CA -1.409 56.517 58.100 -0.290 0.000 1.100 23 Y CB 1.168 39.569 38.460 -0.099 0.000 1.192 23 Y HN 0.226 nan 8.280 nan 0.000 0.458 24 Y N 4.324 125.154 120.300 0.883 0.000 2.361 24 Y HA 0.517 5.045 4.550 -0.036 0.000 0.332 24 Y C -0.098 176.005 175.900 0.337 0.000 1.101 24 Y CA -0.713 57.646 58.100 0.431 0.000 1.137 24 Y CB 1.587 40.195 38.460 0.247 0.000 1.207 24 Y HN 0.551 nan 8.280 nan 0.000 0.463 25 C N 3.930 123.431 119.300 0.334 0.000 2.783 25 C HA 0.502 4.940 4.460 -0.036 0.000 0.312 25 C C -1.400 173.689 174.990 0.166 0.000 1.182 25 C CA -0.970 58.168 59.018 0.200 0.000 1.432 25 C CB 0.314 28.082 27.740 0.047 0.000 1.933 25 C HN 0.838 nan 8.230 nan 0.000 0.473 26 Y N 3.789 124.165 120.300 0.127 0.000 2.342 26 Y HA 0.697 5.226 4.550 -0.036 0.000 0.334 26 Y C 0.135 176.109 175.900 0.123 0.000 1.067 26 Y CA -0.245 57.909 58.100 0.090 0.000 1.128 26 Y CB 0.632 39.167 38.460 0.126 0.000 1.200 26 Y HN 0.768 nan 8.280 nan 0.000 0.464 27 R N 4.407 124.444 120.500 -0.770 0.000 2.393 27 R HA 0.197 4.516 4.340 -0.036 0.000 0.315 27 R C -1.455 174.833 176.300 -0.020 0.000 0.952 27 R CA -0.740 55.248 56.100 -0.186 0.000 0.842 27 R CB 0.602 30.910 30.300 0.013 0.000 1.163 27 R HN 0.706 nan 8.270 nan 0.000 0.450 28 D N 5.337 125.919 120.400 0.303 0.000 2.371 28 D HA 0.081 4.699 4.640 -0.036 0.000 0.256 28 D C -1.752 174.646 176.300 0.162 0.000 1.193 28 D CA -2.123 52.090 54.000 0.355 0.000 0.881 28 D CB 1.679 42.701 40.800 0.371 0.000 1.143 28 D HN 0.309 nan 8.370 nan 0.000 0.473 29 P HA 0.052 nan 4.420 nan 0.000 0.235 29 P C 1.222 178.555 177.300 0.055 0.000 1.177 29 P CA 0.071 63.215 63.100 0.073 0.000 0.785 29 P CB 0.519 32.262 31.700 0.071 0.000 0.885 30 R N 0.269 120.815 120.500 0.076 0.000 2.088 30 R HA -0.109 4.209 4.340 -0.036 0.000 0.232 30 R C 2.441 178.770 176.300 0.047 0.000 1.136 30 R CA 2.551 58.684 56.100 0.054 0.000 0.926 30 R CB -1.809 28.533 30.300 0.070 0.000 0.837 30 R HN 0.227 nan 8.270 nan 0.000 0.429 31 T N -2.908 111.687 114.554 0.068 0.000 2.939 31 T HA 0.143 4.471 4.350 -0.036 0.000 0.254 31 T C 1.375 176.085 174.700 0.017 0.000 1.041 31 T CA 1.791 63.921 62.100 0.050 0.000 1.142 31 T CB -0.016 68.902 68.868 0.083 0.000 0.874 31 T HN 0.460 nan 8.240 nan 0.000 0.452 32 G N 1.221 110.026 108.800 0.010 0.000 2.238 32 G HA2 -0.147 3.791 3.960 -0.036 0.000 0.217 32 G HA3 -0.147 3.791 3.960 -0.036 0.000 0.217 32 G C -0.010 174.835 174.900 -0.091 0.000 0.996 32 G CA 0.036 45.117 45.100 -0.032 0.000 0.632 32 G HN 0.674 nan 8.290 nan 0.000 0.503 33 K N 1.834 122.160 120.400 -0.122 0.000 2.295 33 K HA 0.512 4.811 4.320 -0.036 0.000 0.270 33 K C 0.601 176.842 176.600 -0.598 0.000 1.011 33 K CA 0.134 56.237 56.287 -0.305 0.000 0.953 33 K CB 1.031 33.383 32.500 -0.248 0.000 0.956 33 K HN 0.658 nan 8.250 nan 0.000 0.477 34 E N 0.770 120.568 120.200 -0.670 0.000 2.285 34 E HA 0.561 4.889 4.350 -0.036 0.000 0.254 34 E C -0.639 175.294 176.600 -1.112 0.000 1.011 34 E CA -0.768 55.276 56.400 -0.594 0.000 0.873 34 E CB 0.947 30.505 29.700 -0.237 0.000 1.229 34 E HN 0.321 nan 8.360 nan 0.000 0.422 35 F N -0.663 119.347 119.950 0.100 0.000 2.578 35 F HA 0.412 4.917 4.527 -0.036 0.000 0.311 35 F C 0.466 176.304 175.800 0.064 0.000 1.094 35 F CA -1.043 57.008 58.000 0.087 0.000 0.923 35 F CB 2.015 41.089 39.000 0.124 0.000 1.230 35 F HN 0.463 nan 8.300 nan 0.000 0.450 36 G N 1.626 110.590 108.800 0.273 0.000 2.415 36 G HA2 0.487 4.426 3.960 -0.036 0.000 0.269 36 G HA3 0.487 4.426 3.960 -0.036 0.000 0.269 36 G C -0.256 174.817 174.900 0.290 0.000 1.209 36 G CA -0.096 45.105 45.100 0.168 0.000 0.835 36 G HN 0.508 nan 8.290 nan 0.000 0.534 37 L N 1.686 123.173 121.223 0.440 0.000 2.924 37 L HA 0.712 5.030 4.340 -0.036 0.000 0.172 37 L C 1.520 178.575 176.870 0.308 0.000 1.292 37 L CA 1.382 56.437 54.840 0.357 0.000 0.870 37 L CB -0.544 41.735 42.059 0.366 0.000 1.305 37 L HN 0.862 nan 8.230 nan 0.000 0.535 38 G N -1.647 107.322 108.800 0.283 0.000 2.441 38 G HA2 0.176 4.114 3.960 -0.036 0.000 0.225 38 G HA3 0.176 4.114 3.960 -0.036 0.000 0.225 38 G C -0.239 174.506 174.900 -0.259 0.000 1.200 38 G CA -0.357 44.716 45.100 -0.046 0.000 0.947 38 G HN -0.100 nan 8.290 nan 0.000 0.484 39 R N -0.224 120.188 120.500 -0.147 0.000 2.279 39 R HA 0.209 4.528 4.340 -0.036 0.000 0.195 39 R C -0.547 175.848 176.300 0.158 0.000 0.905 39 R CA 0.410 56.443 56.100 -0.111 0.000 1.044 39 R CB 0.265 30.463 30.300 -0.170 0.000 1.056 39 R HN 0.497 nan 8.270 nan 0.000 0.535 40 D N 0.845 121.334 120.400 0.148 0.000 2.347 40 D HA 0.049 4.667 4.640 -0.036 0.000 0.235 40 D C 0.625 176.981 176.300 0.092 0.000 1.149 40 D CA -0.301 53.785 54.000 0.142 0.000 0.850 40 D CB 1.202 42.036 40.800 0.056 0.000 1.061 40 D HN 0.091 nan 8.370 nan 0.000 0.487 41 R N 2.781 123.324 120.500 0.072 0.000 2.113 41 R HA -0.246 4.072 4.340 -0.036 0.000 0.244 41 R C 1.451 177.635 176.300 -0.193 0.000 1.142 41 R CA 1.003 56.910 56.100 -0.322 0.000 0.953 41 R CB -0.524 29.630 30.300 -0.244 0.000 0.860 41 R HN 0.260 nan 8.270 nan 0.000 0.438 42 R N 0.340 120.795 120.500 -0.075 0.000 2.136 42 R HA -0.166 4.153 4.340 -0.036 0.000 0.242 42 R C 2.170 178.440 176.300 -0.050 0.000 1.131 42 R CA 1.840 57.910 56.100 -0.050 0.000 0.937 42 R CB -0.653 29.636 30.300 -0.019 0.000 0.863 42 R HN 0.166 nan 8.270 nan 0.000 0.435 43 I N 0.536 121.088 120.570 -0.030 0.000 2.617 43 I HA -0.044 4.105 4.170 -0.036 0.000 0.256 43 I C 2.283 178.388 176.117 -0.020 0.000 1.167 43 I CA 0.486 61.776 61.300 -0.016 0.000 1.469 43 I CB -1.074 36.929 38.000 0.004 0.000 1.098 43 I HN 0.204 nan 8.210 nan 0.000 0.436 44 A N 0.978 123.770 122.820 -0.046 0.000 1.845 44 A HA -0.197 4.102 4.320 -0.036 0.000 0.215 44 A C 2.366 179.911 177.584 -0.065 0.000 1.195 44 A CA 1.692 53.699 52.037 -0.050 0.000 0.616 44 A CB -0.927 17.956 19.000 -0.195 0.000 0.832 44 A HN 0.320 nan 8.150 nan 0.000 0.443 45 I N -0.164 120.331 120.570 -0.126 0.000 2.103 45 I HA -0.385 3.764 4.170 -0.036 0.000 0.241 45 I C 2.688 178.775 176.117 -0.050 0.000 1.036 45 I CA 2.179 63.422 61.300 -0.094 0.000 1.300 45 I CB -1.072 36.870 38.000 -0.097 0.000 1.010 45 I HN 0.371 nan 8.210 nan 0.000 0.406 46 T N -0.217 114.309 114.554 -0.045 0.000 2.570 46 T HA -0.317 4.011 4.350 -0.036 0.000 0.266 46 T C 1.799 176.480 174.700 -0.032 0.000 1.071 46 T CA 1.957 64.037 62.100 -0.033 0.000 1.172 46 T CB -0.460 68.393 68.868 -0.025 0.000 0.864 46 T HN 0.427 nan 8.240 nan 0.000 0.421 47 E N 0.596 120.779 120.200 -0.028 0.000 2.204 47 E HA -0.063 4.266 4.350 -0.036 0.000 0.194 47 E C 2.406 178.966 176.600 -0.065 0.000 0.989 47 E CA 0.600 56.977 56.400 -0.039 0.000 0.824 47 E CB -0.181 29.504 29.700 -0.025 0.000 0.756 47 E HN 0.476 nan 8.360 nan 0.000 0.477 48 A N 1.669 124.468 122.820 -0.035 0.000 1.842 48 A HA -0.249 4.049 4.320 -0.036 0.000 0.217 48 A C 2.110 179.673 177.584 -0.035 0.000 1.206 48 A CA 1.903 53.933 52.037 -0.011 0.000 0.630 48 A CB -0.917 18.104 19.000 0.035 0.000 0.839 48 A HN 0.298 nan 8.150 nan 0.000 0.447 49 I N -0.791 119.769 120.570 -0.017 0.000 2.208 49 I HA -0.308 3.840 4.170 -0.036 0.000 0.245 49 I C 2.591 178.688 176.117 -0.034 0.000 1.097 49 I CA 1.437 62.730 61.300 -0.011 0.000 1.363 49 I CB -1.087 36.908 38.000 -0.008 0.000 1.051 49 I HN 0.400 nan 8.210 nan 0.000 0.413 50 Q N 1.336 121.106 119.800 -0.049 0.000 2.142 50 Q HA -0.291 4.028 4.340 -0.036 0.000 0.213 50 Q C 2.502 178.456 176.000 -0.076 0.000 1.004 50 Q CA 2.417 58.186 55.803 -0.057 0.000 0.883 50 Q CB -0.630 28.073 28.738 -0.060 0.000 0.939 50 Q HN 0.676 nan 8.270 nan 0.000 0.413 51 A N 1.265 124.003 122.820 -0.136 0.000 1.902 51 A HA -0.178 4.120 4.320 -0.036 0.000 0.217 51 A C 1.689 179.211 177.584 -0.104 0.000 1.181 51 A CA 1.702 53.612 52.037 -0.212 0.000 0.623 51 A CB -0.488 18.198 19.000 -0.523 0.000 0.818 51 A HN 0.393 nan 8.150 nan 0.000 0.443 52 N N -0.195 118.485 118.700 -0.033 0.000 2.515 52 N HA 0.084 4.803 4.740 -0.036 0.000 0.185 52 N C 1.204 176.758 175.510 0.074 0.000 1.109 52 N CA 0.723 53.819 53.050 0.077 0.000 0.903 52 N CB -0.264 38.296 38.487 0.123 0.000 0.969 52 N HN 0.615 nan 8.380 nan 0.000 0.450 53 I N -0.231 120.351 120.570 0.020 0.000 2.400 53 I HA -0.067 4.082 4.170 -0.036 0.000 0.248 53 I C 2.019 178.157 176.117 0.036 0.000 1.109 53 I CA 0.746 62.049 61.300 0.005 0.000 1.425 53 I CB -0.057 37.933 38.000 -0.018 0.000 1.094 53 I HN -0.070 nan 8.210 nan 0.000 0.425 54 E N 1.047 121.260 120.200 0.023 0.000 2.051 54 E HA -0.167 4.161 4.350 -0.036 0.000 0.192 54 E C 2.059 178.699 176.600 0.067 0.000 0.991 54 E CA 1.193 57.609 56.400 0.026 0.000 0.799 54 E CB -0.318 29.375 29.700 -0.011 0.000 0.748 54 E HN 0.241 nan 8.360 nan 0.000 0.449 55 L N -0.828 120.450 121.223 0.092 0.000 2.071 55 L HA 0.104 4.422 4.340 -0.036 0.000 0.201 55 L C 0.475 177.480 176.870 0.224 0.000 1.076 55 L CA 1.189 56.096 54.840 0.112 0.000 0.755 55 L CB -0.473 41.652 42.059 0.110 0.000 0.915 55 L HN 0.059 nan 8.230 nan 0.000 0.445 56 F N 1.217 121.164 119.950 -0.006 0.000 2.293 56 F HA 0.190 4.696 4.527 -0.036 0.000 0.370 56 F C 0.314 176.109 175.800 -0.008 0.000 1.090 56 F CA -0.658 57.327 58.000 -0.025 0.000 1.133 56 F CB 1.081 40.040 39.000 -0.068 0.000 1.360 56 F HN -0.091 nan 8.300 nan 0.000 0.489 57 S N 4.214 119.981 115.700 0.111 0.000 2.422 57 S HA 0.558 5.007 4.470 -0.036 0.000 0.283 57 S C 0.464 174.841 174.600 -0.372 0.000 1.163 57 S CA 0.764 58.908 58.200 -0.093 0.000 1.054 57 S CB 0.218 63.423 63.200 0.008 0.000 0.967 57 S HN 1.135 nan 8.310 nan 0.000 0.499 58 G N 3.957 112.526 108.800 -0.385 0.000 2.488 58 G HA2 -0.227 3.712 3.960 -0.036 0.000 0.237 58 G HA3 -0.227 3.712 3.960 -0.036 0.000 0.237 58 G C 0.128 174.673 174.900 -0.593 0.000 1.209 58 G CA 0.747 45.614 45.100 -0.389 0.000 0.929 58 G HN 0.845 nan 8.290 nan 0.000 0.578 59 H N -1.603 117.139 119.070 -0.547 0.000 1.779 59 H HA 0.163 4.698 4.556 -0.036 0.000 0.120 59 H C 1.889 177.236 175.328 0.032 0.000 1.175 59 H CA 0.702 56.531 56.048 -0.365 0.000 0.715 59 H CB -0.463 29.189 29.762 -0.183 0.000 0.418 59 H HN 0.522 nan 8.280 nan 0.000 0.229 60 K N -0.167 120.361 120.400 0.214 0.000 2.051 60 K HA 0.030 4.329 4.320 -0.036 0.000 0.206 60 K C -0.464 176.319 176.600 0.304 0.000 0.966 60 K CA 1.796 58.211 56.287 0.213 0.000 1.004 60 K CB -0.090 32.461 32.500 0.085 0.000 1.081 60 K HN 0.502 nan 8.250 nan 0.000 0.574 61 H N -3.972 115.159 119.070 0.101 0.000 2.784 61 H HA 0.149 4.684 4.556 -0.036 0.000 0.244 61 H C -1.751 173.613 175.328 0.059 0.000 1.218 61 H CA 0.047 56.145 56.048 0.085 0.000 1.810 61 H CB -0.649 29.174 29.762 0.102 0.000 1.717 61 H HN 