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 2ovi_1_B DATA FIRST_RESID 4 DATA SEQUENCE VSLQEFLKTE PDGTLEVVAE QYNTTLLEVV RNLPSSTVVP GDKFDTVWDT DATA SEQUENCE VCEWGNVTTL VHTADVILEF SGELPSGFHR HGYFNLRGKH GMSGHIKAEN DATA SEQUENCE CTHIALIERK FMGMDTASIL FFNKEGSAML KIFLGRDDHR QLLSEQVSAF DATA SEQUENCE HTLAASLK 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.195 176.094 0.168 0.000 1.182 4 V CA 0.000 62.354 62.300 0.090 0.000 1.235 4 V CB 0.000 31.856 31.823 0.055 0.000 1.184 5 S N 2.281 118.098 115.700 0.195 0.000 3.066 5 S HA -0.113 4.369 4.470 0.020 0.000 0.845 5 S C 0.379 175.051 174.600 0.120 0.000 0.957 5 S CA 0.542 58.839 58.200 0.161 0.000 1.344 5 S CB -0.404 62.850 63.200 0.090 0.000 0.987 5 S HN 1.907 nan 8.310 nan 0.000 0.359 6 L N 4.944 126.126 121.223 -0.068 0.000 2.021 6 L HA -0.130 4.222 4.340 0.020 0.000 0.215 6 L C 2.452 179.218 176.870 -0.173 0.000 1.074 6 L CA 3.084 57.613 54.840 -0.518 0.000 0.760 6 L CB -1.022 40.740 42.059 -0.493 0.000 0.889 6 L HN 0.939 nan 8.230 nan 0.000 0.433 7 Q N -0.999 118.755 119.800 -0.076 0.000 2.046 7 Q HA -0.221 4.131 4.340 0.020 0.000 0.200 7 Q C 2.175 178.179 176.000 0.006 0.000 0.975 7 Q CA 2.184 57.964 55.803 -0.038 0.000 0.836 7 Q CB -0.111 28.610 28.738 -0.029 0.000 0.896 7 Q HN 0.722 nan 8.270 nan 0.000 0.428 8 E N 0.448 120.676 120.200 0.046 0.000 2.085 8 E HA -0.243 4.119 4.350 0.020 0.000 0.194 8 E C 1.466 178.142 176.600 0.126 0.000 0.994 8 E CA 1.449 57.894 56.400 0.075 0.000 0.801 8 E CB -1.210 28.547 29.700 0.094 0.000 0.743 8 E HN 0.548 nan 8.360 nan 0.000 0.453 9 F N 0.567 120.514 119.950 -0.006 0.000 2.171 9 F HA 0.033 4.571 4.527 0.019 0.000 0.300 9 F C 2.103 177.899 175.800 -0.006 0.000 1.090 9 F CA 1.441 59.453 58.000 0.021 0.000 1.293 9 F CB -0.085 38.956 39.000 0.067 0.000 1.013 9 F HN 0.151 nan 8.300 nan 0.000 0.486 10 L N 0.194 121.352 121.223 -0.109 0.000 2.313 10 L HA -0.043 4.309 4.340 0.020 0.000 0.214 10 L C 2.691 179.470 176.870 -0.152 0.000 1.119 10 L CA 1.012 55.722 54.840 -0.217 0.000 0.809 10 L CB -1.064 40.926 42.059 -0.115 0.000 0.933 10 L HN 0.116 nan 8.230 nan 0.000 0.449 11 K N 0.177 120.527 120.400 -0.083 0.000 2.280 11 K HA -0.155 4.176 4.320 0.020 0.000 0.202 11 K C 1.813 178.372 176.600 -0.069 0.000 1.047 11 K CA 1.772 58.027 56.287 -0.053 0.000 0.942 11 K CB -1.443 31.045 32.500 -0.019 0.000 0.739 11 K HN 0.520 nan 8.250 nan 0.000 0.457 12 T N -0.972 113.513 114.554 -0.114 0.000 3.244 12 T HA 0.308 4.670 4.350 0.020 0.000 0.254 12 T C -0.319 174.288 174.700 -0.155 0.000 1.024 12 T CA 0.271 62.306 62.100 -0.108 0.000 0.920 12 T CB -0.524 68.299 68.868 -0.076 0.000 1.042 12 T HN 0.489 nan 8.240 nan 0.000 0.572 13 E N 2.070 122.174 120.200 -0.161 0.000 2.202 13 E HA -0.134 4.228 4.350 0.020 0.000 0.169 13 E C -1.351 175.156 176.600 -0.154 0.000 1.536 13 E CA 0.593 56.913 56.400 -0.132 0.000 0.664 13 E CB -0.965 28.700 29.700 -0.058 0.000 1.064 13 E HN 0.448 nan 8.360 nan 0.000 0.327 14 P HA -0.206 nan 4.420 nan 0.000 0.218 14 P C -0.073 177.208 177.300 -0.032 0.000 1.148 14 P CA 1.332 64.293 63.100 -0.231 0.000 0.822 14 P CB 0.184 31.610 31.700 -0.457 0.000 0.784 15 D N -1.409 118.993 120.400 0.002 0.000 2.931 15 D HA -0.154 4.497 4.640 0.020 0.000 0.228 15 D C 1.061 177.519 176.300 0.264 0.000 1.180 15 D CA 1.361 55.437 54.000 0.126 0.000 0.784 15 D CB -1.730 39.134 40.800 0.107 0.000 1.093 15 D HN 0.375 nan 8.370 nan 0.000 0.421 16 G N -0.849 108.078 108.800 0.212 0.000 2.829 16 G HA2 0.386 4.358 3.960 0.020 0.000 0.173 16 G HA3 0.386 4.358 3.960 0.020 0.000 0.173 16 G C -0.080 174.961 174.900 0.234 0.000 1.476 16 G CA 0.042 45.319 45.100 0.295 0.000 1.072 16 G HN 0.156 nan 8.290 nan 0.000 0.577 17 T N 0.551 115.198 114.554 0.155 0.000 2.889 17 T HA 0.297 4.658 4.350 0.020 0.000 0.291 17 T C 1.702 176.405 174.700 0.005 0.000 0.995 17 T CA -0.358 61.733 62.100 -0.015 0.000 1.092 17 T CB 0.939 69.862 68.868 0.092 0.000 0.954 17 T HN 0.250 nan 8.240 nan 0.000 0.506 18 L N 2.750 123.943 121.223 -0.049 0.000 2.201 18 L HA -0.048 4.304 4.340 0.020 0.000 0.212 18 L C 2.362 179.245 176.870 0.022 0.000 1.105 18 L CA 1.092 55.935 54.840 0.006 0.000 0.775 18 L CB -0.273 41.786 42.059 0.001 0.000 0.913 18 L HN 0.632 nan 8.230 nan 0.000 0.440 19 E N -0.160 120.021 120.200 -0.032 0.000 2.118 19 E HA -0.219 4.143 4.350 0.020 0.000 0.195 19 E C 2.164 178.789 176.600 0.042 0.000 0.992 19 E CA 1.193 57.576 56.400 -0.028 0.000 0.804 19 E CB -0.410 29.210 29.700 -0.134 0.000 0.741 19 E HN 0.243 nan 8.360 nan 0.000 0.458 20 V N -0.104 119.853 119.914 0.072 0.000 2.427 20 V HA -0.192 3.940 4.120 0.020 0.000 0.248 20 V C 1.913 178.091 176.094 0.140 0.000 1.051 20 V CA 1.357 63.718 62.300 0.103 0.000 1.048 20 V CB -0.093 31.802 31.823 0.121 0.000 0.666 20 V HN 0.154 nan 8.190 nan 0.000 0.456 21 V N 0.836 120.858 119.914 0.180 0.000 2.407 21 V HA -0.201 3.930 4.120 0.020 0.000 0.248 21 V C 2.865 179.103 176.094 0.239 0.000 1.055 21 V CA 2.016 64.480 62.300 0.273 0.000 1.049 21 V CB -1.364 30.629 31.823 0.282 0.000 0.662 21 V HN 0.659 nan 8.190 nan 0.000 0.455 22 A N 0.998 123.905 122.820 0.144 0.000 1.877 22 A HA -0.242 4.090 4.320 0.020 0.000 0.216 22 A C 2.236 179.891 177.584 0.118 0.000 1.186 22 A CA 1.833 53.940 52.037 0.116 0.000 0.620 22 A CB -0.459 18.584 19.000 0.072 0.000 0.822 22 A HN 0.753 nan 8.150 nan 0.000 0.443 23 E N -0.214 120.042 120.200 0.093 0.000 2.106 23 E HA -0.254 4.108 4.350 0.020 0.000 0.192 23 E C 1.968 178.596 176.600 0.047 0.000 