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 3md2_1_B DATA FIRST_RESID 4 DATA SEQUENCE LTEVETYVLS IIPSGPLKAE IAQRLESVFA GKNTDLEALM EWLKTRPILS DATA SEQUENCE PLTKGILGFV FTLTXXXXXX XXXRRFVQNA LNXXXDPNNM DRAVKLYKKL DATA SEQUENCE KREITFHGAK EVSLSYSTGA LASCMGLIYN RMGTVTTEAA FGLVCATCEQ DATA SEQUENCE IADS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.771 176.870 -0.165 0.000 1.165 4 L CA 0.000 54.400 54.840 -0.734 0.000 0.813 4 L CB 0.000 41.335 42.059 -1.207 0.000 0.961 5 T N 0.358 114.819 114.554 -0.154 0.000 2.833 5 T HA -0.182 4.168 4.350 0.000 0.000 0.269 5 T C 1.474 176.165 174.700 -0.016 0.000 1.054 5 T CA 2.492 64.587 62.100 -0.007 0.000 1.135 5 T CB 0.106 68.956 68.868 -0.030 0.000 0.869 5 T HN 0.467 nan 8.240 nan 0.000 0.466 6 E N -0.082 120.053 120.200 -0.108 0.000 2.015 6 E HA -0.083 4.267 4.350 0.000 0.000 0.191 6 E C 2.227 178.910 176.600 0.140 0.000 0.991 6 E CA 1.319 57.710 56.400 -0.016 0.000 0.802 6 E CB -0.488 29.122 29.700 -0.151 0.000 0.759 6 E HN 0.243 nan 8.360 nan 0.000 0.447 7 V N 1.541 121.514 119.914 0.098 0.000 2.277 7 V HA -0.386 3.734 4.120 0.000 0.000 0.255 7 V C 2.476 178.748 176.094 0.297 0.000 1.074 7 V CA 2.523 64.993 62.300 0.283 0.000 1.058 7 V CB -0.737 31.260 31.823 0.290 0.000 0.656 7 V HN 0.467 nan 8.190 nan 0.000 0.449 8 E N -0.265 120.080 120.200 0.241 0.000 2.049 8 E HA -0.319 4.031 4.350 0.000 0.000 0.198 8 E C 2.303 178.977 176.600 0.123 0.000 1.007 8 E CA 2.250 58.766 56.400 0.193 0.000 0.809 8 E CB -0.324 29.475 29.700 0.166 0.000 0.749 8 E HN 0.721 nan 8.360 nan 0.000 0.450 9 T N -1.520 113.075 114.554 0.069 0.000 2.915 9 T HA -0.165 4.185 4.350 0.000 0.000 0.269 9 T C 1.643 176.317 174.700 -0.043 0.000 1.071 9 T CA 1.211 63.296 62.100 -0.025 0.000 1.132 9 T CB -0.396 68.409 68.868 -0.104 0.000 0.878 9 T HN 0.264 nan 8.240 nan 0.000 0.479 10 Y N 1.073 121.427 120.300 0.089 0.000 2.220 10 Y HA 0.081 4.631 4.550 0.000 0.000 0.291 10 Y C 2.794 178.742 175.900 0.079 0.000 1.129 10 Y CA 0.783 58.937 58.100 0.090 0.000 1.161 10 Y CB -0.615 37.917 38.460 0.120 0.000 0.997 10 Y HN 0.078 nan 8.280 nan 0.000 0.522 11 V N 0.130 120.191 119.914 0.245 0.000 2.295 11 V HA -0.308 3.812 4.120 0.000 0.000 0.246 11 V C 2.249 178.403 176.094 0.099 0.000 1.049 11 V CA 1.759 64.150 62.300 0.152 0.000 1.024 11 V CB -0.846 31.053 31.823 0.128 0.000 0.648 11 V HN 0.373 nan 8.190 nan 0.000 0.447 12 L N 0.980 122.251 121.223 0.080 0.000 2.201 12 L HA -0.118 4.222 4.340 0.000 0.000 0.212 12 L C 2.648 179.548 176.870 0.050 0.000 1.105 12 L CA 1.558 56.430 54.840 0.054 0.000 0.775 12 L CB -0.779 41.301 42.059 0.036 0.000 0.913 12 L HN 0.560 nan 8.230 nan 0.000 0.440 13 S N 0.778 116.511 115.700 0.056 0.000 2.442 13 S HA -0.140 4.330 4.470 0.000 0.000 0.236 13 S C 1.703 176.338 174.600 0.059 0.000 1.007 13 S CA 0.954 59.184 58.200 0.048 0.000 0.965 13 S CB -0.629 62.600 63.200 0.049 0.000 0.773 13 S HN 0.650 nan 8.310 nan 0.000 0.504 14 I N -1.717 118.894 120.570 0.068 0.000 3.875 14 I HA 0.470 4.640 4.170 0.000 0.000 0.329 14 I C -0.170 175.973 176.117 0.044 0.000 1.295 14 I CA -0.468 60.865 61.300 0.055 0.000 1.129 14 I CB -0.112 37.922 38.000 0.057 0.000 1.008 14 I HN 0.102 nan 8.210 nan 0.000 0.413 15 I N 3.808 124.405 120.570 0.046 0.000 2.315 15 I HA 0.381 4.551 4.170 0.000 0.000 0.291 15 I C -2.160 173.978 176.117 0.035 0.000 1.006 15 I CA -1.920 59.406 61.300 0.043 0.000 1.265 15 I CB 0.697 38.730 38.000 0.054 0.000 1.387 15 I HN -0.113 nan 8.210 nan 0.000 0.475 16 P HA 0.031 nan 4.420 nan 0.000 0.267 16 P C -0.225 177.090 177.300 0.025 0.000 1.200 16 P CA 0.055 63.169 63.100 0.023 0.000 0.772 16 P CB 0.458 32.168 31.700 0.016 0.000 0.855 17 S N 0.702 116.415 115.700 0.021 0.000 2.566 17 S HA 0.462 4.932 4.470 0.000 0.000 0.280 17 S C 0.619 175.232 174.600 0.023 0.000 1.343 17 S CA 1.118 59.331 58.200 0.022 0.000 1.036 17 S CB -0.276 62.934 63.200 0.017 0.000 0.866 17 S HN 0.900 nan 8.310 nan 0.000 0.526 18 G N 1.974 110.790 108.800 0.026 0.000 2.351 18 G HA2 0.153 4.113 3.960 0.000 0.000 0.353 18 G HA3 0.153 4.113 3.960 0.000 0.000 0.353 18 G C -2.934 171.988 174.900 0.037 0.000 1.358 18 G CA -0.832 44.285 45.100 0.027 0.000 0.995 18 G HN 0.418 nan 8.290 nan 0.000 0.611 19 P HA 0.067 nan 4.420 nan 0.000 0.225 19 P C 2.033 179.381 177.300 0.081 0.000 1.148 19 P CA 0.330 63.462 63.100 0.052 0.000 0.779 19 P CB 0.225 31.954 31.700 0.048 0.000 0.780 20 L N -0.522 120.751 121.223 0.083 0.000 2.056 20 L HA -0.156 4.184 4.340 0.000 0.000 0.207 20 L C 2.415 179.369 176.870 0.140 0.000 1.078 20 L CA 1.574 56.487 54.840 0.122 0.000 0.749 20 L CB -0.312 41.791 42.059 0.072 0.000 0.901 20 L HN -0.082 nan 8.230 nan 0.000 0.433 21 K N 0.001 120.457 120.400 0.093 0.000 2.032 21 K HA -0.208 4.112 4.320 0.000 0.000 0.209 21 K C 1.968 178.617 176.600 