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 3emd_1_A DATA FIRST_RESID 6 DATA SEQUENCE VTLGEVWKRQ LNMLGKQEFE RYKVSDITEV DRTAARRYLK EGRTDVGISV DATA SEQUENCE SRGAAKIRWL HERGYLRITG RVLDLGCGRG GWSYYAAAQK EVMSVKGYTL DATA SEQUENCE GIEGHEKPIH MQTLGWNIVK FKDKSNVFTM PTEPSDTLLC DIGESSSNPL DATA SEQUENCE VERDRTMKVL ENFERWKHVN TENFCVKVLA PYHPDVIEKL ERLQLRFGGG DATA SEQUENCE IVRVPFSRNS THEMYYISGA RNNITHMVNT TSRSLLRRMT RPSGKAIIEG DATA SEQUENCE DVFLPTGTR 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.118 176.094 0.040 0.000 1.182 6 V CA 0.000 62.325 62.300 0.041 0.000 1.235 6 V CB 0.000 31.850 31.823 0.045 0.000 1.184 7 T N -0.427 114.157 114.554 0.050 0.000 2.849 7 T HA 0.474 4.613 4.350 -0.353 0.000 0.284 7 T C 1.127 175.829 174.700 0.004 0.000 1.004 7 T CA 0.189 62.313 62.100 0.040 0.000 1.021 7 T CB 1.404 70.317 68.868 0.076 0.000 1.013 7 T HN 0.300 nan 8.240 nan 0.000 0.527 8 L N 1.315 122.538 121.223 -0.001 0.000 2.141 8 L HA 0.115 4.244 4.340 -0.353 0.000 0.209 8 L C 2.970 179.808 176.870 -0.053 0.000 1.094 8 L CA 1.405 56.242 54.840 -0.005 0.000 0.763 8 L CB -0.983 41.086 42.059 0.017 0.000 0.908 8 L HN 1.001 nan 8.230 nan 0.000 0.437 9 G N -0.387 108.284 108.800 -0.215 0.000 2.408 9 G HA2 -0.222 3.526 3.960 -0.353 0.000 0.217 9 G HA3 -0.222 3.526 3.960 -0.353 0.000 0.217 9 G C 1.445 175.833 174.900 -0.854 0.000 1.150 9 G CA 0.473 45.135 45.100 -0.729 0.000 0.776 9 G HN 0.382 nan 8.290 nan 0.000 0.542 10 E N -0.212 119.713 120.200 -0.459 0.000 2.106 10 E HA -0.059 4.079 4.350 -0.353 0.000 0.192 10 E C 2.730 179.304 176.600 -0.043 0.000 0.984 10 E CA 0.787 57.124 56.400 -0.106 0.000 0.806 10 E CB -0.030 29.712 29.700 0.070 0.000 0.750 10 E HN 0.294 nan 8.360 nan 0.000 0.458 11 V N 0.410 120.308 119.914 -0.027 0.000 2.295 11 V HA -0.238 3.670 4.120 -0.353 0.000 0.246 11 V C 1.925 178.021 176.094 0.005 0.000 1.049 11 V CA 1.895 64.192 62.300 -0.005 0.000 1.024 11 V CB -0.635 31.194 31.823 0.010 0.000 0.648 11 V HN 0.504 nan 8.190 nan 0.000 0.447 12 W N 1.812 123.027 121.300 -0.142 0.000 2.318 12 W HA -0.319 4.129 4.660 -0.353 0.000 0.313 12 W C 2.528 179.003 176.519 -0.072 0.000 1.221 12 W CA 2.546 59.826 57.345 -0.108 0.000 1.266 12 W CB -0.234 29.170 29.460 -0.093 0.000 1.150 12 W HN 0.088 nan 8.180 nan 0.000 0.496 13 K N 0.787 121.031 120.400 -0.261 0.000 2.057 13 K HA -0.180 3.928 4.320 -0.353 0.000 0.206 13 K C 2.371 178.776 176.600 -0.324 0.000 1.050 13 K CA 1.974 57.966 56.287 -0.493 0.000 0.935 13 K CB -0.708 31.785 32.500 -0.010 0.000 0.715 13 K HN 0.215 nan 8.250 nan 0.000 0.439 14 R N 0.304 120.701 120.500 -0.171 0.000 2.073 14 R HA -0.142 3.986 4.340 -0.353 0.000 0.234 14 R C 2.212 178.416 176.300 -0.160 0.000 1.134 14 R CA 1.940 57.967 56.100 -0.121 0.000 0.952 14 R CB -0.192 30.071 30.300 -0.062 0.000 0.850 14 R HN 0.351 nan 8.270 nan 0.000 0.433 15 Q N 0.314 120.000 119.800 -0.189 0.000 2.084 15 Q HA -0.187 3.942 4.340 -0.353 0.000 0.202 15 Q C 2.219 178.068 176.000 -0.252 0.000 0.978 15 Q CA 1.494 57.180 55.803 -0.195 0.000 0.844 15 Q CB -0.180 28.451 28.738 -0.179 0.000 0.898 15 Q HN 0.274 nan 8.270 nan 0.000 0.426 16 L N 1.387 122.373 121.223 -0.395 0.000 2.012 16 L HA -0.212 3.917 4.340 -0.353 0.000 0.210 16 L C 1.604 178.371 176.870 -0.170 0.000 1.073 16 L CA 1.784 56.417 54.840 -0.345 0.000 0.748 16 L CB -0.510 41.181 42.059 -0.614 0.000 0.891 16 L HN 0.134 nan 8.230 nan 0.000 0.431 17 N N -0.702 117.879 118.700 -0.198 0.000 2.364 17 N HA -0.137 4.392 4.740 -0.353 0.000 0.183 17 N C 1.646 177.087 175.510 -0.115 0.000 1.022 17 N CA 1.551 54.513 53.050 -0.147 0.000 0.883 17 N CB -0.213 38.198 38.487 -0.126 0.000 0.965 17 N HN 0.511 nan 8.380 nan 0.000 0.438 18 M N -0.096 119.440 119.600 -0.107 0.000 2.510 18 M HA 0.114 4.382 4.480 -0.353 0.000 0.256 18 M C 0.173 176.437 176.300 -0.061 0.000 1.132 18 M CA 0.027 55.279 55.300 -0.080 0.000 1.105 18 M CB 0.279 32.833 32.600 -0.077 0.000 1.375 18 M HN -0.062 nan 8.290 nan 0.000 0.477 19 L N 1.060 122.252 121.223 -0.051 0.000 2.514 19 L HA 0.055 4.183 4.340 -0.353 0.000 0.280 19 L C 1.130 178.009 176.870 0.016 0.000 1.223 19 L CA -0.406 54.433 54.840 -0.003 0.000 0.864 19 L CB -0.166 41.934 42.059 0.069 0.000 1.118 19 L HN 0.151 nan 8.230 nan 0.000 0.494 20 G N 1.516 110.331 108.800 0.024 0.000 2.667 20 G HA2 0.049 3.798 3.960 -0.353 0.000 0.250 20 G HA3 0.049 3.798 3.960 -0.353 0.000 0.250 20 G C 0.690 175.636 174.900 0.076 0.000 1.212 20 G CA -0.383 44.734 45.100 0.028 0.000 0.874 20 G HN 0.721 nan 8.290 nan 0.000 0.561 21 K N -0.249 120.186 120.400 0.059 0.000 2.002 21 K HA -0.125 3.984 4.320 -0.353 0.000 0.209 21 K C 2.568 179.259 176.600 0.150 0.000 1.048 21 K CA 1.855 58.199 56.287 0.095 0.000 0.930 21 K CB -0.432 32.098 32.500 0.050 0.000 0.714 21 K HN 0.478 nan 8.250 nan 0.000 0.438 22 Q N 0.408 120.266 119.800 0.096 0.000 2.119 22 Q HA -0.084 4.045 4.340 -0.353 0.000 0.201 22 Q C 1.912 177.967 176.000 0.091 0.000 0.972 22 Q CA 1.866 57.719 55.803 0.083 0.000 0.847 22 Q CB 0.014 28.782 28.738 0.050 0.000 0.903 22 Q HN 0.446 nan 8.270 nan 0.000 0.433 23 E N -0.600 119.657 120.200 0.095 0.000 2.051 23 E HA -0.201 3.937 4.350 -0.353 0.000 0.192 23 E C 1.561 178.250 176.600 0.149 0.000 0.991 23 E CA 1.132 57.588 56.400 0.093 0.000 0.799 23 E CB -0.226 29.512 29.700 0.064 0.000 0.748 23 E HN 0.321 nan 8.360 nan 0.000 0.449 24 F N 2.159 122.144 119.950 0.058 0.000 2.095 24 F HA -0.219 4.096 4.527 -0.354 0.000 0.298 24 F C 2.124 177.989 175.800 0.107 0.000 1.104 24 F CA 1.439 59.498 58.000 0.100 0.000 1.232 24 F CB 0.076 39.107 39.000 0.052 0.000 0.987 24 F HN -0.113 nan 8.300 nan 0.000 0.475 25 E N 0.361 120.595 120.200 0.056 0.000 2.077 25 E HA -0.220 3.919 4.350 -0.353 0.000 0.193 25 E C 2.375 178.908 176.600 -0.111 0.000 0.989 25 E CA 1.159 57.523 56.400 -0.059 0.000 0.800 25 E CB -0.515 29.226 29.700 0.069 0.000 0.746 25 E HN 0.410 nan 8.360 nan 0.000 0.452 26 R N -0.237 120.245 120.500 -0.031 0.000 2.073 26 R HA -0.158 3.970 4.340 -0.353 0.000 0.234 26 R C 2.402 178.684 176.300 -0.031 0.000 1.134 26 R CA 1.540 57.629 56.100 -0.018 0.000 0.952 26 R CB -0.512 29.804 30.300 0.027 0.000 0.850 26 R HN 0.251 nan 8.270 nan 0.000 0.433 27 Y N 1.818 122.034 120.300 -0.140 0.000 2.181 27 Y HA -0.312 4.026 4.550 -0.352 0.000 0.288 27 Y C 2.123 177.911 175.900 -0.187 0.000 1.146 27 Y CA 2.131 60.149 58.100 -0.137 0.000 1.164 27 Y CB -0.086 38.309 38.460 -0.109 0.000 0.982 27 Y HN 0.054 nan 8.280 nan 0.000 0.515 28 K N 0.358 120.424 120.400 -0.557 0.000 2.152 28 K HA -0.139 3.969 4.320 -0.353 0.000 0.206 28 K C 1.396 177.744 176.600 -0.420 0.000 1.048 28 K CA 1.952 57.861 56.287 -0.630 0.000 0.933 28 K CB -0.692 31.394 32.500 -0.690 0.000 0.721 28 K HN 0.383 nan 8.250 nan 0.000 0.447 29 V N -1.745 117.988 119.914 -0.301 0.000 3.647 29 V HA 0.184 4.092 4.120 -0.353 0.000 0.279 29 V C 0.255 176.239 176.094 -0.184 0.000 1.314 29 V CA -0.525 61.654 62.300 -0.201 0.000 1.125 29 V CB 0.205 31.951 31.823 -0.129 0.000 0.907 29 V HN 0.120 nan 8.190 nan 0.000 0.434 30 S N 2.628 118.199 115.700 -0.215 0.000 2.506 30 S HA 0.161 4.419 4.470 -0.353 0.000 0.291 30 S C 0.530 175.049 174.600 -0.135 0.000 1.230 30 S CA 0.604 58.724 58.200 -0.134 0.000 1.107 30 S CB -0.278 62.881 63.200 -0.068 0.000 0.942 30 S HN 0.767 nan 8.310 nan 0.000 0.502 31 D N 0.226 120.563 120.400 -0.106 0.000 3.059 31 D HA -0.193 4.235 4.640 -0.353 0.000 0.220 31 D C 0.306 176.513 176.300 -0.154 0.000 1.169 31 D CA 1.110 55.045 54.000 -0.108 0.000 0.902 31 D CB -1.786 38.964 40.800 -0.084 0.000 1.116 31 D HN 0.755 nan 8.370 nan 0.000 0.417 32 I N -1.651 118.813 120.570 -0.176 0.000 2.823 32 I HA 0.373 4.331 4.170 -0.353 0.000 0.290 32 I C 1.001 176.974 176.117 -0.240 0.000 1.091 32 I CA -0.403 60.764 61.300 -0.221 0.000 1.365 32 I CB 1.051 38.930 38.000 -0.201 0.000 1.427 32 I HN -0.020 nan 8.210 nan 0.000 0.583 33 T N 1.269 115.592 114.554 -0.384 0.000 2.922 33 T HA 0.530 4.668 4.350 -0.353 0.000 0.285 33 T C -0.481 174.084 174.700 -0.226 0.000 1.005 33 T CA -0.638 61.189 62.100 -0.454 0.000 1.061 33 T CB 1.708 70.028 68.868 -0.914 0.000 1.007 33 T HN 0.892 nan 8.240 nan 0.000 0.502 34 E N 0.950 121.175 120.200 0.042 0.000 2.352 34 E HA 0.492 4.630 4.350 -0.353 0.000 0.280 34 E C -1.028 175.723 176.600 0.252 0.000 0.930 34 E CA -1.108 55.422 56.400 0.218 0.000 0.765 34 E CB 2.336 32.077 29.700 0.069 0.000 1.219 34 E HN 0.775 nan 8.360 nan 0.000 0.434 35 V N 0.721 120.749 119.914 0.190 0.000 2.644 35 V HA 0.423 4.332 4.120 -0.353 0.000 0.295 35 V C 0.044 176.158 176.094 0.033 0.000 1.053 35 V CA -0.728 61.611 62.300 0.066 0.000 0.987 35 V CB 1.524 33.294 31.823 -0.089 0.000 1.006 35 V HN 0.705 nan 8.190 nan 0.000 0.472 36 D N 3.277 123.697 120.400 0.034 0.000 2.344 36 D HA 0.211 4.639 4.640 -0.353 0.000 0.253 36 D C 0.921 177.242 176.300 0.035 0.000 1.255 36 D CA -0.166 53.861 54.000 0.045 0.000 0.894 36 D CB 0.827 41.670 40.800 0.073 0.000 1.067 36 D HN 0.510 nan 8.370 nan 0.000 0.492 37 R N 2.492 123.009 120.500 0.028 0.000 2.317 37 R HA 0.043 4.171 4.340 -0.353 0.000 