0.355 nan 8.280 nan 0.000 0.467 62 K N 3.302 123.873 120.400 0.285 0.000 2.276 62 K HA 0.480 4.778 4.320 -0.036 0.000 0.285 62 K C -2.230 174.512 176.600 0.236 0.000 1.062 62 K CA -1.358 55.013 56.287 0.139 0.000 0.918 62 K CB 0.013 32.581 32.500 0.114 0.000 1.055 62 K HN 0.612 nan 8.250 nan 0.000 0.477 63 P HA -0.188 nan 4.420 nan 0.000 0.220 63 P C 0.930 178.349 177.300 0.200 0.000 1.142 63 P CA 1.462 64.606 63.100 0.074 0.000 0.801 63 P CB -0.275 31.398 31.700 -0.046 0.000 0.764 64 L N -1.563 119.742 121.223 0.138 0.000 2.974 64 L HA 0.530 4.848 4.340 -0.036 0.000 0.250 64 L C 1.279 178.242 176.870 0.154 0.000 1.376 64 L CA 1.705 56.614 54.840 0.116 0.000 1.170 64 L CB -1.929 40.171 42.059 0.068 0.000 1.577 64 L HN 0.207 nan 8.230 nan 0.000 0.429 65 T N -3.212 111.470 114.554 0.212 0.000 3.855 65 T HA 0.652 4.981 4.350 -0.036 0.000 0.313 65 T C 1.098 175.729 174.700 -0.116 0.000 0.938 65 T CA 0.887 62.979 62.100 -0.013 0.000 1.011 65 T CB -0.013 68.775 68.868 -0.134 0.000 1.188 65 T HN 0.969 nan 8.240 nan 0.000 0.477 66 A N 1.168 124.023 122.820 0.058 0.000 1.941 66 A HA 0.562 4.861 4.320 -0.036 0.000 0.214 66 A C 2.253 179.850 177.584 0.022 0.000 1.368 66 A CA 1.207 53.272 52.037 0.047 0.000 0.651 66 A CB -0.932 18.121 19.000 0.088 0.000 1.064 66 A HN 0.978 nan 8.150 nan 0.000 0.492 67 R N -0.225 120.298 120.500 0.038 0.000 3.074 67 R HA 0.287 4.605 4.340 -0.036 0.000 0.215 67 R C 0.874 177.179 176.300 0.009 0.000 1.897 67 R CA 2.140 58.255 56.100 0.025 0.000 1.607 67 R CB -2.320 27.999 30.300 0.033 0.000 0.912 67 R HN 1.710 nan 8.270 nan 0.000 0.522 68 I N -4.300 116.266 120.570 -0.008 0.000 4.779 68 I HA 0.251 4.400 4.170 -0.036 0.000 0.302 68 I C 1.516 177.612 176.117 -0.036 0.000 1.110 68 I CA 0.796 62.083 61.300 -0.022 0.000 1.434 68 I CB -0.729 37.257 38.000 -0.023 0.000 1.881 68 I HN 0.613 nan 8.210 nan 0.000 0.516 69 N N 1.223 119.890 118.700 -0.055 0.000 2.268 69 N HA 0.575 5.293 4.740 -0.036 0.000 0.204 69 N C 1.544 177.027 175.510 -0.044 0.000 1.124 69 N CA 1.759 54.768 53.050 -0.067 0.000 0.838 69 N CB 0.070 38.482 38.487 -0.124 0.000 0.994 69 N HN 1.403 nan 8.380 nan 0.000 0.489 70 S N 0.151 115.839 115.700 -0.021 0.000 2.517 70 S HA 0.042 4.490 4.470 -0.036 0.000 0.228 70 S C 1.483 176.093 174.600 0.016 0.000 1.060 70 S CA 0.979 59.177 58.200 -0.004 0.000 0.937 70 S CB 0.092 63.295 63.200 0.005 0.000 0.840 70 S HN 0.420 nan 8.310 nan 0.000 0.546 71 D N 1.335 121.751 120.400 0.026 0.000 2.317 71 D HA -0.098 4.521 4.640 -0.036 0.000 0.211 71 D C 1.497 177.845 176.300 0.080 0.000 0.966 71 D CA 0.182 54.219 54.000 0.062 0.000 0.876 71 D CB -0.145 40.688 40.800 0.055 0.000 0.927 71 D HN 0.531 nan 8.370 nan 0.000 0.519 72 N N 0.935 119.650 118.700 0.024 0.000 2.036 72 N HA -0.141 4.577 4.740 -0.036 0.000 0.195 72 N C 0.479 176.016 175.510 0.046 0.000 1.037 72 N CA 0.793 53.848 53.050 0.008 0.000 0.855 72 N CB 0.110 38.580 38.487 -0.028 0.000 1.033 72 N HN -0.113 nan 8.380 nan 0.000 0.423 73 S N 0.581 116.293 115.700 0.019 0.000 2.416 73 S HA 0.367 4.815 4.470 -0.036 0.000 0.287 73 S C -0.372 174.238 174.600 0.016 0.000 1.139 73 S CA -0.569 57.633 58.200 0.004 0.000 1.058 73 S CB 0.834 64.021 63.200 -0.021 0.000 0.967 73 S HN 0.083 nan 8.310 nan 0.000 0.495 74 V N 3.863 123.772 119.914 -0.009 0.000 3.166 74 V HA 0.725 4.824 4.120 -0.036 0.000 0.317 74 V C -0.022 176.041 176.094 -0.051 0.000 1.136 74 V CA -0.656 61.624 62.300 -0.033 0.000 1.035 74 V CB 2.640 34.385 31.823 -0.130 0.000 1.110 74 V HN 0.896 nan 8.190 nan 0.000 0.450 75 T N -0.273 114.269 114.554 -0.020 0.000 2.906 75 T HA 0.468 4.796 4.350 -0.036 0.000 0.295 75 T C 0.491 175.227 174.700 0.059 0.000 1.061 75 T CA -0.512 61.587 62.100 -0.001 0.000 1.000 75 T CB 1.851 70.731 68.868 0.019 0.000 1.103 75 T HN 0.348 nan 8.240 nan 0.000 0.486 76 L N 1.208 122.480 121.223 0.081 0.000 2.017 76 L HA -0.286 4.032 4.340 -0.036 0.000 0.234 76 L C 2.596 179.614 176.870 0.247 0.000 1.097 76 L CA 2.209 57.147 54.840 0.164 0.000 0.816 76 L CB -0.883 41.328 42.059 0.254 0.000 0.914 76 L HN 0.850 nan 8.230 nan 0.000 0.444 77 H N -1.374 117.738 119.070 0.069 0.000 2.319 77 H HA -0.124 4.411 4.556 -0.035 0.000 0.299 77 H C 2.155 177.526 175.328 0.071 0.000 1.092 77 H CA 1.375 57.464 56.048 0.068 0.000 1.302 77 H CB -0.206 29.582 29.762 0.042 0.000 1.373 77 H HN 0.510 nan 8.280 nan 0.000 0.497 78 S N 0.692 116.511 115.700 0.198 0.000 2.440 78 S HA -0.172 4.277 4.470 -0.036 0.000 0.238 78 S C 1.764 176.439 174.600 0.125 0.000 1.010 78 S CA 1.058 59.331 58.200 0.122 0.000 0.972 78 S CB -0.364 62.885 63.200 0.080 0.000 0.774 78 S HN 0.623 nan 8.310 nan 0.000 0.501 79 W N 2.108 123.382 121.300 -0.043 0.000 2.588 79 W HA 0.169 4.811 4.660 -0.029 0.000 0.277 79 W C 1.182 177.698 176.519 -0.004 0.000 1.221 79 W CA -0.095 57.199 57.345 -0.084 0.000 1.355 79 W CB -0.305 29.049 29.460 -0.177 0.000 1.083 79 W HN 0.251 nan 8.180 nan 0.000 0.581 80 L N 1.497 122.765 121.223 0.074 0.000 2.042 80 L HA -0.269 4.050 4.340 -0.036 0.000 0.210 80 L C 2.364 179.199 176.870 -0.058 0.000 1.076 80 L CA 2.076 56.913 54.840 -0.004 0.000 0.749 80 L CB -1.044 41.044 42.059 0.048 0.000 0.893 80 L HN -0.091 nan 8.230 nan 0.000 0.432 81 D N -0.412 119.965 120.400 -0.039 0.000 2.123 81 D HA -0.200 4.418 4.640 -0.036 0.000 0.196 81 D C 2.274 178.496 176.300 -0.129 0.000 0.992 81 D CA 1.236 55.206 54.000 -0.050 0.000 0.833 81 D CB -0.031 40.767 40.800 -0.003 0.000 0.954 81 D HN 0.295 nan 8.370 nan 0.000 0.455 82 R N -0.588 119.778 120.500 -0.223 0.000 2.240 82 R HA -0.082 4.237 4.340 -0.036 0.000 0.203 82 R C 2.077 178.120 176.300 -0.430 0.000 1.011 82 R CA -0.016 55.907 56.100 -0.294 0.000 1.007 82 R CB -0.022 30.136 30.300 -0.237 0.000 0.911 82 R HN 0.184 nan 8.270 nan 0.000 0.468 83 Y N 2.216 122.050 120.300 -0.777 0.000 2.053 83 Y HA -0.311 4.222 4.550 -0.028 0.000 0.277 83 Y C 1.698 177.397 175.900 -0.335 0.000 1.159 83 Y CA 1.951 59.641 58.100 -0.683 0.000 1.125 83 Y CB -0.502 37.662 38.460 -0.494 0.000 0.969 83 Y HN 0.052 nan 8.280 nan 0.000 0.492 84 E N 0.028 120.089 120.200 -0.233 0.000 2.082 84 E HA -0.327 4.002 4.350 -0.036 0.000 0.215 84 E C 2.202 178.624 176.600 -0.297 0.000 1.048 84 E CA 2.399 58.643 56.400 -0.261 0.000 0.869 84 E CB -0.257 29.368 29.700 -0.125 0.000 0.773 84 E HN 0.444 nan 8.360 nan 0.000 0.466 85 K N 0.067 120.331 120.400 -0.228 0.000 2.280 85 K HA -0.110 4.188 4.320 -0.036 0.000 0.202 85 K C 2.105 178.581 176.600 -0.207 0.000 1.047 85 K CA 0.729 56.905 56.287 -0.185 0.000 0.942 85 K CB -0.096 32.325 32.500 -0.133 0.000 0.739 85 K HN 0.227 nan 8.250 nan 0.000 0.457 86 I N 1.037 121.446 120.570 -0.268 0.000 2.286 86 I HA -0.309 3.839 4.170 -0.036 0.000 0.248 86 I C 1.976 177.938 176.117 -0.259 0.000 1.115 86 I CA 1.224 62.382 61.300 -0.237 0.000 1.392 86 I CB -0.261 37.584 38.000 -0.258 0.000 1.065 86 I HN 0.110 nan 8.210 nan 0.000 0.418 87 L N 0.524 121.515 121.223 -0.387 0.000 2.027 87 L HA -0.145 4.173 4.340 -0.036 0.000 0.206 87 L C 2.889 179.608 176.870 -0.251 0.000 1.074 87 L CA 1.373 55.996 54.840 -0.361 0.000 0.745 87 L CB -0.943 40.850 42.059 -0.442 0.000 0.898 87 L HN 0.177 nan 8.230 nan 0.000 0.433 88 A N -0.785 121.905 122.820 -0.217 0.000 1.971 88 A HA -0.312 3.987 4.320 -0.036 0.000 0.222 88 A C 2.567 180.073 177.584 -0.130 0.000 1.182 88 A CA 2.541 54.484 52.037 -0.157 0.000 0.649 88 A CB -0.848 18.075 19.000 -0.129 0.000 0.818 88 A HN 0.374 nan 8.150 nan 0.000 0.458 89 S N -1.756 113.869 115.700 -0.125 0.000 2.446 89 S HA -0.038 4.410 4.470 -0.036 0.000 0.225 89 S C 1.942 176.488 174.600 -0.090 0.000 1.016 89 S CA 0.845 58.989 58.200 -0.094 0.000 0.943 89 S CB -0.303 62.851 63.200 -0.075 0.000 0.786 89 S HN 0.579 nan 8.310 nan 0.000 0.508 90 R N 0.943 121.376 120.500 -0.112 0.000 2.226 90 R HA -0.075 4.243 4.340 -0.036 0.000 0.246 90 R C 0.868 177.114 176.300 -0.090 0.000 1.161 90 R CA 0.863 56.903 56.100 -0.100 0.000 0.997 90 R CB -0.625 29.594 30.300 -0.135 0.000 0.870 90 R HN 0.432 nan 8.270 nan 0.000 0.465 91 G N 0.759 109.501 108.800 -0.097 0.000 2.587 91 G HA2 -0.210 3.728 3.960 -0.036 0.000 0.245 91 G HA3 -0.210 3.728 3.960 -0.036 0.000 0.245 91 G C -0.159 174.687 174.900 -0.091 0.000 0.959 91 G CA 0.440 45.490 45.100 -0.083 0.000 1.268 91 G HN 0.457 nan 8.290 nan 0.000 0.448 92 I N -3.134 117.370 120.570 -0.110 0.000 3.458 92 I HA 0.666 4.815 4.170 -0.036 0.000 0.316 92 I C -0.122 175.932 176.117 -0.105 0.000 1.202 92 I CA -1.748 59.484 61.300 -0.114 0.000 0.929 92 I CB 1.452 39.352 38.000 -0.165 0.000 1.340 92 I HN 0.040 nan 8.210 nan 0.000 0.481 93 K N 1.736 122.078 120.400 -0.096 0.000 2.368 93 K HA 0.122 4.421 4.320 -0.036 0.000 0.282 93 K C 0.713 177.267 176.600 -0.077 0.000 1.035 93 K CA -0.355 55.887 56.287 -0.074 0.000 0.973 93 K CB 1.031 33.498 32.500 -0.056 0.000 0.957 93 K HN 0.524 nan 8.250 nan 0.000 0.474 94 Q N 2.189 121.952 119.800 -0.062 0.000 2.156 94 Q HA -0.255 4.064 4.340 -0.036 0.000 0.211 94 Q C 1.730 177.701 176.000 -0.048 0.000 0.995 94 Q CA 1.878 57.647 55.803 -0.056 0.000 0.877 94 Q CB -0.118 28.593 28.738 -0.044 0.000 0.920 94 Q HN 0.514 nan 8.270 nan 0.000 0.416 95 K N -0.390 119.988 120.400 -0.035 0.000 2.116 95 K HA -0.044 4.254 4.320 -0.036 0.000 0.203 95 K C 2.085 178.688 176.600 0.005 0.000 1.052 95 K CA 1.209 57.488 56.287 -0.013 0.000 0.952 95 K CB 0.116 32.611 32.500 -0.008 0.000 0.729 95 K HN 0.110 nan 8.250 nan 0.000 0.446 96 T N 2.135 116.678 114.554 -0.018 0.000 2.597 96 T HA -0.233 4.095 4.350 -0.036 0.000 0.267 96 T C 1.603 176.275 174.700 -0.046 0.000 1.053 96 T CA 1.607 63.700 62.100 -0.011 0.000 1.165 96 T CB -0.393 68.403 68.868 -0.120 0.000 0.863 96 T HN 0.113 nan 8.240 nan 0.000 0.427 97 L N 0.796 121.921 121.223 -0.164 0.000 1.991 97 L HA -0.136 4.182 4.340 -0.036 0.000 0.221 97 L C 2.339 179.213 176.870 0.007 0.000 1.079 97 L CA 1.681 56.423 54.840 -0.162 0.000 0.778 97 L CB -0.828 41.149 42.059 -0.136 0.000 0.893 97 L HN 0.314 nan 8.230 nan 0.000 0.437 98 I N -0.795 119.788 120.570 0.021 0.000 2.264 98 I HA -0.375 3.774 4.170 -0.036 0.000 0.248 98 I C 2.100 178.281 176.117 0.107 0.000 1.111 98 I CA 1.657 62.987 61.300 0.050 0.000 1.382 98 I CB -0.395 37.618 38.000 0.022 0.000 1.060 98 I HN 0.466 nan 8.210 nan 0.000 0.418 99 N N -0.578 118.215 118.700 0.155 0.000 2.007 99 N HA -0.212 4.506 4.740 -0.036 0.000 0.197 99 N C 0.463 176.094 175.510 0.200 0.000 1.050 99 N CA 1.240 54.394 53.050 0.172 0.000 0.856 99 N CB -0.327 38.302 38.487 0.237 0.000 1.050 99 N HN 0.075 nan 8.380 nan 0.000 0.423 103 K N 2.260 122.693 120.400 0.055 0.000 1.973 103 