0.081 0.000 1.048 21 K CA 1.678 58.014 56.287 0.082 0.000 0.927 21 K CB -0.166 32.367 32.500 0.053 0.000 0.712 21 K HN 0.358 nan 8.250 nan 0.000 0.441 22 A N 0.849 123.710 122.820 0.069 0.000 1.898 22 A HA -0.180 4.140 4.320 0.000 0.000 0.216 22 A C 1.887 179.504 177.584 0.056 0.000 1.181 22 A CA 1.760 53.827 52.037 0.049 0.000 0.620 22 A CB -0.541 18.481 19.000 0.037 0.000 0.819 22 A HN 0.489 nan 8.150 nan 0.000 0.442 23 E N -0.296 119.965 120.200 0.102 0.000 2.085 23 E HA -0.196 4.154 4.350 0.000 0.000 0.194 23 E C 1.851 178.510 176.600 0.097 0.000 0.994 23 E CA 1.414 57.881 56.400 0.111 0.000 0.801 23 E CB -0.327 29.550 29.700 0.296 0.000 0.743 23 E HN 0.710 nan 8.360 nan 0.000 0.453 24 I N 0.970 121.669 120.570 0.215 0.000 2.233 24 I HA -0.233 3.937 4.170 0.000 0.000 0.243 24 I C 2.560 178.740 176.117 0.105 0.000 1.093 24 I CA 0.844 62.291 61.300 0.245 0.000 1.380 24 I CB -0.280 37.886 38.000 0.276 0.000 1.067 24 I HN 0.075 nan 8.210 nan 0.000 0.413 25 A N 0.052 122.899 122.820 0.046 0.000 1.883 25 A HA -0.324 3.996 4.320 0.000 0.000 0.217 25 A C 2.282 179.826 177.584 -0.067 0.000 1.186 25 A CA 2.054 54.079 52.037 -0.022 0.000 0.624 25 A CB -0.822 18.172 19.000 -0.010 0.000 0.822 25 A HN 0.476 nan 8.150 nan 0.000 0.444 26 Q N -0.796 118.974 119.800 -0.050 0.000 2.077 26 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 26 Q C 2.360 178.289 176.000 -0.119 0.000 0.989 26 Q CA 2.011 57.765 55.803 -0.082 0.000 0.853 26 Q CB -0.084 28.606 28.738 -0.080 0.000 0.907 26 Q HN 0.679 nan 8.270 nan 0.000 0.418 27 R N -0.391 120.036 120.500 -0.122 0.000 2.090 27 R HA -0.051 4.289 4.340 0.000 0.000 0.228 27 R C 2.347 178.631 176.300 -0.027 0.000 1.110 27 R CA 0.934 56.945 56.100 -0.148 0.000 0.973 27 R CB -0.151 29.974 30.300 -0.293 0.000 0.869 27 R HN 0.276 nan 8.270 nan 0.000 0.440 28 L N 0.641 121.869 121.223 0.010 0.000 2.046 28 L HA -0.199 4.141 4.340 0.000 0.000 0.208 28 L C 2.098 178.515 176.870 -0.755 0.000 1.077 28 L CA 1.535 56.225 54.840 -0.250 0.000 0.747 28 L CB -0.315 41.469 42.059 -0.459 0.000 0.896 28 L HN 0.236 nan 8.230 nan 0.000 0.432 29 E N -0.346 119.549 120.200 -0.508 0.000 2.072 29 E HA -0.177 4.173 4.350 0.000 0.000 0.191 29 E C 2.308 178.852 176.600 -0.093 0.000 0.985 29 E CA 1.492 57.687 56.400 -0.341 0.000 0.801 29 E CB -0.064 29.539 29.700 -0.162 0.000 0.750 29 E HN 0.516 nan 8.360 nan 0.000 0.452 30 S N 0.377 116.026 115.700 -0.084 0.000 2.406 30 S HA -0.079 4.391 4.470 0.000 0.000 0.228 30 S C 2.188 176.799 174.600 0.019 0.000 1.020 30 S CA 0.654 58.836 58.200 -0.030 0.000 0.965 30 S CB -0.340 62.819 63.200 -0.068 0.000 0.798 30 S HN 0.026 nan 8.310 nan 0.000 0.488 31 V N 1.444 121.377 119.914 0.032 0.000 2.244 31 V HA -0.101 4.019 4.120 0.000 0.000 0.244 31 V C 2.340 178.597 176.094 0.272 0.000 1.042 31 V CA 1.808 64.185 62.300 0.128 0.000 1.006 31 V CB -1.134 30.802 31.823 0.188 0.000 0.641 31 V HN 0.358 nan 8.190 nan 0.000 0.446 32 F N 1.151 121.157 119.950 0.092 0.000 2.053 32 F HA -0.342 4.185 4.527 -0.000 0.000 0.295 32 F C 2.413 178.233 175.800 0.034 0.000 1.102 32 F CA 1.776 59.817 58.000 0.068 0.000 1.225 32 F CB -1.571 37.457 39.000 0.047 0.000 0.961 32 F HN 0.193 nan 8.300 nan 0.000 0.495 33 A N -0.716 122.255 122.820 0.250 0.000 2.239 33 A HA 0.339 4.659 4.320 0.000 0.000 0.209 33 A C 1.954 179.586 177.584 0.081 0.000 1.171 33 A CA 0.987 53.100 52.037 0.127 0.000 0.768 33 A CB -1.297 17.756 19.000 0.089 0.000 0.790 33 A HN 0.924 nan 8.150 nan 0.000 0.478 34 G N -0.640 108.215 108.800 0.091 0.000 2.179 34 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 34 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 34 G C 0.908 175.827 174.900 0.032 0.000 1.010 34 G CA 0.928 46.061 45.100 0.056 0.000 0.736 34 G HN 0.541 nan 8.290 nan 0.000 0.513 35 K N -0.746 119.670 120.400 0.026 0.000 2.128 35 K HA 0.019 4.339 4.320 0.000 0.000 0.202 35 K C 0.862 177.454 176.600 -0.014 0.000 1.050 35 K CA 0.415 56.704 56.287 0.003 0.000 0.966 35 K CB 0.056 32.553 32.500 -0.004 0.000 0.759 35 K HN 0.283 nan 8.250 nan 0.000 0.454 36 N N 0.945 119.633 118.700 -0.021 0.000 2.426 36 N HA -0.001 4.739 4.740 0.000 0.000 0.257 36 N C -0.187 175.307 175.510 -0.028 0.000 1.002 36 N CA 0.316 53.338 53.050 -0.046 0.000 0.942 36 N CB 1.601 40.033 38.487 -0.091 0.000 1.112 36 N HN -0.075 nan 8.380 nan 0.000 0.499 37 T N 0.786 115.325 114.554 -0.025 0.000 3.044 37 T HA 0.108 4.458 4.350 0.000 0.000 0.260 37 T C -0.199 174.492 174.700 -0.016 0.000 1.019 37 T CA -0.174 61.920 62.100 -0.009 0.000 0.921 37 T CB -0.105 68.762 68.868 -0.002 0.000 1.053 37 T HN 0.316 nan 8.240 nan 0.000 0.533 38 D N 2.220 122.599 120.400 -0.036 0.000 2.563 38 D HA 0.130 4.770 4.640 0.000 0.000 0.222 38 D C 1.259 177.535 176.300 -0.040 0.000 1.145 38 D CA -0.387 53.593 54.000 -0.033 