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 3f8n_1_B DATA FIRST_RESID 4 DATA SEQUENCE HELKEALETL KETGVRITPQ RHAILEYLVN SMAHPTADDI YKALEGKFPN DATA SEQUENCE MSVATVYNNL RVFRESGLVK ELTYGDASSR FDFVTSDHYH AICENCGKIV DATA SEQUENCE DFHYPGLDEV EQLAAHVTGF KVSHHRLEIY GVCQEC 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 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.339 175.328 0.018 0.000 0.993 4 H CA 0.000 56.054 56.048 0.011 0.000 1.023 4 H CB 0.000 29.768 29.762 0.010 0.000 1.292 5 E N 2.635 123.075 120.200 0.401 0.000 2.152 5 E HA -0.108 4.251 4.350 0.016 0.000 0.192 5 E C 1.609 178.297 176.600 0.146 0.000 0.983 5 E CA 0.568 57.116 56.400 0.247 0.000 0.818 5 E CB 0.368 30.267 29.700 0.332 0.000 0.758 5 E HN 0.346 nan 8.360 nan 0.000 0.467 6 L N 1.458 122.664 121.223 -0.028 0.000 1.943 6 L HA -0.227 4.122 4.340 0.016 0.000 0.215 6 L C 2.354 179.187 176.870 -0.061 0.000 1.074 6 L CA 1.852 56.602 54.840 -0.150 0.000 0.759 6 L CB -1.096 40.748 42.059 -0.359 0.000 0.888 6 L HN 0.097 nan 8.230 nan 0.000 0.433 7 K N -0.272 120.108 120.400 -0.033 0.000 2.049 7 K HA -0.277 4.052 4.320 0.016 0.000 0.219 7 K C 1.960 178.567 176.600 0.011 0.000 1.056 7 K CA 2.310 58.605 56.287 0.014 0.000 0.946 7 K CB -0.079 32.457 32.500 0.061 0.000 0.723 7 K HN 0.344 nan 8.250 nan 0.000 0.453 8 E N -0.697 119.515 120.200 0.019 0.000 2.031 8 E HA -0.198 4.161 4.350 0.016 0.000 0.193 8 E C 2.030 178.613 176.600 -0.028 0.000 0.994 8 E CA 1.043 57.441 56.400 -0.003 0.000 0.800 8 E CB -0.157 29.540 29.700 -0.006 0.000 0.752 8 E HN 0.469 nan 8.360 nan 0.000 0.447 9 A N 1.295 124.096 122.820 -0.031 0.000 1.883 9 A HA -0.190 4.139 4.320 0.016 0.000 0.217 9 A C 2.231 179.768 177.584 -0.078 0.000 1.186 9 A CA 1.191 53.187 52.037 -0.068 0.000 0.624 9 A CB -0.778 18.207 19.000 -0.025 0.000 0.822 9 A HN 0.159 nan 8.150 nan 0.000 0.444 10 L N -0.793 120.395 121.223 -0.057 0.000 2.079 10 L HA -0.213 4.136 4.340 0.016 0.000 0.210 10 L C 3.166 180.027 176.870 -0.015 0.000 1.081 10 L CA 1.796 56.617 54.840 -0.033 0.000 0.752 10 L CB -0.680 41.383 42.059 0.007 0.000 0.896 10 L HN 0.633 nan 8.230 nan 0.000 0.433 11 E N -0.486 119.705 120.200 -0.014 0.000 2.150 11 E HA -0.176 4.184 4.350 0.016 0.000 0.193 11 E C 2.068 178.659 176.600 -0.015 0.000 0.985 11 E CA 1.628 58.023 56.400 -0.009 0.000 0.814 11 E CB -1.176 28.520 29.700 -0.007 0.000 0.752 11 E HN 0.544 nan 8.360 nan 0.000 0.466 12 T N 1.013 115.549 114.554 -0.030 0.000 2.867 12 T HA -0.052 4.308 