0.984 23 E CA 1.260 57.699 56.400 0.064 0.000 0.806 23 E CB -0.475 29.256 29.700 0.051 0.000 0.750 23 E HN 0.770 nan 8.360 nan 0.000 0.458 24 Q N -0.005 119.831 119.800 0.060 0.000 2.119 24 Q HA -0.108 4.244 4.340 0.020 0.000 0.201 24 Q C 0.958 176.869 176.000 -0.148 0.000 0.972 24 Q CA 1.268 57.044 55.803 -0.044 0.000 0.847 24 Q CB -0.088 28.619 28.738 -0.051 0.000 0.903 24 Q HN 0.418 nan 8.270 nan 0.000 0.433 25 Y N 0.435 120.712 120.300 -0.039 0.000 2.470 25 Y HA 0.109 4.669 4.550 0.018 0.000 0.284 25 Y C 0.264 176.151 175.900 -0.022 0.000 1.188 25 Y CA -0.393 57.683 58.100 -0.039 0.000 1.269 25 Y CB 0.253 38.699 38.460 -0.024 0.000 1.094 25 Y HN 0.111 nan 8.280 nan 0.000 0.518 26 N N 1.316 120.059 118.700 0.071 0.000 2.714 26 N HA -0.218 4.534 4.740 0.020 0.000 0.252 26 N C -0.203 175.343 175.510 0.061 0.000 1.014 26 N CA 1.432 54.510 53.050 0.046 0.000 0.735 26 N CB -0.637 37.859 38.487 0.015 0.000 0.924 26 N HN 0.445 nan 8.380 nan 0.000 0.540 27 T N -2.020 112.578 114.554 0.074 0.000 2.618 27 T HA 0.542 4.903 4.350 0.020 0.000 0.293 27 T C -0.157 174.566 174.700 0.038 0.000 1.093 27 T CA 0.346 62.475 62.100 0.048 0.000 1.061 27 T CB 1.237 70.133 68.868 0.048 0.000 1.498 27 T HN 0.255 nan 8.240 nan 0.000 0.494 28 T N 0.506 115.067 114.554 0.012 0.000 2.912 28 T HA 0.478 4.839 4.350 0.020 0.000 0.280 28 T C 1.292 176.000 174.700 0.014 0.000 0.989 28 T CA -0.572 61.537 62.100 0.015 0.000 0.995 28 T CB 0.888 69.748 68.868 -0.014 0.000 1.077 28 T HN 0.408 nan 8.240 nan 0.000 0.531 29 L N 0.928 122.191 121.223 0.066 0.000 2.046 29 L HA 0.076 4.428 4.340 0.020 0.000 0.208 29 L C 2.194 179.085 176.870 0.036 0.000 1.077 29 L CA 1.625 56.537 54.840 0.120 0.000 0.747 29 L CB -1.338 40.878 42.059 0.261 0.000 0.896 29 L HN 0.763 nan 8.230 nan 0.000 0.432 30 L N -0.333 120.769 121.223 -0.201 0.000 2.046 30 L HA -0.183 4.169 4.340 0.020 0.000 0.208 30 L C 2.454 179.109 176.870 -0.358 0.000 1.077 30 L CA 1.981 56.397 54.840 -0.707 0.000 0.747 30 L CB -0.865 40.504 42.059 -1.150 0.000 0.896 30 L HN 0.430 nan 8.230 nan 0.000 0.432 31 E N -0.651 119.415 120.200 -0.223 0.000 2.085 31 E HA -0.178 4.183 4.350 0.020 0.000 0.194 31 E C 2.110 178.637 176.600 -0.122 0.000 0.994 31 E CA 1.794 58.098 56.400 -0.159 0.000 0.801 31 E CB -0.462 29.178 29.700 -0.099 0.000 0.743 31 E HN 0.349 nan 8.360 nan 0.000 0.453 32 V N -0.316 119.548 119.914 -0.083 0.000 2.332 32 V HA -0.249 3.882 4.120 0.020 0.000 0.248 32 V C 2.399 178.460 176.094 -0.056 0.000 1.055 32 V CA 1.651 63.914 62.300 -0.061 0.000 1.038 32 V CB -0.431 31.387 31.823 -0.008 0.000 0.651 32 V HN 0.190 nan 8.190 nan 0.000 0.450 33 V N -0.323 119.561 119.914 -0.049 0.000 2.407 33 V HA -0.233 3.899 4.120 0.020 0.000 0.248 33 V C 2.517 178.574 176.094 -0.062 0.000 1.055 33 V CA 1.896 64.182 62.300 -0.023 0.000 1.049 33 V CB -0.769 31.080 31.823 0.044 0.000 0.662 33 V HN 0.471 nan 8.190 nan 0.000 0.455 34 R N 0.291 120.719 120.500 -0.119 0.000 2.193 34 R HA -0.051 4.301 4.340 0.020 0.000 0.229 34 R C 1.485 177.738 176.300 -0.079 0.000 1.110 34 R CA 1.006 57.038 56.100 -0.114 0.000 0.988 34 R CB -0.199 30.010 30.300 -0.152 0.000 0.871 34 R HN 0.554 nan 8.270 nan 0.000 0.458 35 N N 0.236 118.890 118.700 -0.077 0.000 2.235 35 N HA 0.013 4.765 4.740 0.020 0.000 0.209 35 N C -0.466 175.012 175.510 -0.054 0.000 1.122 35 N CA -0.060 52.949 53.050 -0.067 0.000 0.845 35 N CB 0.482 38.918 38.487 -0.085 0.000 1.004 35 N HN -0.002 nan 8.380 nan 0.000 0.499 36 L N 1.806 123.003 121.223 -0.042 0.000 2.417 36 L HA 0.220 4.572 4.340 0.020 0.000 0.268 36 L C -1.167 175.690 176.870 -0.021 0.000 1.158 36 L CA -1.469 53.354 54.840 -0.029 0.000 0.819 36 L CB 0.683 42.736 42.059 -0.010 0.000 1.112 36 L HN -0.089 nan 8.230 nan 0.000 0.458 37 P HA -0.101 nan 4.420 nan 0.000 0.218 37 P C -0.161 177.138 177.300 -0.001 0.000 1.148 37 P CA 0.901 63.992 63.100 -0.014 0.000 0.822 37 P CB 0.297 31.988 31.700 -0.016 0.000 0.784 38 S N -0.458 115.249 115.700 0.013 0.000 2.542 38 S HA 0.515 4.997 4.470 0.020 0.000 0.245 38 S C -0.721 173.911 174.600 0.054 0.000 1.325 38 S CA -0.451 57.769 58.200 0.034 0.000 1.176 38 S CB -0.581 62.650 63.200 0.051 0.000 1.045 38 S HN 0.099 nan 8.310 nan 0.000 0.481 39 S N 1.995 117.716 115.700 0.035 0.000 2.537 39 S HA 0.742 5.224 4.470 0.020 0.000 0.271 39 S C -0.783 173.823 174.600 0.009 0.000 1.148 39 S CA -0.594 57.627 58.200 0.037 0.000 0.868 39 S CB 1.565 64.780 63.200 0.024 0.000 1.115 39 S HN 0.786 nan 8.310 nan 0.000 0.461 40 T N -0.308 114.246 114.554 -0.000 0.000 2.841 40 T HA 0.703 5.065 4.350 0.020 0.000 0.285 40 T C -0.783 173.903 174.700 -0.024 0.000 0.991 40 T CA -0.671 61.415 62.100 -0.024 0.000 0.966 40 T CB 1.012 69.852 68.868 -0.046 0.000 0.962 40 T HN 0.811 nan 8.240 nan 0.000 0.438 41 V N 4.354 124.256 119.914 -0.020 0.000 2.459 41 V HA 0.771 4.903 4.120 0.020 0.000 0.295 41 V C 0.344 176.453 176.094 0.026 0.000 1.029 41 V CA -0.694 61.605 62.300 -0.001 0.000 0.874 41 V CB 1.212 33.007 31.823 -0.048 0.000 0.985 41 V HN 1.051 nan 8.190 nan 0.000 0.438 42 V N 3.022 122.968 119.914 0.053 0.000 3.102 42 V HA 0.801 4.932 4.120 0.020 0.000 0.312 42 V C -2.848 173.293 176.094 0.078 0.000 1.135 42 V CA -2.879 59.449 62.300 0.046 0.000 1.022 42 V CB 2.104 33.928 31.823 0.001 0.000 1.056 42 V HN 0.648 nan 8.190 nan 0.000 0.436 43 P HA 0.244 nan 4.420 nan 0.000 0.269 43 P C 1.019 178.311 177.300 -0.014 0.000 1.215 43 P CA 0.483 63.558 63.100 -0.041 0.000 0.780 43 P CB 0.807 32.481 31.700 -0.043 0.000 0.898 44 G N 1.869 110.635 108.800 -0.056 0.000 2.470 44 G HA2 -0.237 3.734 3.960 0.020 0.000 0.220 44 G HA3 -0.237 3.734 3.960 0.020 0.000 0.220 44 G C 0.692 175.649 174.900 0.095 0.000 1.121 44 G CA 0.652 45.788 45.100 0.059 0.000 0.766 44 G HN 0.614 nan 8.290 nan 0.000 0.553 45 D N -0.195 120.223 120.400 0.029 0.000 2.378 45 D HA 0.023 4.674 4.640 0.020 0.000 0.227 45 D C 1.786 178.129 176.300 0.072 0.000 1.012 45 D CA 0.447 54.469 54.000 0.037 0.000 0.905 45 D CB 0.088 40.885 40.800 -0.004 0.000 0.895 45 D HN 0.018 nan 8.370 nan 0.000 0.532 46 K N -0.523 119.929 120.400 0.086 0.000 2.444 46 K HA 0.162 4.494 4.320 0.020 0.000 0.193 46 K C 0.898 177.566 176.600 0.115 0.000 1.024 46 K CA -0.418 55.911 56.287 0.070 0.000 1.077 46 K CB -0.822 31.695 32.500 0.029 0.000 0.833 46 K HN 0.242 nan 8.250 nan 0.000 0.517 47 F N 2.130 122.119 119.950 0.065 0.000 2.045 47 F HA -0.362 4.177 4.527 0.020 0.000 0.297 47 F C 1.454 177.310 175.800 0.093 0.000 1.114 47 F CA 2.068 60.142 58.000 0.123 0.000 1.207 47 F CB 0.071 39.087 39.000 0.028 0.000 0.964 47 F HN 0.129 nan 8.300 nan 0.000 0.486 48 D N -0.597 119.887 120.400 0.140 0.000 2.117 48 D HA -0.158 4.494 4.640 0.020 0.000 0.197 48 D C 2.273 178.582 176.300 0.014 0.000 0.987 48 D CA 2.104 56.140 54.000 0.060 0.000 0.829 48 D CB -0.795 40.105 40.800 0.166 0.000 0.961 48 D HN 0.341 nan 8.370 nan 0.000 0.460 49 T N 1.017 115.581 114.554 0.017 0.000 2.720 49 T HA -0.106 4.256 4.350 0.020 0.000 0.268 49 T C 2.293 176.958 174.700 -0.059 0.000 1.037 49 T CA 0.816 62.913 62.100 -0.004 0.000 1.144 49 T CB -0.313 68.557 68.868 0.002 0.000 0.864 49 T HN -0.021 nan 8.240 nan 0.000 0.444 50 V N 0.288 120.150 119.914 -0.087 0.000 2.270 50 V HA -0.119 4.013 4.120 0.020 0.000 0.245 50 V C 2.103 178.066 176.094 -0.218 0.000 1.043 50 V CA 1.294 63.501 62.300 -0.155 0.000 1.014 50 V CB -0.647 31.096 31.823 -0.133 0.000 0.645 50 V HN 0.634 nan 8.190 nan 0.000 0.447 51 W N 1.280 122.343 121.300 -0.394 0.000 2.333 51 W HA -0.211 4.461 4.660 0.019 0.000 0.316 51 W C 2.253 178.619 176.519 -0.255 0.000 1.215 51 W CA 2.353 59.456 57.345 -0.404 0.000 1.278 51 W CB -0.388 28.652 29.460 -0.699 0.000 1.154 51 W HN 0.362 nan 8.180 nan 0.000 0.486 52 D N -0.746 119.681 120.400 0.045 0.000 2.178 52 D HA -0.138 4.514 4.640 0.020 0.000 0.201 52 D C 2.098 178.326 176.300 -0.120 0.000 0.980 52 D CA 1.981 56.002 54.000 0.036 0.000 0.842 52 D CB -0.647 40.205 40.800 0.087 0.000 0.948 52 D HN 0.100 nan 8.370 nan 0.000 0.472 53 T N 0.602 115.030 114.554 -0.209 0.000 2.777 53 T HA -0.100 4.261 4.350 0.020 0.000 0.266 53 T C 2.237 176.483 174.700 -0.756 0.000 1.040 53 T CA 1.546 63.471 62.100 -0.291 0.000 1.141 53 T CB -0.212 68.526 68.868 -0.216 0.000 0.868 53 T HN 0.152 nan 8.240 nan 0.000 0.444 54 V N -0.548 118.766 119.914 -0.999 0.000 2.667 54 V HA -0.070 4.062 4.120 0.020 0.000 0.252 54 V C 2.459 178.105 176.094 -0.746 0.000 1.065 54 V CA 0.812 62.273 62.300 -1.397 0.000 1.083 54 V CB -1.670 29.493 31.823 -1.099 0.000 0.692 54 V HN 0.489 nan 8.190 nan 0.000 0.468 55 C N 0.827 119.835 119.300 -0.487 0.000 2.430 55 C HA -0.019 4.453 4.460 0.020 0.000 0.288 55 C C 2.484 177.420 174.990 -0.090 0.000 1.448 55 C CA 1.327 60.214 59.018 -0.218 0.000 1.784 55 C CB -1.413 26.288 27.740 -0.064 0.000 1.776 55 C HN 0.671 nan 8.230 nan 0.000 0.547 56 E N -1.533 118.601 120.200 -0.109 0.000 2.472 56 E HA -0.004 4.357 4.350 0.020 0.000 0.196 56 E C 0.360 177.115 176.600 0.258 0.000 1.033 56 E CA -0.072 56.373 56.400 0.076 0.000 0.886 56 E CB 0.226 29.994 29.700 0.113 0.000 0.944 56 E HN 0.586 nan 8.360 nan 0.000 0.492 57 W N 0.956 122.249 121.300 -0.012 0.000 2.030 57 W HA 0.365 5.037 4.660 0.020 0.000 0.371 57 W C 1.367 177.879 176.519 -0.011 0.000 1.456 57 W CA -0.657 56.681 57.345 -0.012 0.000 1.570 57 W CB -0.470 28.980 29.460 -0.017 0.000 1.249 57 W HN -0.092 nan 8.180 nan 0.000 0.677 58 G N 0.566 109.495 108.800 0.215 0.000 3.348 58 G HA2 -0.008 3.963 3.960 0.020 0.000 0.180 58 G HA3 -0.008 3.963 3.960 0.020 0.000 0.180 58 G C -0.070 174.888 174.900 0.095 0.000 1.915 58 G CA -0.488 44.681 45.100 0.114 0.000 0.937 58 G HN 0.362 nan 8.290 nan 0.000 0.564 59 N N 0.921 119.651 118.700 0.049 0.000 2.468 59 N HA 0.310 5.061 4.740 0.020 0.000 0.265 59 N C 0.232 175.767 175.510 0.041 0.000 1.199 59 N CA 0.085 53.145 53.050 0.016 0.000 0.928 59 N CB 1.513 39.982 38.487 -0.031 0.000 1.059 59 N HN 0.418 nan 8.380 nan 0.000 0.467 60 V N -0.550 119.388 119.914 0.040 0.000 3.156 60 V HA 0.687 4.819 4.120 0.020 0.000 0.311 60 V C -0.020 176.103 176.094 0.049 0.000 1.208 60 V CA -0.817 61.529 62.300 0.076 0.000 1.063 60 V CB 1.936 33.823 31.823 0.106 0.000 1.098 60 V HN 0.456 nan 8.190 nan 0.000 0.452 61 T N 1.374 115.997 114.554 0.115 0.000 2.809 61 T HA 0.550 4.912 4.350 0.020 0.000 0.296 61 T C -0.228 174.602 174.700 0.218 0.000 1.015 61 T CA -0.110 62.060 62.100 0.117 0.000 0.954 61 T CB 0.905 69.831 68.868 0.096 0.000 0.950 61 T HN 0.925 nan 8.240 nan 0.000 0.450 62 T N 5.316 120.005 114.554 0.225 0.000 2.795 62 T HA 0.693 5.054 4.350 0.020 0.000 0.282 62 T C -0.341 174.518 174.700 0.264 0.000 0.980 62 T CA -0.635 61.621 62.100 0.260 0.000 1.012 62 T CB 0.355 69.394 68.868 0.284 0.000 0.936 62 T HN 0.534 nan 8.240 nan 0.000 0.457 63 L N 1.127 122.507 121.223 0.262 0.000 2.568 63 L HA 0.946 5.298 4.340 0.020 0.000 0.257 63 L C -0.919 176.079 176.870 0.214 0.000 1.024 63 L CA -1.406 53.568 54.840 0.223 0.000 0.854 63 L CB 1.225 43.404 