0.000 1.001 38 D CB 0.386 41.162 40.800 -0.040 0.000 1.049 38 D HN 0.243 nan 8.370 nan 0.000 0.515 39 L N 2.834 124.047 121.223 -0.017 0.000 2.079 39 L HA -0.132 4.208 4.340 0.000 0.000 0.210 39 L C 1.780 178.661 176.870 0.018 0.000 1.081 39 L CA 1.829 56.667 54.840 -0.004 0.000 0.752 39 L CB -0.115 41.963 42.059 0.033 0.000 0.896 39 L HN 0.228 nan 8.230 nan 0.000 0.433 40 E N 0.006 120.222 120.200 0.027 0.000 2.028 40 E HA -0.146 4.204 4.350 0.000 0.000 0.191 40 E C 2.241 178.869 176.600 0.047 0.000 0.988 40 E CA 1.396 57.825 56.400 0.048 0.000 0.799 40 E CB -0.565 29.159 29.700 0.039 0.000 0.755 40 E HN 0.597 nan 8.360 nan 0.000 0.447 41 A N 1.121 123.952 122.820 0.020 0.000 1.948 41 A HA -0.198 4.122 4.320 0.000 0.000 0.220 41 A C 2.260 179.868 177.584 0.041 0.000 1.177 41 A CA 1.502 53.553 52.037 0.022 0.000 0.636 41 A CB -0.621 18.371 19.000 -0.013 0.000 0.815 41 A HN 0.260 nan 8.150 nan 0.000 0.449 42 L N -1.062 120.150 121.223 -0.019 0.000 2.027 42 L HA -0.115 4.225 4.340 0.000 0.000 0.206 42 L C 2.443 179.371 176.870 0.097 0.000 1.074 42 L CA 1.939 56.739 54.840 -0.066 0.000 0.745 42 L CB -0.473 41.417 42.059 -0.280 0.000 0.898 42 L HN 0.300 nan 8.230 nan 0.000 0.433 43 M N -0.638 119.036 119.600 0.123 0.000 2.117 43 M HA -0.159 4.321 4.480 0.000 0.000 0.262 43 M C 2.130 178.540 176.300 0.183 0.000 1.065 43 M CA 1.442 56.898 55.300 0.259 0.000 1.114 43 M CB -1.130 31.647 32.600 0.296 0.000 1.361 43 M HN 0.290 nan 8.290 nan 0.000 0.408 44 E N -1.216 119.053 120.200 0.114 0.000 2.077 44 E HA -0.228 4.122 4.350 0.000 0.000 0.193 44 E C 1.756 178.376 176.600 0.033 0.000 0.989 44 E CA 1.116 57.534 56.400 0.030 0.000 0.800 44 E CB -0.635 29.092 29.700 0.045 0.000 0.746 44 E HN 0.694 nan 8.360 nan 0.000 0.452 45 W N 1.700 122.965 121.300 -0.058 0.000 2.333 45 W HA -0.220 4.440 4.660 0.000 0.000 0.316 45 W C 2.222 178.715 176.519 -0.043 0.000 1.215 45 W CA 1.656 58.969 57.345 -0.053 0.000 1.278 45 W CB -0.542 28.885 29.460 -0.056 0.000 1.154 45 W HN 0.126 nan 8.180 nan 0.000 0.486 46 L N 2.068 123.390 121.223 0.165 0.000 2.012 46 L HA -0.209 4.131 4.340 0.000 0.000 0.210 46 L C 2.575 179.312 176.870 -0.222 0.000 1.073 46 L CA 2.817 57.665 54.840 0.012 0.000 0.748 46 L CB -1.321 40.985 42.059 0.412 0.000 0.891 46 L HN 0.151 nan 8.230 nan 0.000 0.431 47 K N -1.089 119.067 120.400 -0.406 0.000 2.160 47 K HA -0.180 4.140 4.320 0.000 0.000 0.206 47 K C 1.394 177.706 176.600 -0.481 0.000 1.047 47 K CA 1.854 57.626 56.287 -0.858 0.000 0.930 47 K CB -0.280 31.528 32.500 -1.154 0.000 0.720 47 K HN 0.624 nan 8.250 nan 0.000 0.450 48 T N -1.017 113.315 114.554 -0.370 0.000 3.163 48 T HA 0.237 4.587 4.350 0.000 0.000 0.252 48 T C 0.203 174.709 174.700 -0.323 0.000 1.056 48 T CA -0.651 61.273 62.100 -0.293 0.000 0.947 48 T CB 0.035 68.768 68.868 -0.225 0.000 1.016 48 T HN -0.045 nan 8.240 nan 0.000 0.554 49 R N 3.290 123.552 120.500 -0.397 0.000 2.438 49 R HA 0.411 4.751 4.340 0.000 0.000 0.287 49 R C -2.235 173.930 176.300 -0.225 0.000 1.077 49 R CA -2.498 53.364 56.100 -0.397 0.000 1.034 49 R CB 0.208 30.210 30.300 -0.497 0.000 0.993 49 R HN 0.336 nan 8.270 nan 0.000 0.459 50 P HA 0.284 nan 4.420 nan 0.000 0.293 50 P C 0.765 178.016 177.300 -0.082 0.000 1.304 50 P CA -0.441 62.595 63.100 -0.107 0.000 0.767 50 P CB 0.981 32.630 31.700 -0.085 0.000 1.247 51 I N -4.632 115.907 120.570 -0.052 0.000 4.407 51 I HA -0.329 3.841 4.170 0.000 0.000 0.066 51 I C 0.575 176.678 176.117 -0.024 0.000 0.591 51 I CA 1.002 62.283 61.300 -0.032 0.000 1.050 51 I CB -1.622 36.362 38.000 -0.025 0.000 0.939 51 I HN 0.250 nan 8.210 nan 0.000 0.169 52 L N 3.416 124.621 121.223 -0.030 0.000 2.513 52 L HA 0.117 4.457 4.340 0.000 0.000 0.272 52 L C 1.151 178.017 176.870 -0.006 0.000 1.187 52 L CA 0.340 55.173 54.840 -0.012 0.000 0.895 52 L CB 0.389 42.443 42.059 -0.010 0.000 1.147 52 L HN 0.441 nan 8.230 nan 0.000 0.483 53 S N 3.174 118.876 115.700 0.003 0.000 2.573 53 S HA 0.154 4.624 4.470 0.000 0.000 0.277 53 S C -1.697 172.912 174.600 0.015 0.000 1.346 53 S CA -1.090 57.113 58.200 0.005 0.000 1.034 53 S CB 0.962 64.165 63.200 0.004 0.000 0.879 53 S HN 0.431 nan 8.310 nan 0.000 0.528 54 P HA -0.118 nan 4.420 nan 0.000 0.216 54 P C 1.697 179.013 177.300 0.026 0.000 1.153 54 P CA 0.740 63.862 63.100 0.037 0.000 0.858 54 P CB -0.018 31.699 31.700 0.028 0.000 0.789 55 L N -0.975 120.250 121.223 0.003 0.000 2.042 55 L HA -0.179 4.161 4.340 0.000 0.000 0.210 55 L C 1.885 178.747 176.870 -0.014 0.000 1.076 55 L CA 2.109 56.938 54.840 -0.018 0.000 0.749 55 L CB -0.978 41.067 42.059 -0.022 0.000 0.893 55 L HN 0.069 nan 8.230 nan 0.000 0.432 56 T N -0.660 113.898 114.554 0.006 0.000 2.821 56 T HA -0.182 4.168 4.350 0.000 0.000 0.267 56 T C 1.849 176.571 174.700 0.036 0.000 1.046 56 T CA 1.101 63.211 62.100 0.016 