K HA 0.043 4.341 4.320 -0.036 0.000 0.212 103 K C 1.870 178.494 176.600 0.040 0.000 1.047 103 K CA 1.750 58.058 56.287 0.035 0.000 0.937 103 K CB -1.171 31.327 32.500 -0.004 0.000 0.721 103 K HN 0.555 nan 8.250 nan 0.000 0.440 104 I N 1.642 122.254 120.570 0.070 0.000 2.195 104 I HA -0.440 3.709 4.170 -0.036 0.000 0.232 104 I C 2.630 178.757 176.117 0.017 0.000 0.986 104 I CA 1.848 63.185 61.300 0.062 0.000 1.283 104 I CB -0.520 37.542 38.000 0.103 0.000 0.990 104 I HN 0.264 nan 8.210 nan 0.000 0.390 105 K N 0.314 120.729 120.400 0.025 0.000 2.049 105 K HA -0.346 3.953 4.320 -0.036 0.000 0.219 105 K C 2.173 178.782 176.600 0.015 0.000 1.056 105 K CA 2.233 58.528 56.287 0.015 0.000 0.946 105 K CB -0.503 32.016 32.500 0.032 0.000 0.723 105 K HN 0.492 nan 8.250 nan 0.000 0.453 106 A N 1.444 124.288 122.820 0.040 0.000 1.896 106 A HA -0.262 4.037 4.320 -0.036 0.000 0.220 106 A C 2.117 179.701 177.584 -0.001 0.000 1.206 106 A CA 2.213 54.287 52.037 0.062 0.000 0.647 106 A CB -0.901 18.154 19.000 0.092 0.000 0.828 106 A HN 0.341 nan 8.150 nan 0.000 0.455 107 I N -1.529 119.018 120.570 -0.037 0.000 2.163 107 I HA -0.303 3.846 4.170 -0.036 0.000 0.243 107 I C 2.740 178.806 176.117 -0.086 0.000 1.085 107 I CA 1.590 62.846 61.300 -0.073 0.000 1.347 107 I CB -0.586 37.377 38.000 -0.062 0.000 1.044 107 I HN 0.322 nan 8.210 nan 0.000 0.408 108 R N 0.927 121.347 120.500 -0.134 0.000 2.134 108 R HA -0.215 4.103 4.340 -0.036 0.000 0.248 108 R C 2.312 178.602 176.300 -0.017 0.000 1.143 108 R CA 1.843 57.796 56.100 -0.246 0.000 0.957 108 R CB -0.390 29.816 30.300 -0.157 0.000 0.867 108 R HN 0.434 nan 8.270 nan 0.000 0.441 109 R N -1.139 119.374 120.500 0.022 0.000 2.299 109 R HA 0.000 4.319 4.340 -0.036 0.000 0.197 109 R C 1.988 178.321 176.300 0.055 0.000 0.971 109 R CA 0.720 56.859 56.100 0.064 0.000 1.030 109 R CB 0.144 30.486 30.300 0.070 0.000 0.932 109 R HN 0.309 nan 8.270 nan 0.000 0.477 110 G N 0.320 109.129 108.800 0.015 0.000 2.608 110 G HA2 0.136 4.074 3.960 -0.036 0.000 0.210 110 G HA3 0.136 4.074 3.960 -0.036 0.000 0.210 110 G C 0.534 175.440 174.900 0.010 0.000 1.139 110 G CA -0.114 44.978 45.100 -0.013 0.000 0.812 110 G HN -0.012 nan 8.290 nan 0.000 0.529 111 L N 0.953 122.200 121.223 0.041 0.000 2.342 111 L HA 0.426 4.744 4.340 -0.036 0.000 0.271 111 L C -2.332 174.648 176.870 0.184 0.000 1.008 111 L CA -2.193 52.695 54.840 0.080 0.000 0.818 111 L CB 2.259 44.355 42.059 0.060 0.000 1.296 111 L HN -0.153 nan 8.230 nan 0.000 0.427 112 P HA -0.092 nan 4.420 nan 0.000 0.270 112 P C -0.719 176.643 177.300 0.103 0.000 1.216 112 P CA 0.005 63.150 63.100 0.076 0.000 0.788 112 P CB 0.444 32.158 31.700 0.024 0.000 0.883 113 D N 0.134 120.468 120.400 -0.110 0.000 2.943 113 D HA 0.377 4.996 4.640 -0.036 0.000 0.249 113 D C -0.066 176.195 176.300 -0.065 0.000 1.231 113 D CA -0.297 53.584 54.000 -0.199 0.000 0.979 113 D CB -0.716 39.710 40.800 -0.623 0.000 1.053 113 D HN 0.282 nan 8.370 nan 0.000 0.504 114 A N 1.455 124.273 122.820 -0.005 0.000 2.580 114 A HA 0.823 5.121 4.320 -0.036 0.000 0.275 114 A C -2.529 175.045 177.584 -0.017 0.000 1.321 114 A CA -1.260 50.765 52.037 -0.020 0.000 0.924 114 A CB 0.306 19.291 19.000 -0.025 0.000 1.512 114 A HN 0.233 nan 8.150 nan 0.000 0.492 115 P HA 0.288 nan 4.420 nan 0.000 0.281 115 P C 0.922 178.171 177.300 -0.085 0.000 1.249 115 P CA -0.570 62.493 63.100 -0.060 0.000 0.810 115 P CB 0.572 32.236 31.700 -0.060 0.000 1.008 116 L N 1.672 122.805 121.223 -0.150 0.000 1.976 116 L HA -0.291 4.027 4.340 -0.036 0.000 0.223 116 L C 2.109 178.894 176.870 -0.141 0.000 1.081 116 L CA 2.272 56.976 54.840 -0.228 0.000 0.784 116 L CB -1.136 40.677 42.059 -0.411 0.000 0.896 116 L HN 0.569 nan 8.230 nan 0.000 0.438 117 E N -0.145 119.980 120.200 -0.124 0.000 2.236 117 E HA -0.293 4.035 4.350 -0.036 0.000 0.205 117 E C 1.315 177.857 176.600 -0.097 0.000 1.028 117 E CA 1.923 58.274 56.400 -0.082 0.000 0.827 117 E CB -0.400 29.261 29.700 -0.065 0.000 0.735 117 E HN 0.605 nan 8.360 nan 0.000 0.470 118 D N 0.188 120.531 120.400 -0.095 0.000 2.348 118 D HA 0.129 4.747 4.640 -0.036 0.000 0.211 118 D C 0.276 176.509 176.300 -0.111 0.000 0.998 118 D CA 0.257 54.204 54.000 -0.088 0.000 0.873 118 D CB 0.211 40.974 40.800 -0.061 0.000 0.925 118 D HN 0.132 nan 8.370 nan 0.000 0.524 119 I N 0.396 120.894 120.570 -0.120 0.000 2.472 119 I HA 0.148 4.297 4.170 -0.036 0.000 0.290 119 I C 0.419 176.366 176.117 -0.284 0.000 1.016 119 I CA -0.089 61.144 61.300 -0.112 0.000 1.348 119 I CB 1.475 39.477 38.000 0.004 0.000 1.417 119 I HN -0.295 nan 8.210 nan 0.000 0.521 120 T N 4.269 118.711 114.554 -0.188 0.000 2.795 120 T HA 0.151 4.479 4.350 -0.036 0.000 0.282 120 T C 1.198 175.879 174.700 -0.031 0.000 0.980 120 T CA -0.393 61.609 62.100 -0.165 0.000 1.012 120 T CB 1.490 70.326 68.868 -0.053 0.000 0.936 120 T HN 0.780 nan 8.240 nan 0.000 0.457 121 T N 3.570 118.241 114.554 0.194 0.000 2.314 121 T HA -0.347 3.981 4.350 -0.036 0.000 0.215 121 T C 2.011 176.735 174.700 0.039 0.000 1.534 121 T CA 2.335 64.540 62.100 0.175 0.000 1.080 121 T CB -0.474 68.533 68.868 0.233 0.000 0.833 121 T HN 0.719 nan 8.240 nan 0.000 0.429 122 K N 1.110 121.531 120.400 0.036 0.000 2.052 122 K HA -0.255 4.044 4.320 -0.036 0.000 0.215 122 K C 2.247 178.841 176.600 -0.011 0.000 1.053 122 K CA 2.344 58.636 56.287 0.008 0.000 0.934 122 K CB -0.294 32.211 32.500 0.010 0.000 0.717 122 K HN 0.539 nan 8.250 nan 0.000 0.450 123 E N 0.103 120.292 120.200 -0.017 0.000 2.130 123 E HA -0.219 4.110 4.350 -0.036 0.000 0.196 123 E C 2.122 178.697 176.600 -0.042 0.000 0.998 123 E CA 1.658 58.042 56.400 -0.026 0.000 0.806 123 E CB -0.181 29.502 29.700 -0.028 0.000 0.738 123 E HN 0.432 nan 8.360 nan 0.000 0.459 124 I N 0.765 121.303 120.570 -0.054 0.000 2.133 124 I HA -0.249 3.899 4.170 -0.036 0.000 0.238 124 I C 2.578 178.645 176.117 -0.083 0.000 1.074 124 I CA 0.948 62.196 61.300 -0.086 0.000 1.342 124 I CB -0.341 37.596 38.000 -0.105 0.000 1.053 124 I HN 0.084 nan 8.210 nan 0.000 0.404 125 A N 0.968 123.752 122.820 -0.061 0.000 1.940 125 A HA -0.067 4.232 4.320 -0.036 0.000 0.219 125 A C 1.758 179.315 177.584 -0.046 0.000 1.176 125 A CA 1.180 53.184 52.037 -0.054 0.000 0.631 125 A CB -0.983 17.996 19.000 -0.035 0.000 0.814 125 A HN 0.432 nan 8.150 nan 0.000 0.446 129 N N 0.653 119.350 118.700 -0.005 0.000 2.192 129 N HA -0.151 4.567 4.740 -0.036 0.000 0.188 129 N C 1.459 177.016 175.510 0.080 0.000 1.013 129 N CA 1.665 54.734 53.050 0.032 0.000 0.863 129 N CB -0.177 38.320 38.487 0.016 0.000 0.990 129 N HN 0.579 nan 8.380 nan 0.000 0.430 130 G N 0.385 109.242 108.800 0.096 0.000 2.469 130 G HA2 -0.260 3.678 3.960 -0.036 0.000 0.219 130 G HA3 -0.260 3.678 3.960 -0.036 0.000 0.219 130 G C 1.139 176.214 174.900 0.292 0.000 1.150 130 G CA 0.668 45.872 45.100 0.173 0.000 0.763 130 G HN 0.306 nan 8.290 nan 0.000 0.561 131 Y N 0.432 120.727 120.300 -0.008 0.000 2.373 131 Y HA 0.178 4.706 4.550 -0.037 0.000 0.293 131 Y C 2.646 178.541 175.900 -0.009 0.000 1.129 131 Y CA -0.345 57.750 58.100 -0.009 0.000 1.226 131 Y CB -0.225 38.227 38.460 -0.014 0.000 1.000 131 Y HN 0.172 nan 8.280 nan 0.000 0.549 132 I N -0.501 120.155 120.570 0.143 0.000 2.193 132 I HA -0.252 3.896 4.170 -0.036 0.000 0.240 132 I C 1.990 178.132 176.117 0.040 0.000 1.084 132 I CA 1.375 62.716 61.300 0.068 0.000 1.365 132 I CB -0.336 37.694 38.000 0.051 0.000 1.064 132 I HN -0.001 nan 8.210 nan 0.000 0.410 133 D N 1.078 121.505 120.400 0.045 0.000 2.149 133 D HA -0.191 4.428 4.640 -0.036 0.000 0.198 133 D C 1.904 178.211 176.300 0.012 0.000 0.990 133 D CA 1.279 55.295 54.000 0.027 0.000 0.839 133 D CB -0.247 40.572 40.800 0.031 0.000 0.948 133 D HN 0.497 nan 8.370 nan 0.000 0.460 134 E N -0.389 119.811 120.200 0.001 0.000 2.478 134 E HA 0.136 4.465 4.350 -0.036 0.000 0.198 134 E C 1.272 177.852 176.600 -0.035 0.000 1.046 134 E CA 0.498 56.880 56.400 -0.031 0.000 0.870 134 E CB 0.150 29.806 29.700 -0.072 0.000 0.818 134 E HN 0.286 nan 8.360 nan 0.000 0.527 135 G N 1.956 110.745 108.800 -0.019 0.000 2.141 135 G HA2 -0.294 3.644 3.960 -0.036 0.000 0.231 135 G HA3 -0.294 3.644 3.960 -0.036 0.000 0.231 135 G C 0.327 175.214 174.900 -0.022 0.000 0.984 135 G CA -0.022 45.069 45.100 -0.014 0.000 0.660 135 G HN 0.183 nan 8.290 nan 0.000 0.525 136 K N 0.680 121.058 120.400 -0.036 0.000 3.127 136 K HA 0.635 4.934 4.320 -0.036 0.000 0.236 136 K C 1.983 178.589 176.600 0.009 0.000 1.271 136 K CA 0.215 56.476 56.287 -0.044 0.000 1.224 136 K CB 0.221 32.641 32.500 -0.133 0.000 1.482 136 K HN 0.414 nan 8.250 nan 0.000 0.435 137 A N 1.553 124.383 122.820 0.016 0.000 1.862 137 A HA -0.319 3.980 4.320 -0.036 0.000 0.217 137 A C 2.312 179.915 177.584 0.030 0.000 1.251 137 A CA 2.472 54.525 52.037 0.028 0.000 0.673 137 A CB -1.046 17.963 19.000 0.015 0.000 0.843 137 A HN 0.537 nan 8.150 nan 0.000 0.458 138 A N -1.379 121.449 122.820 0.015 0.000 1.923 138 A HA -0.293 4.005 4.320 -0.036 0.000 0.222 138 A C 2.482 180.078 177.584 0.021 0.000 1.258 138 A CA 2.999 55.042 52.037 0.010 0.000 0.670 138 A CB -1.424 17.576 19.000 0.001 0.000 0.834 138 A HN 0.611 nan 8.150 nan 0.000 0.470 139 S N -1.007 114.716 115.700 0.038 0.000 2.359 139 S HA -0.142 4.307 4.470 -0.036 0.000 0.223 139 S C 2.319 176.974 174.600 0.092 0.000 1.039 139 S CA 1.833 60.075 58.200 0.071 0.000 1.042 139 S CB -0.691 62.573 63.200 0.107 0.000 0.915 139 S HN 1.053 nan 8.310 nan 0.000 0.439 140 A N 1.451 124.348 122.820 0.129 0.000 1.909 140 A HA -0.321 3.978 4.320 -0.036 0.000 0.221 140 A C 2.049 179.639 177.584 0.009 0.000 1.223 140 A CA 2.270 54.355 52.037 0.081 0.000 0.658 140 A CB -0.827 18.214 19.000 0.069 0.000 0.831 140 A HN 0.516 nan 8.150 nan 0.000 0.462 141 K N -1.276 119.127 120.400 0.005 0.000 2.001 141 K HA -0.191 4.108 4.320 -0.036 0.000 0.214 141 K C 1.833 178.409 176.600 -0.040 0.000 1.050 141 K CA 1.915 58.191 56.287 -0.019 0.000 0.934 141 K CB -0.427 32.063 32.500 -0.016 0.000 0.718 141 K HN 0.398 nan 8.250 nan 0.000 0.443 142 L N 0.726 121.924 121.223 -0.042 0.000 2.217 142 L HA -0.096 4.222 4.340 -0.036 0.000 0.211 142 L C 2.071 178.886 176.870 -0.093 0.000 1.107 142 L CA 1.103 55.892 54.840 -0.085 0.000 0.783 142 L CB -0.330 41.666 42.059 -0.105 0.000 0.919 142 L HN 0.186 nan 8.230 nan 0.000 0.442 143 I N -0.748 119.788 120.570 -0.058 0.000 2.113 143 I HA -0.312 3.837 4.170 -0.036 0.000 0.238 143 I C 2.769 178.828 176.117 -0.096 0.000 1.070 143 I CA 1.216 62.472 61.300 -0.074 0.000 1.332 143 I CB -0.288 37.664 38.000 -0.081 0.000 1.044 143 I HN 0.224 nan 8.210 nan 0.000 0.402 144 R N 0.895 