4.350 0.016 0.000 0.268 12 T C 1.849 176.538 174.700 -0.019 0.000 1.057 12 T CA 0.990 63.070 62.100 -0.034 0.000 1.136 12 T CB -0.110 68.722 68.868 -0.060 0.000 0.874 12 T HN 0.203 nan 8.240 nan 0.000 0.466 13 L N 1.261 122.475 121.223 -0.016 0.000 2.005 13 L HA 0.058 4.408 4.340 0.016 0.000 0.207 13 L C 2.360 179.244 176.870 0.023 0.000 1.072 13 L CA 1.699 56.549 54.840 0.016 0.000 0.744 13 L CB -1.163 40.912 42.059 0.026 0.000 0.895 13 L HN 0.182 nan 8.230 nan 0.000 0.433 14 K N -0.277 120.132 120.400 0.016 0.000 2.077 14 K HA -0.241 4.089 4.320 0.016 0.000 0.213 14 K C 1.972 178.579 176.600 0.011 0.000 1.051 14 K CA 1.837 58.134 56.287 0.016 0.000 0.929 14 K CB -0.150 32.357 32.500 0.011 0.000 0.715 14 K HN 0.369 nan 8.250 nan 0.000 0.451 15 E N -0.337 119.866 120.200 0.005 0.000 2.049 15 E HA -0.177 4.182 4.350 0.016 0.000 0.198 15 E C 1.841 178.444 176.600 0.006 0.000 1.007 15 E CA 1.916 58.317 56.400 0.002 0.000 0.809 15 E CB -0.176 29.521 29.700 -0.006 0.000 0.749 15 E HN 0.489 nan 8.360 nan 0.000 0.450 16 T N -2.237 112.323 114.554 0.010 0.000 3.160 16 T HA 0.222 4.581 4.350 0.016 0.000 0.257 16 T C 1.304 176.016 174.700 0.020 0.000 1.147 16 T CA 0.552 62.661 62.100 0.015 0.000 1.064 16 T CB 0.606 69.487 68.868 0.021 0.000 0.949 16 T HN 0.401 nan 8.240 nan 0.000 0.526 17 G N 1.104 109.917 108.800 0.020 0.000 2.784 17 G HA2 -0.276 3.694 3.960 0.016 0.000 0.204 17 G HA3 -0.276 3.694 3.960 0.016 0.000 0.204 17 G C 0.126 175.044 174.900 0.030 0.000 1.300 17 G CA -0.448 44.665 45.100 0.022 0.000 0.863 17 G HN 0.721 nan 8.290 nan 0.000 0.541 18 V N 3.780 123.719 119.914 0.041 0.000 2.982 18 V HA -0.014 4.115 4.120 0.016 0.000 0.290 18 V C 1.301 177.431 176.094 0.059 0.000 1.233 18 V CA 1.252 63.586 62.300 0.057 0.000 1.336 18 V CB -0.030 31.848 31.823 0.092 0.000 0.813 18 V HN 0.718 nan 8.190 nan 0.000 0.460 19 R N 4.652 125.183 120.500 0.052 0.000 2.410 19 R HA 0.404 4.754 4.340 0.016 0.000 0.288 19 R C -0.655 175.686 176.300 0.067 0.000 1.051 19 R CA -0.789 55.341 56.100 0.049 0.000 1.021 19 R CB 0.881 31.203 30.300 0.037 0.000 1.032 19 R HN 0.615 nan 8.270 nan 0.000 0.481 20 I N 4.244 124.856 120.570 0.070 0.000 2.313 20 I HA 0.074 4.254 4.170 0.016 0.000 0.286 20 I C 0.665 176.831 176.117 0.081 0.000 1.091 20 I CA -0.205 61.152 61.300 0.096 0.000 1.216 20 I CB 0.992 39.061 38.000 0.114 0.000 1.434 20 I HN 0.553 nan 8.210 nan 0.000 0.487 21 T N 2.977 117.574 114.554 0.073 0.000 2.856 21 T HA 0.176 4.535 4.350 0.016 0.000 