0.000 1.139 56 T CB -0.038 68.843 68.868 0.022 0.000 0.871 56 T HN 0.298 nan 8.240 nan 0.000 0.454 57 K N 0.591 121.030 120.400 0.064 0.000 2.063 57 K HA -0.057 4.263 4.320 0.000 0.000 0.208 57 K C 2.629 179.296 176.600 0.110 0.000 1.048 57 K CA 1.291 57.660 56.287 0.137 0.000 0.928 57 K CB -0.477 32.147 32.500 0.205 0.000 0.713 57 K HN 0.388 nan 8.250 nan 0.000 0.442 58 G N 1.218 110.026 108.800 0.014 0.000 2.408 58 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 58 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 58 G C 1.492 176.323 174.900 -0.114 0.000 1.150 58 G CA 0.549 45.575 45.100 -0.122 0.000 0.776 58 G HN 0.140 nan 8.290 nan 0.000 0.542 59 I N 0.114 120.646 120.570 -0.062 0.000 2.252 59 I HA -0.087 4.083 4.170 0.000 0.000 0.245 59 I C 2.683 178.805 176.117 0.008 0.000 1.102 59 I CA 0.585 61.861 61.300 -0.039 0.000 1.385 59 I CB -0.142 37.837 38.000 -0.035 0.000 1.064 59 I HN 0.117 nan 8.210 nan 0.000 0.414 60 L N 0.292 121.507 121.223 -0.013 0.000 2.046 60 L HA -0.133 4.207 4.340 0.000 0.000 0.208 60 L C 2.666 179.496 176.870 -0.068 0.000 1.077 60 L CA 1.606 56.377 54.840 -0.115 0.000 0.747 60 L CB -1.042 40.999 42.059 -0.029 0.000 0.896 60 L HN 0.310 nan 8.230 nan 0.000 0.432 61 G N -0.592 108.270 108.800 0.103 0.000 2.440 61 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 61 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 61 G C 1.514 176.461 174.900 0.079 0.000 1.154 61 G CA 0.774 45.963 45.100 0.148 0.000 0.767 61 G HN 0.311 nan 8.290 nan 0.000 0.552 62 F N 0.999 120.839 119.950 -0.183 0.000 2.075 62 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 62 F C 2.801 178.565 175.800 -0.060 0.000 1.113 62 F CA 1.601 59.514 58.000 -0.144 0.000 1.218 62 F CB -0.258 38.623 39.000 -0.198 0.000 0.984 62 F HN 0.006 nan 8.300 nan 0.000 0.472 63 V N 0.169 120.090 119.914 0.012 0.000 2.282 63 V HA -0.348 3.772 4.120 0.000 0.000 0.249 63 V C 2.265 178.348 176.094 -0.018 0.000 1.057 63 V CA 2.110 64.360 62.300 -0.084 0.000 1.032 63 V CB -0.908 30.869 31.823 -0.078 0.000 0.645 63 V HN 0.281 nan 8.190 nan 0.000 0.447 64 F N 0.835 120.843 119.950 0.098 0.000 2.102 64 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 64 F C 2.660 178.495 175.800 0.058 0.000 1.105 64 F CA 1.814 59.883 58.000 0.116 0.000 1.239 64 F CB -1.642 37.439 39.000 0.135 0.000 0.991 64 F HN 0.101 nan 8.300 nan 0.000 0.474 65 T N 0.500 115.179 114.554 0.208 0.000 2.803 65 T HA -0.185 4.165 4.350 0.000 0.000 0.269 65 T C 2.012 176.686 174.700 -0.043 0.000 1.052 65 T CA 1.068 63.223 62.100 0.091 0.000 1.136 65 T CB -0.441 68.505 68.868 0.129 0.000 0.864 65 T HN 0.023 nan 8.240 nan 0.000 0.467 66 L N 1.248 122.372 121.223 -0.165 0.000 2.068 66 L HA 0.124 4.464 4.340 0.000 0.000 0.204 66 L C 1.794 178.641 176.870 -0.039 0.000 1.076 66 L CA 1.308 55.980 54.840 -0.281 0.000 0.753 66 L CB -1.176 40.502 42.059 -0.633 0.000 0.910 66 L HN 0.373 nan 8.230 nan 0.000 0.439 78 R N 1.558 122.135 120.500 0.129 0.000 2.081 78 R HA -0.060 4.280 4.340 0.000 0.000 0.235 78 R C 1.945 178.302 176.300 0.095 0.000 1.131 78 R CA 2.145 58.312 56.100 0.111 0.000 0.960 78 R CB -0.427 29.951 30.300 0.129 0.000 0.856 78 R HN 0.574 nan 8.270 nan 0.000 0.436 79 F N -1.466 118.514 119.950 0.051 0.000 2.293 79 F HA -0.014 4.513 4.527 -0.000 0.000 0.300 79 F C 1.510 177.310 175.800 -0.000 0.000 1.086 79 F CA 0.605 58.619 58.000 0.022 0.000 1.375 79 F CB -0.806 38.205 39.000 0.018 0.000 1.045 79 F HN -0.196 nan 8.300 nan 0.000 0.516 80 V N 0.629 120.067 119.914 -0.793 0.000 2.346 80 V HA -0.202 3.918 4.120 0.000 0.000 0.244 80 V C 2.546 178.428 176.094 -0.354 0.000 1.037 80 V CA 1.903 63.794 62.300 -0.681 0.000 1.029 80 V CB -0.954 30.297 31.823 -0.953 0.000 0.663 80 V HN 0.335 nan 8.190 nan 0.000 0.454 81 Q N 0.295 120.006 119.800 -0.148 0.000 2.061 81 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 81 Q C 2.244 178.223 176.000 -0.035 0.000 0.984 81 Q CA 1.969 57.771 55.803 -0.001 0.000 0.846 81 Q CB -0.210 28.586 28.738 0.097 0.000 0.902 81 Q HN 0.609 nan 8.270 nan 0.000 0.421 82 N N 0.006 118.692 118.700 -0.022 0.000 2.188 82 N HA -0.097 4.643 4.740 0.000 0.000 0.184 82 N C 1.514 177.010 175.510 -0.023 0.000 1.018 82 N CA 1.241 54.288 53.050 -0.005 0.000 0.858 82 N CB -0.358 38.145 38.487 0.028 0.000 0.989 82 N HN 0.242 nan 8.380 nan 0.000 0.426 83 A N 1.359 124.155 122.820 -0.040 0.000 1.877 83 A HA -0.042 4.278 4.320 0.000 0.000 0.216 83 A C 2.338 179.876 177.584 -0.076 0.000 1.186 83 A CA 0.932 52.944 52.037 -0.042 0.000 0.620 83 A CB -0.784 18.194 19.000 -0.037 0.000 0.822 83 A HN 0.205 nan 8.150 nan 0.000 0.443 84 L N -0.270 120.880 121.223 -0.122 0.000 2.083 84 L HA -0.118 4.222 4.340 0.000 0.000 0.209 84 L C 1.123 177.934 176.870 -0.099 0.000 1.083 84 L CA 0.376 55.131 54.840 -0.142 0.000 