0.208 37 R C 1.405 177.742 176.300 0.061 0.000 0.914 37 R CA 0.119 56.236 56.100 0.028 0.000 1.060 37 R CB -0.214 30.092 30.300 0.010 0.000 1.015 37 R HN 0.453 nan 8.270 nan 0.000 0.498 38 T N 1.202 115.796 114.554 0.066 0.000 2.684 38 T HA -0.185 3.953 4.350 -0.353 0.000 0.267 38 T C 1.958 176.705 174.700 0.077 0.000 1.036 38 T CA 1.829 63.963 62.100 0.057 0.000 1.148 38 T CB -0.116 68.779 68.868 0.045 0.000 0.863 38 T HN 0.330 nan 8.240 nan 0.000 0.436 39 A N 1.568 124.475 122.820 0.144 0.000 1.877 39 A HA 0.113 4.221 4.320 -0.353 0.000 0.216 39 A C 2.691 180.437 177.584 0.270 0.000 1.186 39 A CA 2.020 54.173 52.037 0.194 0.000 0.620 39 A CB -1.256 17.935 19.000 0.318 0.000 0.822 39 A HN 0.526 nan 8.150 nan 0.000 0.443 40 A N -0.350 122.646 122.820 0.294 0.000 1.902 40 A HA -0.179 3.929 4.320 -0.353 0.000 0.217 40 A C 2.252 179.940 177.584 0.173 0.000 1.181 40 A CA 1.662 53.855 52.037 0.261 0.000 0.623 40 A CB -0.470 18.630 19.000 0.167 0.000 0.818 40 A HN 0.561 nan 8.150 nan 0.000 0.443 41 R N -0.828 119.735 120.500 0.105 0.000 2.081 41 R HA -0.077 4.051 4.340 -0.353 0.000 0.235 41 R C 2.494 178.819 176.300 0.042 0.000 1.131 41 R CA 1.532 57.668 56.100 0.060 0.000 0.960 41 R CB -0.289 30.030 30.300 0.032 0.000 0.856 41 R HN 0.493 nan 8.270 nan 0.000 0.436 42 R N -0.580 119.924 120.500 0.008 0.000 2.083 42 R HA -0.173 3.955 4.340 -0.353 0.000 0.237 42 R C 2.038 178.290 176.300 -0.081 0.000 1.137 42 R CA 1.716 57.769 56.100 -0.078 0.000 0.951 42 R CB -0.379 29.814 30.300 -0.179 0.000 0.851 42 R HN 0.246 nan 8.270 nan 0.000 0.434 43 Y N 0.805 121.119 120.300 0.023 0.000 2.163 43 Y HA -0.145 4.195 4.550 -0.350 0.000 0.288 43 Y C 2.214 178.119 175.900 0.008 0.000 1.136 43 Y CA 1.151 59.259 58.100 0.013 0.000 1.147 43 Y CB -0.425 38.047 38.460 0.019 0.000 0.987 43 Y HN -0.018 nan 8.280 nan 0.000 0.509 44 L N -0.001 121.326 121.223 0.173 0.000 2.042 44 L HA -0.283 3.845 4.340 -0.353 0.000 0.210 44 L C 2.496 179.403 176.870 0.062 0.000 1.076 44 L CA 1.622 56.519 54.840 0.095 0.000 0.749 44 L CB -0.517 41.586 42.059 0.074 0.000 0.893 44 L HN 0.156 nan 8.230 nan 0.000 0.432 45 K N 0.390 120.819 120.400 0.048 0.000 2.211 45 K HA -0.203 3.906 4.320 -0.353 0.000 0.204 45 K C 1.370 177.984 176.600 0.024 0.000 1.047 45 K CA 1.438 57.741 56.287 0.026 0.000 0.935 45 K CB 0.086 32.590 32.500 0.007 0.000 0.728 45 K HN 0.404 nan 8.250 nan 0.000 0.452 46 E N -1.075 119.147 120.200 0.036 0.000 2.463 46 E HA 0.069 4.207 4.350 -0.353 0.000 0.193 46 E C 0.322 176.948 176.600 0.044 0.000 1.041 46 E CA 0.258 56.679 56.400 0.035 0.000 0.879 46 E CB 0.651 30.371 29.700 0.034 0.000 0.997 46 E HN 0.521 nan 8.360 nan 0.000 0.478 47 G N 2.546 111.372 108.800 0.043 0.000 2.198 47 G HA2 -0.287 3.461 3.960 -0.353 0.000 0.260 47 G HA3 -0.287 3.461 3.960 -0.353 0.000 0.260 47 G C 0.233 175.149 174.900 0.027 0.000 1.025 47 G CA -0.185 44.931 45.100 0.028 0.000 0.769 47 G HN 0.074 nan 8.290 nan 0.000 0.507 48 R N 1.038 121.576 120.500 0.062 0.000 3.701 48 R HA 0.224 4.353 4.340 -0.353 0.000 0.210 48 R C 1.844 178.127 176.300 -0.029 0.000 1.598 48 R CA 0.632 56.758 56.100 0.043 0.000 1.427 48 R CB -0.454 29.942 30.300 0.159 0.000 1.339 48 R HN 0.563 nan 8.270 nan 0.000 0.720 49 T N -2.961 111.557 114.554 -0.059 0.000 3.113 49 T HA -0.105 4.033 4.350 -0.353 0.000 0.263 49 T C 1.131 175.733 174.700 -0.164 0.000 1.143 49 T CA 0.777 62.813 62.100 -0.106 0.000 1.090 49 T CB 0.050 68.855 68.868 -0.105 0.000 0.922 49 T HN 0.388 nan 8.240 nan 0.000 0.521 50 D N 1.185 121.494 120.400 -0.152 0.000 2.277 50 D HA -0.016 4.413 4.640 -0.353 0.000 0.208 50 D C 0.726 176.926 176.300 -0.168 0.000 0.962 50 D CA 0.085 53.987 54.000 -0.164 0.000 0.865 50 D CB -0.373 40.350 40.800 -0.128 0.000 0.939 50 D HN 0.322 nan 8.370 nan 0.000 0.510 51 V N 0.911 120.701 119.914 -0.207 0.000 2.953 51 V HA 0.400 4.309 4.120 -0.353 0.000 0.304 51 V C 1.402 177.391 176.094 -0.173 0.000 1.073 51 V CA -0.296 61.838 62.300 -0.276 0.000 1.064 51 V CB 1.603 33.082 31.823 -0.574 0.000 1.047 51 V HN 0.238 nan 8.190 nan 0.000 0.478 52 G N 4.046 112.767 108.800 -0.132 0.000 3.213 52 G HA2 0.440 4.188 3.960 -0.353 0.000 0.263 52 G HA3 0.440 4.188 3.960 -0.353 0.000 0.263 52 G C -0.105 174.872 174.900 0.128 0.000 0.829 52 G CA -0.092 45.003 45.100 -0.009 0.000 1.983 52 G HN 0.662 nan 8.290 nan 0.000 0.616 53 I N -2.848 117.777 120.570 0.091 0.000 3.067 53 I HA 0.744 4.702 4.170 -0.353 0.000 0.312 53 I C -0.214 175.952 176.117 0.082 0.000 1.073 53 I CA -1.119 60.294 61.300 0.188 0.000 1.016 53 I CB 2.226 40.338 38.000 0.186 0.000 1.227 53 I HN -0.120 nan 8.210 nan 0.000 0.456 54 S N 1.257 116.994 115.700 0.062 0.000 2.525 54 S HA 0.294 4.552 4.470 -0.353 0.000 0.290 54 S C 0.948 175.583 174.600 0.058 0.000 1.152 54 S CA -0.703 57.533 58.200 0.061 0.000 1.072 54 S CB 1.878 65.100 63.200 0.037 0.000 1.027 54 S HN 0.646 nan 8.310 nan 0.000 0.500 55 V N 0.496 120.463 119.914 0.088 0.000 3.217 55 V HA 0.186 4.095 4.120 -0.353 0.000 0.264 55 V C 0.562 176.692 176.094 0.060 0.000 1.135 55 V CA 0.764 63.110 62.300 0.077 0.000 1.142 55 V CB -1.118 30.772 31.823 0.111 0.000 0.754 55 V HN 0.752 nan 8.190 nan 0.000 0.484 56 S N -1.314 114.421 115.700 0.059 0.000 2.596 56 S HA 0.504 4.762 4.470 -0.353 0.000 0.270 56 S C 0.346 174.952 174.600 0.010 0.000 1.155 56 S CA -0.393 57.826 58.200 0.032 0.000 0.827 56 S CB 1.981 65.200 63.200 0.031 0.000 1.130 56 S HN 0.172 nan 8.310 nan 0.000 0.467 57 R N 0.552 121.047 120.500 -0.008 0.000 2.152 57 R HA -0.008 4.120 4.340 -0.353 0.000 0.232 57 R C 2.109 178.392 176.300 -0.029 0.000 1.117 57 R CA 1.764 57.844 56.100 -0.033 0.000 0.981 57 R CB -1.129 29.162 30.300 -0.015 0.000 0.870 57 R HN 0.895 nan 8.270 nan 0.000 0.451 58 G N -0.067 108.750 108.800 0.029 0.000 2.462 58 G HA2 -0.297 3.451 3.960 -0.353 0.000 0.220 58 G HA3 -0.297 3.451 3.960 -0.353 0.000 0.220 58 G C 1.439 176.490 174.900 0.252 0.000 1.121 58 G CA 0.741 45.916 45.100 0.125 0.000 0.758 58 G HN 0.457 nan 8.290 nan 0.000 0.559 59 A N 1.134 124.035 122.820 0.136 0.000 1.978 59 A HA 0.215 4.323 4.320 -0.353 0.000 0.220 59 A C 2.791 180.223 177.584 -0.252 0.000 1.170 59 A CA 2.131 54.183 52.037 0.026 0.000 0.636 59 A CB -0.652 18.375 19.000 0.044 0.000 0.810 59 A HN 0.795 nan 8.150 nan 0.000 0.448 60 A N -0.225 122.406 122.820 -0.314 0.000 1.972 60 A HA -0.172 3.937 4.320 -0.353 0.000 0.219 60 A C 2.112 179.327 177.584 -0.615 0.000 1.169 60 A CA 1.798 53.459 52.037 -0.627 0.000 0.635 60 A CB -0.366 18.061 19.000 -0.954 0.000 0.810 60 A HN 0.572 nan 8.150 nan 0.000 0.446 61 K N -0.785 119.414 120.400 -0.335 0.000 2.025 61 K HA 0.008 4.116 4.320 -0.353 0.000 0.207 61 K C 1.933 178.339 176.600 -0.322 0.000 1.049 61 K CA 1.410 57.585 56.287 -0.187 0.000 0.933 61 K CB -0.311 32.173 32.500 -0.027 0.000 0.714 61 K HN 0.549 nan 8.250 nan 0.000 0.438 62 I N 1.239 121.435 120.570 -0.624 0.000 2.394 62 I HA -0.266 3.693 4.170 -0.353 0.000 0.251 62 I C 2.650 178.338 176.117 -0.715 0.000 1.136 62 I CA 0.929 61.680 61.300 -0.914 0.000 1.425 62 I CB 0.004 37.117 38.000 -1.478 0.000 1.079 62 I HN 0.122 nan 8.210 nan 0.000 0.425 63 R N 0.084 120.089 120.500 -0.826 0.000 2.083 63 R HA -0.281 3.847 4.340 -0.353 0.000 0.237 63 R C 2.272 178.495 176.300 -0.129 0.000 1.137 63 R CA 2.361 58.083 56.100 -0.630 0.000 0.951 63 R CB -0.736 29.286 30.300 -0.464 0.000 0.851 63 R HN 0.533 nan 8.270 nan 0.000 0.434 64 W N 1.280 122.458 121.300 -0.203 0.000 2.333 64 W HA -0.200 4.246 4.660 -0.356 0.000 0.316 64 W C 1.795 178.317 176.519 0.005 0.000 1.215 64 W CA 1.727 59.067 57.345 -0.008 0.000 1.278 64 W CB -0.411 29.140 29.460 0.150 0.000 1.154 64 W HN 0.080 nan 8.180 nan 0.000 0.486 65 L N -0.536 120.784 121.223 0.162 0.000 2.042 65 L HA -0.295 3.833 4.340 -0.353 0.000 0.210 65 L C 2.574 179.443 176.870 -0.001 0.000 1.076 65 L CA 1.943 56.817 54.840 0.057 0.000 0.749 65 L CB -1.219 40.809 42.059 -0.052 0.000 0.893 65 L HN 0.125 nan 8.230 nan 0.000 0.432 66 H N 0.246 119.237 119.070 -0.132 0.000 2.307 66 H HA -0.117 4.234 4.556 -0.342 0.000 0.303 66 H C 2.124 177.396 175.328 -0.093 0.000 1.073 66 H CA 1.746 57.749 56.048 -0.074 0.000 1.338 66 H CB 0.090 29.885 29.762 0.055 0.000 1.389 66 H HN 0.259 nan 8.280 nan 0.000 0.503 67 E N -0.245 119.832 120.200 -0.206 0.000 2.204 67 E HA -0.106 4.033 4.350 -0.353 0.000 0.195 67 E C 1.557 177.964 176.600 -0.321 0.000 0.990 67 E CA 0.536 56.771 56.400 -0.275 0.000 0.821 67 E CB 0.239 29.855 29.700 -0.140 0.000 0.750 67 E HN 0.305 nan 8.360 nan 0.000 0.477 68 R N -0.438 119.820 120.500 -0.404 0.000 2.334 68 R HA 0.097 4.225 4.340 -0.353 0.000 0.220 68 R C 0.980 176.972 176.300 -0.513 0.000 0.917 68 R CA 0.621 56.429 56.100 -0.487 0.000 1.073 68 R CB 0.646 30.473 30.300 -0.789 0.000 1.056 68 R HN 0.280 nan 8.270 nan 0.000 0.506 69 G N 0.762 109.330 108.800 -0.386 0.000 2.136 69 G HA2 -0.325 3.423 3.960 -0.353 0.000 0.242 69 G HA3 -0.325 3.423 3.960 -0.353 0.000 0.242 69 G C 0.415 175.083 174.900 -0.387 0.000 0.989 69 G CA 0.172 45.054 45.100 -0.363 0.000 0.682 69 G HN 0.421 