0.306 21 T C -1.597 173.152 174.700 0.082 0.000 1.062 21 T CA -1.265 60.873 62.100 0.064 0.000 1.083 21 T CB 0.429 69.327 68.868 0.050 0.000 0.984 21 T HN 0.237 nan 8.240 nan 0.000 0.542 22 P HA -0.216 nan 4.420 nan 0.000 0.217 22 P C 1.832 179.194 177.300 0.103 0.000 1.151 22 P CA 1.502 64.699 63.100 0.162 0.000 0.849 22 P CB -0.059 31.792 31.700 0.251 0.000 0.787 23 Q N -0.814 118.922 119.800 -0.106 0.000 2.123 23 Q HA -0.058 4.291 4.340 0.016 0.000 0.199 23 Q C 2.143 177.967 176.000 -0.293 0.000 0.966 23 Q CA 0.847 56.259 55.803 -0.652 0.000 0.845 23 Q CB -0.662 27.640 28.738 -0.727 0.000 0.907 23 Q HN 0.196 nan 8.270 nan 0.000 0.439 24 R N 0.087 120.548 120.500 -0.065 0.000 2.127 24 R HA -0.146 4.204 4.340 0.016 0.000 0.238 24 R C 2.450 178.846 176.300 0.161 0.000 1.134 24 R CA 1.556 57.718 56.100 0.102 0.000 0.975 24 R CB -0.448 29.949 30.300 0.162 0.000 0.865 24 R HN 0.470 nan 8.270 nan 0.000 0.447 25 H N 0.470 119.545 119.070 0.008 0.000 2.276 25 H HA -0.049 4.517 4.556 0.016 0.000 0.301 25 H C 1.897 177.205 175.328 -0.033 0.000 1.073 25 H CA 1.821 57.861 56.048 -0.013 0.000 1.311 25 H CB 0.023 29.786 29.762 0.001 0.000 1.379 25 H HN 0.227 nan 8.280 nan 0.000 0.494 26 A N 1.114 123.975 122.820 0.069 0.000 1.948 26 A HA -0.176 4.153 4.320 0.016 0.000 0.220 26 A C 2.714 180.270 177.584 -0.046 0.000 1.177 26 A CA 1.776 53.821 52.037 0.013 0.000 0.636 26 A CB -0.899 18.049 19.000 -0.086 0.000 0.815 26 A HN 0.476 nan 8.150 nan 0.000 0.449 27 I N -0.850 119.677 120.570 -0.072 0.000 2.252 27 I HA -0.234 3.945 4.170 0.016 0.000 0.245 27 I C 2.463 178.600 176.117 0.033 0.000 1.102 27 I CA 0.915 62.218 61.300 0.006 0.000 1.385 27 I CB -0.257 37.775 38.000 0.052 0.000 1.064 27 I HN 0.321 nan 8.210 nan 0.000 0.414 28 L N 0.289 121.462 121.223 -0.082 0.000 1.961 28 L HA -0.251 4.098 4.340 0.016 0.000 0.210 28 L C 2.634 179.310 176.870 -0.324 0.000 1.072 28 L CA 1.631 56.306 54.840 -0.274 0.000 0.749 28 L CB -0.522 41.283 42.059 -0.423 0.000 0.889 28 L HN 0.238 nan 8.230 nan 0.000 0.432 29 E N -0.860 119.143 120.200 -0.329 0.000 2.114 29 E HA -0.338 4.021 4.350 0.016 0.000 0.199 29 E C 2.088 178.584 176.600 -0.173 0.000 1.008 29 E CA 1.930 58.173 56.400 -0.261 0.000 0.810 29 E CB -0.216 29.384 29.700 -0.167 0.000 0.739 29 E HN 0.414 nan 8.360 nan 0.000 0.456 30 Y N 0.666 120.853 120.300 -0.188 0.000 2.128 30 Y HA -0.222 4.337 4.550 0.014 0.000 0.284 30 Y C 1.998 177.777 175.900 -0.202 0.000 1.154 30 Y CA 1.753 59.765 58.100 -0.146 