0.752 84 L CB -0.670 41.269 42.059 -0.201 0.000 0.899 84 L HN 0.375 nan 8.230 nan 0.000 0.433 90 P HA -0.023 nan 4.420 nan 0.000 0.217 90 P C 0.796 178.096 177.300 -0.001 0.000 1.150 90 P CA 1.386 64.483 63.100 -0.006 0.000 0.832 90 P CB -0.115 31.582 31.700 -0.004 0.000 0.787 91 N N -0.452 118.249 118.700 0.002 0.000 2.104 91 N HA -0.154 4.586 4.740 0.000 0.000 0.190 91 N C 1.425 176.945 175.510 0.016 0.000 1.024 91 N CA 1.176 54.232 53.050 0.010 0.000 0.853 91 N CB -1.031 37.462 38.487 0.009 0.000 1.008 91 N HN 0.174 nan 8.380 nan 0.000 0.424 92 N N 1.135 119.839 118.700 0.008 0.000 2.166 92 N HA -0.004 4.736 4.740 0.000 0.000 0.186 92 N C 1.840 177.345 175.510 -0.008 0.000 1.019 92 N CA 0.763 53.816 53.050 0.005 0.000 0.856 92 N CB -0.226 38.256 38.487 -0.008 0.000 0.993 92 N HN 0.315 nan 8.380 nan 0.000 0.426 93 M N -0.021 119.569 119.600 -0.016 0.000 2.132 93 M HA -0.147 4.333 4.480 0.000 0.000 0.263 93 M C 1.703 177.991 176.300 -0.019 0.000 1.065 93 M CA 1.383 56.666 55.300 -0.029 0.000 1.122 93 M CB -0.232 32.350 32.600 -0.029 0.000 1.365 93 M HN 0.052 nan 8.290 nan 0.000 0.411 94 D N 0.298 120.698 120.400 -0.000 0.000 2.084 94 D HA -0.157 4.483 4.640 0.000 0.000 0.194 94 D C 2.070 178.390 176.300 0.034 0.000 0.990 94 D CA 1.415 55.424 54.000 0.014 0.000 0.826 94 D CB 0.078 40.890 40.800 0.021 0.000 0.971 94 D HN 0.115 nan 8.370 nan 0.000 0.453 95 R N 0.060 120.594 120.500 0.057 0.000 2.091 95 R HA -0.103 4.237 4.340 0.000 0.000 0.238 95 R C 2.395 178.699 176.300 0.006 0.000 1.136 95 R CA 1.140 57.313 56.100 0.122 0.000 0.959 95 R CB -0.589 29.831 30.300 0.200 0.000 0.856 95 R HN 0.286 nan 8.270 nan 0.000 0.437 96 A N 0.743 123.535 122.820 -0.047 0.000 1.892 96 A HA -0.154 4.166 4.320 0.000 0.000 0.218 96 A C 2.410 179.945 177.584 -0.082 0.000 1.188 96 A CA 1.737 53.703 52.037 -0.117 0.000 0.631 96 A CB -0.668 18.270 19.000 -0.103 0.000 0.822 96 A HN 0.137 nan 8.150 nan 0.000 0.447 97 V N 0.143 120.037 119.914 -0.034 0.000 2.343 97 V HA -0.289 3.831 4.120 0.000 0.000 0.247 97 V C 2.456 178.594 176.094 0.073 0.000 1.051 97 V CA 2.386 64.700 62.300 0.023 0.000 1.036 97 V CB -0.672 31.161 31.823 0.015 0.000 0.654 97 V HN 0.559 nan 8.190 nan 0.000 0.451 98 K N -0.407 120.018 120.400 0.041 0.000 2.097 98 K HA -0.164 4.156 4.320 0.000 0.000 0.206 98 K C 2.096 178.695 176.600 -0.001 0.000 1.049 98 K CA 1.333 57.661 56.287 0.069 0.000 0.933 98 K CB -0.363 32.228 32.500 0.151 0.000 0.717 98 K HN 0.306 nan 8.250 nan 0.000 0.442 99 L N 0.449 121.529 121.223 -0.239 0.000 2.093 99 L HA -0.168 4.172 4.340 0.000 0.000 0.208 99 L C 2.163 178.939 176.870 -0.157 0.000 1.085 99 L CA 1.591 56.147 54.840 -0.473 0.000 0.755 99 L CB -0.746 40.754 42.059 -0.932 0.000 0.904 99 L HN 0.153 nan 8.230 nan 0.000 0.435 100 Y N 0.403 120.591 120.300 -0.186 0.000 2.224 100 Y HA -0.229 4.321 4.550 -0.000 0.000 0.289 100 Y C 2.482 178.343 175.900 -0.064 0.000 1.146 100 Y CA 2.022 60.057 58.100 -0.109 0.000 1.182 100 Y CB -0.188 38.221 38.460 -0.085 0.000 0.983 100 Y HN 0.179 nan 8.280 nan 0.000 0.524 101 K N 0.303 120.674 120.400 -0.047 0.000 2.044 101 K HA -0.251 4.069 4.320 0.000 0.000 0.210 101 K C 2.055 178.571 176.600 -0.140 0.000 1.049 101 K CA 2.295 58.518 56.287 -0.107 0.000 0.927 101 K CB -0.138 32.362 32.500 0.000 0.000 0.713 101 K HN 0.353 nan 8.250 nan 0.000 0.443 102 K N 0.561 120.910 120.400 -0.086 0.000 2.057 102 K HA -0.073 4.247 4.320 0.000 0.000 0.206 102 K C 2.102 178.643 176.600 -0.099 0.000 1.050 102 K CA 1.041 57.291 56.287 -0.062 0.000 0.935 102 K CB -0.085 32.413 32.500 -0.004 0.000 0.715 102 K HN 0.078 nan 8.250 nan 0.000 0.439 103 L N 1.206 122.347 121.223 -0.137 0.000 2.201 103 L HA -0.160 4.180 4.340 0.000 0.000 0.212 103 L C 2.055 178.826 176.870 -0.164 0.000 1.105 103 L CA 1.146 55.910 54.840 -0.126 0.000 0.775 103 L CB -0.300 41.700 42.059 -0.099 0.000 0.913 103 L HN 0.145 nan 8.230 nan 0.000 0.440 104 K N 0.137 120.364 120.400 -0.288 0.000 2.280 104 K HA -0.123 4.197 4.320 0.000 0.000 0.202 104 K C 1.645 178.159 176.600 -0.143 0.000 1.047 104 K CA 0.978 57.102 56.287 -0.272 0.000 0.942 104 K CB -0.020 32.251 32.500 -0.382 0.000 0.739 104 K HN 0.341 nan 8.250 nan 0.000 0.457 105 R N 0.536 120.968 120.500 -0.113 0.000 2.393 105 R HA 0.100 4.440 4.340 0.000 0.000 0.244 105 R C -0.310 175.966 176.300 -0.040 0.000 0.920 105 R CA 0.040 56.101 56.100 -0.064 0.000 1.076 105 R CB 0.545 30.813 30.300 -0.053 0.000 1.119 105 R HN 0.036 nan 8.270 nan 0.000 0.524 106 E N 1.094 121.269 120.200 -0.042 0.000 2.156 106 E HA 0.119 4.469 4.350 0.000 0.000 0.279 106 E C 0.382 176.983 176.600 0.002 0.000 0.965 106 E CA -0.203 56.187 56.400 -0.017 0.000 0.789 106 E CB 2.122 31.810 29.700 -0.021 0.000 1.098 106 E HN 0.030 nan 8.360 nan 0.000 0.397 107 I N 1.702 122.283 120.570 0.018 