nan 8.290 nan 0.000 0.522 70 Y N -1.306 118.882 120.300 -0.186 0.000 2.544 70 Y HA 0.524 4.861 4.550 -0.355 0.000 0.286 70 Y C 1.205 177.028 175.900 -0.130 0.000 1.141 70 Y CA 0.842 58.864 58.100 -0.130 0.000 1.299 70 Y CB 0.563 38.969 38.460 -0.091 0.000 1.030 70 Y HN 0.407 nan 8.280 nan 0.000 0.543 71 L N -0.095 121.134 121.223 0.009 0.000 2.543 71 L HA 0.440 4.569 4.340 -0.353 0.000 0.265 71 L C -1.151 175.751 176.870 0.054 0.000 0.945 71 L CA -0.989 53.837 54.840 -0.023 0.000 0.869 71 L CB 1.407 43.440 42.059 -0.043 0.000 1.294 71 L HN -0.159 nan 8.230 nan 0.000 0.405 72 R N 5.176 125.679 120.500 0.005 0.000 2.404 72 R HA 0.676 4.805 4.340 -0.353 0.000 0.291 72 R C -0.942 175.354 176.300 -0.006 0.000 1.025 72 R CA -0.524 55.609 56.100 0.054 0.000 0.991 72 R CB 1.301 31.606 30.300 0.008 0.000 1.053 72 R HN 0.599 nan 8.270 nan 0.000 0.479 73 I N 2.689 123.229 120.570 -0.050 0.000 2.390 73 I HA 0.240 4.199 4.170 -0.353 0.000 0.283 73 I C -0.071 175.995 176.117 -0.087 0.000 1.016 73 I CA -0.407 60.816 61.300 -0.128 0.000 1.151 73 I CB 1.606 39.430 38.000 -0.293 0.000 1.293 73 I HN 0.689 nan 8.210 nan 0.000 0.458 74 T N 1.332 115.859 114.554 -0.045 0.000 2.864 74 T HA 0.817 4.955 4.350 -0.353 0.000 0.299 74 T C 0.392 175.081 174.700 -0.018 0.000 1.166 74 T CA -0.071 62.011 62.100 -0.030 0.000 1.007 74 T CB 1.915 70.775 68.868 -0.013 0.000 1.219 74 T HN 0.945 nan 8.240 nan 0.000 0.506 75 G N 1.646 110.434 108.800 -0.020 0.000 2.596 75 G HA2 -0.231 3.517 3.960 -0.353 0.000 0.295 75 G HA3 -0.231 3.517 3.960 -0.353 0.000 0.295 75 G C -0.215 174.678 174.900 -0.012 0.000 1.240 75 G CA -0.103 44.990 45.100 -0.012 0.000 0.985 75 G HN 0.936 nan 8.290 nan 0.000 0.555 76 R N 0.468 120.972 120.500 0.007 0.000 2.291 76 R HA 0.371 4.500 4.340 -0.353 0.000 0.333 76 R C 0.015 176.336 176.300 0.035 0.000 1.082 76 R CA -0.053 56.057 56.100 0.017 0.000 0.948 76 R CB 0.267 30.590 30.300 0.038 0.000 1.009 76 R HN 0.398 nan 8.270 nan 0.000 0.460 77 V N 5.746 125.668 119.914 0.013 0.000 2.432 77 V HA 0.250 4.159 4.120 -0.353 0.000 0.275 77 V C 0.481 176.602 176.094 0.046 0.000 1.043 77 V CA -0.563 61.755 62.300 0.029 0.000 0.925 77 V CB 1.666 33.488 31.823 -0.002 0.000 0.985 77 V HN 0.427 nan 8.190 nan 0.000 0.466 78 L N 4.135 125.415 121.223 0.095 0.000 2.296 78 L HA 0.538 4.666 4.340 -0.353 0.000 0.286 78 L C -0.523 176.397 176.870 0.083 0.000 1.023 78 L CA -0.036 54.868 54.840 0.108 0.000 0.812 78 L CB 1.679 43.850 42.059 0.186 0.000 1.223 78 L HN 0.677 nan 8.230 nan 0.000 0.421 79 D N 4.523 124.957 120.400 0.056 0.000 2.464 79 D HA 0.300 4.728 4.640 -0.353 0.000 0.243 79 D C -0.518 175.796 176.300 0.023 0.000 1.104 79 D CA -0.270 53.779 54.000 0.081 0.000 0.883 79 D CB 0.596 41.460 40.800 0.108 0.000 1.050 79 D HN 0.288 nan 8.370 nan 0.000 0.524 80 L N 2.842 124.035 121.223 -0.050 0.000 2.281 80 L HA 0.480 4.608 4.340 -0.353 0.000 0.285 80 L C 1.308 178.101 176.870 -0.128 0.000 1.074 80 L CA -0.589 54.159 54.840 -0.154 0.000 0.817 80 L CB 1.189 43.034 42.059 -0.357 0.000 1.168 80 L HN 0.691 nan 8.230 nan 0.000 0.434 81 G N 2.337 111.068 108.800 -0.115 0.000 2.368 81 G HA2 -0.258 3.490 3.960 -0.353 0.000 0.290 81 G HA3 -0.258 3.490 3.960 -0.353 0.000 0.290 81 G C 0.734 175.549 174.900 -0.141 0.000 1.098 81 G CA 0.073 45.092 45.100 -0.134 0.000 1.073 81 G HN 0.998 nan 8.290 nan 0.000 0.511 82 C N -0.401 118.859 119.300 -0.068 0.000 2.481 82 C HA 0.514 4.763 4.460 -0.353 0.000 0.275 82 C C 2.674 177.608 174.990 -0.094 0.000 1.419 82 C CA 0.591 59.582 59.018 -0.046 0.000 1.773 82 C CB -1.212 26.592 27.740 0.108 0.000 1.862 82 C HN 2.470 nan 8.230 nan 0.000 0.530 83 G N 1.694 110.428 108.800 -0.109 0.000 2.634 83 G HA2 -0.391 3.357 3.960 -0.353 0.000 0.309 83 G HA3 -0.391 3.357 3.960 -0.353 0.000 0.309 83 G C 0.923 175.743 174.900 -0.133 0.000 1.265 83 G CA 0.981 46.014 45.100 -0.111 0.000 0.998 83 G HN 0.520 nan 8.290 nan 0.000 0.551 84 R N 1.253 121.694 120.500 -0.098 0.000 2.148 84 R HA 0.324 4.452 4.340 -0.353 0.000 0.227 84 R C 2.111 178.354 176.300 -0.096 0.000 1.103 84 R CA 1.760 57.802 56.100 -0.097 0.000 0.983 84 R CB -0.233 30.056 30.300 -0.019 0.000 0.874 84 R HN 2.005 nan 8.270 nan 0.000 0.451 85 G N -1.669 107.129 108.800 -0.003 0.000 2.148 85 G HA2 -0.162 3.587 3.960 -0.353 0.000 0.157 85 G HA3 -0.162 3.587 3.960 -0.353 0.000 0.157 85 G C 0.784 175.882 174.900 0.330 0.000 1.012 85 G CA -0.160 45.046 45.100 0.176 0.000 0.677 85 G HN 0.421 nan 8.290 nan 0.000 0.506 86 G N 0.055 109.003 108.800 0.246 0.000 2.440 86 G HA2 -0.135 3.614 3.960 -0.353 0.000 0.218 86 G HA3 -0.135 3.614 3.960 -0.353 0.000 0.218 86 G C 1.448 176.620 174.900 0.454 0.000 1.154 86 G CA 1.763 47.050 45.100 0.312 0.000 0.767 86 G HN 0.427 nan 8.290 nan 0.000 0.552 87 W N 1.098 122.465 121.300 0.110 0.000 2.418 87 W HA 0.169 4.604 4.660 -0.374 0.000 0.292 87 W C 2.952 179.549 176.519 0.129 0.000 1.213 87 W CA 0.641 58.047 57.345 0.101 0.000 1.283 87 W CB -0.966 28.523 29.460 0.049 0.000 1.119 87 W HN 0.155 nan 8.180 nan 0.000 0.542 88 S N -0.794 115.105 115.700 0.332 0.000 2.368 88 S HA -0.205 4.054 4.470 -0.353 0.000 0.225 88 S C 1.660 176.278 174.600 0.030 0.000 1.030 88 S CA 1.382 59.645 58.200 0.105 0.000 0.999 88 S CB -0.700 62.517 63.200 0.029 0.000 0.844 88 S HN 0.286 nan 8.310 nan 0.000 0.459 89 Y N -0.672 119.773 120.300 0.241 0.000 2.314 89 Y HA -0.087 4.305 4.550 -0.263 0.000 0.293 89 Y C 2.264 178.247 175.900 0.138 0.000 1.129 89 Y CA 1.069 59.278 58.100 0.182 0.000 1.201 89 Y CB -0.282 38.308 38.460 0.217 0.000 0.999 89 Y HN 0.299 nan 8.280 nan 0.000 0.541 90 Y N 0.379 120.807 120.300 0.212 0.000 2.145 90 Y HA -0.310 4.028 4.550 -0.355 0.000 0.286 90 Y C 2.407 178.313 175.900 0.010 0.000 1.145 90 Y CA 1.356 59.509 58.100 0.088 0.000 1.148 90 Y CB -0.583 37.894 38.460 0.028 0.000 0.981 90 Y HN 0.055 nan 8.280 nan 0.000 0.507 91 A N 0.549 123.405 122.820 0.060 0.000 1.902 91 A HA -0.146 3.962 4.320 -0.353 0.000 0.217 91 A C 2.405 179.913 177.584 -0.127 0.000 1.181 91 A CA 1.924 53.912 52.037 -0.081 0.000 0.623 91 A CB -1.556 17.439 19.000 -0.008 0.000 0.818 91 A HN 0.624 nan 8.150 nan 0.000 0.443 92 A N -0.330 122.454 122.820 -0.060 0.000 2.024 92 A HA 0.158 4.267 4.320 -0.353 0.000 0.220 92 A C 2.327 179.875 177.584 -0.060 0.000 1.164 92 A CA 1.925 53.930 52.037 -0.053 0.000 0.643 92 A CB -0.759 18.246 19.000 0.007 0.000 0.806 92 A HN 1.097 nan 8.150 nan 0.000 0.451 93 A N -1.260 121.509 122.820 -0.084 0.000 2.167 93 A HA 0.109 4.218 4.320 -0.353 0.000 0.214 93 A C 0.933 178.423 177.584 -0.156 0.000 1.151 93 A CA 0.252 52.227 52.037 -0.104 0.000 0.735 93 A CB -0.091 18.846 19.000 -0.106 0.000 0.802 93 A HN 0.480 nan 8.150 nan 0.000 0.467 94 Q N 0.439 120.112 119.800 -0.212 0.000 2.288 94 Q HA 0.111 4.240 4.340 -0.353 0.000 0.254 94 Q C 1.055 176.991 176.000 -0.107 0.000 0.932 94 Q CA -0.193 55.500 55.803 -0.183 0.000 0.902 94 Q CB 1.049 29.629 28.738 -0.262 0.000 1.203 94 Q HN 0.558 nan 8.270 nan 0.000 0.415 95 K N 2.075 122.434 120.400 -0.068 0.000 2.211 95 K HA -0.135 3.973 4.320 -0.353 0.000 0.203 95 K C 0.411 176.983 176.600 -0.047 0.000 1.050 95 K CA 1.351 57.608 56.287 -0.051 0.000 0.945 95 K CB 0.327 32.806 32.500 -0.034 0.000 0.732 95 K HN 0.447 nan 8.250 nan 0.000 0.451 96 E N 1.289 121.462 120.200 -0.045 0.000 2.481 96 E HA 0.047 4.185 4.350 -0.353 0.000 0.195 96 E C -0.065 176.506 176.600 -0.049 0.000 1.047 96 E CA 0.050 56.427 56.400 -0.038 0.000 0.867 96 E CB 0.429 30.115 29.700 -0.023 0.000 0.858 96 E HN 0.063 nan 8.360 nan 0.000 0.513 97 V N 1.748 121.622 119.914 -0.067 0.000 2.498 97 V HA 0.092 4.000 4.120 -0.353 0.000 0.279 97 V C 1.207 177.260 176.094 -0.068 0.000 1.048 97 V CA 0.181 62.439 62.300 -0.071 0.000 0.967 97 V CB 1.402 33.169 31.823 -0.093 0.000 0.988 97 V HN 0.110 nan 8.190 nan 0.000 0.473 98 M N 2.738 122.303 119.600 -0.059 0.000 2.447 98 M HA 0.135 4.403 4.480 -0.353 0.000 0.266 98 M C 0.506 176.761 176.300 -0.075 0.000 1.120 98 M CA 0.638 55.902 55.300 -0.060 0.000 1.166 98 M CB 0.555 33.129 32.600 -0.043 0.000 1.349 98 M HN 0.802 nan 8.290 nan 0.000 0.463 99 S N -1.109 114.546 115.700 -0.075 0.000 2.567 99 S HA 0.642 4.900 4.470 -0.353 0.000 0.270 99 S C -1.017 173.523 174.600 -0.100 0.000 1.152 99 S CA -1.119 57.024 58.200 -0.096 0.000 0.835 99 S CB 2.029 65.181 63.200 -0.080 0.000 1.115 99 S HN -0.082 nan 8.310 nan 0.000 0.459 100 V N 1.423 121.246 119.914 -0.151 0.000 2.577 100 V HA 0.587 4.495 4.120 -0.353 0.000 0.303 100 V C -0.818 175.128 176.094 -0.247 0.000 1.042 100 V CA -0.656 61.538 62.300 -0.177 0.000 0.872 100 V CB 1.774 33.463 31.823 -0.223 0.000 0.998 100 V HN 0.913 nan 8.190 nan 0.000 0.423 101 K N 3.094 123.376 120.400 -0.196 0.000 2.450 101 K HA 0.661 4.770 4.320 -0.353 0.000 0.257 101 K C 0.043 176.449 176.600 -0.322 0.000 0.953 101 K CA -0.400 55.711 56.287 -0.293 0.000 0.844 101 K CB 2.314 34.707 32.500 -0.179 0.000 1.103 101 K HN 0.891 nan 8.250 nan 0.000 0.429 102 G N 2.646 111.213 108.800 -0.388 0.000 2.368 102 G HA2 0.445 4.193 3.960 -0.353 0.000 0.320 102 G HA3 