42.059 0.199 0.000 1.460 63 L HN 0.409 nan 8.230 nan 0.000 0.409 64 V N -1.822 118.197 119.914 0.175 0.000 2.604 64 V HA 0.657 4.789 4.120 0.020 0.000 0.305 64 V C -0.968 175.238 176.094 0.187 0.000 1.043 64 V CA -0.345 62.059 62.300 0.173 0.000 0.888 64 V CB 1.295 33.199 31.823 0.136 0.000 0.995 64 V HN 1.067 nan 8.190 nan 0.000 0.429 65 H N 3.138 122.268 119.070 0.100 0.000 2.792 65 H HA 0.678 5.244 4.556 0.017 0.000 0.298 65 H C 0.110 175.484 175.328 0.076 0.000 1.042 65 H CA 0.165 56.266 56.048 0.088 0.000 1.300 65 H CB 1.206 31.025 29.762 0.095 0.000 1.431 65 H HN 1.119 nan 8.280 nan 0.000 0.496 66 T N 0.710 115.452 114.554 0.314 0.000 2.889 66 T HA 0.494 4.856 4.350 0.020 0.000 0.278 66 T C 1.522 176.376 174.700 0.256 0.000 0.995 66 T CA -0.271 61.965 62.100 0.226 0.000 0.966 66 T CB 1.239 70.187 68.868 0.135 0.000 1.237 66 T HN 0.525 nan 8.240 nan 0.000 0.591 67 A N -0.003 122.912 122.820 0.158 0.000 2.019 67 A HA -0.002 4.330 4.320 0.020 0.000 0.219 67 A C 1.722 179.376 177.584 0.116 0.000 1.164 67 A CA 1.567 53.684 52.037 0.134 0.000 0.644 67 A CB -0.738 18.315 19.000 0.090 0.000 0.805 67 A HN 0.866 nan 8.150 nan 0.000 0.449 68 D N -1.937 118.520 120.400 0.096 0.000 2.454 68 D HA 0.269 4.921 4.640 0.020 0.000 0.214 68 D C -0.204 176.125 176.300 0.048 0.000 1.088 68 D CA 0.467 54.507 54.000 0.066 0.000 0.855 68 D CB 1.029 41.861 40.800 0.054 0.000 1.025 68 D HN 0.177 nan 8.370 nan 0.000 0.502 69 V N 1.614 121.558 119.914 0.050 0.000 2.971 69 V HA 0.346 4.478 4.120 0.020 0.000 0.309 69 V C -1.091 174.989 176.094 -0.023 0.000 1.130 69 V CA -0.889 61.421 62.300 0.016 0.000 0.964 69 V CB 3.472 35.313 31.823 0.031 0.000 1.029 69 V HN -0.058 nan 8.190 nan 0.000 0.427 70 I N 4.551 125.077 120.570 -0.075 0.000 2.466 70 I HA 0.478 4.659 4.170 0.020 0.000 0.279 70 I C -1.380 174.718 176.117 -0.033 0.000 1.033 70 I CA -0.315 60.908 61.300 -0.128 0.000 1.123 70 I CB 1.011 38.832 38.000 -0.298 0.000 1.237 70 I HN 0.531 nan 8.210 nan 0.000 0.460 71 L N 7.934 129.172 121.223 0.024 0.000 2.282 71 L HA 0.481 4.833 4.340 0.020 0.000 0.288 71 L C -0.215 176.707 176.870 0.087 0.000 1.033 71 L CA -0.408 54.465 54.840 0.054 0.000 0.807 71 L CB 1.462 43.563 42.059 0.070 0.000 1.209 71 L HN 0.559 nan 8.230 nan 0.000 0.423 72 E N 4.091 124.343 120.200 0.088 0.000 2.256 72 E HA 0.407 4.769 4.350 0.020 0.000 0.267 72 E C -1.446 175.257 176.600 0.172 0.000 0.892 72 E CA -0.727 55.743 56.400 0.117 0.000 0.775 72 E CB 2.898 32.628 29.700 0.051 0.000 1.207 72 E HN 0.359 nan 8.360 nan 0.000 0.420 73 F N 1.239 121.225 119.950 0.060 0.000 2.499 73 F HA 0.394 4.932 4.527 0.019 0.000 0.333 73 F C -1.096 174.737 175.800 0.056 0.000 1.138 73 F CA -0.461 57.572 58.000 0.055 0.000 0.945 73 F CB 1.849 40.887 39.000 0.063 0.000 1.181 73 F HN 0.335 nan 8.300 nan 0.000 0.435 74 S N 4.217 119.444 115.700 -0.787 0.000 2.457 74 S HA 0.875 5.357 4.470 0.020 0.000 0.289 74 S C 0.046 174.022 174.600 -1.041 0.000 1.163 74 S CA 0.037 57.857 58.200 -0.634 0.000 1.078 74 S CB 0.990 63.987 63.200 -0.337 0.000 0.987 74 S HN 1.225 nan 8.310 nan 0.000 0.482 75 G N 2.461 110.910 108.800 -0.585 0.000 2.341 75 G HA2 0.175 4.147 3.960 0.020 0.000 0.293 75 G HA3 0.175 4.147 3.960 0.020 0.000 0.293 75 G C -1.817 173.116 174.900 0.055 0.000 1.298 75 G CA -0.990 43.929 45.100 -0.301 0.000 0.868 75 G HN 0.538 nan 8.290 nan 0.000 0.540 76 E N -0.421 119.872 120.200 0.155 0.000 2.392 76 E HA 0.282 4.644 4.350 0.020 0.000 0.264 76 E C -0.018 176.718 176.600 0.227 0.000 1.024 76 E CA -0.471 56.020 56.400 0.152 0.000 0.903 76 E CB 1.634 31.406 29.700 0.121 0.000 0.963 76 E HN 0.415 nan 8.360 nan 0.000 0.432 77 L N 6.073 127.353 121.223 0.095 0.000 2.462 77 L HA 0.114 4.466 4.340 0.020 0.000 0.272 77 L C -2.178 174.768 176.870 0.126 0.000 1.166 77 L CA -0.995 53.864 54.840 0.032 0.000 0.880 77 L CB 0.232 42.105 42.059 -0.310 0.000 1.142 77 L HN 0.338 nan 8.230 nan 0.000 0.473 78 P HA 0.192 nan 4.420 nan 0.000 0.278 78 P C -1.015 176.532 177.300 0.411 0.000 1.238 78 P CA -0.503 62.733 63.100 0.226 0.000 0.794 78 P CB 0.946 32.704 31.700 0.097 0.000 0.955 79 S N 0.843 116.715 115.700 0.287 0.000 2.645 79 S HA 0.755 5.237 4.470 0.020 0.000 0.266 79 S C 0.382 175.026 174.600 0.073 0.000 1.258 79 S CA -0.221 58.179 58.200 0.334 0.000 0.990 79 S CB 0.741 64.068 63.200 0.212 0.000 0.967 79 S HN 0.726 nan 8.310 nan 0.000 0.556 80 G N -0.371 108.354 108.800 -0.124 0.000 2.682 80 G HA2 0.658 4.630 3.960 0.020 0.000 0.290 80 G HA3 0.658 4.630 3.960 0.020 0.000 0.290 80 G C -1.546 172.989 174.900 -0.609 0.000 1.425 80 G CA -0.992 43.580 45.100 -0.881 0.000 0.807 80 G HN 1.114 nan 8.290 nan 0.000 0.482 81 F N -1.483 117.990 119.950 -0.795 0.000 2.569 81 F HA 0.701 5.241 4.527 0.022 0.000 0.312 81 F C -0.713 174.926 175.800 -0.268 0.000 1.109 81 F CA -1.558 56.256 58.000 -0.311 0.000 0.919 81 F CB 0.966 39.874 39.000 -0.154 0.000 1.211 81 F HN 0.487 nan 8.300 nan 0.000 0.446 82 H N 2.753 121.878 119.070 0.092 0.000 2.767 82 H HA 0.672 5.239 4.556 0.019 0.000 0.316 82 H C -0.208 175.111 175.328 -0.016 0.000 1.059 82 H CA 0.228 56.298 56.048 0.036 0.000 1.461 82 H CB 0.808 30.633 29.762 0.104 0.000 1.475 82 H HN 0.744 nan 8.280 nan 0.000 0.531 83 R N 1.028 121.520 120.500 -0.014 0.000 2.725 83 R HA 0.115 4.467 4.340 0.020 0.000 0.254 83 R C -1.070 175.125 176.300 -0.175 0.000 1.076 83 R CA -0.614 55.380 56.100 -0.178 0.000 0.940 83 R CB 0.675 30.795 30.300 -0.299 0.000 1.260 83 R HN 0.932 nan 8.270 nan 0.000 0.466 