0.000 3.939 107 I HA -0.044 4.126 4.170 0.000 0.000 0.313 107 I C 0.602 176.754 176.117 0.058 0.000 1.274 107 I CA 0.775 62.094 61.300 0.032 0.000 1.301 107 I CB 0.604 38.619 38.000 0.025 0.000 1.105 107 I HN 0.386 nan 8.210 nan 0.000 0.427 108 T N -3.433 111.162 114.554 0.068 0.000 2.945 108 T HA 0.201 4.551 4.350 0.000 0.000 0.286 108 T C 0.655 175.431 174.700 0.127 0.000 1.025 108 T CA -0.601 61.566 62.100 0.112 0.000 1.039 108 T CB 1.721 70.664 68.868 0.126 0.000 1.068 108 T HN 0.093 nan 8.240 nan 0.000 0.497 109 F N 1.054 121.003 119.950 -0.001 0.000 2.084 109 F HA -0.062 4.465 4.527 0.000 0.000 0.296 109 F C 2.494 178.227 175.800 -0.112 0.000 1.111 109 F CA 1.617 59.571 58.000 -0.078 0.000 1.224 109 F CB -0.441 38.446 39.000 -0.187 0.000 0.991 109 F HN 0.730 nan 8.300 nan 0.000 0.471 110 H N -0.312 118.763 119.070 0.009 0.000 2.389 110 H HA -0.013 4.543 4.556 -0.000 0.000 0.299 110 H C 2.503 177.763 175.328 -0.114 0.000 1.081 110 H CA 1.207 57.190 56.048 -0.107 0.000 1.345 110 H CB -1.069 28.731 29.762 0.063 0.000 1.393 110 H HN 0.474 nan 8.280 nan 0.000 0.520 111 G N 0.893 109.733 108.800 0.066 0.000 2.476 111 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 111 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 111 G C 2.016 176.893 174.900 -0.038 0.000 1.164 111 G CA 1.444 46.555 45.100 0.019 0.000 0.768 111 G HN 0.500 nan 8.290 nan 0.000 0.560 112 A N 0.603 123.373 122.820 -0.083 0.000 1.877 112 A HA -0.011 4.309 4.320 0.000 0.000 0.216 112 A C 2.233 179.716 177.584 -0.168 0.000 1.186 112 A CA 2.178 54.149 52.037 -0.110 0.000 0.620 112 A CB -0.467 18.472 19.000 -0.103 0.000 0.822 112 A HN 0.416 nan 8.150 nan 0.000 0.443 113 K N -0.134 120.076 120.400 -0.317 0.000 2.026 113 K HA -0.198 4.122 4.320 0.000 0.000 0.208 113 K C 1.894 178.394 176.600 -0.166 0.000 1.048 113 K CA 1.771 57.850 56.287 -0.346 0.000 0.929 113 K CB -0.198 31.939 32.500 -0.605 0.000 0.713 113 K HN 0.631 nan 8.250 nan 0.000 0.439 114 E N 0.007 120.146 120.200 -0.102 0.000 2.106 114 E HA -0.149 4.201 4.350 0.000 0.000 0.192 114 E C 2.004 178.599 176.600 -0.009 0.000 0.984 114 E CA 1.260 57.638 56.400 -0.035 0.000 0.806 114 E CB 0.079 29.776 29.700 -0.004 0.000 0.750 114 E HN 0.096 nan 8.360 nan 0.000 0.458 115 V N 0.993 120.908 119.914 0.001 0.000 2.358 115 V HA -0.241 3.879 4.120 0.000 0.000 0.246 115 V C 2.232 178.407 176.094 0.134 0.000 1.047 115 V CA 1.877 64.213 62.300 0.060 0.000 1.035 115 V CB -0.374 31.482 31.823 0.054 0.000 0.658 115 V HN 0.201 nan 8.190 nan 0.000 0.452 116 S N -0.022 115.713 115.700 0.058 0.000 2.382 116 S HA -0.077 4.393 4.470 0.000 0.000 0.228 116 S C 1.847 176.518 174.600 0.119 0.000 1.027 116 S CA 1.219 59.464 58.200 0.075 0.000 0.991 116 S CB -0.366 62.804 63.200 -0.050 0.000 0.823 116 S HN 0.467 nan 8.310 nan 0.000 0.469 117 L N 1.989 123.233 121.223 0.035 0.000 2.353 117 L HA -0.073 4.267 4.340 0.000 0.000 0.220 117 L C 2.298 179.182 176.870 0.023 0.000 1.133 117 L CA 1.044 55.891 54.840 0.012 0.000 0.798 117 L CB -0.559 41.486 42.059 -0.023 0.000 0.922 117 L HN 0.414 nan 8.230 nan 0.000 0.445 118 S N -2.060 113.662 115.700 0.037 0.000 2.603 118 S HA 0.013 4.483 4.470 0.000 0.000 0.220 118 S C 0.345 174.823 174.600 -0.204 0.000 0.967 118 S CA -0.246 57.899 58.200 -0.091 0.000 0.920 118 S CB -0.164 62.941 63.200 -0.158 0.000 0.773 118 S HN 0.234 nan 8.310 nan 0.000 0.529 119 Y N 2.316 122.596 120.300 -0.033 0.000 2.567 119 Y HA 0.577 5.126 4.550 -0.000 0.000 0.333 119 Y C 0.839 176.719 175.900 -0.032 0.000 1.106 119 Y CA -0.910 57.172 58.100 -0.030 0.000 1.157 119 Y CB 1.425 39.865 38.460 -0.032 0.000 1.277 119 Y HN 0.197 nan 8.280 nan 0.000 0.490 120 S N -1.017 114.765 115.700 0.137 0.000 2.617 120 S HA 0.107 4.577 4.470 0.000 0.000 0.269 120 S C 0.861 175.489 174.600 0.047 0.000 1.292 120 S CA -0.293 57.944 58.200 0.061 0.000 1.010 120 S CB 1.203 64.425 63.200 0.037 0.000 0.944 120 S HN 0.743 nan 8.310 nan 0.000 0.536 121 T N 2.419 116.983 114.554 0.017 0.000 2.699 121 T HA -0.091 4.259 4.350 0.000 0.000 0.268 121 T C 2.036 176.725 174.700 -0.018 0.000 1.036 121 T CA 1.985 64.082 62.100 -0.005 0.000 1.147 121 T CB -1.169 67.695 68.868 -0.008 0.000 0.862 121 T HN 0.890 nan 8.240 nan 0.000 0.446 122 G N 0.888 109.683 108.800 -0.009 0.000 2.418 122 G HA2 -0.053 3.907 3.960 0.000 0.000 0.217 122 G HA3 -0.053 3.907 3.960 0.000 0.000 0.217 122 G C 1.805 176.690 174.900 -0.024 0.000 1.158 122 G CA 0.932 46.021 45.100 -0.018 0.000 0.771 122 G HN 0.606 nan 8.290 nan 0.000 0.545 123 A N 0.443 123.265 122.820 0.003 0.000 1.898 123 A HA 0.174 4.494 4.320 0.000 0.000 0.216 123 A C 2.429 179.969 177.584 -0.075 0.000 1.181 123 A CA 1.072 53.105 52.037 -0.007 0.000 0.620 123 A CB -0.338 18.717 19.000 0.091 0.000 0.819 123 A HN 0.345 nan 8.150 nan 0.000 0.442 124 