0.000 1.149 30 Y CB -0.274 38.129 38.460 -0.096 0.000 0.976 30 Y HN 0.026 nan 8.280 nan 0.000 0.505 31 L N -1.216 119.863 121.223 -0.240 0.000 2.131 31 L HA -0.226 4.123 4.340 0.016 0.000 0.210 31 L C 2.230 178.672 176.870 -0.713 0.000 1.092 31 L CA 0.944 55.545 54.840 -0.399 0.000 0.759 31 L CB -0.531 41.340 42.059 -0.312 0.000 0.903 31 L HN 0.146 nan 8.230 nan 0.000 0.435 32 V N 0.076 119.507 119.914 -0.806 0.000 2.229 32 V HA -0.277 3.852 4.120 0.016 0.000 0.243 32 V C 1.925 177.783 176.094 -0.392 0.000 1.042 32 V CA 2.413 64.277 62.300 -0.727 0.000 1.000 32 V CB -0.854 30.653 31.823 -0.527 0.000 0.637 32 V HN 0.527 nan 8.190 nan 0.000 0.446 33 N N -0.010 118.494 118.700 -0.327 0.000 2.120 33 N HA -0.099 4.650 4.740 0.016 0.000 0.188 33 N C 0.918 176.264 175.510 -0.274 0.000 1.024 33 N CA 0.917 53.828 53.050 -0.233 0.000 0.852 33 N CB -0.167 38.214 38.487 -0.177 0.000 1.003 33 N HN 0.219 nan 8.380 nan 0.000 0.424 34 S N 1.933 117.352 115.700 -0.468 0.000 2.503 34 S HA 0.083 4.562 4.470 0.016 0.000 0.317 34 S C 1.107 175.549 174.600 -0.262 0.000 1.162 34 S CA -0.217 57.713 58.200 -0.450 0.000 1.124 34 S CB -0.036 62.633 63.200 -0.885 0.000 1.207 34 S HN 0.242 nan 8.310 nan 0.000 0.538 35 M N 2.010 121.527 119.600 -0.137 0.000 2.941 35 M HA 0.271 4.760 4.480 0.016 0.000 0.199 35 M C 0.496 176.809 176.300 0.021 0.000 1.245 35 M CA -0.141 55.129 55.300 -0.050 0.000 1.137 35 M CB -1.289 31.310 32.600 -0.003 0.000 1.712 35 M HN 0.427 nan 8.290 nan 0.000 0.433 36 A N 0.593 123.416 122.820 0.005 0.000 2.336 36 A HA 0.545 4.874 4.320 0.016 0.000 0.291 36 A C -0.705 176.993 177.584 0.190 0.000 1.266 36 A CA -0.463 51.651 52.037 0.129 0.000 0.891 36 A CB 0.262 19.320 19.000 0.097 0.000 1.366 36 A HN 0.656 nan 8.150 nan 0.000 0.507 37 H N 0.121 119.223 119.070 0.053 0.000 2.317 37 H HA 0.345 4.910 4.556 0.014 0.000 0.231 37 H C -2.497 172.914 175.328 0.138 0.000 1.442 37 H CA -1.876 54.227 56.048 0.092 0.000 1.336 37 H CB -0.233 29.554 29.762 0.043 0.000 1.533 37 H HN 0.374 nan 8.280 nan 0.000 0.522 38 P HA 0.018 nan 4.420 nan 0.000 0.271 38 P C 0.436 177.919 177.300 0.304 0.000 1.233 38 P CA -0.136 63.123 63.100 0.263 0.000 0.789 38 P CB 1.182 33.083 31.700 0.336 0.000 0.951 39 T N -3.205 111.498 114.554 0.247 0.000 2.912 39 T HA 0.510 4.869 4.350 0.016 0.000 0.280 39 T C 1.490 176.284 174.700 0.157 0.000 0.989 39 T CA -0.165 62.088 62.100 0.255 0.000 0.995 39 T CB 0.783 69.763 68.868 0.186 0.000 1.077 39 T HN 0.361 nan 8.240 nan 