84 H N 1.567 120.707 119.070 0.116 0.000 2.958 84 H HA -0.169 4.398 4.556 0.019 0.000 0.274 84 H C 0.725 176.178 175.328 0.208 0.000 1.184 84 H CA 1.667 57.788 56.048 0.122 0.000 1.143 84 H CB -1.493 28.316 29.762 0.077 0.000 1.297 84 H HN 1.180 nan 8.280 nan 0.000 0.356 85 G N -1.329 107.583 108.800 0.187 0.000 2.136 85 G HA2 -0.286 3.686 3.960 0.020 0.000 0.242 85 G HA3 -0.286 3.686 3.960 0.020 0.000 0.242 85 G C -0.353 174.466 174.900 -0.136 0.000 0.989 85 G CA 0.471 45.594 45.100 0.038 0.000 0.682 85 G HN 0.553 nan 8.290 nan 0.000 0.522 86 Y N -1.691 118.596 120.300 -0.021 0.000 2.581 86 Y HA 0.664 5.224 4.550 0.016 0.000 0.345 86 Y C -0.384 175.441 175.900 -0.124 0.000 1.036 86 Y CA -1.866 56.195 58.100 -0.065 0.000 1.042 86 Y CB 1.366 39.783 38.460 -0.071 0.000 1.289 86 Y HN 0.134 nan 8.280 nan 0.000 0.471 87 F N 3.890 123.693 119.950 -0.244 0.000 2.334 87 F HA 0.455 4.993 4.527 0.018 0.000 0.367 87 F C -0.618 174.898 175.800 -0.472 0.000 1.115 87 F CA -0.987 56.666 58.000 -0.579 0.000 1.116 87 F CB 0.299 38.804 39.000 -0.824 0.000 1.230 87 F HN 0.374 nan 8.300 nan 0.000 0.484 88 N N 7.929 126.020 118.700 -1.015 0.000 2.419 88 N HA 0.271 5.022 4.740 0.020 0.000 0.264 88 N C -0.529 174.354 175.510 -1.045 0.000 1.031 88 N CA -0.336 52.143 53.050 -0.951 0.000 0.951 88 N CB 1.824 39.647 38.487 -1.107 0.000 1.101 88 N HN 0.566 nan 8.380 nan 0.000 0.488 89 L N 2.141 122.923 121.223 -0.734 0.000 2.417 89 L HA 0.232 4.584 4.340 0.020 0.000 0.268 89 L C 1.875 178.578 176.870 -0.278 0.000 1.158 89 L CA -0.309 54.235 54.840 -0.493 0.000 0.819 89 L CB 0.939 42.803 42.059 -0.324 0.000 1.112 89 L HN 0.380 nan 8.230 nan 0.000 0.458 90 R N 1.492 121.914 120.500 -0.131 0.000 2.193 90 R HA 0.078 4.430 4.340 0.020 0.000 0.213 90 R C 0.672 176.924 176.300 -0.080 0.000 1.055 90 R CA 0.582 56.663 56.100 -0.032 0.000 0.995 90 R CB 0.059 30.366 30.300 0.013 0.000 0.893 90 R HN 0.993 nan 8.270 nan 0.000 0.459 91 G N 0.445 109.178 108.800 -0.112 0.000 2.919 91 G HA2 -0.164 3.808 3.960 0.020 0.000 0.225 91 G HA3 -0.164 3.808 3.960 0.020 0.000 0.225 91 G C -0.356 174.465 174.900 -0.133 0.000 1.117 91 G CA -0.119 44.895 45.100 -0.144 0.000 1.033 91 G HN 0.388 nan 8.290 nan 0.000 0.532 92 K N 1.116 121.463 120.400 -0.087 0.000 2.395 92 K HA 0.467 4.799 4.320 0.020 0.000 0.283 92 K C 1.007 177.677 176.600 0.117 0.000 1.068 92 K CA 0.485 56.821 56.287 0.082 0.000 1.039 92 K CB -0.602 32.007 32.500 0.182 0.000 0.924 92 K HN 1.439 nan 8.250 nan 0.000 0.468 93 H N 0.772 119.875 119.070 0.056 0.000 1.572 93 H HA -0.159 4.409 4.556 0.019 0.000 0.327 93 H C 1.590 176.991 175.328 0.122 0.000 0.781 93 H CA 1.916 58.018 56.048 0.090 0.000 1.092 93 H CB -1.249 28.590 29.762 0.128 0.000 1.489 93 H HN 1.326 nan 8.280 nan 0.000 0.255 94 G N 0.063 108.897 108.800 0.056 0.000 2.905 94 G HA2 -0.255 3.717 3.960 0.020 0.000 0.199 94 G HA3 -0.255 3.717 3.960 0.020 0.000 0.199 94 G C 0.374 175.170 174.900 -0.174 0.000 1.370 94 G CA -0.214 44.905 45.100 0.032 0.000 0.966 94 G HN 0.674 nan 8.290 nan 0.000 0.522 95 M N 2.488 121.749 119.600 -0.565 0.000 2.216 95 M HA 0.633 5.124 4.480 0.020 0.000 0.356 95 M C 0.395 176.461 176.300 -0.390 0.000 1.205 95 M CA 0.598 55.521 55.300 -0.629 0.000 1.122 95 M CB 1.333 33.173 32.600 -1.266 0.000 1.571 95 M HN 0.962 nan 8.290 nan 0.000 0.464 96 S N 2.989 118.529 115.700 -0.267 0.000 2.776 96 S HA 1.068 5.549 4.470 0.020 0.000 0.292 96 S C -0.331 174.112 174.600 -0.263 0.000 1.187 96 S CA -0.226 57.823 58.200 -0.251 0.000 0.834 96 S CB 1.507 64.578 63.200 -0.215 0.000 1.199 96 S HN 1.405 nan 8.310 nan 0.000 0.514 97 G N -0.224 108.318 108.800 -0.431 0.000 2.340 97 G HA2 0.426 4.398 3.960 0.020 0.000 0.282 97 G HA3 0.426 4.398 3.960 0.020 0.000 0.282 97 G C -2.261 172.133 174.900 -0.844 0.000 1.312 97 G CA -0.815 43.990 45.100 -0.492 0.000 0.942 97 G HN 1.183 nan 8.290 nan 0.000 0.495 98 H N -1.235 117.774 119.070 -0.101 0.000 2.865 98 H HA 0.718 5.285 4.556 0.019 0.000 0.362 98 H C -0.582 174.755 175.328 0.014 0.000 1.114 98 H CA -0.516 55.481 56.048 -0.085 0.000 1.208 98 H CB 1.850 31.562 29.762 -0.083 0.000 1.727 98 H HN 0.556 nan 8.280 nan 0.000 0.534 99 I N 2.192 122.807 120.570 0.075 0.000 2.436 99 I HA 0.251 4.432 4.170 0.020 0.000 0.289 99 I C -0.320 175.741 176.117 -0.093 0.000 1.010 99 I CA -0.802 60.495 61.300 -0.005 0.000 1.098 99 I CB 1.852 39.795 38.000 -0.094 0.000 1.266 99 I HN 0.403 nan 8.210 nan 0.000 0.434 100 K N 5.476 125.783 120.400 -0.155 0.000 2.083 100 K HA 0.263 4.595 4.320 0.020 0.000 0.246 100 K C 1.052 177.459 176.600 -0.322 0.000 1.160 100 K CA -0.132 55.961 56.287 -0.323 0.000 1.060 100 K CB 0.571 32.867 32.500 -0.340 0.000 1.417 100 K HN 0.787 nan 8.250 nan 0.000 0.329 101 A N 1.975 124.510 122.820 -0.476 0.000 2.019 101 A HA -0.206 4.125 4.320 0.020 0.000 0.219 101 A C 2.073 179.428 177.584 -0.381 0.000 1.164 101 A CA 1.439 53.036 52.037 -0.734 0.000 0.644 101 A CB -0.166 17.982 19.000 -1.421 0.000 0.805 101 A HN 0.616 nan 8.150 nan 0.000 0.449 102 E N 0.826 120.856 120.200 -0.283 0.000 2.204 102 E HA -0.155 4.207 4.350 0.020 0.000 0.195 102 E C 1.291 177.805 176.600 -0.143 0.000 0.990 102 E CA 1.414 57.697 56.400 -0.196 0.000 0.821 102 E CB -0.226 29.362 29.700 -0.185 0.000 0.750 102 E HN 0.578 nan 8.360 nan 0.000 0.477 103 N N -0.826 117.790 118.700 -0.140 0.000 2.467 103 N HA -0.012 4.739 4.740 0.020 0.000 0.184 103 N C -0.564 174.942 175.510 -0.006 0.000 1.106 103 N CA 0.317 53.326 53.050 -0.069 0.000 