0.445 4.193 3.960 -0.353 0.000 0.320 102 G C -1.267 173.497 174.900 -0.227 0.000 1.158 102 G CA -0.316 44.697 45.100 -0.145 0.000 0.912 102 G HN 0.423 nan 8.290 nan 0.000 0.456 103 Y N 0.599 120.931 120.300 0.054 0.000 2.393 103 Y HA 0.712 5.077 4.550 -0.308 0.000 0.341 103 Y C 0.671 176.558 175.900 -0.021 0.000 0.988 103 Y CA -0.535 57.582 58.100 0.029 0.000 1.078 103 Y CB 3.097 41.551 38.460 -0.010 0.000 1.203 103 Y HN 0.570 nan 8.280 nan 0.000 0.453 104 T N 2.546 117.179 114.554 0.131 0.000 2.853 104 T HA 0.314 4.452 4.350 -0.353 0.000 0.311 104 T C 0.368 175.071 174.700 0.006 0.000 1.307 104 T CA -0.542 61.569 62.100 0.019 0.000 1.019 104 T CB 1.107 69.959 68.868 -0.027 0.000 1.264 104 T HN 0.707 nan 8.240 nan 0.000 0.497 105 L N 2.253 123.454 121.223 -0.037 0.000 2.027 105 L HA 0.195 4.324 4.340 -0.353 0.000 0.206 105 L C 1.954 178.811 176.870 -0.022 0.000 1.074 105 L CA 1.441 56.261 54.840 -0.033 0.000 0.745 105 L CB -0.569 41.458 42.059 -0.054 0.000 0.898 105 L HN 1.106 nan 8.230 nan 0.000 0.433 106 G N 0.492 109.272 108.800 -0.034 0.000 2.273 106 G HA2 -0.288 3.460 3.960 -0.353 0.000 0.280 106 G HA3 -0.288 3.460 3.960 -0.353 0.000 0.280 106 G C 0.690 175.572 174.900 -0.030 0.000 1.047 106 G CA 0.586 45.663 45.100 -0.037 0.000 0.869 106 G HN 0.618 nan 8.290 nan 0.000 0.502 107 I N -2.486 118.069 120.570 -0.024 0.000 3.251 107 I HA 0.317 4.275 4.170 -0.353 0.000 0.277 107 I C 0.775 176.880 176.117 -0.019 0.000 1.268 107 I CA 0.570 61.860 61.300 -0.018 0.000 1.449 107 I CB 0.012 38.006 38.000 -0.010 0.000 1.083 107 I HN 0.435 nan 8.210 nan 0.000 0.464 108 E N 1.508 121.695 120.200 -0.022 0.000 2.234 108 E HA 0.570 4.708 4.350 -0.353 0.000 0.266 108 E C 0.490 177.058 176.600 -0.054 0.000 0.877 108 E CA -0.496 55.885 56.400 -0.031 0.000 0.758 108 E CB 1.927 31.625 29.700 -0.003 0.000 1.170 108 E HN 0.163 nan 8.360 nan 0.000 0.415 109 G N 3.460 112.202 108.800 -0.097 0.000 2.634 109 G HA2 -0.436 3.312 3.960 -0.353 0.000 0.318 109 G HA3 -0.436 3.312 3.960 -0.353 0.000 0.318 109 G C 0.584 175.373 174.900 -0.185 0.000 1.207 109 G CA 0.834 45.818 45.100 -0.193 0.000 0.987 109 G HN 0.842 nan 8.290 nan 0.000 0.547 110 H N 1.238 120.288 119.070 -0.034 0.000 2.568 110 H HA 0.275 4.618 4.556 -0.355 0.000 0.281 110 H C 1.969 177.269 175.328 -0.048 0.000 1.028 110 H CA 1.362 57.388 56.048 -0.036 0.000 1.199 110 H CB 0.291 30.039 29.762 -0.024 0.000 1.352 110 H HN 0.426 nan 8.280 nan 0.000 0.605 111 E N 0.217 120.432 120.200 0.025 0.000 2.583 111 E HA 0.131 4.269 4.350 -0.353 0.000 0.213 111 E C -0.296 176.268 176.600 -0.059 0.000 0.989 111 E CA -0.095 56.298 56.400 -0.011 0.000 0.991 111 E CB 0.430 30.127 29.700 -0.005 0.000 1.040 111 E HN 0.245 nan 8.360 nan 0.000 0.481 112 K N 0.942 121.294 120.400 -0.079 0.000 2.098 112 K HA 0.340 4.448 4.320 -0.353 0.000 0.257 112 K C -2.491 173.995 176.600 -0.189 0.000 0.999 112 K CA -2.091 54.122 56.287 -0.122 0.000 0.924 112 K CB 0.449 32.880 32.500 -0.115 0.000 1.028 112 K HN -0.112 nan 8.250 nan 0.000 0.466 113 P HA -0.002 nan 4.420 nan 0.000 0.265 113 P C -0.762 176.317 177.300 -0.369 0.000 1.193 113 P CA 0.502 63.255 63.100 -0.578 0.000 0.765 113 P CB 0.317 31.378 31.700 -1.066 0.000 0.823 114 I N 3.389 123.827 120.570 -0.221 0.000 2.330 114 I HA 0.220 4.178 4.170 -0.353 0.000 0.289 114 I C 0.856 177.096 176.117 0.205 0.000 1.001 114 I CA -0.635 60.644 61.300 -0.036 0.000 1.193 114 I CB 0.561 38.566 38.000 0.008 0.000 1.345 114 I HN 0.370 nan 8.210 nan 0.000 0.461 115 H N 6.843 125.975 119.070 0.104 0.000 2.815 115 H HA 0.337 4.692 4.556 -0.335 0.000 0.350 115 H C -0.191 175.159 175.328 0.037 0.000 1.080 115 H CA -0.371 55.810 56.048 0.222 0.000 1.433 115 H CB 0.883 30.735 29.762 0.151 0.000 1.432 115 H HN 0.332 nan 8.280 nan 0.000 0.592 116 M N 1.469 121.089 119.600 0.033 0.000 2.667 116 M HA 0.136 4.404 4.480 -0.353 0.000 0.286 116 M C -0.431 175.636 176.300 -0.388 0.000 1.270 116 M CA -0.824 54.283 55.300 -0.321 0.000 0.826 116 M CB 2.109 34.291 32.600 -0.696 0.000 1.743 116 M HN 0.570 nan 8.290 nan 0.000 0.460 117 Q N 0.323 119.867 119.800 -0.426 0.000 2.182 117 Q HA 0.213 4.341 4.340 -0.353 0.000 0.270 117 Q C -0.005 175.938 176.000 -0.096 0.000 0.861 117 Q CA -0.236 55.228 55.803 -0.565 0.000 1.098 117 Q CB 0.237 28.567 28.738 -0.680 0.000 1.188 117 Q HN 0.827 nan 8.270 nan 0.000 0.464 118 T N -2.369 112.142 114.554 -0.071 0.000 2.766 118 T HA 0.270 4.409 4.350 -0.353 0.000 0.295 118 T C 0.313 175.146 174.700 0.221 0.000 1.024 118 T CA -0.887 61.237 62.100 0.039 0.000 1.018 118 T CB 0.727 69.570 68.868 -0.041 0.000 1.002 118 T HN 0.203 nan 8.240 nan 0.000 0.532 119 L N 1.959 123.271 121.223 0.148 0.000 2.628 119 L HA 0.369 4.497 4.340 -0.353 0.000 0.274 119 L C 1.388 178.325 176.870 0.111 0.000 1.209 119 L CA 1.985 56.897 54.840 0.120 0.000 0.930 119 L CB -0.742 41.345 42.059 0.046 0.000 1.183 119 L HN 1.208 nan 8.230 nan 0.000 0.492 120 G N 4.288 113.107 108.800 0.030 0.000 2.141 120 G HA2 -0.297 3.451 3.960 -0.353 0.000 0.242 120 G HA3 -0.297 3.451 3.960 -0.353 0.000 0.242 120 G C 0.744 175.619 174.900 -0.041 0.000 0.982 120 G CA 0.547 45.607 45.100 -0.067 0.000 0.662 120 G HN 1.043 nan 8.290 nan 0.000 0.527 121 W N 1.615 122.972 121.300 0.095 0.000 2.331 121 W HA -0.232 4.211 4.660 -0.363 0.000 0.291 121 W C 1.515 178.046 176.519 0.020 0.000 1.214 121 W CA 1.385 58.835 57.345 0.175 0.000 1.228 121 W CB -1.104 28.459 29.460 0.172 0.000 1.135 121 W HN 0.650 nan 8.180 nan 0.000 0.537 122 N N 2.340 120.506 118.700 -0.890 0.000 2.512 122 N HA -0.112 4.416 4.740 -0.353 0.000 0.183 122 N C 1.691 176.957 175.510 -0.407 0.000 1.073 122 N CA 1.505 54.025 53.050 -0.882 0.000 0.911 122 N CB -0.749 36.988 38.487 -1.249 0.000 0.964 122 N HN 0.446 nan 8.380 nan 0.000 0.447 123 I N -3.019 117.369 120.570 -0.304 0.000 3.928 123 I HA 0.337 4.295 4.170 -0.353 0.000 0.335 123 I C -0.652 175.330 176.117 -0.225 0.000 1.325 123 I CA -0.605 60.562 61.300 -0.222 0.000 1.107 123 I CB 0.307 38.197 38.000 -0.183 0.000 1.014 123 I HN -0.159 nan 8.210 nan 0.000 0.400 124 V N 2.264 122.020 119.914 -0.263 0.000 2.439 124 V HA 0.392 4.300 4.120 -0.353 0.000 0.282 124 V C -0.040 175.780 176.094 -0.456 0.000 1.039 124 V CA -0.418 61.617 62.300 -0.442 0.000 0.913 124 V CB 1.234 32.658 31.823 -0.665 0.000 0.983 124 V HN 0.253 nan 8.190 nan 0.000 0.460 125 K N 4.466 124.571 120.400 -0.492 0.000 2.376 125 K HA 0.623 4.731 4.320 -0.353 0.000 0.257 125 K C -1.522 174.807 176.600 -0.451 0.000 0.939 125 K CA -0.411 55.663 56.287 -0.355 0.000 0.809 125 K CB 1.963 34.345 32.500 -0.197 0.000 1.121 125 K HN 0.408 nan 8.250 nan 0.000 0.425 126 F N 1.750 121.652 119.950 -0.079 0.000 2.450 126 F HA 0.415 4.868 4.527 -0.124 0.000 0.332 126 F C 0.219 175.977 175.800 -0.070 0.000 1.093 126 F CA -0.739 57.206 58.000 -0.090 0.000 1.003 126 F CB 1.677 40.696 39.000 0.033 0.000 1.151 126 F HN 0.221 nan 8.300 nan 0.000 0.474 127 K N 2.619 123.082 120.400 0.104 0.000 2.579 127 K HA 0.257 4.365 4.320 -0.353 0.000 0.250 127 K C -1.212 175.482 176.600 0.156 0.000 0.952 127 K CA -0.625 55.743 56.287 0.134 0.000 0.857 127 K CB 1.061 33.677 32.500 0.194 0.000 1.123 127 K HN 0.647 nan 8.250 nan 0.000 0.433 128 D N 2.385 122.850 120.400 0.108 0.000 2.398 128 D HA 0.125 4.554 4.640 -0.353 0.000 0.247 128 D C -0.242 176.102 176.300 0.074 0.000 1.227 128 D CA 0.413 54.448 54.000 0.059 0.000 0.980 128 D CB 0.677 41.485 40.800 0.014 0.000 1.106 128 D HN 0.518 nan 8.370 nan 0.000 0.493 129 K N -0.365 120.060 120.400 0.042 0.000 3.069 129 K HA -0.131 3.977 4.320 -0.353 0.000 0.267 129 K C -0.737 175.895 176.600 0.054 0.000 1.082 129 K CA 0.429 56.738 56.287 0.037 0.000 0.782 129 K CB -2.540 29.980 32.500 0.033 0.000 1.230 129 K HN 0.254 nan 8.250 nan 0.000 0.488 130 S N 1.477 117.220 115.700 0.072 0.000 2.433 130 S HA 0.251 4.509 4.470 -0.353 0.000 0.310 130 S C -0.007 174.595 174.600 0.003 0.000 1.097 130 S CA -0.838 57.407 58.200 0.076 0.000 1.103 130 S CB 1.486 64.806 63.200 0.200 0.000 0.992 130 S HN 0.261 nan 8.310 nan 0.000 0.469 131 N N 2.738 121.428 118.700 -0.017 0.000 2.439 131 N HA 0.122 4.650 4.740 -0.353 0.000 0.249 131 N C 0.970 176.440 175.510 -0.068 0.000 1.003 131 N CA -0.665 52.341 53.050 -0.073 0.000 0.942 131 N CB 1.220 39.699 38.487 -0.013 0.000 1.115 131 N HN 0.434 nan 8.380 nan 0.000 0.505 132 V N 2.225 122.026 119.914 -0.188 0.000 3.078 132 V HA 0.001 3.909 4.120 -0.353 0.000 0.265 132 V C 1.484 177.717 176.094 0.231 0.000 1.122 132 V CA 1.160 63.429 62.300 -0.051 0.000 1.141 132 V CB -1.254 30.410 31.823 -0.266 0.000 0.735 132 V HN 0.512 nan 8.190 nan 0.000 0.498 133 F N 2.085 122.114 119.950 0.130 0.000 2.416 133 F HA -0.033 4.285 4.527 -0.348 0.000 0.296 133 F C 2.655 178.516 175.800 0.101 0.000 1.099 133 F CA 1.021 59.097 58.000 0.127 0.000 1.427 133 F CB -0.104 38.941 39.000 0.076 0.000 1.079 133 F HN 0.386 nan 8.300 nan 0.000 0.536 134 T N -2.634 112.065 114.554 0.242 0.000 3.040 134 T HA 0.162 4.300 4.350 -0.353 0.000 0.252 134 T C 0.817 175.572 174.700 0.091 0.000 1.064 134 T CA -0.130 