0.000 0.531 40 A N 0.979 123.832 122.820 0.056 0.000 1.917 40 A HA -0.150 4.179 4.320 0.016 0.000 0.219 40 A C 1.740 179.360 177.584 0.061 0.000 1.182 40 A CA 2.315 54.304 52.037 -0.081 0.000 0.633 40 A CB -1.381 17.471 19.000 -0.246 0.000 0.819 40 A HN 0.968 nan 8.150 nan 0.000 0.448 41 D N 0.340 120.811 120.400 0.118 0.000 2.178 41 D HA -0.093 4.557 4.640 0.016 0.000 0.202 41 D C 1.111 177.505 176.300 0.157 0.000 0.974 41 D CA 1.170 55.257 54.000 0.146 0.000 0.841 41 D CB -0.244 40.623 40.800 0.112 0.000 0.953 41 D HN 0.473 nan 8.370 nan 0.000 0.478 42 D N 0.670 121.139 120.400 0.116 0.000 2.144 42 D HA -0.079 4.570 4.640 0.016 0.000 0.200 42 D C 2.159 178.435 176.300 -0.041 0.000 0.978 42 D CA 0.544 54.598 54.000 0.090 0.000 0.833 42 D CB -0.247 40.643 40.800 0.150 0.000 0.961 42 D HN 0.319 nan 8.370 nan 0.000 0.470 43 I N 0.071 120.590 120.570 -0.086 0.000 2.252 43 I HA -0.257 3.922 4.170 0.016 0.000 0.245 43 I C 2.422 178.398 176.117 -0.235 0.000 1.102 43 I CA 0.798 61.894 61.300 -0.341 0.000 1.385 43 I CB -0.329 37.553 38.000 -0.196 0.000 1.064 43 I HN -0.054 nan 8.210 nan 0.000 0.414 44 Y N 3.057 123.265 120.300 -0.153 0.000 2.049 44 Y HA -0.341 4.218 4.550 0.016 0.000 0.277 44 Y C 2.622 178.475 175.900 -0.078 0.000 1.143 44 Y CA 2.115 60.159 58.100 -0.093 0.000 1.115 44 Y CB -0.266 38.174 38.460 -0.033 0.000 0.975 44 Y HN 0.065 nan 8.280 nan 0.000 0.487 45 K N 0.112 120.483 120.400 -0.049 0.000 2.362 45 K HA 0.034 4.364 4.320 0.016 0.000 0.200 45 K C 2.014 178.512 176.600 -0.170 0.000 1.046 45 K CA 1.054 57.259 56.287 -0.137 0.000 0.952 45 K CB -0.416 32.146 32.500 0.103 0.000 0.753 45 K HN 0.366 nan 8.250 nan 0.000 0.466 46 A N 1.542 124.246 122.820 -0.194 0.000 1.970 46 A HA 0.090 4.420 4.320 0.016 0.000 0.216 46 A C 1.956 179.420 177.584 -0.199 0.000 1.170 46 A CA 0.641 52.558 52.037 -0.201 0.000 0.645 46 A CB -0.156 18.625 19.000 -0.365 0.000 0.816 46 A HN 0.272 nan 8.150 nan 0.000 0.447 47 L N -0.424 120.648 121.223 -0.251 0.000 2.731 47 L HA 0.063 4.412 4.340 0.016 0.000 0.240 47 L C 2.060 178.882 176.870 -0.081 0.000 1.120 47 L CA 0.640 55.406 54.840 -0.123 0.000 0.913 47 L CB -0.066 41.902 42.059 -0.151 0.000 1.213 47 L HN 0.632 nan 8.230 nan 0.000 0.515 48 E N 0.916 120.938 120.200 -0.296 0.000 2.333 48 E HA -0.140 4.219 4.350 0.016 0.000 0.200 48 E C 1.617 178.144 176.600 -0.121 0.000 1.010 48 E CA 0.724 56.933 56.400 -0.319 0.000 0.841 48 E CB -0.320 29.021 29.700 -0.599 0.000 0.757 48 E HN 0.348 nan 8.360 