121.338 120.500 -0.095 0.000 2.148 144 R HA -0.289 4.029 4.340 -0.036 0.000 0.230 144 R C 2.514 178.757 176.300 -0.095 0.000 1.120 144 R CA 2.684 58.721 56.100 -0.105 0.000 0.902 144 R CB -0.823 29.426 30.300 -0.084 0.000 0.839 144 R HN 0.285 nan 8.270 nan 0.000 0.431 145 S N -1.177 114.478 115.700 -0.075 0.000 2.393 145 S HA -0.248 4.201 4.470 -0.036 0.000 0.234 145 S C 1.962 176.531 174.600 -0.052 0.000 1.064 145 S CA 2.293 60.458 58.200 -0.060 0.000 1.088 145 S CB -0.710 62.456 63.200 -0.056 0.000 0.939 145 S HN 0.654 nan 8.310 nan 0.000 0.448 146 T N 1.640 116.149 114.554 -0.075 0.000 2.770 146 T HA 0.053 4.381 4.350 -0.036 0.000 0.263 146 T C 1.681 176.368 174.700 -0.023 0.000 1.039 146 T CA 1.147 63.230 62.100 -0.028 0.000 1.142 146 T CB -0.552 68.274 68.868 -0.070 0.000 0.868 146 T HN 0.363 nan 8.240 nan 0.000 0.435 147 L N 1.441 122.623 121.223 -0.069 0.000 2.054 147 L HA -0.209 4.109 4.340 -0.036 0.000 0.220 147 L C 2.558 179.368 176.870 -0.099 0.000 1.081 147 L CA 2.464 57.245 54.840 -0.098 0.000 0.780 147 L CB -1.082 40.870 42.059 -0.178 0.000 0.893 147 L HN 0.261 nan 8.230 nan 0.000 0.438 148 S N -1.113 114.515 115.700 -0.120 0.000 2.368 148 S HA -0.308 4.140 4.470 -0.036 0.000 0.226 148 S C 1.907 176.535 174.600 0.045 0.000 1.044 148 S CA 1.862 60.008 58.200 -0.089 0.000 1.062 148 S CB -0.680 62.486 63.200 -0.056 0.000 0.931 148 S HN 0.759 nan 8.310 nan 0.000 0.440 149 D N 0.774 121.214 120.400 0.067 0.000 2.097 149 D HA -0.025 4.594 4.640 -0.036 0.000 0.195 149 D C 2.122 178.511 176.300 0.148 0.000 0.989 149 D CA 1.740 55.828 54.000 0.147 0.000 0.827 149 D CB -0.745 40.200 40.800 0.240 0.000 0.966 149 D HN 0.453 nan 8.370 nan 0.000 0.456 150 A N -0.581 122.195 122.820 -0.074 0.000 1.948 150 A HA -0.157 4.142 4.320 -0.036 0.000 0.220 150 A C 2.200 179.949 177.584 0.275 0.000 1.177 150 A CA 1.317 53.184 52.037 -0.284 0.000 0.636 150 A CB -1.157 17.461 19.000 -0.637 0.000 0.815 150 A HN 0.314 nan 8.150 nan 0.000 0.449 151 F N -0.252 119.674 119.950 -0.040 0.000 2.046 151 F HA -0.155 4.349 4.527 -0.037 0.000 0.297 151 F C 2.422 178.210 175.800 -0.020 0.000 1.123 151 F CA 1.749 59.700 58.000 -0.082 0.000 1.199 151 F CB -0.862 38.092 39.000 -0.077 0.000 0.972 151 F HN 0.122 nan 8.300 nan 0.000 0.474 152 R N 0.350 120.997 120.500 0.244 0.000 2.168 152 R HA -0.256 4.062 4.340 -0.036 0.000 0.242 152 R C 2.080 178.483 176.300 0.171 0.000 1.123 152 R CA 2.376 58.577 56.100 0.169 0.000 0.928 152 R CB -0.833 29.563 30.300 0.161 0.000 0.873 152 R HN 0.363 nan 8.270 nan 0.000 0.434 153 E N -0.372 119.995 120.200 0.278 0.000 2.268 153 E HA -0.123 4.206 4.350 -0.036 0.000 0.195 153 E C 1.985 178.844 176.600 0.432 0.000 0.995 153 E CA 0.701 57.318 56.400 0.362 0.000 0.836 153 E CB -0.047 29.916 29.700 0.438 0.000 0.763 153 E HN 0.445 nan 8.360 nan 0.000 0.491 154 A N 1.355 124.305 122.820 0.217 0.000 1.883 154 A HA -0.193 4.105 4.320 -0.036 0.000 0.217 154 A C 2.102 179.525 177.584 -0.269 0.000 1.186 154 A CA 1.195 52.796 52.037 -0.727 0.000 0.624 154 A CB -0.498 17.677 19.000 -1.375 0.000 0.822 154 A HN 0.167 nan 8.150 nan 0.000 0.444 155 I N -0.341 120.153 120.570 -0.127 0.000 3.001 155 I HA -0.139 4.009 4.170 -0.036 0.000 0.268 155 I C 2.647 178.767 176.117 0.004 0.000 1.267 155 I CA 0.591 61.853 61.300 -0.064 0.000 1.472 155 I CB -0.033 37.953 38.000 -0.023 0.000 1.089 155 I HN 0.354 nan 8.210 nan 0.000 0.468 156 A N 0.133 122.996 122.820 0.073 0.000 1.972 156 A HA -0.147 4.152 4.320 -0.036 0.000 0.219 156 A C 1.998 179.644 177.584 0.102 0.000 1.169 156 A CA 1.436 53.536 52.037 0.106 0.000 0.635 156 A CB -0.196 18.904 19.000 0.167 0.000 0.810 156 A HN 0.371 nan 8.150 nan 0.000 0.446 157 E N -1.241 119.045 120.200 0.144 0.000 2.501 157 E HA 0.244 4.572 4.350 -0.036 0.000 0.200 157 E C 0.749 177.297 176.600 -0.086 0.000 1.016 157 E CA 0.382 56.860 56.400 0.130 0.000 0.921 157 E CB 0.033 29.963 29.700 0.384 0.000 1.034 157 E HN 0.688 nan 8.360 nan 0.000 0.468 158 G N 2.327 111.071 108.800 -0.094 0.000 2.323 158 G HA2 -0.286 3.652 3.960 -0.036 0.000 0.292 158 G HA3 -0.286 3.652 3.960 -0.036 0.000 0.292 158 G C 0.511 175.213 174.900 -0.329 0.000 1.040 158 G CA 0.426 45.414 45.100 -0.186 0.000 0.942 158 G HN 0.454 nan 8.290 nan 0.000 0.506 159 H N -0.862 118.098 119.070 -0.184 0.000 2.563 159 H HA 0.231 4.766 4.556 -0.036 0.000 0.264 159 H C 1.606 176.805 175.328 -0.215 0.000 0.957 159 H CA 1.262 57.187 56.048 -0.204 0.000 1.173 159 H CB 0.589 30.169 29.762 -0.303 0.000 1.420 159 H HN 0.745 nan 8.280 nan 0.000 0.551 160 I N -2.337 118.165 120.570 -0.115 0.000 3.493 160 I HA 0.245 4.393 4.170 -0.036 0.000 0.315 160 I C 0.432 176.511 176.117 -0.064 0.000 1.202 160 I CA -0.798 60.441 61.300 -0.102 0.000 0.943 160 I CB 1.695 39.606 38.000 -0.149 0.000 1.349 160 I HN -0.227 nan 8.210 nan 0.000 0.480 161 T N -0.308 114.230 114.554 -0.026 0.000 3.019 161 T HA 0.224 4.552 4.350 -0.036 0.000 0.247 161 T C 0.480 175.189 174.700 0.017 0.000 0.992 161 T CA 0.803 62.900 62.100 -0.005 0.000 1.036 161 T CB -0.023 68.847 68.868 0.004 0.000 1.063 161 T HN 0.897 nan 8.240 nan 0.000 0.476 162 T N 1.848 116.432 114.554 0.051 0.000 3.071 162 T HA 0.426 4.754 4.350 -0.036 0.000 0.311 162 T C -1.220 173.570 174.700 0.150 0.000 1.042 162 T CA -0.911 61.230 62.100 0.069 0.000 1.028 162 T CB 1.722 70.632 68.868 0.071 0.000 1.068 162 T HN 0.031 nan 8.240 nan 0.000 0.451 163 N N 1.857 120.621 118.700 0.106 0.000 2.399 163 N HA 0.025 4.743 4.740 -0.036 0.000 0.259 163 N C 0.943 176.493 175.510 0.067 0.000 1.160 163 N CA 0.052 53.199 53.050 0.162 0.000 0.946 163 N CB 0.160 38.699 38.487 0.087 0.000 1.156 163 N HN 0.688 nan 8.380 nan 0.000 0.489 164 H N 2.660 121.739 119.070 0.015 0.000 2.457 164 H HA -0.061 4.473 4.556 -0.036 0.000 0.294 164 H C 1.411 176.645 175.328 -0.156 0.000 1.064 164 H CA 1.117 57.126 56.048 -0.065 0.000 1.330 164 H CB 0.756 30.498 29.762 -0.034 0.000 1.395 164 H HN 0.378 nan 8.280 nan 0.000 0.541 165 V N 1.094 120.901 119.914 -0.179 0.000 2.287 165 V HA -0.288 3.811 4.120 -0.036 0.000 0.248 165 V C 2.906 178.924 176.094 -0.127 0.000 1.053 165 V CA 1.549 63.724 62.300 -0.208 0.000 1.027 165 V CB -1.192 30.455 31.823 -0.293 0.000 0.646 165 V HN 0.455 nan 8.190 nan 0.000 0.447 166 A N 0.301 123.059 122.820 -0.103 0.000 2.054 166 A HA -0.246 4.053 4.320 -0.036 0.000 0.223 166 A C 2.307 179.849 177.584 -0.069 0.000 1.169 166 A CA 2.378 54.373 52.037 -0.071 0.000 0.655 166 A CB -0.756 18.213 19.000 -0.052 0.000 0.812 166 A HN 0.707 nan 8.150 nan 0.000 0.462 167 A N -0.726 122.043 122.820 -0.085 0.000 2.119 167 A HA 0.245 4.543 4.320 -0.036 0.000 0.217 167 A C 1.494 179.043 177.584 -0.058 0.000 1.153 167 A CA 1.404 53.397 52.037 -0.075 0.000 0.692 167 A CB -0.866 18.075 19.000 -0.097 0.000 0.799 167 A HN 0.695 nan 8.150 nan 0.000 0.458 168 T N -2.547 111.970 114.554 -0.062 0.000 2.927 168 T HA 0.563 4.892 4.350 -0.036 0.000 0.281 168 T C -0.147 174.525 174.700 -0.046 0.000 0.998 168 T CA -0.839 61.230 62.100 -0.051 0.000 1.019 168 T CB 1.526 70.358 68.868 -0.060 0.000 1.061 168 T HN 0.264 nan 8.240 nan 0.000 0.518 169 R N 0.459 120.937 120.500 -0.036 0.000 2.346 169 R HA 0.597 4.915 4.340 -0.036 0.000 0.311 169 R C -0.159 176.125 176.300 -0.027 0.000 0.983 169 R CA -0.688 55.395 56.100 -0.028 0.000 0.880 169 R CB 0.959 31.247 30.300 -0.021 0.000 1.100 169 R HN 0.926 nan 8.270 nan 0.000 0.453 170 A N 3.241 126.045 122.820 -0.025 0.000 2.492 170 A HA 0.398 4.696 4.320 -0.036 0.000 0.254 170 A C 0.194 177.770 177.584 -0.013 0.000 1.091 170 A CA -0.127 51.897 52.037 -0.022 0.000 0.768 170 A CB 0.381 19.368 19.000 -0.021 0.000 1.028 170 A HN 0.868 nan 8.150 nan 0.000 0.498 171 A N 2.358 125.173 122.820 -0.008 0.000 2.406 171 A HA 0.575 4.874 4.320 -0.036 0.000 0.243 171 A C 0.735 178.318 177.584 -0.002 0.000 1.082 171 A CA 0.429 52.465 52.037 -0.002 0.000 0.786 171 A CB -0.044 18.959 19.000 0.006 0.000 1.029 171 A HN 1.614 nan 8.150 nan 0.000 0.495 172 K N 0.102 120.501 120.400 -0.001 0.000 2.182 172 K HA 0.713 5.012 4.320 -0.036 0.000 0.262 172 K C -0.160 176.441 176.600 0.001 0.000 0.957 172 K CA 0.160 56.447 56.287 -0.000 0.000 0.842 172 K CB 1.052 33.551 32.500 -0.001 0.000 1.099 172 K HN 1.954 nan 8.250 nan 0.000 0.438 173 S N 1.919 117.619 115.700 0.001 0.000 2.566 173 S HA 0.492 4.940 4.470 -0.036 0.000 0.324 173 S C -0.184 174.417 174.600 0.002 0.000 1.081 173 S CA -0.534 57.667 58.200 0.002 0.000 1.105 173 S CB 0.103 63.304 63.200 0.001 0.000 0.981 173 S HN 0.649 nan 8.310 nan 0.000 0.464 174 E N 1.877 122.078 120.200 0.003 0.000 2.290 174 E HA 0.246 4.574 4.350 -0.036 0.000 0.277 174 E C -0.437 176.165 176.600 0.003 0.000 1.035 174 E CA -0.328 56.074 56.400 0.002 0.000 0.873 174 E CB 1.064 30.765 29.700 0.003 0.000 1.029 174 E HN 0.470 nan 8.360 nan 0.000 0.419 175 V N 5.658 125.573 119.914 0.003 0.000 2.585 175 V HA -0.079 4.020 4.120 -0.036 0.000 0.296 175 V C 1.645 177.743 176.094 0.007 0.000 1.035 175 V CA 0.523 62.825 62.300 0.004 0.000 1.084 175 V CB 0.540 32.365 31.823 0.004 0.000 0.953 175 V HN 0.700 nan 8.190 nan 0.000 0.483 176 R N 4.498 125.004 120.500 0.011 0.000 2.175 176 R HA 0.093 4.411 4.340 -0.036 0.000 0.202 176 R C 1.160 177.473 176.300 0.022 0.000 1.018 176 R CA -0.389 55.721 56.100 0.018 0.000 1.029 176 R CB -0.123 30.191 30.300 0.023 0.000 0.959 176 R HN 0.551 nan 8.270 nan 0.000 0.480 177 R N 2.650 123.161 120.500 0.018 0.000 2.486 177 R HA -0.023 4.296 4.340 -0.036 0.000 0.304 177 R C -0.725 175.576 176.300 0.002 0.000 0.913 177 R CA 0.362 56.471 56.100 0.014 0.000 1.124 177 R CB 0.355 30.662 30.300 0.013 0.000 0.891 177 R HN 0.075 nan 8.270 nan 0.000 0.410 178 S N 3.452 119.144 115.700 -0.014 0.000 2.652 178 S HA 0.391 4.840 4.470 -0.036 0.000 0.270 178 S C -0.067 174.489 174.600 -0.074 0.000 1.243 178 S CA -0.898 57.280 58.200 -0.036 0.000 0.999 178 S CB 0.913 64.096 63.200 -0.028 0.000 0.973 178 S HN 0.507 nan 8.310 nan 0.000 0.544 179 R N 0.368 120.829 120.500 -0.065 0.000 2.583 179 R HA 0.447 4.766 4.340 -0.036 0.000 0.268 179 R C -0.645 175.592 176.300 -0.105 0.000 1.101 179 R CA -0.665 55.396 56.100 -0.066 0.000 1.180 179 R CB 0.048 30.323 30.300 -0.041 0.000 1.128 179 R HN 0.417 nan 8.270 nan 0.000 0.568 180 L N 0.036 121.214 121.223 -0.075 0.000 2.341 180 L HA 0.321 4.639 4.340 -0.036 0.000 0.278 180 L C -0.021 176.833 176.870 -0.026 0.000 1.005 180 L CA -0.108 54.694 54.840 -0.063 0.000 0.818 180 L CB 1.838 43.882 42.059 -0.025 0.000 1.259 180 L HN 0.799 nan 8.230 nan 0.000 0.418 181 T N 1.992 116.544 114.554 -0.004 0.000 2.927 181 T HA 0.625 