0.892 103 N CB -0.153 38.296 38.487 -0.062 0.000 0.969 103 N HN 0.125 nan 8.380 nan 0.000 0.454 104 C N 1.114 120.412 119.300 -0.003 0.000 2.464 104 C HA 0.241 4.713 4.460 0.020 0.000 0.370 104 C C 1.955 176.985 174.990 0.066 0.000 1.267 104 C CA -0.648 58.442 59.018 0.119 0.000 1.781 104 C CB -0.336 27.565 27.740 0.269 0.000 2.431 104 C HN 0.439 nan 8.230 nan 0.000 0.556 105 T N -1.467 113.121 114.554 0.057 0.000 3.037 105 T HA 0.130 4.492 4.350 0.020 0.000 0.251 105 T C 0.484 174.929 174.700 -0.426 0.000 1.079 105 T CA 0.699 62.705 62.100 -0.157 0.000 1.067 105 T CB 0.130 68.922 68.868 -0.125 0.000 0.948 105 T HN 0.809 nan 8.240 nan 0.000 0.496 106 H N -0.456 118.712 119.070 0.163 0.000 3.016 106 H HA 0.620 5.187 4.556 0.018 0.000 0.362 106 H C -1.352 174.123 175.328 0.245 0.000 1.233 106 H CA -1.039 55.098 56.048 0.149 0.000 1.124 106 H CB 2.040 31.837 29.762 0.060 0.000 1.850 106 H HN 0.123 nan 8.280 nan 0.000 0.549 107 I N 1.163 121.894 120.570 0.269 0.000 2.571 107 I HA 0.480 4.662 4.170 0.020 0.000 0.289 107 I C -0.585 175.570 176.117 0.063 0.000 1.115 107 I CA -0.660 60.680 61.300 0.066 0.000 1.045 107 I CB 2.058 39.977 38.000 -0.135 0.000 1.238 107 I HN 0.557 nan 8.210 nan 0.000 0.424 108 A N 6.571 129.439 122.820 0.080 0.000 2.350 108 A HA 0.898 5.230 4.320 0.020 0.000 0.324 108 A C -1.319 176.242 177.584 -0.037 0.000 1.118 108 A CA -0.466 51.612 52.037 0.069 0.000 0.783 108 A CB 1.278 20.414 19.000 0.227 0.000 1.236 108 A HN 0.555 nan 8.150 nan 0.000 0.457 109 L N 2.993 124.188 121.223 -0.047 0.000 2.287 109 L HA 0.650 5.001 4.340 0.020 0.000 0.287 109 L C -0.086 176.876 176.870 0.154 0.000 1.022 109 L CA -0.017 54.804 54.840 -0.031 0.000 0.814 109 L CB 1.245 43.068 42.059 -0.394 0.000 1.217 109 L HN 0.703 nan 8.230 nan 0.000 0.420 110 I N -0.374 120.374 120.570 0.296 0.000 2.828 110 I HA 0.697 4.879 4.170 0.020 0.000 0.302 110 I C -1.179 175.061 176.117 0.204 0.000 1.101 110 I CA -0.551 60.875 61.300 0.211 0.000 1.031 110 I CB 2.668 40.723 38.000 0.091 0.000 1.231 110 I HN 0.525 nan 8.210 nan 0.000 0.427 111 E N 4.677 124.963 120.200 0.143 0.000 2.246 111 E HA 0.626 4.987 4.350 0.020 0.000 0.266 111 E C -1.387 175.251 176.600 0.063 0.000 0.880 111 E CA -0.850 55.595 56.400 0.074 0.000 0.762 111 E CB 2.413 32.183 29.700 0.117 0.000 1.180 111 E HN 0.723 nan 8.360 nan 0.000 0.416 112 R N 1.077 121.611 120.500 0.058 0.000 2.752 112 R HA 0.433 4.785 4.340 0.020 0.000 0.277 112 R C -1.283 175.069 176.300 0.087 0.000 1.024 112 R CA -1.130 55.005 56.100 0.060 0.000 0.866 112 R CB 1.021 31.353 30.300 0.052 0.000 1.278 112 R HN 0.124 nan 8.270 nan 0.000 0.473 113 K N 0.777 121.228 120.400 0.086 0.000 2.118 113 K HA 0.428 4.759 4.320 0.020 0.000 0.267 113 K C -1.313 175.420 176.600 0.222 0.000 0.991 113 K CA -0.416 55.941 56.287 0.116 0.000 0.916 113 K CB 1.259 33.798 32.500 0.065 0.000 1.041 113 K HN 0.486 nan 8.250 nan 0.000 0.455 114 F N 3.327 123.293 119.950 0.027 0.000 2.574 114 F HA 0.149 4.688 4.527 0.020 0.000 0.313 114 F C -0.154 175.652 175.800 0.010 0.000 1.130 114 F CA -0.986 57.032 58.000 0.031 0.000 0.936 114 F CB 1.103 40.135 39.000 0.053 0.000 1.219 114 F HN 0.454 nan 8.300 nan 0.000 0.445 115 M N 4.636 124.017 119.600 -0.365 0.000 2.503 115 M HA -0.221 4.270 4.480 0.020 0.000 0.199 115 M C 0.969 177.161 176.300 -0.181 0.000 0.466 115 M CA 1.354 56.405 55.300 -0.416 0.000 0.510 115 M CB -2.742 29.446 32.600 -0.687 0.000 1.858 115 M HN 1.340 nan 8.290 nan 0.000 0.799 116 G N -0.956 107.801 108.800 -0.071 0.000 2.205 116 G HA2 -0.300 3.672 3.960 0.020 0.000 0.261 116 G HA3 -0.300 3.672 3.960 0.020 0.000 0.261 116 G C 0.194 175.079 174.900 -0.024 0.000 0.980 116 G CA 0.774 45.852 45.100 -0.038 0.000 0.632 116 G HN 0.510 nan 8.290 nan 0.000 0.533 117 M N 0.545 120.132 119.600 -0.022 0.000 2.644 117 M HA 0.442 4.934 4.480 0.020 0.000 0.316 117 M C -0.580 175.743 176.300 0.038 0.000 1.200 117 M CA -0.947 54.352 55.300 -0.003 0.000 0.944 117 M CB 1.126 33.713 32.600 -0.022 0.000 1.691 117 M HN -0.055 nan 8.290 nan 0.000 0.471 118 D N 1.464 121.879 120.400 0.025 0.000 2.414 118 D HA 0.228 4.879 4.640 0.020 0.000 0.242 118 D C -0.544 175.785 176.300 0.049 0.000 1.129 118 D CA 0.794 54.812 54.000 0.030 0.000 0.885 118 D CB 1.025 41.826 40.800 0.002 0.000 1.198 118 D HN 0.415 nan 8.370 nan 0.000 0.437 119 T N 0.101 114.695 114.554 0.066 0.000 2.933 119 T HA 0.689 5.050 4.350 0.020 0.000 0.305 119 T C -1.687 173.017 174.700 0.006 0.000 1.092 119 T CA -0.598 61.567 62.100 0.109 0.000 1.008 119 T CB 1.140 70.167 68.868 0.266 0.000 1.102 119 T HN 0.311 nan 8.240 nan 0.000 0.469 120 A N 2.644 125.412 122.820 -0.086 0.000 2.359 120 A HA 0.860 5.192 4.320 0.020 0.000 0.303 120 A C -0.375 177.034 177.584 -0.291 0.000 1.066 120 A CA -0.565 51.245 52.037 -0.377 0.000 0.730 120 A CB 1.206 19.684 19.000 -0.870 0.000 1.211 120 A HN 1.134 nan 8.150 nan 0.000 0.439 121 S N 1.123 116.679 115.700 -0.241 0.000 2.588 121 S HA 0.836 5.318 4.470 0.020 0.000 0.275 121 S C -0.951 173.611 174.600 -0.063 0.000 1.130 121 S CA -0.632 57.340 58.200 -0.381 0.000 0.855 121 S CB 1.184 63.751 63.200 -1.055 0.000 1.116 121 S HN 0.611 nan 8.310 nan 0.000 0.472 122 I N 1.471 121.946 120.570 -0.158 0.000 2.418 122 I HA 0.428 4.610 4.170 0.020 0.000 0.287 122 I C -1.512 174.422 176.117 -0.306 0.000 1.008 122 I CA -0.695 60.497 61.300 -0.180 0.000 1.104 122 I CB 1.632 39.525 38.000 -0.179 0.000 1.264 122 I HN 0.423 nan 8.210 nan 0.000 0.438 123 L N 6.636 127.638 