nan 0.000 0.508 49 G N 2.223 110.970 108.800 -0.088 0.000 2.668 49 G HA2 -0.513 3.457 3.960 0.016 0.000 0.429 49 G HA3 -0.513 3.457 3.960 0.016 0.000 0.429 49 G C 0.734 175.572 174.900 -0.103 0.000 1.182 49 G CA 2.051 47.107 45.100 -0.073 0.000 0.911 49 G HN 0.525 nan 8.290 nan 0.000 0.631 50 K N -4.284 116.013 120.400 -0.172 0.000 3.077 50 K HA -0.167 4.162 4.320 0.016 0.000 0.435 50 K C 0.150 176.334 176.600 -0.693 0.000 0.378 50 K CA 1.441 57.518 56.287 -0.349 0.000 1.925 50 K CB -1.273 31.108 32.500 -0.200 0.000 0.632 50 K HN 0.560 nan 8.250 nan 0.000 0.407 51 F N 0.688 120.597 119.950 -0.069 0.000 2.622 51 F HA 0.320 4.858 4.527 0.018 0.000 0.338 51 F C -2.157 173.609 175.800 -0.057 0.000 1.334 51 F CA -1.618 56.349 58.000 -0.055 0.000 1.179 51 F CB 1.535 40.503 39.000 -0.054 0.000 1.471 51 F HN -0.048 nan 8.300 nan 0.000 0.576 52 P HA -0.080 nan 4.420 nan 0.000 0.219 52 P C 0.974 178.315 177.300 0.068 0.000 1.150 52 P CA 1.235 64.351 63.100 0.027 0.000 0.814 52 P CB 0.331 32.029 31.700 -0.005 0.000 0.787 53 N N -1.292 117.459 118.700 0.084 0.000 2.268 53 N HA 0.094 4.843 4.740 0.016 0.000 0.204 53 N C 0.284 175.854 175.510 0.101 0.000 1.124 53 N CA 0.121 53.221 53.050 0.083 0.000 0.838 53 N CB 0.098 38.623 38.487 0.062 0.000 0.994 53 N HN 0.248 nan 8.380 nan 0.000 0.489 54 M N 1.697 121.375 119.600 0.130 0.000 2.113 54 M HA 0.113 4.602 4.480 0.016 0.000 0.352 54 M C 0.391 176.794 176.300 0.173 0.000 1.170 54 M CA -0.225 55.147 55.300 0.119 0.000 1.053 54 M CB 0.973 33.629 32.600 0.093 0.000 1.601 54 M HN -0.013 nan 8.290 nan 0.000 0.459 55 S N 3.308 119.082 115.700 0.124 0.000 2.655 55 S HA 0.171 4.650 4.470 0.016 0.000 0.265 55 S C 0.739 175.410 174.600 0.118 0.000 1.240 55 S CA -0.784 57.485 58.200 0.115 0.000 0.986 55 S CB 1.417 64.642 63.200 0.042 0.000 0.985 55 S HN 0.675 nan 8.310 nan 0.000 0.562 56 V N 1.161 121.065 119.914 -0.016 0.000 2.548 56 V HA 0.043 4.172 4.120 0.016 0.000 0.249 56 V C 2.668 178.802 176.094 0.067 0.000 1.055 56 V CA 2.103 64.379 62.300 -0.041 0.000 1.065 56 V CB -1.219 30.438 31.823 -0.277 0.000 0.681 56 V HN 1.013 nan 8.190 nan 0.000 0.462 57 A N -0.939 121.900 122.820 0.031 0.000 1.933 57 A HA -0.199 4.130 4.320 0.016 0.000 0.218 57 A C 2.325 179.944 177.584 0.059 0.000 1.175 57 A CA 2.495 54.561 52.037 0.048 0.000 0.628 57 A CB -1.005 17.988 19.000 -0.011 0.000 0.814 57 A HN 0.519 nan 8.150 nan 0.000 0.444 58 T N -0.257 114.314 114.554 0.028 0.000 2.746 58 T HA -0.107 4.252 4.350 0.016 