4.954 4.350 -0.036 0.000 0.281 181 T C 1.276 175.996 174.700 0.033 0.000 0.998 181 T CA -0.053 62.051 62.100 0.007 0.000 1.019 181 T CB 1.511 70.389 68.868 0.016 0.000 1.061 181 T HN 0.825 nan 8.240 nan 0.000 0.518 182 A N 1.811 124.634 122.820 0.005 0.000 1.903 182 A HA -0.165 4.134 4.320 -0.036 0.000 0.219 182 A C 2.019 179.654 177.584 0.085 0.000 1.191 182 A CA 2.284 54.325 52.037 0.006 0.000 0.638 182 A CB -1.239 17.740 19.000 -0.036 0.000 0.823 182 A HN 0.986 nan 8.150 nan 0.000 0.451 183 D N -0.025 120.417 120.400 0.071 0.000 2.106 183 D HA -0.209 4.409 4.640 -0.036 0.000 0.191 183 D C 1.900 178.268 176.300 0.113 0.000 0.997 183 D CA 1.822 55.872 54.000 0.084 0.000 0.834 183 D CB -0.555 40.285 40.800 0.067 0.000 0.956 183 D HN 0.773 nan 8.370 nan 0.000 0.448 184 E N 0.283 120.552 120.200 0.116 0.000 2.051 184 E HA -0.221 4.107 4.350 -0.036 0.000 0.192 184 E C 2.288 178.966 176.600 0.130 0.000 0.991 184 E CA 0.795 57.268 56.400 0.123 0.000 0.799 184 E CB -0.673 29.097 29.700 0.116 0.000 0.748 184 E HN 0.398 nan 8.360 nan 0.000 0.449 185 Y N 2.519 122.840 120.300 0.034 0.000 2.069 185 Y HA -0.285 4.243 4.550 -0.037 0.000 0.278 185 Y C 2.304 178.245 175.900 0.068 0.000 1.175 185 Y CA 1.504 59.629 58.100 0.040 0.000 1.134 185 Y CB -0.409 38.053 38.460 0.003 0.000 0.965 185 Y HN 0.026 nan 8.280 nan 0.000 0.498 186 L N 1.057 122.462 121.223 0.303 0.000 1.990 186 L HA -0.282 4.037 4.340 -0.036 0.000 0.213 186 L C 2.314 179.217 176.870 0.055 0.000 1.072 186 L CA 2.538 57.505 54.840 0.212 0.000 0.755 186 L CB -1.166 41.022 42.059 0.214 0.000 0.889 186 L HN 0.367 nan 8.230 nan 0.000 0.432 187 K N -0.451 119.974 120.400 0.042 0.000 2.152 187 K HA -0.159 4.139 4.320 -0.036 0.000 0.206 187 K C 2.058 178.620 176.600 -0.063 0.000 1.048 187 K CA 1.522 57.809 56.287 0.000 0.000 0.933 187 K CB -0.060 32.458 32.500 0.029 0.000 0.721 187 K HN 0.398 nan 8.250 nan 0.000 0.447 188 I N -0.768 119.737 120.570 -0.109 0.000 2.277 188 I HA -0.242 3.907 4.170 -0.036 0.000 0.243 188 I C 2.005 177.990 176.117 -0.220 0.000 1.094 188 I CA 0.910 62.090 61.300 -0.200 0.000 1.393 188 I CB -0.390 37.440 38.000 -0.284 0.000 1.078 188 I HN 0.224 nan 8.210 nan 0.000 0.417 189 Y N 1.836 121.875 120.300 -0.435 0.000 2.181 189 Y HA -0.397 4.131 4.550 -0.036 0.000 0.284 189 Y C 2.729 178.504 175.900 -0.209 0.000 1.179 189 Y CA 1.877 59.748 58.100 -0.382 0.000 1.179 189 Y CB -0.108 38.079 38.460 -0.455 0.000 0.973 189 Y HN 0.215 nan 8.280 nan 0.000 0.519 190 Q N -0.092 119.551 119.800 -0.262 0.000 2.046 190 Q HA -0.168 4.150 4.340 -0.036 0.000 0.200 190 Q C 2.423 178.280 176.000 -0.238 0.000 0.975 190 Q CA 1.375 57.004 55.803 -0.290 0.000 0.836 190 Q CB -0.314 28.332 28.738 -0.153 0.000 0.896 190 Q HN 0.608 nan 8.270 nan 0.000 0.428 191 A N 0.282 122.992 122.820 -0.184 0.000 2.067 191 A HA 0.002 4.301 4.320 -0.036 0.000 0.219 191 A C 2.022 179.504 177.584 -0.170 0.000 1.158 191 A CA 1.172 53.114 52.037 -0.158 0.000 0.661 191 A CB -0.528 18.388 19.000 -0.141 0.000 0.801 191 A HN 0.459 nan 8.150 nan 0.000 0.452 192 A N -0.150 122.551 122.820 -0.199 0.000 2.248 192 A HA -0.029 4.270 4.320 -0.036 0.000 0.210 192 A C 1.719 179.199 177.584 -0.172 0.000 1.174 192 A CA 1.374 53.308 52.037 -0.172 0.000 0.750 192 A CB -0.496 18.421 19.000 -0.139 0.000 0.780 192 A HN 0.731 nan 8.150 nan 0.000 0.478 193 E N 0.809 120.894 120.200 -0.191 0.000 2.051 193 E HA -0.179 4.150 4.350 -0.036 0.000 0.192 193 E C 1.921 178.447 176.600 -0.124 0.000 0.991 193 E CA 1.655 57.953 56.400 -0.170 0.000 0.799 193 E CB -0.152 29.447 29.700 -0.168 0.000 0.748 193 E HN 0.649 nan 8.360 nan 0.000 0.449 194 S N -0.171 115.464 115.700 -0.109 0.000 2.515 194 S HA 0.028 4.476 4.470 -0.036 0.000 0.231 194 S C 0.813 175.366 174.600 -0.078 0.000 0.987 194 S CA 0.142 58.292 58.200 -0.083 0.000 0.936 194 S CB 0.123 63.279 63.200 -0.074 0.000 0.766 194 S HN 0.044 nan 8.310 nan 0.000 0.528 195 S N 3.217 118.857 115.700 -0.100 0.000 2.610 195 S HA 0.484 4.932 4.470 -0.036 0.000 0.273 195 S C -2.502 171.980 174.600 -0.197 0.000 1.274 195 S CA -1.201 56.938 58.200 -0.103 0.000 1.023 195 S CB 0.559 63.704 63.200 -0.092 0.000 0.962 195 S HN 0.154 nan 8.310 nan 0.000 0.523 196 P HA 0.096 nan 4.420 nan 0.000 0.267 196 P C 0.385 177.350 177.300 -0.557 0.000 1.201 196 P CA -0.243 62.594 63.100 -0.438 0.000 0.775 196 P CB 0.156 31.474 31.700 -0.637 0.000 0.854 197 C N 0.626 119.721 119.300 -0.341 0.000 2.411 197 C HA -0.125 4.314 4.460 -0.036 0.000 0.279 197 C C 2.446 177.381 174.990 -0.091 0.000 1.288 197 C CA 0.242 59.161 59.018 -0.165 0.000 1.764 197 C CB -1.812 25.910 27.740 -0.031 0.000 1.974 197 C HN 0.726 nan 8.230 nan 0.000 0.498 198 W N 1.217 122.562 121.300 0.076 0.000 2.425 198 W HA -0.005 4.636 4.660 -0.031 0.000 0.277 198 W C 1.518 178.111 176.519 0.123 0.000 1.231 198 W CA 0.056 57.456 57.345 0.092 0.000 1.248 198 W CB -1.240 28.260 29.460 0.068 0.000 1.117 198 W HN 0.199 nan 8.180 nan 0.000 0.568 199 L N 1.966 123.204 121.223 0.024 0.000 1.963 199 L HA -0.274 4.045 4.340 -0.036 0.000 0.220 199 L C 2.953 179.992 176.870 0.281 0.000 1.076 199 L CA 2.492 57.462 54.840 0.216 0.000 0.772 199 L CB -1.786 40.188 42.059 -0.142 0.000 0.892 199 L HN -0.075 nan 8.230 nan 0.000 0.435 200 R N -0.492 120.108 120.500 0.168 0.000 2.143 200 R HA -0.225 4.093 4.340 -0.036 0.000 0.239 200 R C 2.276 178.720 176.300 0.240 0.000 1.126 200 R CA 1.955 58.207 56.100 0.253 0.000 0.927 200 R CB -0.992 29.492 30.300 0.307 0.000 0.860 200 R HN 0.318 nan 8.270 nan 0.000 0.433 201 L N 0.808 122.181 121.223 0.250 0.000 2.013 201 L HA -0.156 4.162 4.340 -0.036 0.000 0.212 201 L C 1.771 178.787 176.870 0.243 0.000 1.073 201 L CA 0.998 55.977 54.840 0.232 0.000 0.753 201 L CB -0.969 41.243 42.059 0.255 0.000 0.890 201 L HN 0.243 nan 8.230 nan 0.000 0.432 205 L N 2.533 123.827 121.223 0.119 0.000 2.010 205 L HA -0.217 4.102 4.340 -0.036 0.000 0.219 205 L C 2.358 179.300 176.870 0.120 0.000 1.077 205 L CA 2.801 57.708 54.840 0.111 0.000 0.773 205 L CB -0.904 41.225 42.059 0.117 0.000 0.892 205 L HN 0.358 nan 8.230 nan 0.000 0.436 206 A N -1.552 121.368 122.820 0.167 0.000 1.908 206 A HA -0.184 4.114 4.320 -0.036 0.000 0.218 206 A C 2.222 179.870 177.584 0.107 0.000 1.181 206 A CA 2.333 54.484 52.037 0.190 0.000 0.627 206 A CB -1.037 18.142 19.000 0.298 0.000 0.818 206 A HN 0.363 nan 8.150 nan 0.000 0.445 207 V N -1.138 118.806 119.914 0.049 0.000 2.379 207 V HA -0.154 3.944 4.120 -0.036 0.000 0.245 207 V C 2.383 178.527 176.094 0.083 0.000 1.044 207 V CA 1.663 63.947 62.300 -0.025 0.000 1.036 207 V CB -0.865 30.843 31.823 -0.192 0.000 0.664 207 V HN 0.351 nan 8.190 nan 0.000 0.453 208 V N 1.192 121.174 119.914 0.113 0.000 2.453 208 V HA -0.162 3.936 4.120 -0.036 0.000 0.247 208 V C 2.407 178.656 176.094 0.258 0.000 1.048 208 V CA 2.642 65.083 62.300 0.234 0.000 1.049 208 V CB -0.155 31.756 31.823 0.147 0.000 0.672 208 V HN 0.806 nan 8.190 nan 0.000 0.457 209 T N -2.716 111.923 114.554 0.141 0.000 3.044 209 T HA 0.265 4.594 4.350 -0.036 0.000 0.250 209 T C 1.517 176.242 174.700 0.040 0.000 1.081 209 T CA 0.586 62.723 62.100 0.061 0.000 1.040 209 T CB 0.308 69.197 68.868 0.036 0.000 0.962 209 T HN 1.019 nan 8.240 nan 0.000 0.506 210 G N 2.096 110.957 108.800 0.102 0.000 2.321 210 G HA2 -0.227 3.712 3.960 -0.036 0.000 0.287 210 G HA3 -0.227 3.712 3.960 -0.036 0.000 0.287 210 G C -0.140 174.774 174.900 0.023 0.000 1.018 210 G CA 0.016 45.160 45.100 0.072 0.000 0.855 210 G HN 0.526 nan 8.290 nan 0.000 0.507 211 Q N -0.574 119.247 119.800 0.035 0.000 2.204 211 Q HA 0.419 4.738 4.340 -0.036 0.000 0.254 211 Q C 0.908 176.923 176.000 0.025 0.000 0.981 211 Q CA -0.745 55.068 55.803 0.016 0.000 0.897 211 Q CB 0.870 29.610 28.738 0.003 0.000 1.273 211 Q HN 0.612 nan 8.270 nan 0.000 0.464 212 R N 0.436 120.942 120.500 0.010 0.000 2.489 212 R HA 0.006 4.325 4.340 -0.036 0.000 0.287 212 R C 1.439 177.712 176.300 -0.045 0.000 1.053 212 R CA -0.066 56.041 56.100 0.012 0.000 1.036 212 R CB 0.012 30.322 30.300 0.017 0.000 0.966 212 R HN 0.533 nan 8.270 nan 0.000 0.432 213 V N 3.921 123.766 119.914 -0.115 0.000 2.250 213 V HA -0.258 3.840 4.120 -0.036 0.000 0.253 213 V C 2.012 177.985 176.094 -0.202 0.000 1.065 213 V CA 2.655 64.773 62.300 -0.304 0.000 1.039 213 V CB -1.077 30.329 31.823 -0.696 0.000 0.647 213 V HN 1.001 nan 8.190 nan 0.000 0.446 214 G N 0.161 108.875 108.800 -0.143 0.000 2.503 214 G HA2 -0.328 3.611 3.960 -0.036 0.000 0.221 214 G HA3 -0.328 3.611 3.960 -0.036 0.000 0.221 214 G C 1.227 176.073 174.900 -0.091 0.000 1.131 214 G CA 1.224 46.260 45.100 -0.107 0.000 0.756 214 G HN 0.727 nan 8.290 nan 0.000 0.572 215 D N 0.371 120.727 120.400 -0.074 0.000 2.240 215 D HA 0.019 4.638 4.640 -0.036 0.000 0.206 215 D C 2.619 178.873 176.300 -0.076 0.000 0.963 215 D CA 0.067 54.028 54.000 -0.064 0.000 0.863 215 D CB -0.346 40.427 40.800 -0.045 0.000 0.973 215 D HN 0.347 nan 8.370 nan 0.000 0.501 216 L N 0.600 121.774 121.223 -0.082 0.000 2.042 216 L HA -0.169 4.150 4.340 -0.036 0.000 0.210 216 L C 2.394 179.198 176.870 -0.109 0.000 1.076 216 L CA 0.955 55.747 54.840 -0.080 0.000 0.749 216 L CB -0.478 41.547 42.059 -0.057 0.000 0.893 216 L HN 0.102 nan 8.230 nan 0.000 0.432 217 C N -0.667 118.554 119.300 -0.131 0.000 2.485 217 C HA -0.011 4.427 4.460 -0.036 0.000 0.283 217 C C 1.391 176.308 174.990 -0.122 0.000 1.478 217 C CA 0.019 58.949 59.018 -0.146 0.000 1.741 217 C CB -1.309 26.334 27.740 -0.161 0.000 1.675 217 C HN 0.324 nan 8.230 nan 0.000 0.573 221 W N 0.849 122.136 121.300 -0.022 0.000 2.611 221 W HA -0.064 4.575 4.660 -0.035 0.000 0.251 221 W C 1.604 178.097 176.519 -0.043 0.000 1.265 221 W CA 0.546 57.878 57.345 -0.022 0.000 1.295 221 W CB 0.331 29.782 29.460 -0.014 0.000 1.129 221 W HN 0.455 nan 8.180 nan 0.000 0.630 222 S N -0.246 115.520 115.700 0.111 0.000 2.481 222 S HA -0.135 4.313 4.470 -0.036 0.000 0.231 222 S C 0.933 175.477 174.600 -0.092 0.000 0.996 222 S CA 1.056 59.262 58.200 0.010 0.000 0.942 222 S CB -0.216 62.981 63.200 -0.005 0.000 0.768 222 S HN 0.200 nan 8.310 nan 0.000 0.520 223 D N 0.808 121.152 120.400 -0.095 0.000 2.347 223 D HA 0.162 4.781 4.640 -0.036 0.000 0.215 223 D C 0.066 176.257 176.300 -0.180 0.000 0.976 223 D CA 0.410 54.322 54.000 -0.147 0.000 0.884 223 D CB 0.064 40.817 40.800 -0.078 0.000 0.915 223 D HN 0.331 nan 8.370 nan 0.000 0.526 224 I N 0.758 121.268 120.570 -0.100 0.000 2.330 224 I HA 0.168 4.316 4.170 -0.036 0.000 0.289 224 I C -0.776 175.317 176.117 -0.040 0.000 1.001 224 I CA -0.442 60.845 61.300 -0.022 0.000 1.193 224 I CB 1.839 39.881 