62.053 62.100 0.139 0.000 1.110 134 T CB -0.168 68.758 68.868 0.097 0.000 0.921 134 T HN -0.066 nan 8.240 nan 0.000 0.480 135 M N 3.345 123.004 119.600 0.099 0.000 2.252 135 M HA 0.216 4.485 4.480 -0.353 0.000 0.329 135 M C -2.036 174.249 176.300 -0.024 0.000 1.101 135 M CA -1.423 53.903 55.300 0.044 0.000 1.117 135 M CB 0.062 32.707 32.600 0.075 0.000 1.563 135 M HN 0.104 nan 8.290 nan 0.000 0.445 136 P HA 0.089 nan 4.420 nan 0.000 0.274 136 P C -0.555 176.464 177.300 -0.469 0.000 1.231 136 P CA -0.364 62.610 63.100 -0.210 0.000 0.790 136 P CB 0.223 31.837 31.700 -0.143 0.000 0.951 137 T N -0.848 113.274 114.554 -0.721 0.000 2.813 137 T HA 0.371 4.510 4.350 -0.353 0.000 0.297 137 T C 0.087 174.437 174.700 -0.583 0.000 1.036 137 T CA -0.491 60.827 62.100 -1.303 0.000 1.044 137 T CB 0.566 68.848 68.868 -0.977 0.000 0.993 137 T HN 0.627 nan 8.240 nan 0.000 0.535 138 E N 0.301 120.267 120.200 -0.390 0.000 2.393 138 E HA 0.587 4.726 4.350 -0.353 0.000 0.273 138 E C -3.078 173.613 176.600 0.152 0.000 0.918 138 E CA -2.698 53.681 56.400 -0.035 0.000 0.773 138 E CB 1.552 31.307 29.700 0.093 0.000 1.275 138 E HN 0.414 nan 8.360 nan 0.000 0.451 139 P HA 0.070 nan 4.420 nan 0.000 0.274 139 P C -0.642 176.775 177.300 0.196 0.000 1.237 139 P CA -0.187 62.967 63.100 0.089 0.000 0.793 139 P CB 1.007 32.673 31.700 -0.056 0.000 0.977 140 S N -0.557 115.268 115.700 0.207 0.000 2.570 140 S HA 0.374 4.632 4.470 -0.353 0.000 0.270 140 S C -0.095 174.581 174.600 0.127 0.000 1.149 140 S CA -0.664 57.640 58.200 0.174 0.000 0.837 140 S CB 1.452 64.787 63.200 0.226 0.000 1.124 140 S HN 0.308 nan 8.310 nan 0.000 0.465 141 D N 0.951 121.408 120.400 0.094 0.000 2.324 141 D HA 0.179 4.607 4.640 -0.353 0.000 0.212 141 D C -0.146 176.202 176.300 0.080 0.000 0.984 141 D CA 1.002 55.046 54.000 0.073 0.000 0.885 141 D CB 0.421 41.246 40.800 0.043 0.000 0.996 141 D HN 0.627 nan 8.370 nan 0.000 0.505 142 T N 1.428 116.034 114.554 0.088 0.000 2.890 142 T HA 0.387 4.525 4.350 -0.353 0.000 0.295 142 T C -0.851 173.932 174.700 0.139 0.000 0.993 142 T CA -0.552 61.605 62.100 0.094 0.000 0.979 142 T CB 2.070 70.964 68.868 0.042 0.000 0.967 142 T HN -0.144 nan 8.240 nan 0.000 0.441 143 L N 5.445 126.789 121.223 0.202 0.000 2.276 143 L HA 0.644 4.772 4.340 -0.353 0.000 0.286 143 L C -1.310 175.729 176.870 0.283 0.000 1.024 143 L CA -0.495 54.489 54.840 0.239 0.000 0.826 143 L CB 0.342 42.561 42.059 0.266 0.000 1.211 143 L HN 0.582 nan 8.230 nan 0.000 0.422 144 L N 5.040 126.407 121.223 0.241 0.000 2.334 144 L HA 0.672 4.800 4.340 -0.353 0.000 0.276 144 L C -0.727 176.310 176.870 0.278 0.000 1.014 144 L CA -0.670 54.371 54.840 0.336 0.000 0.815 144 L CB 1.905 44.218 42.059 0.424 0.000 1.268 144 L HN 0.696 nan 8.230 nan 0.000 0.428 145 C N 1.658 121.156 119.300 0.329 0.000 2.599 145 C HA 0.370 4.618 4.460 -0.353 0.000 0.354 145 C C -0.364 174.695 174.990 0.114 0.000 1.092 145 C CA -0.503 58.599 59.018 0.140 0.000 1.280 145 C CB 1.106 28.916 27.740 0.117 0.000 1.829 145 C HN 0.912 nan 8.230 nan 0.000 0.454 146 D N 4.344 124.661 120.400 -0.139 0.000 2.772 146 D HA 0.389 4.817 4.640 -0.353 0.000 0.272 146 D C 0.074 176.285 176.300 -0.148 0.000 1.314 146 D CA 0.034 53.884 54.000 -0.250 0.000 0.835 146 D CB -0.078 40.152 40.800 -0.950 0.000 1.080 146 D HN 0.661 nan 8.370 nan 0.000 0.482 147 I N 0.146 120.676 120.570 -0.066 0.000 2.396 147 I HA 0.598 4.556 4.170 -0.353 0.000 0.292 147 I C 0.661 176.781 176.117 0.006 0.000 0.999 147 I CA -0.332 60.944 61.300 -0.040 0.000 1.310 147 I CB 1.909 39.889 38.000 -0.034 0.000 1.404 147 I HN 0.152 nan 8.210 nan 0.000 0.496 148 G N 5.038 113.845 108.800 0.011 0.000 1.873 148 G HA2 0.014 3.763 3.960 -0.353 0.000 0.199 148 G HA3 0.014 3.763 3.960 -0.353 0.000 0.199 148 G C -1.198 173.721 174.900 0.031 0.000 1.821 148 G CA -0.786 44.331 45.100 0.028 0.000 0.955 148 G HN 0.632 nan 8.290 nan 0.000 0.616 149 E N 2.257 122.483 120.200 0.043 0.000 2.167 149 E HA 0.511 4.649 4.350 -0.353 0.000 0.284 149 E C 0.575 177.210 176.600 0.058 0.000 1.016 149 E CA -0.455 55.971 56.400 0.043 0.000 0.817 149 E CB 0.712 30.435 29.700 0.038 0.000 1.080 149 E HN 0.306 nan 8.360 nan 0.000 0.397 150 S N 2.362 118.105 115.700 0.071 0.000 2.566 150 S HA 0.099 4.358 4.470 -0.353 0.000 0.280 150 S C -0.225 174.421 174.600 0.077 0.000 1.343 150 S CA -0.039 58.218 58.200 0.095 0.000 1.036 150 S CB 1.018 64.288 63.200 0.117 0.000 0.866 150 S HN 0.497 nan 8.310 nan 0.000 0.526 151 S N 0.295 116.047 115.700 0.087 0.000 2.546 151 S HA 0.352 4.611 4.470 -0.353 0.000 0.272 151 S C 0.929 175.569 174.600 0.068 0.000 1.140 151 S CA -0.289 57.948 58.200 0.061 0.000 0.920 151 S CB 1.248 64.477 63.200 0.050 0.000 1.083 151 S HN 0.735 nan 8.310 nan 0.000 0.476 152 S N 3.127 118.846 115.700 0.031 0.000 2.442 152 S HA -0.060 4.199 4.470 -0.353 0.000 0.236 152 S C 0.721 175.340 174.600 0.030 0.000 1.007 152 S CA 0.660 58.867 58.200 0.011 0.000 0.965 152 S CB -0.511 62.669 63.200 -0.033 0.000 0.773 152 S HN 0.665 nan 8.310 nan 0.000 0.504 153 N N 3.301 122.025 118.700 0.039 0.000 2.401 153 N HA 0.223 4.751 4.740 -0.353 0.000 0.255 153 N C -1.727 173.834 175.510 0.085 0.000 1.110 153 N CA -2.054 51.025 53.050 0.047 0.000 0.949 153 N CB 1.441 39.944 38.487 0.025 0.000 1.110 153 N HN 0.118 nan 8.380 nan 0.000 0.490 154 P HA -0.124 nan 4.420 nan 0.000 0.220 154 P C 1.458 178.822 177.300 0.108 0.000 1.148 154 P CA 0.508 63.757 63.100 0.248 0.000 0.803 154 P CB 0.583 32.498 31.700 0.358 0.000 0.782 155 L N -0.638 120.603 121.223 0.029 0.000 2.093 155 L HA -0.084 4.044 4.340 -0.353 0.000 0.208 155 L C 2.729 179.542 176.870 -0.095 0.000 1.085 155 L CA 1.343 56.137 54.840 -0.078 0.000 0.755 155 L CB -1.627 40.412 42.059 -0.034 0.000 0.904 155 L HN -0.174 nan 8.230 nan 0.000 0.435 156 V N -0.645 119.248 119.914 -0.034 0.000 2.343 156 V HA -0.256 3.652 4.120 -0.353 0.000 0.247 156 V C 2.407 178.483 176.094 -0.030 0.000 1.051 156 V CA 1.503 63.788 62.300 -0.025 0.000 1.036 156 V CB -0.489 31.337 31.823 0.004 0.000 0.654 156 V HN 0.477 nan 8.190 nan 0.000 0.451 157 E N -0.114 120.085 120.200 -0.002 0.000 2.110 157 E HA -0.247 3.892 4.350 -0.353 0.000 0.193 157 E C 2.431 178.979 176.600 -0.086 0.000 0.988 157 E CA 1.118 57.528 56.400 0.017 0.000 0.804 157 E CB -0.207 29.571 29.700 0.130 0.000 0.745 157 E HN 0.455 nan 8.360 nan 0.000 0.458 158 R N 1.045 121.370 120.500 -0.291 0.000 2.073 158 R HA -0.179 3.950 4.340 -0.353 0.000 0.234 158 R C 1.636 177.787 176.300 -0.248 0.000 1.134 158 R CA 1.913 57.710 56.100 -0.505 0.000 0.952 158 R CB -0.060 29.673 30.300 -0.945 0.000 0.850 158 R HN 0.061 nan 8.270 nan 0.000 0.433 159 D N 0.010 120.300 120.400 -0.183 0.000 2.104 159 D HA -0.153 4.275 4.640 -0.353 0.000 0.194 159 D C 2.117 178.365 176.300 -0.087 0.000 0.994 159 D CA 1.289 55.218 54.000 -0.119 0.000 0.830 159 D CB -0.186 40.561 40.800 -0.087 0.000 0.959 159 D HN 0.266 nan 8.370 nan 0.000 0.452 160 R N -0.041 120.425 120.500 -0.056 0.000 2.081 160 R HA -0.060 4.068 4.340 -0.353 0.000 0.235 160 R C 2.330 178.624 176.300 -0.010 0.000 1.131 160 R CA 1.502 57.595 56.100 -0.010 0.000 0.960 160 R CB -0.430 29.885 30.300 0.025 0.000 0.856 160 R HN 0.163 nan 8.270 nan 0.000 0.436 161 T N 1.071 115.604 114.554 -0.035 0.000 2.708 161 T HA -0.124 4.014 4.350 -0.353 0.000 0.266 161 T C 1.855 176.531 174.700 -0.040 0.000 1.037 161 T CA 1.176 63.256 62.100 -0.033 0.000 1.146 161 T CB -0.043 68.792 68.868 -0.055 0.000 0.865 161 T HN 0.087 nan 8.240 nan 0.000 0.435 162 M N 0.931 120.488 119.600 -0.071 0.000 2.117 162 M HA -0.012 4.256 4.480 -0.353 0.000 0.262 162 M C 2.298 178.551 176.300 -0.078 0.000 1.065 162 M CA 1.436 56.694 55.300 -0.071 0.000 1.114 162 M CB -0.942 31.604 32.600 -0.089 0.000 1.361 162 M HN 0.110 nan 8.290 nan 0.000 0.408 163 K N 0.493 120.820 120.400 -0.123 0.000 2.032 163 K HA -0.089 4.019 4.320 -0.353 0.000 0.209 163 K C 1.845 178.309 176.600 -0.227 0.000 1.048 163 K CA 1.254 57.389 56.287 -0.254 0.000 0.927 163 K CB -0.390 31.901 32.500 -0.350 0.000 0.712 163 K HN 0.106 nan 8.250 nan 0.000 0.441 164 V N 0.942 120.844 119.914 -0.020 0.000 2.343 164 V HA -0.237 3.671 4.120 -0.353 0.000 0.247 164 V C 2.225 178.429 176.094 0.183 0.000 1.051 164 V CA 1.781 64.187 62.300 0.177 0.000 1.036 164 V CB -0.386 31.544 31.823 0.177 0.000 0.654 164 V HN 0.300 nan 8.190 nan 0.000 0.451 165 L N -0.631 120.660 121.223 0.113 0.000 2.109 165 L HA -0.152 3.976 4.340 -0.353 0.000 0.207 165 L C 2.531 179.525 176.870 0.206 0.000 1.086 165 L CA 1.469 56.412 54.840 0.172 0.000 0.760 165 L CB -0.567 41.535 42.059 0.073 0.000 0.910 165 L HN 0.358 nan 8.230 nan 0.000 0.437 166 E N 0.145 120.398 120.200 0.088 0.000 2.077 166 E HA -0.260 3.878 4.350 -0.353 0.000 0.193 166 E C 1.839 178.502 176.600 0.105 0.000 0.989 166 E CA 1.588 58.024 56.400 0.059 0.000 0.800 166 E CB -0.098 29.585 29.700 -0.029 0.000 0.746 166 E HN 0.376 nan 8.360 nan 0.000 0.452 167 N N -0.054 118.726 118.700 0.132 0.000 2.270 167 N HA -0.159 4.369 4.740 -0.353 0.000 0.181 167 N C 1.522 177.256 175.510 0.373 