121.223 -0.369 0.000 2.329 123 L HA 0.520 4.872 4.340 0.020 0.000 0.279 123 L C -0.932 175.592 176.870 -0.577 0.000 1.014 123 L CA -0.089 54.487 54.840 -0.441 0.000 0.814 123 L CB 1.252 42.989 42.059 -0.537 0.000 1.257 123 L HN 0.271 nan 8.230 nan 0.000 0.424 124 F N 3.365 123.142 119.950 -0.287 0.000 2.388 124 F HA 0.525 5.063 4.527 0.018 0.000 0.358 124 F C -0.286 175.411 175.800 -0.171 0.000 1.122 124 F CA -0.382 57.578 58.000 -0.066 0.000 1.056 124 F CB 0.714 39.784 39.000 0.117 0.000 1.155 124 F HN 0.148 nan 8.300 nan 0.000 0.461 125 F N 2.414 122.505 119.950 0.235 0.000 2.458 125 F HA 0.394 4.931 4.527 0.016 0.000 0.330 125 F C 0.570 176.473 175.800 0.170 0.000 1.082 125 F CA -0.975 57.133 58.000 0.180 0.000 0.995 125 F CB 1.255 40.342 39.000 0.145 0.000 1.170 125 F HN 0.477 nan 8.300 nan 0.000 0.478 126 N N 1.693 120.599 118.700 0.343 0.000 2.447 126 N HA 0.201 4.953 4.740 0.020 0.000 0.271 126 N C 0.453 176.087 175.510 0.206 0.000 1.226 126 N CA -0.773 52.403 53.050 0.209 0.000 0.980 126 N CB 1.078 39.647 38.487 0.137 0.000 1.206 126 N HN 0.736 nan 8.380 nan 0.000 0.558 127 K N -0.493 119.987 120.400 0.133 0.000 2.442 127 K HA -0.137 4.195 4.320 0.020 0.000 0.199 127 K C 0.631 177.289 176.600 0.097 0.000 1.044 127 K CA 1.378 57.735 56.287 0.118 0.000 0.941 127 K CB -0.166 32.375 32.500 0.068 0.000 0.759 127 K HN 0.589 nan 8.250 nan 0.000 0.472 128 E N 0.433 120.693 120.200 0.099 0.000 2.489 128 E HA 0.027 4.389 4.350 0.020 0.000 0.193 128 E C 0.630 177.280 176.600 0.084 0.000 1.057 128 E CA 0.261 56.708 56.400 0.078 0.000 0.866 128 E CB 0.193 29.938 29.700 0.075 0.000 0.916 128 E HN 0.637 nan 8.360 nan 0.000 0.500 129 G N 2.126 110.996 108.800 0.117 0.000 2.143 129 G HA2 -0.301 3.671 3.960 0.020 0.000 0.248 129 G HA3 -0.301 3.671 3.960 0.020 0.000 0.248 129 G C 0.266 175.330 174.900 0.273 0.000 0.991 129 G CA 0.638 45.777 45.100 0.066 0.000 0.689 129 G HN 0.324 nan 8.290 nan 0.000 0.522 130 S N -0.335 115.557 115.700 0.321 0.000 2.565 130 S HA 0.783 5.265 4.470 0.020 0.000 0.290 130 S C 0.551 175.334 174.600 0.304 0.000 1.150 130 S CA 0.568 58.943 58.200 0.290 0.000 1.058 130 S CB 1.474 64.769 63.200 0.157 0.000 1.032 130 S HN 1.808 nan 8.310 nan 0.000 0.510 131 A N 5.127 127.994 122.820 0.080 0.000 2.350 131 A HA 0.409 4.741 4.320 0.020 0.000 0.293 131 A C 1.071 178.651 177.584 -0.005 0.000 1.231 131 A CA -0.511 51.404 52.037 -0.204 0.000 0.883 131 A CB -0.310 18.520 19.000 -0.284 0.000 1.133 131 A HN 1.025 nan 8.150 nan 0.000 0.533 132 M N 1.756 121.383 119.600 0.045 0.000 2.254 132 M HA 0.111 4.603 4.480 0.020 0.000 0.265 132 M C 0.189 176.556 176.300 0.112 0.000 1.066 132 M CA 1.349 56.706 55.300 0.095 0.000 1.123 132 M CB -0.174 32.493 32.600 0.112 0.000 1.388 132 M HN 0.571 nan 8.290 nan 0.000 0.425 133 L N -0.596 120.713 121.223 0.144 0.000 2.582 133 L HA 0.468 4.820 4.340 0.020 0.000 0.257 133 L C -1.722 175.300 176.870 0.254 0.000 0.974 133 L CA -0.503 54.456 54.840 0.199 0.000 0.851 133 L CB 2.004 44.172 42.059 0.182 0.000 1.424 133 L HN -0.072 nan 8.230 nan 0.000 0.412 134 K N 4.452 124.997 120.400 0.242 0.000 2.469 134 K HA 0.698 5.030 4.320 0.020 0.000 0.254 134 K C -1.625 175.099 176.600 0.207 0.000 0.939 134 K CA -0.849 55.542 56.287 0.174 0.000 0.812 134 K CB 2.634 35.225 32.500 0.152 0.000 1.301 134 K HN 0.291 nan 8.250 nan 0.000 0.433 135 I N 2.773 123.390 120.570 0.078 0.000 2.418 135 I HA 0.370 4.552 4.170 0.020 0.000 0.287 135 I C -0.838 175.255 176.117 -0.040 0.000 1.008 135 I CA -0.638 60.723 61.300 0.103 0.000 1.104 135 I CB 0.817 38.854 38.000 0.061 0.000 1.264 135 I HN 0.508 nan 8.210 nan 0.000 0.438 136 F N 5.248 125.248 119.950 0.082 0.000 2.443 136 F HA 0.454 4.991 4.527 0.018 0.000 0.335 136 F C 0.364 176.193 175.800 0.048 0.000 1.104 136 F CA -0.869 57.165 58.000 0.058 0.000 1.013 136 F CB 1.439 40.469 39.000 0.051 0.000 1.136 136 F HN 0.152 nan 8.300 nan 0.000 0.470 137 L N 2.379 123.695 121.223 0.155 0.000 2.483 137 L HA 0.240 4.592 4.340 0.020 0.000 0.276 137 L C 1.014 177.934 176.870 0.083 0.000 1.213 137 L CA 0.373 55.268 54.840 0.090 0.000 0.843 137 L CB -0.090 41.926 42.059 -0.072 0.000 1.107 137 L HN 0.733 nan 8.230 nan 0.000 0.487 138 G N 2.720 111.555 108.800 0.057 0.000 2.651 138 G HA2 0.471 4.443 3.960 0.020 0.000 0.260 138 G HA3 0.471 4.443 3.960 0.020 0.000 0.260 138 G C -0.249 174.649 174.900 -0.003 0.000 1.216 138 G CA -0.578 44.537 45.100 0.025 0.000 0.913 138 G HN 0.573 nan 8.290 nan 0.000 0.535 139 R N -0.516 119.976 120.500 -0.014 0.000 2.807 139 R HA 0.283 4.635 4.340 0.020 0.000 0.276 139 R C -0.872 175.411 176.300 -0.027 0.000 0.979 139 R CA -0.942 55.146 56.100 -0.020 0.000 0.928 139 R CB 1.697 31.988 30.300 -0.016 0.000 1.191 139 R HN 0.482 nan 8.270 nan 0.000 0.471 140 D N 0.662 121.050 120.400 -0.020 0.000 2.312 140 D HA -0.049 4.602 4.640 0.020 0.000 0.244 140 D C 0.596 176.864 176.300 -0.054 0.000 1.328 140 D CA 0.293 54.277 54.000 -0.027 0.000 0.965 140 D CB 0.544 41.353 40.800 0.016 0.000 1.140 140 D HN 0.465 nan 8.370 nan 0.000 0.523 141 D N -0.697 119.633 120.400 -0.117 0.000 2.312 141 D HA -0.103 4.549 4.640 0.020 0.000 0.211 141 D C 1.106 177.283 176.300 -0.204 0.000 0.964 141 D CA 0.794 54.686 54.000 -0.180 0.000 0.877 141 D CB 0.147 40.792 40.800 -0.258 0.000 0.924 141 D HN 0.336 nan 8.370 nan 0.000 0.515 142 H N 0.358 119.410 119.070 -0.030 0.000 2.526 142 H HA 0.240 4.808 4.556 0.019 0.000 0.274 142 H C 0.483 175.791 175.328 -0.033 0.000 0.999 142 H CA 