L N -0.788 120.396 121.223 -0.065 0.000 2.046 124 L HA -0.194 4.147 4.340 0.000 0.000 0.208 124 L C 3.124 179.900 176.870 -0.157 0.000 1.077 124 L CA 1.093 55.864 54.840 -0.116 0.000 0.747 124 L CB -0.639 41.371 42.059 -0.081 0.000 0.896 124 L HN 0.448 nan 8.230 nan 0.000 0.432 125 A N -0.764 121.977 122.820 -0.132 0.000 1.877 125 A HA -0.212 4.108 4.320 0.000 0.000 0.216 125 A C 2.521 180.002 177.584 -0.172 0.000 1.186 125 A CA 2.133 54.073 52.037 -0.161 0.000 0.620 125 A CB -0.723 18.209 19.000 -0.113 0.000 0.822 125 A HN 0.324 nan 8.150 nan 0.000 0.443 126 S N -1.563 114.061 115.700 -0.126 0.000 2.382 126 S HA -0.199 4.271 4.470 0.000 0.000 0.228 126 S C 1.987 176.501 174.600 -0.143 0.000 1.027 126 S CA 1.258 59.389 58.200 -0.116 0.000 0.991 126 S CB -0.705 62.444 63.200 -0.084 0.000 0.823 126 S HN 0.743 nan 8.310 nan 0.000 0.469 127 C N 1.335 120.539 119.300 -0.160 0.000 2.440 127 C HA 0.054 4.514 4.460 0.000 0.000 0.278 127 C C 2.538 177.414 174.990 -0.190 0.000 1.295 127 C CA 0.682 59.604 59.018 -0.159 0.000 1.738 127 C CB -1.292 26.350 27.740 -0.163 0.000 1.987 127 C HN 0.583 nan 8.230 nan 0.000 0.492 128 M N 0.593 120.003 119.600 -0.316 0.000 2.159 128 M HA -0.034 4.446 4.480 0.000 0.000 0.263 128 M C 2.303 178.410 176.300 -0.321 0.000 1.063 128 M CA 1.930 56.874 55.300 -0.594 0.000 1.110 128 M CB -0.866 31.168 32.600 -0.942 0.000 1.374 128 M HN 0.638 nan 8.290 nan 0.000 0.411 129 G N 0.667 109.344 108.800 -0.205 0.000 2.446 129 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 129 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 129 G C 1.502 176.397 174.900 -0.009 0.000 1.168 129 G CA 0.582 45.641 45.100 -0.069 0.000 0.771 129 G HN 0.333 nan 8.290 nan 0.000 0.551 130 L N 0.004 121.170 121.223 -0.094 0.000 2.012 130 L HA -0.084 4.256 4.340 0.000 0.000 0.210 130 L C 2.895 179.709 176.870 -0.092 0.000 1.073 130 L CA 0.994 55.737 54.840 -0.163 0.000 0.748 130 L CB -0.370 41.484 42.059 -0.341 0.000 0.891 130 L HN 0.221 nan 8.230 nan 0.000 0.431 131 I N -1.718 118.868 120.570 0.026 0.000 2.353 131 I HA -0.308 3.862 4.170 0.000 0.000 0.248 131 I C 2.446 178.717 176.117 0.256 0.000 1.119 131 I CA 0.982 62.390 61.300 0.181 0.000 1.417 131 I CB -0.264 37.923 38.000 0.312 0.000 1.078 131 I HN 0.188 nan 8.210 nan 0.000 0.421 132 Y N 2.246 122.675 120.300 0.214 0.000 2.403 132 Y HA -0.195 4.355 4.550 0.000 0.000 0.291 132 Y C 1.990 177.923 175.900 0.055 0.000 1.143 132 Y CA 1.412 59.628 58.100 0.194 0.000 1.257 132 Y CB -0.266 38.331 38.460 0.228 0.000 0.984 132 Y HN 0.233 nan 8.280 nan 0.000 0.550 133 N N 0.157 118.862 118.700 0.008 0.000 2.353 133 N HA 0.069 4.809 4.740 0.000 0.000 0.185 133 N C -0.071 175.397 175.510 -0.071 0.000 1.098 133 N CA 0.494 53.496 53.050 -0.081 0.000 0.872 133 N CB 0.171 38.633 38.487 -0.042 0.000 0.970 133 N HN 0.346 nan 8.380 nan 0.000 0.467 134 R N 0.187 120.669 120.500 -0.031 0.000 2.701 134 R HA 0.290 4.630 4.340 0.000 0.000 0.281 134 R C -0.434 175.885 176.300 0.032 0.000 1.367 134 R CA -0.362 55.736 56.100 -0.002 0.000 1.510 134 R CB 0.571 30.877 30.300 0.009 0.000 1.306 134 R HN -0.071 nan 8.270 nan 0.000 0.682 135 M N 0.561 120.152 119.600 -0.014 0.000 2.252 135 M HA 0.094 4.574 4.480 0.000 0.000 0.348 135 M C 1.330 177.632 176.300 0.003 0.000 1.334 135 M CA 1.254 56.547 55.300 -0.013 0.000 1.071 135 M CB 0.560 33.118 32.600 -0.070 0.000 1.763 135 M HN 0.803 nan 8.290 nan 0.000 0.452 136 G N 2.145 110.957 108.800 0.019 0.000 2.195 136 G HA2 -0.253 3.707 3.960 0.000 0.000 0.224 136 G HA3 -0.253 3.707 3.960 0.000 0.000 0.224 136 G C 0.636 175.558 174.900 0.037 0.000 0.990 136 G CA 0.509 45.621 45.100 0.019 0.000 0.639 136 G HN 0.736 nan 8.290 nan 0.000 0.514 137 T N -1.673 112.925 114.554 0.075 0.000 3.054 137 T HA 0.467 4.817 4.350 0.000 0.000 0.259 137 T C 1.037 175.757 174.700 0.033 0.000 1.092 137 T CA 1.262 63.418 62.100 0.094 0.000 1.121 137 T CB 0.353 69.366 68.868 0.241 0.000 0.912 137 T HN 1.746 nan 8.240 nan 0.000 0.489 138 V N 0.079 120.025 119.914 0.053 0.000 2.962 138 V HA 0.791 4.911 4.120 0.000 0.000 0.313 138 V C 0.071 176.182 176.094 0.029 0.000 1.099 138 V CA -0.828 61.480 62.300 0.013 0.000 0.971 138 V CB 1.422 33.261 31.823 0.026 0.000 1.028 138 V HN 0.409 nan 8.190 nan 0.000 0.430 139 T N 0.057 114.625 114.554 0.025 0.000 2.802 139 T HA 0.188 4.538 4.350 0.000 0.000 0.305 139 T C 1.185 175.923 174.700 0.065 0.000 1.053 139 T CA 0.681 62.806 62.100 0.041 0.000 1.058 139 T CB 0.612 69.507 68.868 0.045 0.000 0.988 139 T HN 0.946 nan 8.240 nan 0.000 0.539 140 T N 1.043 115.646 114.554 0.081 0.000 2.788 140 T HA -0.076 4.274 4.350 0.000 0.000 0.268 140 T C 1.763 176.633 174.700 0.283 0.000 1.044 140 T CA 1.551 63.727 62.100 0.126 0.000 1.139 140 T CB -0.364 68.608 68.868 0.174 0.000 0.867 140 T HN 0.724 nan 