0.000 1.016 167 N CA 0.646 53.861 53.050 0.275 0.000 0.870 167 N CB -0.130 38.607 38.487 0.416 0.000 0.979 167 N HN 0.100 nan 8.380 nan 0.000 0.431 168 F N 1.591 121.659 119.950 0.197 0.000 2.095 168 F HA -0.092 4.220 4.527 -0.358 0.000 0.298 168 F C 2.249 178.129 175.800 0.133 0.000 1.104 168 F CA 1.696 59.789 58.000 0.154 0.000 1.232 168 F CB -0.639 38.434 39.000 0.123 0.000 0.987 168 F HN 0.156 nan 8.300 nan 0.000 0.475 169 E N 0.173 120.372 120.200 -0.002 0.000 2.118 169 E HA -0.294 3.845 4.350 -0.353 0.000 0.195 169 E C 2.518 179.056 176.600 -0.103 0.000 0.992 169 E CA 1.252 57.625 56.400 -0.045 0.000 0.804 169 E CB -0.276 29.527 29.700 0.172 0.000 0.741 169 E HN 0.448 nan 8.360 nan 0.000 0.458 170 R N -0.622 119.864 120.500 -0.023 0.000 2.083 170 R HA -0.173 3.956 4.340 -0.353 0.000 0.237 170 R C 1.803 177.959 176.300 -0.240 0.000 1.137 170 R CA 2.002 58.061 56.100 -0.068 0.000 0.951 170 R CB -0.296 30.014 30.300 0.017 0.000 0.851 170 R HN 0.269 nan 8.270 nan 0.000 0.434 171 W N 1.071 122.165 121.300 -0.344 0.000 2.518 171 W HA 0.064 4.510 4.660 -0.356 0.000 0.273 171 W C 0.707 176.758 176.519 -0.780 0.000 1.247 171 W CA 0.127 57.193 57.345 -0.465 0.000 1.288 171 W CB 0.181 29.517 29.460 -0.208 0.000 1.107 171 W HN -0.207 nan 8.180 nan 0.000 0.586 172 K N 1.910 121.931 120.400 -0.632 0.000 2.307 172 K HA -0.032 4.076 4.320 -0.353 0.000 0.285 172 K C -0.370 175.891 176.600 -0.564 0.000 1.073 172 K CA 0.526 56.336 56.287 -0.795 0.000 0.996 172 K CB -0.535 31.074 32.500 -1.485 0.000 0.994 172 K HN 0.055 nan 8.250 nan 0.000 0.452 173 H N 1.255 120.221 119.070 -0.173 0.000 2.523 173 H HA 0.041 4.383 4.556 -0.357 0.000 0.345 173 H C 1.775 177.071 175.328 -0.054 0.000 1.261 173 H CA -0.243 55.754 56.048 -0.086 0.000 1.343 173 H CB 1.133 30.870 29.762 -0.042 0.000 1.650 173 H HN 0.268 nan 8.280 nan 0.000 0.591 174 V N 0.103 120.109 119.914 0.154 0.000 2.332 174 V HA -0.267 3.641 4.120 -0.353 0.000 0.248 174 V C 1.484 177.630 176.094 0.086 0.000 1.055 174 V CA 2.117 64.479 62.300 0.102 0.000 1.038 174 V CB -0.648 31.223 31.823 0.080 0.000 0.651 174 V HN 0.710 nan 8.190 nan 0.000 0.450 175 N N 0.255 119.005 118.700 0.082 0.000 2.461 175 N HA -0.033 4.495 4.740 -0.353 0.000 0.188 175 N C 0.482 176.041 175.510 0.082 0.000 1.134 175 N CA 0.663 53.754 53.050 0.069 0.000 0.878 175 N CB -1.057 37.459 38.487 0.048 0.000 0.972 175 N HN 0.540 nan 8.380 nan 0.000 0.456 176 T N 0.981 115.590 114.554 0.092 0.000 2.848 176 T HA 0.053 4.191 4.350 -0.353 0.000 0.283 176 T C 0.749 175.520 174.700 0.118 0.000 0.919 176 T CA -0.092 62.066 62.100 0.097 0.000 1.071 176 T CB 0.909 69.810 68.868 0.054 0.000 0.912 176 T HN 0.176 nan 8.240 nan 0.000 0.570 177 E N 2.996 123.259 120.200 0.105 0.000 2.122 177 E HA 0.025 4.163 4.350 -0.353 0.000 0.190 177 E C 0.371 177.014 176.600 0.071 0.000 0.977 177 E CA 0.688 57.144 56.400 0.093 0.000 0.820 177 E CB 0.354 30.085 29.700 0.052 0.000 0.770 177 E HN 0.467 nan 8.360 nan 0.000 0.462 178 N N 0.156 118.895 118.700 0.064 0.000 2.321 178 N HA 0.341 4.870 4.740 -0.353 0.000 0.299 178 N C -0.940 174.629 175.510 0.097 0.000 1.048 178 N CA -0.441 52.590 53.050 -0.032 0.000 0.836 178 N CB 1.587 40.056 38.487 -0.031 0.000 1.269 178 N HN 0.023 nan 8.380 nan 0.000 0.486 179 F N -1.358 118.607 119.950 0.024 0.000 2.668 179 F HA 0.688 5.000 4.527 -0.357 0.000 0.309 179 F C -1.090 174.705 175.800 -0.009 0.000 1.117 179 F CA -1.108 56.930 58.000 0.063 0.000 0.951 179 F CB 1.388 40.500 39.000 0.187 0.000 1.323 179 F HN 0.421 nan 8.300 nan 0.000 0.451 180 C N 3.341 122.822 119.300 0.301 0.000 2.727 180 C HA 0.799 5.047 4.460 -0.353 0.000 0.369 180 C C -1.604 173.573 174.990 0.311 0.000 1.067 180 C CA -0.359 58.792 59.018 0.223 0.000 1.273 180 C CB 0.400 28.188 27.740 0.080 0.000 1.778 180 C HN 0.883 nan 8.230 nan 0.000 0.467 181 V N 5.598 125.643 119.914 0.218 0.000 2.540 181 V HA 0.485 4.393 4.120 -0.353 0.000 0.302 181 V C 0.080 176.281 176.094 0.177 0.000 1.035 181 V CA -0.791 61.579 62.300 0.116 0.000 0.873 181 V CB 1.694 33.326 31.823 -0.319 0.000 0.992 181 V HN 0.851 nan 8.190 nan 0.000 0.428 182 K N 2.765 123.247 120.400 0.136 0.000 2.447 182 K HA 0.329 4.437 4.320 -0.353 0.000 0.281 182 K C -0.846 175.641 176.600 -0.188 0.000 1.031 182 K CA -0.097 56.039 56.287 -0.252 0.000 1.019 182 K CB 0.834 33.247 32.500 -0.145 0.000 0.918 182 K HN 0.572 nan 8.250 nan 0.000 0.476 183 V N 7.638 127.390 119.914 -0.270 0.000 2.275 183 V HA 0.018 3.927 4.120 -0.353 0.000 0.272 183 V C 1.016 177.032 176.094 -0.129 0.000 1.028 183 V CA -0.523 61.695 62.300 -0.137 0.000 0.810 183 V CB 0.738 32.508 31.823 -0.088 0.000 1.043 183 V HN 0.828 nan 8.190 nan 0.000 0.453 184 L N 4.944 126.120 121.223 -0.078 0.000 2.012 184 L HA 0.083 4.212 4.340 -0.353 0.000 0.210 184 L C 1.369 178.253 176.870 0.023 0.000 1.073 184 L CA 2.422 57.249 54.840 -0.021 0.000 0.748 184 L CB 0.002 42.070 42.059 0.015 0.000 0.891 184 L HN 0.665 nan 8.230 nan 0.000 0.431 185 A N -0.834 121.974 122.820 -0.020 0.000 2.893 185 A HA 0.551 4.660 4.320 -0.353 0.000 0.333 185 A C -1.980 175.449 177.584 -0.258 0.000 1.152 185 A CA -0.814 51.158 52.037 -0.108 0.000 0.782 185 A CB 0.052 19.035 19.000 -0.028 0.000 1.108 185 A HN 0.274 nan 8.150 nan 0.000 0.469 186 P HA -0.136 nan 4.420 nan 0.000 0.229 186 P C 0.908 178.078 177.300 -0.217 0.000 1.160 186 P CA 1.016 64.016 63.100 -0.166 0.000 0.777 186 P CB -0.240 31.422 31.700 -0.063 0.000 0.814 187 Y N -1.892 118.196 120.300 -0.353 0.000 2.516 187 Y HA 0.132 4.470 4.550 -0.353 0.000 0.291 187 Y C 1.202 176.959 175.900 -0.238 0.000 1.131 187 Y CA -0.407 57.478 58.100 -0.358 0.000 1.281 187 Y CB -1.782 36.337 38.460 -0.568 0.000 1.013 187 Y HN -0.083 nan 8.280 nan 0.000 0.554 188 H N 3.185 121.973 119.070 -0.470 0.000 3.004 188 H HA 0.016 4.360 4.556 -0.353 0.000 0.316 188 H C -1.589 173.676 175.328 -0.106 0.000 1.014 188 H CA -1.138 54.766 56.048 -0.241 0.000 1.454 188 H CB 0.990 30.572 29.762 -0.299 0.000 1.472 188 H HN 0.161 nan 8.280 nan 0.000 0.571 189 P HA -0.186 nan 4.420 nan 0.000 0.216 189 P C 1.066 178.372 177.300 0.011 0.000 1.154 189 P CA 1.278 64.399 63.100 0.036 0.000 0.865 189 P CB 0.403 32.129 31.700 0.044 0.000 0.789 190 D N -1.194 119.212 120.400 0.010 0.000 2.144 190 D HA -0.100 4.328 4.640 -0.353 0.000 0.199 190 D C 1.976 178.253 176.300 -0.038 0.000 0.984 190 D CA 0.975 54.961 54.000 -0.024 0.000 0.834 190 D CB -0.701 40.071 40.800 -0.047 0.000 0.955 190 D HN 0.027 nan 8.370 nan 0.000 0.465 191 V N 1.506 121.399 119.914 -0.036 0.000 2.323 191 V HA -0.177 3.731 4.120 -0.353 0.000 0.244 191 V C 2.523 178.576 176.094 -0.067 0.000 1.041 191 V CA 0.793 63.057 62.300 -0.059 0.000 1.025 191 V CB -0.200 31.583 31.823 -0.067 0.000 0.656 191 V HN 0.163 nan 8.190 nan 0.000 0.451 192 I N 0.202 120.740 120.570 -0.053 0.000 2.151 192 I HA -0.239 3.719 4.170 -0.353 0.000 0.243 192 I C 2.683 178.766 176.117 -0.058 0.000 1.080 192 I CA 1.862 63.130 61.300 -0.053 0.000 1.339 192 I CB -1.074 36.908 38.000 -0.030 0.000 1.039 192 I HN 0.440 nan 8.210 nan 0.000 0.409 193 E N 1.558 121.731 120.200 -0.045 0.000 2.077 193 E HA -0.276 3.863 4.350 -0.353 0.000 0.193 193 E C 2.103 178.669 176.600 -0.057 0.000 0.989 193 E CA 1.671 58.044 56.400 -0.044 0.000 0.800 193 E CB 0.009 29.690 29.700 -0.032 0.000 0.746 193 E HN 0.321 nan 8.360 nan 0.000 0.452 194 K N 0.708 121.071 120.400 -0.062 0.000 2.026 194 K HA -0.077 4.031 4.320 -0.353 0.000 0.208 194 K C 2.429 178.970 176.600 -0.099 0.000 1.048 194 K CA 1.192 57.440 56.287 -0.066 0.000 0.929 194 K CB -0.582 31.885 32.500 -0.055 0.000 0.713 194 K HN 0.138 nan 8.250 nan 0.000 0.439 195 L N 0.672 121.811 121.223 -0.140 0.000 2.079 195 L HA -0.218 3.910 4.340 -0.353 0.000 0.210 195 L C 2.359 179.108 176.870 -0.201 0.000 1.081 195 L CA 1.713 56.402 54.840 -0.251 0.000 0.752 195 L CB -0.434 41.468 42.059 -0.262 0.000 0.896 195 L HN 0.359 nan 8.230 nan 0.000 0.433 196 E N -0.312 119.818 120.200 -0.117 0.000 2.077 196 E HA -0.219 3.919 4.350 -0.353 0.000 0.193 196 E C 2.365 178.925 176.600 -0.066 0.000 0.989 196 E CA 1.033 57.388 56.400 -0.075 0.000 0.800 196 E CB -0.023 29.642 29.700 -0.057 0.000 0.746 196 E HN 0.405 nan 8.360 nan 0.000 0.452 197 R N 0.322 120.776 120.500 -0.077 0.000 2.092 197 R HA -0.047 4.082 4.340 -0.353 0.000 0.231 197 R C 2.472 178.699 176.300 -0.122 0.000 1.119 197 R CA 0.694 56.743 56.100 -0.085 0.000 0.970 197 R CB -0.204 30.050 30.300 -0.077 0.000 0.864 197 R HN 0.183 nan 8.270 nan 0.000 0.440 198 L N 0.577 121.732 121.223 -0.113 0.000 2.042 198 L HA -0.242 3.887 4.340 -0.353 0.000 0.210 198 L C 2.764 179.640 176.870 0.009 0.000 1.076 198 L CA 1.484 56.271 54.840 -0.088 0.000 0.749 198 L CB -0.481 41.596 42.059 0.029 0.000 0.893 198 L HN 0.312 nan 8.230 nan 0.000 0.432 199 Q N 0.285 120.115 119.800 0.049 0.000 2.170 199 Q HA -0.201 3.928 4.340 -0.353 0.000 0.203 199 Q C 2.352 178.422 176.000 0.116 0.000 0.976 199 Q CA 1.268 57.188 55.803 0.196 0.000 0.858 199 Q CB 0.000 28.823 28.738 0.141 0.000 0.907 199 Q HN 0.519 nan 8.270 nan 0.000 