0.086 56.116 56.048 -0.030 0.000 1.157 142 H CB 0.435 30.180 29.762 -0.028 0.000 1.407 142 H HN 0.081 nan 8.280 nan 0.000 0.568 143 R N 0.418 120.948 120.500 0.051 0.000 3.776 143 R HA -0.129 4.223 4.340 0.020 0.000 0.312 143 R C -0.586 175.724 176.300 0.016 0.000 1.181 143 R CA 0.285 56.394 56.100 0.015 0.000 0.836 143 R CB -1.099 29.203 30.300 0.003 0.000 1.324 143 R HN 0.261 nan 8.270 nan 0.000 0.501 144 Q N 0.622 120.441 119.800 0.031 0.000 2.235 144 Q HA 0.372 4.723 4.340 0.020 0.000 0.256 144 Q C 0.477 176.471 176.000 -0.011 0.000 0.951 144 Q CA -0.716 55.093 55.803 0.011 0.000 0.890 144 Q CB 1.079 29.831 28.738 0.023 0.000 1.279 144 Q HN 0.216 nan 8.270 nan 0.000 0.444 145 L N 2.302 123.507 121.223 -0.030 0.000 2.540 145 L HA -0.010 4.342 4.340 0.020 0.000 0.276 145 L C 0.290 177.118 176.870 -0.071 0.000 1.212 145 L CA -0.038 54.767 54.840 -0.059 0.000 0.893 145 L CB -0.042 41.960 42.059 -0.095 0.000 1.138 145 L HN 0.365 nan 8.230 nan 0.000 0.491 146 L N 3.774 124.951 121.223 -0.077 0.000 2.534 146 L HA -0.053 4.299 4.340 0.020 0.000 0.271 146 L C 1.680 178.476 176.870 -0.124 0.000 1.178 146 L CA -0.011 54.779 54.840 -0.083 0.000 0.907 146 L CB 0.741 42.753 42.059 -0.078 0.000 1.164 146 L HN 0.857 nan 8.230 nan 0.000 0.482 147 S N 1.462 117.102 115.700 -0.099 0.000 2.400 147 S HA -0.177 4.305 4.470 0.020 0.000 0.232 147 S C 1.444 175.953 174.600 -0.152 0.000 1.025 147 S CA 0.982 59.115 58.200 -0.112 0.000 0.993 147 S CB -0.077 63.082 63.200 -0.068 0.000 0.808 147 S HN 0.689 nan 8.310 nan 0.000 0.478 148 E N 1.405 121.518 120.200 -0.146 0.000 2.150 148 E HA -0.073 4.289 4.350 0.020 0.000 0.193 148 E C 2.352 178.762 176.600 -0.317 0.000 0.985 148 E CA 0.984 57.278 56.400 -0.177 0.000 0.814 148 E CB -0.337 29.288 29.700 -0.125 0.000 0.752 148 E HN 0.754 nan 8.360 nan 0.000 0.466 149 Q N 0.207 119.800 119.800 -0.344 0.000 2.049 149 Q HA -0.061 4.290 4.340 0.020 0.000 0.198 149 Q C 2.414 178.048 176.000 -0.609 0.000 0.971 149 Q CA 0.972 56.433 55.803 -0.571 0.000 0.833 149 Q CB 0.040 28.585 28.738 -0.322 0.000 0.896 149 Q HN 0.094 nan 8.270 nan 0.000 0.434 150 V N 1.505 121.162 119.914 -0.429 0.000 2.332 150 V HA -0.301 3.830 4.120 0.020 0.000 0.248 150 V C 2.454 178.253 176.094 -0.491 0.000 1.055 150 V CA 2.187 64.191 62.300 -0.494 0.000 1.038 150 V CB -0.819 30.763 31.823 -0.401 0.000 0.651 150 V HN 0.456 nan 8.190 nan 0.000 0.450 151 S N 1.060 116.573 115.700 -0.311 0.000 2.368 151 S HA -0.138 4.343 4.470 0.020 0.000 0.224 151 S C 2.151 176.654 174.600 -0.163 0.000 1.029 151 S CA 1.248 59.355 58.200 -0.156 0.000 0.988 151 S CB -0.670 62.474 63.200 -0.093 0.000 0.838 151 S HN 0.592 nan 8.310 nan 0.000 0.462 152 A N 1.424 124.036 122.820 -0.346 0.000 1.902 152 A HA 0.041 4.373 4.320 0.020 0.000 0.217 152 A C 1.968 179.405 177.584 -0.245 0.000 1.181 152 A CA 1.477 53.285 52.037 -0.381 0.000 0.623 152 A CB -1.079 17.372 19.000 -0.915 0.000 0.818 152 A HN 0.551 nan 8.150 nan 0.000 0.443 153 F N 0.367 119.928 119.950 -0.649 0.000 2.134 153 F HA -0.204 4.334 4.527 0.019 0.000 0.299 153 F C 2.199 177.989 175.800 -0.017 0.000 1.097 153 F CA 2.264 60.129 58.000 -0.225 0.000 1.264 153 F CB -0.495 38.313 39.000 -0.321 0.000 1.001 153 F HN 0.443 nan 8.300 nan 0.000 0.479 154 H N -1.520 117.659 119.070 0.182 0.000 2.423 154 H HA -0.107 4.461 4.556 0.019 0.000 0.297 154 H C 2.041 177.365 175.328 -0.006 0.000 1.075 154 H CA 1.367 57.466 56.048 0.085 0.000 1.342 154 H CB -0.076 29.738 29.762 0.086 0.000 1.395 154 H HN 0.233 nan 8.280 nan 0.000 0.530 155 T N 0.948 115.576 114.554 0.123 0.000 2.896 155 T HA -0.094 4.267 4.350 0.020 0.000 0.263 155 T C 1.966 176.696 174.700 0.050 0.000 1.050 155 T CA 0.592 62.735 62.100 0.072 0.000 1.140 155 T CB -0.164 68.741 68.868 0.061 0.000 0.877 155 T HN 0.108 nan 8.240 nan 0.000 0.457 156 L N 1.956 123.219 121.223 0.066 0.000 2.017 156 L HA 0.068 4.420 4.340 0.020 0.000 0.208 156 L C 2.584 179.422 176.870 -0.054 0.000 1.073 156 L CA 1.987 56.852 54.840 0.043 0.000 0.745 156 L CB -1.182 40.952 42.059 0.126 0.000 0.894 156 L HN 0.205 nan 8.230 nan 0.000 0.432 157 A N -0.326 122.413 122.820 -0.135 0.000 1.917 157 A HA -0.178 4.153 4.320 0.020 0.000 0.219 157 A C 2.455 179.999 177.584 -0.066 0.000 1.182 157 A CA 2.272 54.220 52.037 -0.148 0.000 0.633 157 A CB -1.274 17.619 19.000 -0.178 0.000 0.819 157 A HN 0.628 nan 8.150 nan 0.000 0.448 158 A N -0.071 122.731 122.820 -0.031 0.000 1.929 158 A HA -0.030 4.301 4.320 0.020 0.000 0.216 158 A C 2.515 180.092 177.584 -0.012 0.000 1.176 158 A CA 2.178 54.205 52.037 -0.017 0.000 0.628 158 A CB -0.904 18.093 19.000 -0.004 0.000 0.816 158 A HN 1.043 nan 8.150 nan 0.000 0.444 159 S N -0.368 115.329 115.700 -0.004 0.000 2.402 159 S HA 0.071 4.553 4.470 0.020 0.000 0.229 159 S C 0.792 175.387 174.600 -0.009 0.000 1.021 159 S CA 0.153 58.353 58.200 0.001 0.000 0.974 159 S CB -0.746 62.463 63.200 0.015 0.000 0.800 159 S HN 0.364 nan 8.310 nan 0.000 0.484 160 L N 2.525 123.733 121.223 -0.024 0.000 2.456 160 L HA 0.466 4.818 4.340 0.020 0.000 0.272 160 L C 0.940 177.797 176.870 -0.022 0.000 1.189 160 L CA 0.355 55.178 54.840 -0.027 0.000 0.846 160 L CB -0.160 41.868 42.059 -0.050 0.000 1.111 160 L HN 0.704 nan 8.230 nan 0.000 0.475 161 K N 0.000 120.392 120.400 -0.014 0.000 2.780 161 K HA 0.000 4.332 4.320 0.020 0.000 0.191 161 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 161 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 161 K HN 0.000 nan 8.250 nan 0.000 0.543