38.000 0.070 0.000 1.345 224 I HN -0.384 nan 8.210 nan 0.000 0.461 225 V N 5.542 125.448 119.914 -0.013 0.000 2.482 225 V HA 0.274 4.373 4.120 -0.036 0.000 0.295 225 V C -0.347 175.845 176.094 0.163 0.000 1.026 225 V CA -0.749 61.565 62.300 0.022 0.000 0.856 225 V CB 1.519 33.304 31.823 -0.064 0.000 1.001 225 V HN 0.744 nan 8.190 nan 0.000 0.424 226 D N 4.347 124.824 120.400 0.128 0.000 2.686 226 D HA -0.190 4.428 4.640 -0.036 0.000 0.235 226 D C 1.288 177.714 176.300 0.211 0.000 1.160 226 D CA 1.871 55.964 54.000 0.154 0.000 0.645 226 D CB -0.806 40.084 40.800 0.150 0.000 1.039 226 D HN 1.503 nan 8.370 nan 0.000 0.423 227 G N -0.820 108.056 108.800 0.127 0.000 2.136 227 G HA2 -0.334 3.604 3.960 -0.036 0.000 0.242 227 G HA3 -0.334 3.604 3.960 -0.036 0.000 0.242 227 G C -0.149 174.659 174.900 -0.154 0.000 0.989 227 G CA 0.335 45.437 45.100 0.003 0.000 0.682 227 G HN 0.476 nan 8.290 nan 0.000 0.522 228 Y N -1.417 118.940 120.300 0.094 0.000 2.406 228 Y HA 0.589 5.117 4.550 -0.037 0.000 0.340 228 Y C 0.041 176.038 175.900 0.161 0.000 0.975 228 Y CA -1.128 57.047 58.100 0.125 0.000 1.056 228 Y CB 1.935 40.491 38.460 0.159 0.000 1.210 228 Y HN 0.270 nan 8.280 nan 0.000 0.448 229 L N 4.807 126.183 121.223 0.255 0.000 2.255 229 L HA 0.487 4.805 4.340 -0.036 0.000 0.289 229 L C -1.712 175.328 176.870 0.283 0.000 1.046 229 L CA -0.551 54.403 54.840 0.189 0.000 0.816 229 L CB -0.192 41.906 42.059 0.066 0.000 1.197 229 L HN 0.383 nan 8.230 nan 0.000 0.427 230 Y N 4.864 125.184 120.300 0.033 0.000 2.393 230 Y HA 0.487 5.014 4.550 -0.038 0.000 0.338 230 Y C 0.087 175.977 175.900 -0.016 0.000 1.029 230 Y CA -0.839 57.268 58.100 0.012 0.000 1.239 230 Y CB 1.083 39.545 38.460 0.003 0.000 1.170 230 Y HN 0.386 nan 8.280 nan 0.000 0.515 231 V N 3.072 123.046 119.914 0.099 0.000 2.540 231 V HA 0.388 4.486 4.120 -0.036 0.000 0.302 231 V C -0.399 175.701 176.094 0.009 0.000 1.035 231 V CA -1.383 60.940 62.300 0.038 0.000 0.873 231 V CB 1.869 33.695 31.823 0.004 0.000 0.992 231 V HN 0.705 nan 8.190 nan 0.000 0.428 232 E N 4.095 124.299 120.200 0.006 0.000 2.073 232 E HA 0.319 4.647 4.350 -0.036 0.000 0.269 232 E C -0.526 176.061 176.600 -0.022 0.000 0.917 232 E CA -0.622 55.772 56.400 -0.010 0.000 0.757 232 E CB 1.105 30.805 29.700 -0.001 0.000 1.111 232 E HN 0.680 nan 8.360 nan 0.000 0.410 233 Q N 3.285 123.067 119.800 -0.030 0.000 2.276 233 Q HA 0.020 4.338 4.340 -0.036 0.000 0.267 233 Q C 0.541 176.520 176.000 -0.035 0.000 1.135 233 Q CA 0.060 55.842 55.803 -0.034 0.000 0.910 233 Q CB 1.120 29.834 28.738 -0.041 0.000 1.271 233 Q HN 0.694 nan 8.270 nan 0.000 0.417 234 S N 2.849 118.528 115.700 -0.034 0.000 2.372 234 S HA -0.208 4.241 4.470 -0.036 0.000 0.227 234 S C 1.649 176.228 174.600 -0.035 0.000 1.044 234 S CA 1.331 59.510 58.200 -0.035 0.000 1.050 234 S CB 0.077 63.254 63.200 -0.038 0.000 0.901 234 S HN 0.523 nan 8.310 nan 0.000 0.447 235 K N 0.292 120.672 120.400 -0.034 0.000 2.001 235 K HA -0.084 4.214 4.320 -0.036 0.000 0.208 235 K C 2.035 178.612 176.600 -0.039 0.000 1.048 235 K CA 1.775 58.042 56.287 -0.034 0.000 0.932 235 K CB -0.281 32.200 32.500 -0.031 0.000 0.715 235 K HN 0.582 nan 8.250 nan 0.000 0.437 236 T N -4.240 110.287 114.554 -0.046 0.000 3.044 236 T HA 0.230 4.558 4.350 -0.036 0.000 0.260 236 T C 1.137 175.808 174.700 -0.047 0.000 1.019 236 T CA 0.603 62.672 62.100 -0.051 0.000 0.921 236 T CB 0.774 69.599 68.868 -0.073 0.000 1.053 236 T HN 0.356 nan 8.240 nan 0.000 0.533 237 G N 1.428 110.203 108.800 -0.043 0.000 2.189 237 G HA2 -0.269 3.669 3.960 -0.036 0.000 0.267 237 G HA3 -0.269 3.669 3.960 -0.036 0.000 0.267 237 G C 0.147 175.020 174.900 -0.044 0.000 0.975 237 G CA 0.140 45.216 45.100 -0.040 0.000 0.644 237 G HN 0.758 nan 8.290 nan 0.000 0.537 238 V N 0.635 120.519 119.914 -0.051 0.000 2.655 238 V HA 0.305 4.403 4.120 -0.036 0.000 0.300 238 V C 0.852 176.913 176.094 -0.056 0.000 1.044 238 V CA 0.432 62.698 62.300 -0.056 0.000 1.095 238 V CB 1.296 33.082 31.823 -0.062 0.000 0.952 238 V HN 0.337 nan 8.190 nan 0.000 0.485 239 K N 5.200 125.561 120.400 -0.066 0.000 2.206 239 K HA 0.744 5.043 4.320 -0.036 0.000 0.264 239 K C -0.634 175.908 176.600 -0.096 0.000 0.967 239 K CA -0.427 55.813 56.287 -0.079 0.000 0.844 239 K CB 1.529 33.972 32.500 -0.096 0.000 1.099 239 K HN 0.715 nan 8.250 nan 0.000 0.441 240 I N -1.375 119.142 120.570 -0.088 0.000 3.074 240 I HA 0.739 4.887 4.170 -0.036 0.000 0.310 240 I C -1.220 174.852 176.117 -0.075 0.000 1.153 240 I CA -1.237 60.011 61.300 -0.086 0.000 0.993 240 I CB 2.462 40.428 38.000 -0.058 0.000 1.237 240 I HN 0.462 nan 8.210 nan 0.000 0.443 241 A N 4.850 127.645 122.820 -0.042 0.000 2.363 241 A HA 0.757 5.055 4.320 -0.036 0.000 0.296 241 A C -0.688 177.034 177.584 0.230 0.000 1.237 241 A CA -0.427 51.660 52.037 0.083 0.000 0.773 241 A CB 0.405 19.392 19.000 -0.021 0.000 1.153 241 A HN 0.663 nan 8.150 nan 0.000 0.473 242 I N 4.485 125.158 120.570 0.172 0.000 2.371 242 I HA 0.272 4.420 4.170 -0.036 0.000 0.290 242 I C -2.033 174.099 176.117 0.025 0.000 1.028 242 I CA -2.045 59.311 61.300 0.094 0.000 1.345 242 I CB 1.765 39.778 38.000 0.022 0.000 1.407 242 I HN 0.408 nan 8.210 nan 0.000 0.501 243 P HA 0.058 nan 4.420 nan 0.000 0.276 243 P C 0.729 177.874 177.300 -0.259 0.000 1.235 243 P CA -0.259 62.522 63.100 -0.532 0.000 0.772 243 P CB 0.530 31.956 31.700 -0.456 0.000 0.871 244 T N -0.461 113.936 114.554 -0.262 0.000 3.139 244 T HA -0.040 4.289 4.350 -0.036 0.000 0.267 244 T C 1.325 175.969 174.700 -0.094 0.000 1.164 244 T CA 0.925 62.956 62.100 -0.114 0.000 1.075 244 T CB -0.637 68.186 68.868 -0.077 0.000 0.904 244 T HN 0.400 nan 8.240 nan 0.000 0.540 245 A N 0.136 122.880 122.820 -0.128 0.000 2.267 245 A HA 0.551 4.850 4.320 -0.036 0.000 0.213 245 A C 0.698 178.213 177.584 -0.114 0.000 1.192 245 A CA -0.449 51.511 52.037 -0.129 0.000 0.851 245 A CB -0.159 18.756 19.000 -0.142 0.000 0.881 245 A HN 0.462 nan 8.150 nan 0.000 0.494 246 L N 1.542 122.756 121.223 -0.015 0.000 2.485 246 L HA 0.211 4.529 4.340 -0.036 0.000 0.275 246 L C 0.485 177.466 176.870 0.185 0.000 1.207 246 L CA 0.903 55.807 54.840 0.107 0.000 0.855 246 L CB 0.132 42.293 42.059 0.170 0.000 1.114 246 L HN 0.613 nan 8.230 nan 0.000 0.485 247 H N 1.405 120.550 119.070 0.124 0.000 2.954 247 H HA 0.553 5.087 4.556 -0.036 0.000 0.361 247 H C -1.197 174.183 175.328 0.087 0.000 1.122 247 H CA -1.126 54.975 56.048 0.088 0.000 1.217 247 H CB 0.960 30.744 29.762 0.036 0.000 1.776 247 H HN 0.377 nan 8.280 nan 0.000 0.533 248 I N 3.265 123.869 120.570 0.056 0.000 2.297 248 I HA -0.001 4.147 4.170 -0.036 0.000 0.291 248 I C 0.388 176.391 176.117 -0.190 0.000 1.033 248 I CA -0.278 60.937 61.300 -0.142 0.000 1.253 248 I CB 1.171 39.001 38.000 -0.284 0.000 1.396 248 I HN 0.812 nan 8.210 nan 0.000 0.476 249 D N 5.008 125.270 120.400 -0.229 0.000 2.123 249 D HA -0.097 4.521 4.640 -0.036 0.000 0.200 249 D C 2.039 178.248 176.300 -0.151 0.000 0.976 249 D CA 1.143 55.011 54.000 -0.218 0.000 0.831 249 D CB 0.481 41.147 40.800 -0.223 0.000 0.974 249 D HN 0.686 nan 8.370 nan 0.000 0.469 250 A N -0.108 122.622 122.820 -0.151 0.000 2.125 250 A HA -0.049 4.249 4.320 -0.036 0.000 0.219 250 A C 2.050 179.569 177.584 -0.110 0.000 1.156 250 A CA 0.828 52.794 52.037 -0.118 0.000 0.671 250 A CB -0.184 18.745 19.000 -0.118 0.000 0.794 250 A HN 0.299 nan 8.150 nan 0.000 0.459 251 L N -2.232 118.907 121.223 -0.141 0.000 2.966 251 L HA 0.312 4.631 4.340 -0.036 0.000 0.262 251 L C 1.174 177.999 176.870 -0.075 0.000 1.165 251 L CA 0.330 55.099 54.840 -0.117 0.000 0.978 251 L CB 0.452 42.368 42.059 -0.237 0.000 1.337 251 L HN 0.442 nan 8.230 nan 0.000 0.563 252 G N 1.998 110.752 108.800 -0.078 0.000 2.324 252 G HA2 -0.264 3.674 3.960 -0.036 0.000 0.292 252 G HA3 -0.264 3.674 3.960 -0.036 0.000 0.292 252 G C -0.366 174.522 174.900 -0.021 0.000 1.079 252 G CA 0.046 45.123 45.100 -0.039 0.000 1.026 252 G HN 0.266 nan 8.290 nan 0.000 0.506 253 I N 0.272 120.824 120.570 -0.030 0.000 2.499 253 I HA 0.552 4.700 4.170 -0.036 0.000 0.288 253 I C 0.335 176.494 176.117 0.070 0.000 1.048 253 I CA -0.610 60.691 61.300 0.002 0.000 1.062 253 I CB 2.093 40.066 38.000 -0.045 0.000 1.238 253 I HN 0.217 nan 8.210 nan 0.000 0.426 257 E N 0.912 121.152 120.200 0.066 0.000 2.153 257 E HA -0.100 4.229 4.350 -0.036 0.000 0.194 257 E C 1.208 177.862 176.600 0.092 0.000 0.988 257 E CA 1.723 58.166 56.400 0.073 0.000 0.811 257 E CB 0.146 29.886 29.700 0.066 0.000 0.746 257 E HN 0.338 nan 8.360 nan 0.000 0.466 258 T N 1.763 116.373 114.554 0.094 0.000 2.674 258 T HA -0.118 4.210 4.350 -0.036 0.000 0.265 258 T C 2.049 176.836 174.700 0.145 0.000 1.039 258 T CA 0.727 62.891 62.100 0.108 0.000 1.150 258 T CB -0.223 68.700 68.868 0.092 0.000 0.864 258 T HN 0.117 nan 8.240 nan 0.000 0.427 259 L N 0.828 122.143 121.223 0.153 0.000 2.046 259 L HA -0.132 4.186 4.340 -0.036 0.000 0.208 259 L C 2.238 179.320 176.870 0.354 0.000 1.077 259 L CA 1.415 56.401 54.840 0.243 0.000 0.747 259 L CB -0.623 41.559 42.059 0.205 0.000 0.896 259 L HN 0.216 nan 8.230 nan 0.000 0.432 260 D N -0.422 120.105 120.400 0.212 0.000 2.269 260 D HA -0.116 4.502 4.640 -0.036 0.000 0.208 260 D C 2.107 178.478 176.300 0.118 0.000 0.963 260 D CA 0.724 54.809 54.000 0.140 0.000 0.864 260 D CB 0.053 40.900 40.800 0.079 0.000 0.936 260 D HN 0.144 nan 8.370 nan 0.000 0.505 261 K N -0.127 120.356 120.400 0.139 0.000 2.148 261 K HA -0.067 4.232 4.320 -0.036 0.000 0.204 261 K C 1.849 178.546 176.600 0.161 0.000 1.050 261 K CA 0.672 57.036 56.287 0.127 0.000 0.942 261 K CB 0.002 32.579 32.500 0.128 0.000 0.724 261 K HN 0.210 nan 8.250 nan 0.000 0.446 262 C N 1.462 120.908 119.300 0.243 0.000 2.446 262 C HA -0.059 4.380 4.460 -0.036 0.000 0.277 262 C C 2.301 177.479 174.990 0.312 0.000 1.275 262 C CA 0.724 59.946 59.018 0.340 0.000 1.727 262 C CB -0.632 27.390 27.740 0.470 0.000 2.010 262 C HN 0.494 nan 8.230 nan 0.000 0.486 263 K N 1.855 122.340 120.400 0.141 0.000 2.103 263 K HA -0.158 4.140 4.320 -0.036 0.000 0.204 263 K C 1.866 178.388 176.600 -0.130 0.000 1.052 263 K CA 1.582 57.706 56.287 -0.271 0.000 0.945 263 K CB -0.325 31.711 32.500 -0.772 0.000 0.722 263 K HN 0.673 nan 8.250 nan 0.000 0.443 264 E N 1.613 121.790 120.200 -0.037 0.000 2.028 264 E HA -0.135 4.193 4.350 -0.036 0.000 0.190 264 E C 1.957 178.569 176.600 0.020 0.000 0.984 264 E CA 0.914 57.305 56.400 -0.015 0.000 0.800 264 E CB -0.027 29.674 29.700 0.001 0.000 0.758 264 E HN 0.303 nan 8.360 nan 0.000 0.448 265 I N 0.394 121.000 120.570 0.061 0.000 3.030 265 I HA -0.064 4.085 4.170 -0.036 0.000 0.270 