0.000 0.267 58 T C 1.911 176.582 174.700 -0.048 0.000 1.039 58 T CA 1.554 63.649 62.100 -0.008 0.000 1.142 58 T CB -0.403 68.462 68.868 -0.004 0.000 0.866 58 T HN 0.194 nan 8.240 nan 0.000 0.444 59 V N 0.050 119.949 119.914 -0.025 0.000 2.287 59 V HA -0.210 3.920 4.120 0.016 0.000 0.248 59 V C 1.977 177.977 176.094 -0.157 0.000 1.053 59 V CA 1.687 63.926 62.300 -0.101 0.000 1.027 59 V CB -0.787 31.007 31.823 -0.048 0.000 0.646 59 V HN 0.521 nan 8.190 nan 0.000 0.447 60 Y N 0.828 121.055 120.300 -0.122 0.000 2.497 60 Y HA -0.138 4.417 4.550 0.009 0.000 0.292 60 Y C 2.475 178.301 175.900 -0.123 0.000 1.137 60 Y CA 1.203 59.240 58.100 -0.104 0.000 1.285 60 Y CB 0.027 38.469 38.460 -0.029 0.000 0.991 60 Y HN 0.365 nan 8.280 nan 0.000 0.556 61 N N -0.442 118.261 118.700 0.005 0.000 2.278 61 N HA -0.122 4.628 4.740 0.016 0.000 0.181 61 N C 1.308 176.693 175.510 -0.209 0.000 1.023 61 N CA 0.873 53.887 53.050 -0.060 0.000 0.862 61 N CB -0.560 37.898 38.487 -0.048 0.000 1.003 61 N HN 0.314 nan 8.380 nan 0.000 0.431 62 N N 1.712 120.214 118.700 -0.330 0.000 2.094 62 N HA -0.096 4.653 4.740 0.016 0.000 0.191 62 N C 1.938 176.832 175.510 -1.026 0.000 1.023 62 N CA 0.624 53.279 53.050 -0.658 0.000 0.857 62 N CB -0.551 37.547 38.487 -0.647 0.000 1.013 62 N HN 0.244 nan 8.380 nan 0.000 0.426 63 L N 0.397 121.196 121.223 -0.706 0.000 2.083 63 L HA -0.100 4.250 4.340 0.016 0.000 0.209 63 L C 2.536 179.234 176.870 -0.286 0.000 1.083 63 L CA 0.989 55.478 54.840 -0.585 0.000 0.752 63 L CB -0.213 41.352 42.059 -0.824 0.000 0.899 63 L HN 0.105 nan 8.230 nan 0.000 0.433 64 R N -0.598 119.795 120.500 -0.179 0.000 2.148 64 R HA -0.095 4.255 4.340 0.016 0.000 0.223 64 R C 2.076 178.358 176.300 -0.030 0.000 1.088 64 R CA 0.718 56.811 56.100 -0.012 0.000 0.985 64 R CB -0.015 30.313 30.300 0.046 0.000 0.880 64 R HN 0.113 nan 8.270 nan 0.000 0.451 65 V N 0.204 120.038 119.914 -0.134 0.000 2.244 65 V HA -0.224 3.906 4.120 0.016 0.000 0.244 65 V C 1.935 178.083 176.094 0.089 0.000 1.042 65 V CA 1.953 64.216 62.300 -0.062 0.000 1.006 65 V CB -0.610 31.133 31.823 -0.133 0.000 0.641 65 V HN 0.313 nan 8.190 nan 0.000 0.446 66 F N -0.265 119.674 119.950 -0.017 0.000 2.115 66 F HA -0.272 4.263 4.527 0.014 0.000 0.300 66 F C 2.826 178.628 175.800 0.004 0.000 1.092 66 F CA 1.569 59.563 58.000 -0.011 0.000 1.245 66 F CB -0.382 38.609 39.000 -0.016 0.000 0.995 66 F HN 0.034 nan 8.300 nan 0.000 0.481 67 R N 1.025 121.649 120.500 0.206 0.000 2.080 67 R HA -0.182 4.167 