0.433 200 L N -0.219 121.010 121.223 0.010 0.000 2.131 200 L HA -0.172 3.956 4.340 -0.353 0.000 0.210 200 L C 2.627 179.465 176.870 -0.053 0.000 1.092 200 L CA 1.113 55.945 54.840 -0.014 0.000 0.759 200 L CB -0.245 41.790 42.059 -0.040 0.000 0.903 200 L HN 0.148 nan 8.230 nan 0.000 0.435 201 R N -1.038 119.348 120.500 -0.191 0.000 2.066 201 R HA -0.009 4.120 4.340 -0.353 0.000 0.224 201 R C 1.648 177.859 176.300 -0.149 0.000 1.122 201 R CA 1.161 57.040 56.100 -0.369 0.000 0.974 201 R CB 0.049 29.764 30.300 -0.975 0.000 0.871 201 R HN 0.223 nan 8.270 nan 0.000 0.435 202 F N -0.758 119.306 119.950 0.189 0.000 2.706 202 F HA 0.361 4.680 4.527 -0.347 0.000 0.308 202 F C 1.330 177.344 175.800 0.356 0.000 1.095 202 F CA 0.197 58.349 58.000 0.253 0.000 1.244 202 F CB 0.067 39.187 39.000 0.201 0.000 1.063 202 F HN 0.187 nan 8.300 nan 0.000 0.582 203 G N 0.574 109.644 108.800 0.449 0.000 2.562 203 G HA2 0.251 4.000 3.960 -0.353 0.000 0.250 203 G HA3 0.251 4.000 3.960 -0.353 0.000 0.250 203 G C 0.521 175.734 174.900 0.523 0.000 1.269 203 G CA -0.115 45.212 45.100 0.379 0.000 0.919 203 G HN 1.337 nan 8.290 nan 0.000 0.574 204 G N -2.282 106.733 108.800 0.358 0.000 2.681 204 G HA2 0.556 4.305 3.960 -0.353 0.000 0.220 204 G HA3 0.556 4.305 3.960 -0.353 0.000 0.220 204 G C 1.010 176.140 174.900 0.384 0.000 1.353 204 G CA 0.738 46.022 45.100 0.308 0.000 0.872 204 G HN 3.031 nan 8.290 nan 0.000 0.557 205 G N -1.796 107.252 108.800 0.413 0.000 2.548 205 G HA2 0.687 4.435 3.960 -0.353 0.000 0.301 205 G HA3 0.687 4.435 3.960 -0.353 0.000 0.301 205 G C -1.478 173.674 174.900 0.421 0.000 1.349 205 G CA 0.085 45.414 45.100 0.383 0.000 0.792 205 G HN 1.553 nan 8.290 nan 0.000 0.481 206 I N -0.172 120.576 120.570 0.298 0.000 2.569 206 I HA 0.791 4.750 4.170 -0.353 0.000 0.296 206 I C -1.060 175.157 176.117 0.167 0.000 1.028 206 I CA -1.203 60.247 61.300 0.250 0.000 1.082 206 I CB 2.024 40.132 38.000 0.180 0.000 1.264 206 I HN 0.504 nan 8.210 nan 0.000 0.429 207 V N 6.777 126.769 119.914 0.129 0.000 2.888 207 V HA 0.562 4.470 4.120 -0.353 0.000 0.309 207 V C -1.022 175.106 176.094 0.057 0.000 1.114 207 V CA -0.711 61.605 62.300 0.028 0.000 0.940 207 V CB 2.209 33.882 31.823 -0.249 0.000 1.021 207 V HN 0.829 nan 8.190 nan 0.000 0.426 208 R N 4.365 124.861 120.500 -0.007 0.000 2.234 208 R HA 0.604 4.732 4.340 -0.353 0.000 0.324 208 R C -1.274 174.883 176.300 -0.237 0.000 1.054 208 R CA -0.077 55.984 56.100 -0.064 0.000 0.912 208 R CB 1.082 31.316 30.300 -0.109 0.000 1.030 208 R HN 0.556 nan 8.270 nan 0.000 0.455 209 V N 8.642 128.420 119.914 -0.227 0.000 2.461 209 V HA 0.262 4.170 4.120 -0.353 0.000 0.275 209 V C -1.313 174.439 176.094 -0.570 0.000 1.047 209 V CA -1.441 60.504 62.300 -0.592 0.000 0.955 209 V CB 1.599 33.277 31.823 -0.241 0.000 0.988 209 V HN 0.884 nan 8.190 nan 0.000 0.471 210 P HA -0.067 nan 4.420 nan 0.000 0.230 210 P C 1.163 178.094 177.300 -0.615 0.000 1.158 210 P CA 1.092 63.766 63.100 -0.711 0.000 0.769 210 P CB 0.113 31.312 31.700 -0.834 0.000 0.807 211 F N 0.016 119.756 119.950 -0.352 0.000 2.661 211 F HA 0.032 4.350 4.527 -0.348 0.000 0.298 211 F C 1.435 177.155 175.800 -0.134 0.000 1.137 211 F CA 0.268 58.146 58.000 -0.204 0.000 1.454 211 F CB -0.666 38.234 39.000 -0.166 0.000 1.103 211 F HN -0.233 nan 8.300 nan 0.000 0.577 212 S N 1.125 116.824 115.700 -0.001 0.000 2.562 212 S HA 0.166 4.424 4.470 -0.353 0.000 0.281 212 S C 0.578 175.142 174.600 -0.060 0.000 1.333 212 S CA -0.577 57.629 58.200 0.008 0.000 1.052 212 S CB 0.423 63.629 63.200 0.010 0.000 0.884 212 S HN 0.166 nan 8.310 nan 0.000 0.506 213 R N 1.932 122.413 120.500 -0.033 0.000 2.641 213 R HA 0.154 4.282 4.340 -0.353 0.000 0.269 213 R C 0.852 177.083 176.300 -0.116 0.000 1.074 213 R CA -0.573 55.472 56.100 -0.091 0.000 1.133 213 R CB 0.212 30.478 30.300 -0.057 0.000 1.029 213 R HN 0.574 nan 8.270 nan 0.000 0.488 214 N N 0.444 118.992 118.700 -0.253 0.000 2.520 214 N HA -0.112 4.416 4.740 -0.353 0.000 0.185 214 N C 1.135 176.687 175.510 0.070 0.000 1.068 214 N CA 1.109 53.984 53.050 -0.292 0.000 0.911 214 N CB 0.016 37.976 38.487 -0.878 0.000 0.961 214 N HN 0.528 nan 8.380 nan 0.000 0.446 215 S N -1.530 114.212 115.700 0.071 0.000 2.603 215 S HA 0.045 4.304 4.470 -0.353 0.000 0.220 215 S C 0.843 175.749 174.600 0.510 0.000 0.967 215 S CA -0.188 58.214 58.200 0.337 0.000 0.920 215 S CB 0.170 63.495 63.200 0.208 0.000 0.773 215 S HN 0.131 nan 8.310 nan 0.000 0.529 216 T N 0.147 114.954 114.554 0.421 0.000 2.893 216 T HA 0.322 4.460 4.350 -0.353 0.000 0.293 216 T C -0.457 174.341 174.700 0.163 0.000 1.027 216 T CA -0.661 61.684 62.100 0.408 0.000 0.988 216 T CB 1.368 70.376 68.868 0.234 0.000 1.043 216 T HN 0.261 nan 8.240 nan 0.000 0.461 217 H N 2.797 121.871 119.070 0.007 0.000 2.524 217 H HA 0.218 4.562 4.556 -0.354 0.000 0.280 217 H C 0.602 175.869 175.328 -0.103 0.000 1.018 217 H CA -0.036 55.833 56.048 -0.299 0.000 1.165 217 H CB 0.274 29.820 29.762 -0.361 0.000 1.411 217 H HN 0.772 nan 8.280 nan 0.000 0.569 218 E N 0.904 121.155 120.200 0.085 0.000 2.502 218 E HA 0.089 4.227 4.350 -0.353 0.000 0.261 218 E C -0.520 176.058 176.600 -0.037 0.000 0.974 218 E CA 0.377 56.775 56.400 -0.004 0.000 0.936 218 E CB 0.889 30.570 29.700 -0.031 0.000 0.926 218 E HN 0.226 nan 8.360 nan 0.000 0.459 219 M N 1.974 121.500 119.600 -0.124 0.000 2.664 219 M HA 0.383 4.652 4.480 -0.353 0.000 0.279 219 M C -1.555 174.611 176.300 -0.224 0.000 1.275 219 M CA -0.928 54.344 55.300 -0.046 0.000 0.829 219 M CB 2.197 34.827 32.600 0.049 0.000 1.727 219 M HN 0.486 nan 8.290 nan 0.000 0.459 220 Y N 0.172 120.533 120.300 0.100 0.000 2.350 220 Y HA 0.387 4.725 4.550 -0.353 0.000 0.338 220 Y C -0.924 175.090 175.900 0.189 0.000 0.961 220 Y CA -0.652 57.531 58.100 0.140 0.000 1.100 220 Y CB 1.131 39.670 38.460 0.132 0.000 1.179 220 Y HN 0.412 nan 8.280 nan 0.000 0.454 221 Y N 6.129 126.522 120.300 0.155 0.000 2.436 221 Y HA 0.532 4.872 4.550 -0.350 0.000 0.343 221 Y C -0.797 175.278 175.900 0.292 0.000 1.008 221 Y CA -1.622 56.582 58.100 0.174 0.000 1.241 221 Y CB -0.175 38.320 38.460 0.059 0.000 1.153 221 Y HN 0.486 nan 8.280 nan 0.000 0.521 222 I N 1.591 122.196 120.570 0.058 0.000 2.892 222 I HA 0.526 4.485 4.170 -0.353 0.000 0.306 222 I C 0.606 176.383 176.117 -0.567 0.000 1.078 222 I CA -0.635 60.549 61.300 -0.192 0.000 1.032 222 I CB 1.848 39.847 38.000 -0.000 0.000 1.229 222 I HN 0.389 nan 8.210 nan 0.000 0.435 223 S N 0.909 116.010 115.700 -0.999 0.000 2.501 223 S HA 0.144 4.402 4.470 -0.353 0.000 0.220 223 S C 1.550 175.934 174.600 -0.361 0.000 0.997 223 S CA 0.350 57.935 58.200 -1.024 0.000 0.919 223 S CB -0.458 61.985 63.200 -1.261 0.000 0.778 223 S HN 0.990 nan 8.310 nan 0.000 0.523 224 G N 0.748 109.415 108.800 -0.222 0.000 2.712 224 G HA2 0.530 4.279 3.960 -0.353 0.000 0.212 224 G HA3 0.530 4.279 3.960 -0.353 0.000 0.212 224 G C 0.255 175.106 174.900 -0.082 0.000 1.142 224 G CA 0.370 45.395 45.100 -0.126 0.000 0.789 224 G HN 0.835 nan 8.290 nan 0.000 0.535 225 A N -0.148 122.671 122.820 -0.002 0.000 2.475 225 A HA 0.808 4.916 4.320 -0.353 0.000 0.301 225 A C -0.557 177.088 177.584 0.101 0.000 1.059 225 A CA -0.830 51.233 52.037 0.042 0.000 0.710 225 A CB 1.499 20.567 19.000 0.114 0.000 1.288 225 A HN 0.155 nan 8.150 nan 0.000 0.408 226 R N 1.362 121.918 120.500 0.093 0.000 2.338 226 R HA 0.529 4.658 4.340 -0.353 0.000 0.317 226 R C -0.849 175.526 176.300 0.126 0.000 0.968 226 R CA -0.463 55.709 56.100 0.120 0.000 0.849 226 R CB 1.335 31.691 30.300 0.094 0.000 1.128 226 R HN 0.944 nan 8.270 nan 0.000 0.448 227 N N 0.440 119.228 118.700 0.145 0.000 3.039 227 N HA 0.052 4.580 4.740 -0.353 0.000 0.257 227 N C -1.525 174.049 175.510 0.106 0.000 1.497 227 N CA -1.006 52.124 53.050 0.133 0.000 0.861 227 N CB 0.626 39.209 38.487 0.160 0.000 1.479 227 N HN 0.241 nan 8.380 nan 0.000 0.547 228 N N 0.626 119.378 118.700 0.086 0.000 2.420 228 N HA 0.170 4.699 4.740 -0.353 0.000 0.249 228 N C 0.672 176.181 175.510 -0.002 0.000 1.033 228 N CA -0.366 52.675 53.050 -0.014 0.000 0.944 228 N CB 0.378 38.783 38.487 -0.137 0.000 1.113 228 N HN 0.537 nan 8.380 nan 0.000 0.502 229 I N 2.880 123.443 120.570 -0.013 0.000 2.091 229 I HA -0.274 3.684 4.170 -0.353 0.000 0.239 229 I C 2.087 178.206 176.117 0.003 0.000 1.061 229 I CA 1.419 62.723 61.300 0.007 0.000 1.317 229 I CB -1.607 36.378 38.000 -0.024 0.000 1.031 229 I HN 0.497 nan 8.210 nan 0.000 0.401 230 T N 0.043 114.567 114.554 -0.050 0.000 2.684 230 T HA -0.196 3.943 4.350 -0.353 0.000 0.267 230 T C 1.850 176.608 174.700 0.097 0.000 1.036 230 T CA 1.594 63.689 62.100 -0.009 0.000 1.148 230 T CB -0.447 68.391 68.868 -0.050 0.000 0.863 230 T HN 0.305 nan 8.240 nan 0.000 0.436 231 H N 0.756 119.850 119.070 0.041 0.000 2.352 231 H HA 0.062 4.407 4.556 -0.353 0.000 0.299 231 H C 2.341 177.697 175.328 0.047 0.000 1.097 231 H CA 1.061 57.134 56.048 0.041 0.000 1.311 231 H CB -0.474 29.314 29.762 0.044 0.000 1.377 231 H HN 0.247 nan 8.280 nan 0.000 0.504 232 M N -0.104 119.606 119.600 0.182 0.000 2.132 232 M HA -0.098 