265 I C 1.935 178.114 176.117 0.102 0.000 1.211 265 I CA 0.224 61.570 61.300 0.075 0.000 1.479 265 I CB 0.286 38.335 38.000 0.082 0.000 1.105 265 I HN 0.216 nan 8.210 nan 0.000 0.447 266 L N -0.148 121.154 121.223 0.132 0.000 2.262 266 L HA 0.295 4.613 4.340 -0.036 0.000 0.197 266 L C 0.987 177.928 176.870 0.119 0.000 1.073 266 L CA 0.453 55.392 54.840 0.164 0.000 0.800 266 L CB -0.787 41.413 42.059 0.235 0.000 0.987 266 L HN 0.287 nan 8.230 nan 0.000 0.470 267 G N 0.780 109.628 108.800 0.080 0.000 2.345 267 G HA2 0.040 3.978 3.960 -0.036 0.000 0.205 267 G HA3 0.040 3.978 3.960 -0.036 0.000 0.205 267 G C 0.089 175.020 174.900 0.051 0.000 0.534 267 G CA 0.250 45.354 45.100 0.007 0.000 0.968 267 G HN 0.682 nan 8.290 nan 0.000 0.330 268 G N 1.010 109.864 108.800 0.089 0.000 2.451 268 G HA2 0.633 4.571 3.960 -0.036 0.000 0.292 268 G HA3 0.633 4.571 3.960 -0.036 0.000 0.292 268 G C 0.380 175.413 174.900 0.222 0.000 1.427 268 G CA 0.347 45.520 45.100 0.122 0.000 0.792 268 G HN 0.251 nan 8.290 nan 0.000 0.498 269 E N -0.372 119.930 120.200 0.171 0.000 2.077 269 E HA -0.078 4.250 4.350 -0.036 0.000 0.193 269 E C 1.773 178.530 176.600 0.261 0.000 0.989 269 E CA 1.783 58.304 56.400 0.202 0.000 0.800 269 E CB -0.269 29.486 29.700 0.093 0.000 0.746 269 E HN 0.664 nan 8.360 nan 0.000 0.452 270 T N -1.597 113.042 114.554 0.142 0.000 2.904 270 T HA 0.267 4.596 4.350 -0.036 0.000 0.290 270 T C 1.468 176.163 174.700 -0.009 0.000 1.018 270 T CA -0.524 61.574 62.100 -0.003 0.000 1.075 270 T CB 1.165 69.998 68.868 -0.058 0.000 0.986 270 T HN -0.104 nan 8.240 nan 0.000 0.523 271 I N 0.745 121.075 120.570 -0.400 0.000 2.252 271 I HA -0.005 4.144 4.170 -0.036 0.000 0.245 271 I C 0.593 176.678 176.117 -0.052 0.000 1.102 271 I CA 0.918 61.869 61.300 -0.581 0.000 1.385 271 I CB 0.031 37.531 38.000 -0.834 0.000 1.064 271 I HN 0.557 nan 8.210 nan 0.000 0.414 272 I N 1.126 121.647 120.570 -0.081 0.000 2.336 272 I HA 0.485 4.633 4.170 -0.036 0.000 0.292 272 I C 0.135 176.202 176.117 -0.083 0.000 0.991 272 I CA -0.129 61.150 61.300 -0.035 0.000 1.227 272 I CB 0.736 38.687 38.000 -0.082 0.000 1.366 272 I HN -0.048 nan 8.210 nan 0.000 0.466 273 A N 4.382 127.159 122.820 -0.072 0.000 2.593 273 A HA 0.696 4.994 4.320 -0.036 0.000 0.290 273 A C -0.295 177.179 177.584 -0.182 0.000 1.126 273 A CA -0.498 51.472 52.037 -0.111 0.000 0.695 273 A CB 1.677 20.693 19.000 0.026 0.000 1.290 273 A HN 0.609 nan 8.150 nan 0.000 0.414 274 S N -0.963 114.656 115.700 -0.136 0.000 2.634 274 S HA 0.307 4.756 4.470 -0.036 0.000 0.261 274 S C 1.132 175.832 174.600 0.167 0.000 1.271 274 S CA 0.690 58.884 58.200 -0.010 0.000 0.985 274 S CB 0.422 63.611 63.200 -0.018 0.000 0.968 274 S HN 0.783 nan 8.310 nan 0.000 0.568 275 T N 1.890 116.582 114.554 0.230 0.000 2.995 275 T HA -0.032 4.297 4.350 -0.036 0.000 0.269 275 T C 1.277 176.038 174.700 0.102 0.000 1.091 275 T CA 1.138 63.340 62.100 0.170 0.000 1.128 275 T CB -0.304 68.649 68.868 0.141 0.000 0.891 275 T HN 0.748 nan 8.240 nan 0.000 0.492 276 R N 0.931 121.480 120.500 0.081 0.000 2.363 276 R HA 0.499 4.817 4.340 -0.036 0.000 0.236 276 R C 0.795 177.119 176.300 0.041 0.000 0.966 276 R CA -0.201 55.930 56.100 0.052 0.000 1.100 276 R CB -0.240 30.084 30.300 0.040 0.000 1.125 276 R HN 0.076 nan 8.270 nan 0.000 0.514 277 R N -0.065 120.465 120.500 0.051 0.000 3.936 277 R HA -0.177 4.142 4.340 -0.036 0.000 0.366 277 R C -0.980 175.338 176.300 0.030 0.000 1.158 277 R CA 1.236 57.363 56.100 0.046 0.000 0.969 277 R CB -1.181 29.141 30.300 0.037 0.000 1.504 277 R HN 0.551 nan 8.270 nan 0.000 0.538 278 E N -0.640 119.565 120.200 0.010 0.000 2.339 278 E HA 0.435 4.764 4.350 -0.036 0.000 0.262 278 E C -2.640 173.929 176.600 -0.051 0.000 0.934 278 E CA -2.374 54.019 56.400 -0.011 0.000 0.802 278 E CB 1.702 31.397 29.700 -0.009 0.000 1.275 278 E HN -0.110 nan 8.360 nan 0.000 0.427 279 P HA 0.138 nan 4.420 nan 0.000 0.275 279 P C -0.834 176.380 177.300 -0.143 0.000 1.227 279 P CA -0.053 62.988 63.100 -0.098 0.000 0.781 279 P CB 0.584 32.241 31.700 -0.072 0.000 0.906 280 L N 1.428 122.519 121.223 -0.219 0.000 2.400 280 L HA 0.429 4.748 4.340 -0.036 0.000 0.264 280 L C 0.554 177.304 176.870 -0.201 0.000 1.061 280 L CA -0.521 54.159 54.840 -0.267 0.000 0.799 280 L CB 1.080 42.848 42.059 -0.486 0.000 1.240 280 L HN 0.413 nan 8.230 nan 0.000 0.461 281 S N -0.881 114.717 115.700 -0.170 0.000 2.499 281 S HA 0.200 4.649 4.470 -0.036 0.000 0.279 281 S C 0.920 175.442 174.600 -0.130 0.000 1.219 281 S CA -0.541 57.587 58.200 -0.120 0.000 1.062 281 S CB 1.531 64.689 63.200 -0.069 0.000 0.978 281 S HN 0.655 nan 8.310 nan 0.000 0.489 282 S N 3.848 119.473 115.700 -0.125 0.000 2.406 282 S HA -0.240 4.208 4.470 -0.036 0.000 0.242 282 S C 2.032 176.563 174.600 -0.114 0.000 1.079 282 S CA 1.871 59.986 58.200 -0.142 0.000 1.133 282 S CB -1.494 61.637 63.200 -0.114 0.000 1.005 282 S HN 1.036 nan 8.310 nan 0.000 0.443 283 G N 1.556 110.323 108.800 -0.055 0.000 2.432 283 G HA2 -0.169 3.770 3.960 -0.036 0.000 0.219 283 G HA3 -0.169 3.770 3.960 -0.036 0.000 0.219 283 G C 1.505 176.446 174.900 0.068 0.000 1.135 283 G CA 1.542 46.643 45.100 0.003 0.000 0.767 283 G HN 0.632 nan 8.290 nan 0.000 0.550 284 T N 0.873 115.457 114.554 0.050 0.000 2.674 284 T HA -0.128 4.200 4.350 -0.036 0.000 0.265 284 T C 2.382 177.216 174.700 0.223 0.000 1.039 284 T CA 1.158 63.342 62.100 0.140 0.000 1.150 284 T CB -0.641 68.231 68.868 0.007 0.000 0.864 284 T HN 0.030 nan 8.240 nan 0.000 0.427 285 V N 2.235 122.189 119.914 0.067 0.000 2.231 285 V HA -0.254 3.844 4.120 -0.036 0.000 0.250 285 V C 3.038 179.373 176.094 0.401 0.000 1.058 285 V CA 2.411 64.819 62.300 0.180 0.000 1.022 285 V CB -1.204 30.555 31.823 -0.108 0.000 0.640 285 V HN 0.714 nan 8.190 nan 0.000 0.445 286 S N -0.463 115.364 115.700 0.212 0.000 2.368 286 S HA -0.259 4.189 4.470 -0.036 0.000 0.225 286 S C 2.156 177.017 174.600 0.435 0.000 1.030 286 S CA 1.775 60.183 58.200 0.346 0.000 0.999 286 S CB -0.444 62.851 63.200 0.158 0.000 0.844 286 S HN 0.516 nan 8.310 nan 0.000 0.459 287 R N -0.992 119.718 120.500 0.350 0.000 2.096 287 R HA -0.131 4.188 4.340 -0.036 0.000 0.240 287 R C 2.135 178.674 176.300 0.398 0.000 1.139 287 R CA 2.214 58.517 56.100 0.339 0.000 0.952 287 R CB -0.519 29.985 30.300 0.340 0.000 0.854 287 R HN 0.548 nan 8.270 nan 0.000 0.436 288 Y N -0.647 119.836 120.300 0.306 0.000 2.263 288 Y HA -0.097 4.431 4.550 -0.036 0.000 0.292 288 Y C 1.143 177.184 175.900 0.235 0.000 1.130 288 Y CA 0.515 58.762 58.100 0.245 0.000 1.179 288 Y CB -0.470 38.153 38.460 0.272 0.000 0.998 288 Y HN 0.012 nan 8.280 nan 0.000 0.532 292 A N 1.749 124.475 122.820 -0.158 0.000 1.972 292 A HA -0.117 4.182 4.320 -0.036 0.000 0.219 292 A C 1.984 179.425 177.584 -0.237 0.000 1.169 292 A CA 1.284 53.186 52.037 -0.225 0.000 0.635 292 A CB -0.438 18.369 19.000 -0.323 0.000 0.810 292 A HN 0.144 nan 8.150 nan 0.000 0.446 293 R N -0.035 120.306 120.500 -0.265 0.000 2.082 293 R HA -0.148 4.170 4.340 -0.036 0.000 0.234 293 R C 2.086 178.381 176.300 -0.008 0.000 1.136 293 R CA 1.962 57.998 56.100 -0.107 0.000 0.935 293 R CB -0.322 30.005 30.300 0.046 0.000 0.842 293 R HN 0.513 nan 8.270 nan 0.000 0.430 294 K N -0.372 120.024 120.400 -0.006 0.000 2.097 294 K HA -0.055 4.243 4.320 -0.036 0.000 0.205 294 K C 1.927 178.503 176.600 -0.040 0.000 1.050 294 K CA 1.143 57.425 56.287 -0.008 0.000 0.938 294 K CB -0.057 32.441 32.500 -0.002 0.000 0.718 294 K HN 0.172 nan 8.250 nan 0.000 0.442 295 A N 1.503 124.286 122.820 -0.062 0.000 2.168 295 A HA -0.087 4.212 4.320 -0.036 0.000 0.215 295 A C 2.068 179.610 177.584 -0.070 0.000 1.152 295 A CA 1.426 53.421 52.037 -0.070 0.000 0.716 295 A CB -0.332 18.618 19.000 -0.084 0.000 0.794 295 A HN 0.322 nan 8.150 nan 0.000 0.465 296 S N -1.638 114.022 115.700 -0.067 0.000 2.446 296 S HA 0.313 4.761 4.470 -0.036 0.000 0.225 296 S C 1.643 176.219 174.600 -0.041 0.000 1.016 296 S CA 0.849 59.016 58.200 -0.054 0.000 0.943 296 S CB -0.446 62.728 63.200 -0.043 0.000 0.786 296 S HN 1.721 nan 8.310 nan 0.000 0.508 297 G N 1.276 110.047 108.800 -0.047 0.000 2.168 297 G HA2 -0.249 3.690 3.960 -0.036 0.000 0.263 297 G HA3 -0.249 3.690 3.960 -0.036 0.000 0.263 297 G C 0.026 174.859 174.900 -0.112 0.000 0.977 297 G CA 0.359 45.416 45.100 -0.072 0.000 0.659 297 G HN 0.501 nan 8.290 nan 0.000 0.533 298 L N 1.057 122.215 121.223 -0.108 0.000 2.464 298 L HA 0.475 4.794 4.340 -0.036 0.000 0.264 298 L C 0.899 177.373 176.870 -0.660 0.000 1.199 298 L CA 0.157 54.872 54.840 -0.208 0.000 0.818 298 L CB 1.000 43.091 42.059 0.054 0.000 1.102 298 L HN 0.326 nan 8.230 nan 0.000 0.473 299 S N 0.961 116.257 115.700 -0.673 0.000 2.537 299 S HA 0.842 5.290 4.470 -0.036 0.000 0.301 299 S C -0.764 173.290 174.600 -0.909 0.000 1.092 299 S CA -0.727 56.988 58.200 -0.808 0.000 1.048 299 S CB 1.607 64.607 63.200 -0.333 0.000 1.053 299 S HN 0.372 nan 8.310 nan 0.000 0.501 300 F N -0.702 119.258 119.950 0.015 0.000 2.726 300 F HA 0.694 5.200 4.527 -0.036 0.000 0.324 300 F C -0.206 175.602 175.800 0.014 0.000 1.140 300 F CA -1.378 56.633 58.000 0.018 0.000 0.964 300 F CB 0.765 39.781 39.000 0.027 0.000 1.399 300 F HN 0.485 nan 8.300 nan 0.000 0.491 301 E N 0.462 120.808 120.200 0.244 0.000 2.197 301 E HA 0.546 4.874 4.350 -0.036 0.000 0.281 301 E C 0.423 177.103 176.600 0.134 0.000 0.995 301 E CA 0.610 57.088 56.400 0.130 0.000 0.808 301 E CB 0.999 30.753 29.700 0.091 0.000 1.093 301 E HN 0.950 nan 8.360 nan 0.000 0.394 302 G N 4.473 113.330 108.800 0.096 0.000 2.528 302 G HA2 -0.244 3.694 3.960 -0.036 0.000 0.262 302 G HA3 -0.244 3.694 3.960 -0.036 0.000 0.262 302 G C -0.891 174.077 174.900 0.114 0.000 1.200 302 G CA -0.059 45.091 45.100 0.083 0.000 0.951 302 G HN 0.677 nan 8.290 nan 0.000 0.566 303 D N 2.716 123.175 120.400 0.098 0.000 2.255 303 D HA 0.530 5.148 4.640 -0.036 0.000 0.249 303 D C -2.292 174.096 176.300 0.146 0.000 1.078 303 D CA -0.954 53.114 54.000 0.113 0.000 0.896 303 D CB 0.864 41.707 40.800 0.071 0.000 1.194 303 D HN 0.218 nan 8.370 nan 0.000 0.429 304 P HA 0.178 nan 4.420 nan 0.000 0.271 304 P C -2.382 174.917 177.300 -0.002 0.000 1.216 304 P CA -0.918 62.292 63.100 0.184 0.000 0.776 304 P CB -0.089 31.882 31.700 0.450 0.000 0.881 305 P HA 0.047 nan 4.420 nan 0.000 0.271 305 P C 0.010 177.321 177.300 0.019 0.000 1.233 305 P CA 0.307 63.347 63.100 -0.099 0.000 0.795 305 P CB 0.269 31.856 31.700 -0.188 0.000 0.936 306 T N -2.489 112.058 114.554 -0.011 0.000 2.778 306 T HA 0.339 4.668 4.350 -0.036 0.000 0.293 306 T C 0.631 175.148 174.700 -0.304 0.000 1.144 306 T CA -0.534 