8.240 nan 0.000 0.454 141 E N 1.585 121.932 120.200 0.246 0.000 2.077 141 E HA 0.041 4.391 4.350 0.000 0.000 0.193 141 E C 2.453 179.226 176.600 0.288 0.000 0.989 141 E CA 1.120 57.699 56.400 0.298 0.000 0.800 141 E CB -0.579 29.232 29.700 0.186 0.000 0.746 141 E HN 0.511 nan 8.360 nan 0.000 0.452 142 A N 1.048 123.964 122.820 0.159 0.000 1.877 142 A HA -0.122 4.198 4.320 0.000 0.000 0.216 142 A C 2.382 180.028 177.584 0.103 0.000 1.186 142 A CA 1.982 54.073 52.037 0.089 0.000 0.620 142 A CB -0.942 18.082 19.000 0.041 0.000 0.822 142 A HN 0.292 nan 8.150 nan 0.000 0.443 143 A N -1.198 121.692 122.820 0.117 0.000 1.902 143 A HA -0.004 4.316 4.320 0.000 0.000 0.217 143 A C 1.952 179.608 177.584 0.120 0.000 1.181 143 A CA 1.549 53.658 52.037 0.119 0.000 0.623 143 A CB -0.767 18.242 19.000 0.015 0.000 0.818 143 A HN 0.448 nan 8.150 nan 0.000 0.443 144 F N 0.450 120.515 119.950 0.192 0.000 2.134 144 F HA -0.058 4.470 4.527 0.000 0.000 0.299 144 F C 2.664 178.626 175.800 0.269 0.000 1.097 144 F CA 1.199 59.354 58.000 0.259 0.000 1.264 144 F CB -0.939 38.212 39.000 0.250 0.000 1.001 144 F HN 0.279 nan 8.300 nan 0.000 0.479 145 G N -0.028 108.921 108.800 0.248 0.000 2.440 145 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 145 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 145 G C 1.659 176.445 174.900 -0.190 0.000 1.154 145 G CA 1.079 45.967 45.100 -0.353 0.000 0.767 145 G HN 0.351 nan 8.290 nan 0.000 0.552 146 L N 0.770 121.960 121.223 -0.055 0.000 2.056 146 L HA 0.029 4.369 4.340 0.000 0.000 0.207 146 L C 2.840 179.678 176.870 -0.053 0.000 1.078 146 L CA 1.465 56.264 54.840 -0.068 0.000 0.749 146 L CB -0.625 41.402 42.059 -0.054 0.000 0.901 146 L HN 0.064 nan 8.230 nan 0.000 0.433 147 V N -0.828 119.110 119.914 0.040 0.000 2.287 147 V HA -0.378 3.742 4.120 0.000 0.000 0.248 147 V C 2.803 178.926 176.094 0.048 0.000 1.053 147 V CA 1.949 64.291 62.300 0.070 0.000 1.027 147 V CB -0.829 31.114 31.823 0.200 0.000 0.646 147 V HN 0.799 nan 8.190 nan 0.000 0.447 148 C N 0.049 119.387 119.300 0.063 0.000 2.413 148 C HA -0.136 4.324 4.460 0.000 0.000 0.276 148 C C 3.057 177.892 174.990 -0.258 0.000 1.248 148 C CA 1.007 59.986 59.018 -0.063 0.000 1.742 148 C CB -1.230 26.503 27.740 -0.013 0.000 2.017 148 C HN 0.606 nan 8.230 nan 0.000 0.481 149 A N -0.415 122.278 122.820 -0.211 0.000 1.898 149 A HA -0.110 4.210 4.320 0.000 0.000 0.216 149 A C 2.272 179.787 177.584 -0.115 0.000 1.181 149 A CA 2.498 54.424 52.037 -0.185 0.000 0.620 149 A CB -1.281 17.636 19.000 -0.139 0.000 0.819 149 A HN 0.628 nan 8.150 nan 0.000 0.442 150 T N -0.495 114.006 114.554 -0.088 0.000 2.684 150 T HA -0.220 4.130 4.350 0.000 0.000 0.267 150 T C 1.925 176.608 174.700 -0.030 0.000 1.036 150 T CA 1.684 63.747 62.100 -0.061 0.000 1.148 150 T CB -0.798 68.021 68.868 -0.082 0.000 0.863 150 T HN 0.565 nan 8.240 nan 0.000 0.436 151 C N 1.201 120.494 119.300 -0.011 0.000 2.429 151 C HA -0.041 4.419 4.460 0.000 0.000 0.277 151 C C 2.807 177.844 174.990 0.077 0.000 1.262 151 C CA 0.578 59.628 59.018 0.053 0.000 1.733 151 C CB -1.007 26.807 27.740 0.122 0.000 2.010 151 C HN 0.673 nan 8.230 nan 0.000 0.483 152 E N 0.500 120.705 120.200 0.010 0.000 2.077 152 E HA -0.244 4.106 4.350 0.000 0.000 0.193 152 E C 2.199 178.832 176.600 0.054 0.000 0.989 152 E CA 1.250 57.685 56.400 0.059 0.000 0.800 152 E CB -0.169 29.450 29.700 -0.134 0.000 0.746 152 E HN 0.664 nan 8.360 nan 0.000 0.452 153 Q N 0.133 119.938 119.800 0.009 0.000 2.084 153 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 153 Q C 2.415 178.429 176.000 0.024 0.000 0.978 153 Q CA 1.356 57.167 55.803 0.014 0.000 0.844 153 Q CB -0.079 28.659 28.738 0.000 0.000 0.898 153 Q HN 0.446 nan 8.270 nan 0.000 0.426 154 I N 0.723 121.308 120.570 0.025 0.000 2.179 154 I HA -0.281 3.889 4.170 0.000 0.000 0.242 154 I C 2.447 178.589 176.117 0.041 0.000 1.088 154 I CA 1.041 62.357 61.300 0.027 0.000 1.357 154 I CB -0.449 37.565 38.000 0.023 0.000 1.051 154 I HN 0.149 nan 8.210 nan 0.000 0.409 155 A N 0.153 123.012 122.820 0.065 0.000 1.972 155 A HA -0.223 4.097 4.320 0.000 0.000 0.219 155 A C 1.484 179.103 177.584 0.059 0.000 1.169 155 A CA 1.810 53.889 52.037 0.071 0.000 0.635 155 A CB -0.572 18.494 19.000 0.109 0.000 0.810 155 A HN 0.350 nan 8.150 nan 0.000 0.446 156 D N -0.050 120.385 120.400 0.058 0.000 2.346 156 D HA 0.169 4.809 4.640 0.000 0.000 0.248 156 D C 0.573 176.892 176.300 0.032 0.000 1.173 156 D CA 0.930 54.958 54.000 0.047 0.000 0.878 156 D CB -0.102 40.727 40.800 0.048 0.000 0.919 156 D HN 0.504 nan 8.370 nan 0.000 0.513 157 S N 0.000 115.717 115.700 0.028 0.000 2.498 157 S HA 0.000 4.470 4.470 0.000 0.000 0.327 157 S CA 0.000 58.212 58.200 0.020 0.000 1.107 157 S CB 0.000 63.209 63.200 0.016 0.000 0.593 157 S HN 0.000 nan 8.310 nan 0.000 0.517