4.171 4.480 -0.353 0.000 0.263 232 M C 2.575 178.939 176.300 0.106 0.000 1.065 232 M CA 0.690 56.068 55.300 0.130 0.000 1.122 232 M CB -0.901 31.774 32.600 0.125 0.000 1.365 232 M HN 0.054 nan 8.290 nan 0.000 0.411 233 V N 1.228 121.205 119.914 0.106 0.000 2.295 233 V HA -0.258 3.651 4.120 -0.353 0.000 0.246 233 V C 2.236 178.408 176.094 0.130 0.000 1.049 233 V CA 1.607 63.980 62.300 0.121 0.000 1.024 233 V CB -0.863 31.004 31.823 0.074 0.000 0.648 233 V HN 0.430 nan 8.190 nan 0.000 0.447 234 N N 0.050 118.812 118.700 0.104 0.000 2.120 234 N HA -0.137 4.391 4.740 -0.353 0.000 0.188 234 N C 1.924 177.466 175.510 0.054 0.000 1.024 234 N CA 1.918 55.018 53.050 0.083 0.000 0.852 234 N CB -0.579 37.962 38.487 0.089 0.000 1.003 234 N HN 0.450 nan 8.380 nan 0.000 0.424 235 T N 0.394 114.980 114.554 0.054 0.000 2.720 235 T HA -0.105 4.034 4.350 -0.353 0.000 0.268 235 T C 1.901 176.591 174.700 -0.017 0.000 1.037 235 T CA 1.620 63.733 62.100 0.021 0.000 1.144 235 T CB -0.479 68.409 68.868 0.033 0.000 0.864 235 T HN 0.304 nan 8.240 nan 0.000 0.444 236 T N 1.771 116.311 114.554 -0.024 0.000 2.737 236 T HA -0.081 4.057 4.350 -0.353 0.000 0.265 236 T C 2.445 176.999 174.700 -0.243 0.000 1.038 236 T CA 1.388 63.405 62.100 -0.139 0.000 1.144 236 T CB -0.408 68.371 68.868 -0.148 0.000 0.866 236 T HN 0.327 nan 8.240 nan 0.000 0.434 237 S N 1.216 116.858 115.700 -0.098 0.000 2.365 237 S HA -0.131 4.127 4.470 -0.353 0.000 0.225 237 S C 2.153 176.705 174.600 -0.079 0.000 1.039 237 S CA 1.137 59.292 58.200 -0.075 0.000 1.033 237 S CB -0.249 63.002 63.200 0.084 0.000 0.887 237 S HN 0.451 nan 8.310 nan 0.000 0.447 238 R N 0.781 121.260 120.500 -0.035 0.000 2.073 238 R HA -0.063 4.065 4.340 -0.353 0.000 0.234 238 R C 2.790 179.074 176.300 -0.027 0.000 1.134 238 R CA 1.458 57.547 56.100 -0.017 0.000 0.952 238 R CB -0.615 29.680 30.300 -0.007 0.000 0.850 238 R HN 0.391 nan 8.270 nan 0.000 0.433 239 S N 0.867 116.532 115.700 -0.058 0.000 2.370 239 S HA -0.106 4.152 4.470 -0.353 0.000 0.226 239 S C 1.973 176.549 174.600 -0.040 0.000 1.033 239 S CA 1.082 59.247 58.200 -0.058 0.000 1.011 239 S CB -0.148 62.996 63.200 -0.093 0.000 0.852 239 S HN 0.230 nan 8.310 nan 0.000 0.457 240 L N 0.664 121.826 121.223 -0.101 0.000 2.083 240 L HA -0.056 4.072 4.340 -0.353 0.000 0.209 240 L C 2.466 179.475 176.870 0.231 0.000 1.083 240 L CA 1.065 55.906 54.840 0.002 0.000 0.752 240 L CB -0.478 41.342 42.059 -0.399 0.000 0.899 240 L HN 0.349 nan 8.230 nan 0.000 0.433 241 L N -0.766 120.539 121.223 0.136 0.000 2.109 241 L HA -0.173 3.956 4.340 -0.353 0.000 0.207 241 L C 2.776 179.688 176.870 0.070 0.000 1.086 241 L CA 0.950 55.864 54.840 0.125 0.000 0.760 241 L CB -0.408 41.702 42.059 0.084 0.000 0.910 241 L HN 0.199 nan 8.230 nan 0.000 0.437 242 R N 0.351 120.885 120.500 0.056 0.000 2.073 242 R HA -0.142 3.986 4.340 -0.353 0.000 0.234 242 R C 2.450 178.790 176.300 0.066 0.000 1.134 242 R CA 1.410 57.534 56.100 0.040 0.000 0.952 242 R CB -0.044 30.268 30.300 0.021 0.000 0.850 242 R HN 0.217 nan 8.270 nan 0.000 0.433 243 R N -0.380 120.192 120.500 0.119 0.000 2.152 243 R HA -0.094 4.034 4.340 -0.353 0.000 0.232 243 R C 2.272 178.734 176.300 0.271 0.000 1.117 243 R CA 1.501 57.714 56.100 0.188 0.000 0.981 243 R CB -0.192 30.230 30.300 0.203 0.000 0.870 243 R HN 0.332 nan 8.270 nan 0.000 0.451 244 M N -0.243 119.453 119.600 0.160 0.000 2.254 244 M HA -0.127 4.141 4.480 -0.353 0.000 0.265 244 M C 2.190 178.430 176.300 -0.100 0.000 1.066 244 M CA 1.475 56.649 55.300 -0.210 0.000 1.123 244 M CB 0.101 32.406 32.600 -0.491 0.000 1.388 244 M HN 0.078 nan 8.290 nan 0.000 0.425 245 T N -0.276 114.259 114.554 -0.032 0.000 3.014 245 T HA 0.043 4.181 4.350 -0.353 0.000 0.263 245 T C 0.673 175.372 174.700 -0.000 0.000 1.078 245 T CA 0.585 62.671 62.100 -0.023 0.000 1.135 245 T CB 0.107 68.965 68.868 -0.017 0.000 0.895 245 T HN 0.357 nan 8.240 nan 0.000 0.480 246 R N 2.170 122.683 120.500 0.022 0.000 2.748 246 R HA 0.326 4.454 4.340 -0.353 0.000 0.283 246 R C -2.852 173.476 176.300 0.045 0.000 1.507 246 R CA -1.523 54.592 56.100 0.025 0.000 1.666 246 R CB 1.486 31.796 30.300 0.017 0.000 1.237 246 R HN 0.342 nan 8.270 nan 0.000 0.633 247 P HA 0.041 nan 4.420 nan 0.000 0.282 247 P C 0.573 177.897 177.300 0.039 0.000 1.262 247 P CA -0.089 63.063 63.100 0.087 0.000 0.773 247 P CB 1.819 33.598 31.700 0.132 0.000 0.879 248 S N 2.255 117.967 115.700 0.019 0.000 2.453 248 S HA 0.057 4.315 4.470 -0.353 0.000 0.231 248 S C 1.645 176.242 174.600 -0.005 0.000 1.005 248 S CA 0.778 58.978 58.200 0.001 0.000 0.949 248 S CB -1.329 61.863 63.200 -0.013 0.000 0.774 248 S HN 0.741 nan 8.310 nan 0.000 0.510 249 G N 1.003 109.798 108.800 -0.009 0.000 2.168 249 G HA2 -0.300 3.448 3.960 -0.353 0.000 0.257 249 G HA3 -0.300 3.448 3.960 -0.353 0.000 0.257 249 G C -0.104 174.776 174.900 -0.034 0.000 0.997 249 G CA 0.674 45.763 45.100 -0.020 0.000 0.708 249 G HN 0.747 nan 8.290 nan 0.000 0.520 250 K N -0.037 120.338 120.400 -0.041 0.000 2.507 250 K HA 0.699 4.808 4.320 -0.353 0.000 0.251 250 K C 0.192 176.758 176.600 -0.057 0.000 0.943 250 K CA -0.120 56.142 56.287 -0.041 0.000 0.794 250 K CB 1.457 33.941 32.500 -0.028 0.000 1.188 250 K HN 0.521 nan 8.250 nan 0.000 0.428 251 A N 4.111 126.896 122.820 -0.058 0.000 2.286 251 A HA 0.517 4.626 4.320 -0.353 0.000 0.286 251 A C -0.238 177.314 177.584 -0.054 0.000 1.097 251 A CA -0.656 51.339 52.037 -0.070 0.000 0.821 251 A CB 0.364 19.326 19.000 -0.064 0.000 1.076 251 A HN 0.597 nan 8.150 nan 0.000 0.490 252 I N 2.865 123.393 120.570 -0.070 0.000 2.297 252 I HA 0.207 4.166 4.170 -0.353 0.000 0.291 252 I C -0.408 175.693 176.117 -0.027 0.000 1.033 252 I CA -0.439 60.830 61.300 -0.051 0.000 1.253 252 I CB 0.382 38.339 38.000 -0.072 0.000 1.396 252 I HN 0.285 nan 8.210 nan 0.000 0.476 253 I N 6.723 127.297 120.570 0.005 0.000 2.342 253 I HA 0.302 4.260 4.170 -0.353 0.000 0.291 253 I C 0.695 176.848 176.117 0.059 0.000 1.010 253 I CA -0.267 61.056 61.300 0.038 0.000 1.308 253 I CB 0.691 38.712 38.000 0.034 0.000 1.400 253 I HN 0.670 nan 8.210 nan 0.000 0.488 254 E N 4.100 124.358 120.200 0.097 0.000 2.404 254 E HA 0.718 4.856 4.350 -0.353 0.000 0.264 254 E C -0.099 176.563 176.600 0.104 0.000 0.946 254 E CA -1.189 55.276 56.400 0.110 0.000 0.806 254 E CB 1.184 30.970 29.700 0.144 0.000 1.334 254 E HN 0.506 nan 8.360 nan 0.000 0.429 255 G N 0.521 109.386 108.800 0.107 0.000 2.441 255 G HA2 0.075 3.823 3.960 -0.353 0.000 0.243 255 G HA3 0.075 3.823 3.960 -0.353 0.000 0.243 255 G C -0.237 174.642 174.900 -0.036 0.000 1.281 255 G CA -0.139 45.025 45.100 0.106 0.000 0.854 255 G HN 0.504 nan 8.290 nan 0.000 0.560 256 D N 0.042 120.306 120.400 -0.226 0.000 2.363 256 D HA 0.049 4.477 4.640 -0.353 0.000 0.240 256 D C 0.590 176.454 176.300 -0.726 0.000 1.236 256 D CA -0.341 53.342 54.000 -0.528 0.000 0.927 256 D CB 1.074 41.465 40.800 -0.681 0.000 1.150 256 D HN 0.081 nan 8.370 nan 0.000 0.458 257 V N 3.277 122.872 119.914 -0.531 0.000 2.390 257 V HA 0.067 3.975 4.120 -0.353 0.000 0.260 257 V C -0.065 175.799 176.094 -0.384 0.000 1.043 257 V CA 0.139 62.248 62.300 -0.319 0.000 1.047 257 V CB -1.082 30.659 31.823 -0.138 0.000 1.066 257 V HN 0.253 nan 8.190 nan 0.000 0.481 258 F N 5.236 125.230 119.950 0.074 0.000 2.425 258 F HA 0.724 5.038 4.527 -0.355 0.000 0.331 258 F C 0.185 176.021 175.800 0.060 0.000 1.085 258 F CA -0.940 57.093 58.000 0.054 0.000 1.028 258 F CB 1.330 40.353 39.000 0.039 0.000 1.177 258 F HN 0.198 nan 8.300 nan 0.000 0.487 259 L N 2.669 124.033 121.223 0.235 0.000 2.333 259 L HA 0.605 4.733 4.340 -0.353 0.000 0.263 259 L C -2.361 174.559 176.870 0.084 0.000 1.014 259 L CA -2.123 52.795 54.840 0.130 0.000 0.820 259 L CB 2.167 44.289 42.059 0.105 0.000 1.352 259 L HN 0.380 nan 8.230 nan 0.000 0.421 260 P HA 0.241 nan 4.420 nan 0.000 0.274 260 P C -0.891 176.432 177.300 0.038 0.000 1.260 260 P CA -0.377 62.743 63.100 0.033 0.000 0.793 260 P CB 0.564 32.277 31.700 0.022 0.000 1.048 261 T N -3.422 111.153 114.554 0.035 0.000 2.924 261 T HA 0.774 4.912 4.350 -0.353 0.000 0.291 261 T C 0.016 174.776 174.700 0.100 0.000 1.045 261 T CA -0.161 61.973 62.100 0.057 0.000 1.015 261 T CB 1.456 70.330 68.868 0.010 0.000 1.103 261 T HN 0.833 nan 8.240 nan 0.000 0.496 262 G N 1.087 110.010 108.800 0.206 0.000 2.462 262 G HA2 0.323 4.071 3.960 -0.353 0.000 0.685 262 G HA3 0.323 4.071 3.960 -0.353 0.000 0.685 262 G C -0.225 174.806 174.900 0.218 0.000 1.295 262 G CA -0.332 44.920 45.100 0.255 0.000 0.941 262 G HN 1.673 nan 8.290 nan 0.000 0.554 263 T N -1.344 113.259 114.554 0.081 0.000 2.828 263 T HA 0.751 4.889 4.350 -0.353 0.000 0.290 263 T C 0.645 175.251 174.700 -0.157 0.000 1.019 263 T CA 0.004 61.967 62.100 -0.229 0.000 1.031 263 T CB 1.633 70.348 68.868 -0.254 0.000 1.001 263 T HN 0.798 nan 8.240 nan 0.000 0.531 264 R N 0.000 120.369 120.500 -0.218 0.000 2.786 264 R HA 0.000 4.128 4.340 -0.353 0.000 0.208 264 R CA 0.000 56.014 56.100 -0.143 0.000 0.921 264 R CB 0.000 30.223 30.300 -0.129 0.000 0.687 264 R HN 0.000 nan 8.270 nan 0.000 0.535