61.518 62.100 -0.079 0.000 1.010 306 T CB 0.085 68.969 68.868 0.026 0.000 1.325 306 T HN 0.110 nan 8.240 nan 0.000 0.515 307 F N 1.445 120.964 119.950 -0.719 0.000 2.063 307 F HA -0.171 4.337 4.527 -0.032 0.000 0.298 307 F C 2.402 178.035 175.800 -0.279 0.000 1.105 307 F CA 2.924 60.491 58.000 -0.721 0.000 1.215 307 F CB -1.119 37.625 39.000 -0.426 0.000 0.972 307 F HN 0.988 nan 8.300 nan 0.000 0.483 308 H N 0.089 119.264 119.070 0.175 0.000 2.362 308 H HA -0.210 4.324 4.556 -0.036 0.000 0.294 308 H C 2.143 177.507 175.328 0.061 0.000 1.113 308 H CA 2.184 58.309 56.048 0.127 0.000 1.253 308 H CB -0.367 29.417 29.762 0.037 0.000 1.363 308 H HN 0.213 nan 8.280 nan 0.000 0.494 309 E N 0.308 120.531 120.200 0.037 0.000 2.253 309 E HA -0.191 4.138 4.350 -0.036 0.000 0.202 309 E C 2.373 178.910 176.600 -0.104 0.000 1.014 309 E CA 1.136 57.510 56.400 -0.043 0.000 0.823 309 E CB -0.372 29.297 29.700 -0.052 0.000 0.736 309 E HN 0.585 nan 8.360 nan 0.000 0.478 310 L N -0.383 120.761 121.223 -0.133 0.000 2.141 310 L HA -0.114 4.204 4.340 -0.036 0.000 0.209 310 L C 2.645 179.459 176.870 -0.094 0.000 1.094 310 L CA 0.961 55.729 54.840 -0.120 0.000 0.763 310 L CB -0.214 41.713 42.059 -0.220 0.000 0.908 310 L HN 0.002 nan 8.230 nan 0.000 0.437 311 R N -0.393 120.028 120.500 -0.131 0.000 2.092 311 R HA -0.133 4.186 4.340 -0.036 0.000 0.231 311 R C 2.507 178.731 176.300 -0.126 0.000 1.119 311 R CA 1.593 57.608 56.100 -0.142 0.000 0.970 311 R CB -0.053 30.074 30.300 -0.289 0.000 0.864 311 R HN 0.413 nan 8.270 nan 0.000 0.440 312 S N 0.781 116.386 115.700 -0.157 0.000 2.368 312 S HA -0.145 4.303 4.470 -0.036 0.000 0.224 312 S C 1.796 176.358 174.600 -0.063 0.000 1.029 312 S CA 0.693 58.844 58.200 -0.082 0.000 0.988 312 S CB -0.372 62.797 63.200 -0.052 0.000 0.838 312 S HN 0.162 nan 8.310 nan 0.000 0.462 313 L N 2.138 123.314 121.223 -0.078 0.000 2.046 313 L HA 0.023 4.341 4.340 -0.036 0.000 0.208 313 L C 2.612 179.412 176.870 -0.117 0.000 1.077 313 L CA 1.566 56.349 54.840 -0.094 0.000 0.747 313 L CB -1.382 40.615 42.059 -0.104 0.000 0.896 313 L HN 0.352 nan 8.230 nan 0.000 0.432 314 S N -0.940 114.701 115.700 -0.098 0.000 2.372 314 S HA -0.278 4.170 4.470 -0.036 0.000 0.227 314 S C 2.098 176.743 174.600 0.074 0.000 1.044 314 S CA 1.597 59.764 58.200 -0.055 0.000 1.050 314 S CB -0.403 62.843 63.200 0.077 0.000 0.901 314 S HN 0.648 nan 8.310 nan 0.000 0.447 315 A N 0.755 123.624 122.820 0.080 0.000 1.929 315 A HA 0.028 4.326 4.320 -0.036 0.000 0.216 315 A C 2.157 179.777 177.584 0.059 0.000 1.176 315 A CA 1.405 53.506 52.037 0.106 0.000 0.628 315 A CB -0.575 18.438 19.000 0.021 0.000 0.816 315 A HN 0.550 nan 8.150 nan 0.000 0.444 316 R N -0.540 119.955 120.500 -0.008 0.000 2.120 316 R HA -0.041 4.277 4.340 -0.036 0.000 0.234 316 R C 1.716 177.994 176.300 -0.037 0.000 1.123 316 R CA 1.473 57.558 56.100 -0.025 0.000 0.975 316 R CB -0.297 29.976 30.300 -0.044 0.000 0.866 316 R HN 0.585 nan 8.270 nan 0.000 0.446 317 L N -1.951 119.215 121.223 -0.096 0.000 2.354 317 L HA 0.017 4.335 4.340 -0.036 0.000 0.212 317 L C 1.502 178.304 176.870 -0.114 0.000 1.091 317 L CA 0.369 55.118 54.840 -0.153 0.000 0.828 317 L CB -0.263 41.635 42.059 -0.267 0.000 0.973 317 L HN 0.113 nan 8.230 nan 0.000 0.461 318 Y N 0.850 121.173 120.300 0.037 0.000 2.314 318 Y HA -0.188 4.340 4.550 -0.036 0.000 0.293 318 Y C 2.662 178.635 175.900 0.121 0.000 1.129 318 Y CA 1.144 59.324 58.100 0.133 0.000 1.201 318 Y CB -0.300 38.298 38.460 0.229 0.000 0.999 318 Y HN 0.245 nan 8.280 nan 0.000 0.541 319 E N 0.653 120.969 120.200 0.193 0.000 2.058 319 E HA -0.231 4.098 4.350 -0.036 0.000 0.194 319 E C 1.927 178.570 176.600 0.072 0.000 0.997 319 E CA 1.788 58.254 56.400 0.110 0.000 0.801 319 E CB -0.030 29.700 29.700 0.051 0.000 0.746 319 E HN 0.350 nan 8.360 nan 0.000 0.450 320 K N -0.255 120.172 120.400 0.045 0.000 2.116 320 K HA -0.064 4.235 4.320 -0.036 0.000 0.203 320 K C 2.445 179.053 176.600 0.013 0.000 1.052 320 K CA 0.887 57.185 56.287 0.019 0.000 0.952 320 K CB -0.010 32.489 32.500 -0.002 0.000 0.729 320 K HN 0.188 nan 8.250 nan 0.000 0.446 321 Q N 0.292 120.104 119.800 0.020 0.000 2.046 321 Q HA -0.078 4.241 4.340 -0.036 0.000 0.200 321 Q C 1.852 177.848 176.000 -0.007 0.000 0.975 321 Q CA 1.420 57.223 55.803 0.001 0.000 0.836 321 Q CB 0.249 28.981 28.738 -0.010 0.000 0.896 321 Q HN 0.273 nan 8.270 nan 0.000 0.428 322 I N -1.635 118.940 120.570 0.007 0.000 3.744 322 I HA 0.025 4.173 4.170 -0.036 0.000 0.240 322 I C 0.545 176.649 176.117 -0.021 0.000 1.096 322 I CA 0.248 61.502 61.300 -0.078 0.000 1.558 322 I CB 0.992 38.799 38.000 -0.322 0.000 1.531 322 I HN 0.002 nan 8.210 nan 0.000 0.459 323 S N -0.462 115.271 115.700 0.054 0.000 2.578 323 S HA 0.137 4.585 4.470 -0.036 0.000 0.272 323 S C -0.561 174.095 174.600 0.094 0.000 1.145 323 S CA -0.682 57.554 58.200 0.060 0.000 0.835 323 S CB 0.924 64.137 63.200 0.021 0.000 1.104 323 S HN 0.313 nan 8.310 nan 0.000 0.458 324 D N 1.537 121.956 120.400 0.032 0.000 2.219 324 D HA -0.098 4.520 4.640 -0.036 0.000 0.205 324 D C 1.282 177.544 176.300 -0.064 0.000 0.970 324 D CA 0.997 54.994 54.000 -0.003 0.000 0.851 324 D CB -0.151 40.640 40.800 -0.015 0.000 0.943 324 D HN 0.606 nan 8.370 nan 0.000 0.488 325 K N 0.113 120.457 120.400 -0.094 0.000 2.097 325 K HA -0.055 4.244 4.320 -0.036 0.000 0.205 325 K C 1.955 178.252 176.600 -0.505 0.000 1.050 325 K CA 0.561 56.685 56.287 -0.272 0.000 0.938 325 K CB -0.284 32.096 32.500 -0.200 0.000 0.718 325 K HN 0.106 nan 8.250 nan 0.000 0.442 326 F N 1.377 121.122 119.950 -0.342 0.000 2.084 326 F HA -0.172 4.334 4.527 -0.034 0.000 0.296 326 F C 2.199 177.901 175.800 -0.163 0.000 1.111 326 F CA 1.319 59.178 58.000 -0.236 0.000 1.224 326 F CB -0.234 38.699 39.000 -0.112 0.000 0.991 326 F HN -0.008 nan 8.300 nan 0.000 0.471 327 A N 0.154 122.880 122.820 -0.157 0.000 1.917 327 A HA -0.261 4.037 4.320 -0.036 0.000 0.219 327 A C 2.172 179.634 177.584 -0.203 0.000 1.182 327 A CA 1.933 53.861 52.037 -0.181 0.000 0.633 327 A CB -0.906 18.082 19.000 -0.019 0.000 0.819 327 A HN 0.566 nan 8.150 nan 0.000 0.448 328 Q N -0.987 118.705 119.800 -0.180 0.000 2.119 328 Q HA -0.171 4.148 4.340 -0.036 0.000 0.201 328 Q C 1.905 177.922 176.000 0.030 0.000 0.972 328 Q CA 1.725 57.461 55.803 -0.112 0.000 0.847 328 Q CB -0.373 28.309 28.738 -0.093 0.000 0.903 328 Q HN 0.920 nan 8.270 nan 0.000 0.433 329 H N -0.262 118.729 119.070 -0.132 0.000 2.357 329 H HA -0.117 4.417 4.556 -0.036 0.000 0.301 329 H C 2.166 177.379 175.328 -0.192 0.000 1.082 329 H CA 0.822 56.791 56.048 -0.132 0.000 1.342 329 H CB 0.221 29.908 29.762 -0.125 0.000 1.389 329 H HN 0.075 nan 8.280 nan 0.000 0.511 330 L N 0.757 121.842 121.223 -0.230 0.000 2.056 330 L HA -0.119 4.199 4.340 -0.036 0.000 0.207 330 L C 2.081 178.868 176.870 -0.138 0.000 1.078 330 L CA 1.090 55.751 54.840 -0.300 0.000 0.749 330 L CB -0.325 41.360 42.059 -0.623 0.000 0.901 330 L HN 0.254 nan 8.230 nan 0.000 0.433 331 L N -0.447 120.733 121.223 -0.071 0.000 2.127 331 L HA -0.092 4.227 4.340 -0.036 0.000 0.211 331 L C 1.540 178.451 176.870 0.068 0.000 1.089 331 L CA 1.364 56.235 54.840 0.052 0.000 0.757 331 L CB -0.755 41.416 42.059 0.187 0.000 0.899 331 L HN 0.681 nan 8.230 nan 0.000 0.434 332 G N -1.711 107.120 108.800 0.052 0.000 2.143 332 G HA2 -0.172 3.767 3.960 -0.036 0.000 0.175 332 G HA3 -0.172 3.767 3.960 -0.036 0.000 0.175 332 G C 0.107 174.986 174.900 -0.035 0.000 1.004 332 G CA -0.560 44.533 45.100 -0.011 0.000 0.671 332 G HN 0.392 nan 8.290 nan 0.000 0.512 333 H N -0.029 119.036 119.070 -0.009 0.000 2.481 333 H HA 0.437 4.972 4.556 -0.034 0.000 0.339 333 H C 0.911 176.252 175.328 0.021 0.000 1.131 333 H CA 0.248 56.300 56.048 0.006 0.000 1.301 333 H CB 1.741 31.509 29.762 0.011 0.000 1.476 333 H HN 0.213 nan 8.280 nan 0.000 0.529 334 K N 0.881 121.356 120.400 0.126 0.000 2.344 334 K HA 0.073 4.372 4.320 -0.036 0.000 0.200 334 K C 1.468 178.123 176.600 0.092 0.000 1.132 334 K CA 0.098 56.432 56.287 0.079 0.000 0.935 334 K CB 0.700 33.215 32.500 0.024 0.000 1.089 334 K HN 0.210 nan 8.250 nan 0.000 0.496 335 S N -0.020 115.740 115.700 0.099 0.000 2.970 335 S HA 0.060 4.509 4.470 -0.036 0.000 0.165 335 S C 0.260 174.904 174.600 0.073 0.000 0.813 335 S CA 0.654 58.900 58.200 0.077 0.000 1.195 335 S CB 0.169 63.406 63.200 0.062 0.000 0.633 335 S HN 0.140 nan 8.310 nan 0.000 0.543 336 D N -1.556 118.886 120.400 0.070 0.000 2.488 336 D HA 0.243 4.862 4.640 -0.036 0.000 0.123 336 D C 0.660 176.980 176.300 0.033 0.000 1.487 336 D CA 1.019 55.041 54.000 0.037 0.000 1.423 336 D CB -0.801 40.014 40.800 0.024 0.000 2.171 336 D HN 0.584 nan 8.370 nan 0.000 0.257 350 W N 1.644 122.945 121.300 0.001 0.000 4.490 350 W HA -0.174 4.465 4.660 -0.035 0.000 0.409 350 W C 0.199 176.718 176.519 -0.000 0.000 0.762 350 W CA 0.661 58.007 57.345 0.000 0.000 0.796 350 W CB -0.206 29.254 29.460 0.000 0.000 2.095 350 W HN 0.480 nan 8.180 nan 0.000 0.930 351 D N 3.037 123.603 120.400 0.278 0.000 2.304 351 D HA 0.204 4.822 4.640 -0.036 0.000 0.247 351 D C -0.491 175.861 176.300 0.087 0.000 1.089 351 D CA -0.163 53.921 54.000 0.141 0.000 0.910 351 D CB 0.960 41.827 40.800 0.111 0.000 1.199 351 D HN 0.156 nan 8.370 nan 0.000 0.426 352 K N 3.606 124.035 120.400 0.048 0.000 2.240 352 K HA 0.349 4.648 4.320 -0.036 0.000 0.271 352 K C -0.524 176.081 176.600 0.008 0.000 1.018 352 K CA -0.682 55.612 56.287 0.011 0.000 0.874 352 K CB 0.657 33.161 32.500 0.006 0.000 1.098 352 K HN 0.476 nan 8.250 nan 0.000 0.458 353 I N 5.574 126.141 120.570 -0.005 0.000 2.322 353 I HA 0.042 4.190 4.170 -0.036 0.000 0.292 353 I C 0.808 176.919 176.117 -0.010 0.000 1.060 353 I CA -0.333 60.965 61.300 -0.004 0.000 1.309 353 I CB 0.630 38.625 38.000 -0.009 0.000 1.415 353 I HN 0.556 nan 8.210 nan 0.000 0.492 354 E N 6.192 126.389 120.200 -0.005 0.000 2.421 354 E HA 0.194 4.523 4.350 -0.036 0.000 0.253 354 E C 0.743 177.338 176.600 -0.008 0.000 1.277 354 E CA -0.563 55.833 56.400 -0.007 0.000 0.968 354 E CB 1.417 31.116 29.700 -0.002 0.000 1.040 354 E HN 0.579 nan 8.360 nan 0.000 0.512 355 I N -0.307 120.257 120.570 -0.008 0.000 3.564 355 I HA -0.011 4.138 4.170 -0.036 0.000 0.294 355 I C 0.908 177.022 176.117 -0.005 0.000 1.289 355 I CA 0.550 61.845 61.300 -0.008 0.000 1.325 355 I CB -0.128 37.866 38.000 -0.009 0.000 1.039 355 I HN 0.298 nan 8.210 nan 0.000 0.474 356 K N 0.000 120.398 120.400 -0.003 0.000 2.780 356 K HA 0.000 4.298 4.320 -0.036 0.000 0.191 356 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 356 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543