4.340 0.016 0.000 0.236 67 R C 2.025 178.383 176.300 0.097 0.000 1.137 67 R CA 1.929 58.122 56.100 0.155 0.000 0.943 67 R CB -0.479 29.927 30.300 0.177 0.000 0.846 67 R HN 0.368 nan 8.270 nan 0.000 0.431 68 E N 0.075 120.325 120.200 0.083 0.000 2.118 68 E HA -0.147 4.213 4.350 0.016 0.000 0.195 68 E C 1.232 177.858 176.600 0.043 0.000 0.992 68 E CA 1.585 58.018 56.400 0.054 0.000 0.804 68 E CB -0.068 29.659 29.700 0.045 0.000 0.741 68 E HN 0.307 nan 8.360 nan 0.000 0.458 69 S N -0.461 115.276 115.700 0.061 0.000 2.602 69 S HA 0.275 4.755 4.470 0.016 0.000 0.246 69 S C 1.079 175.684 174.600 0.007 0.000 1.009 69 S CA 0.102 58.324 58.200 0.037 0.000 1.052 69 S CB 0.240 63.472 63.200 0.053 0.000 0.778 69 S HN 0.317 nan 8.310 nan 0.000 0.455 70 G N 1.142 109.942 108.800 -0.000 0.000 2.361 70 G HA2 -0.243 3.726 3.960 0.016 0.000 0.294 70 G HA3 -0.243 3.726 3.960 0.016 0.000 0.294 70 G C 0.388 175.231 174.900 -0.095 0.000 1.004 70 G CA 0.772 45.845 45.100 -0.044 0.000 0.870 70 G HN 0.635 nan 8.290 nan 0.000 0.510 71 L N -1.368 119.810 121.223 -0.074 0.000 2.640 71 L HA 0.515 4.864 4.340 0.016 0.000 0.230 71 L C 0.772 177.518 176.870 -0.207 0.000 1.123 71 L CA 0.122 54.850 54.840 -0.186 0.000 0.900 71 L CB 0.704 42.663 42.059 -0.167 0.000 1.146 71 L HN 0.262 nan 8.230 nan 0.000 0.484 72 V N -0.255 119.634 119.914 -0.042 0.000 3.167 72 V HA 0.345 4.474 4.120 0.016 0.000 0.293 72 V C -1.481 174.674 176.094 0.101 0.000 1.379 72 V CA -0.914 61.424 62.300 0.064 0.000 1.019 72 V CB 2.657 34.636 31.823 0.260 0.000 1.115 72 V HN -0.095 nan 8.190 nan 0.000 0.442 73 K N 3.159 123.627 120.400 0.114 0.000 2.164 73 K HA 0.474 4.803 4.320 0.016 0.000 0.258 73 K C -0.572 176.131 176.600 0.171 0.000 0.951 73 K CA -0.422 55.928 56.287 0.106 0.000 0.844 73 K CB 1.954 34.474 32.500 0.034 0.000 1.099 73 K HN 0.822 nan 8.250 nan 0.000 0.435 74 E N 3.641 123.903 120.200 0.104 0.000 2.046 74 E HA 0.128 4.488 4.350 0.016 0.000 0.279 74 E C -0.651 175.879 176.600 -0.116 0.000 0.989 74 E CA -0.398 55.936 56.400 -0.110 0.000 0.798 74 E CB 0.332 30.014 29.700 -0.030 0.000 1.086 74 E HN 0.396 nan 8.360 nan 0.000 0.399 75 L N 5.380 126.514 121.223 -0.149 0.000 2.505 75 L HA 0.003 4.353 4.340 0.016 0.000 0.279 75 L C 1.760 178.606 176.870 -0.039 0.000 1.211 75 L CA 0.024 54.861 54.840 -0.005 0.000 1.059 75 L CB 0.023 42.131 42.059 0.081 0.000 1.340 75 L HN 0.674 nan 8.230 nan 0.000 0.447 76 T N 1.923 116.492 114.554 0.026 0.000 2.881 76 T HA -0.202 4.158 4.350 0.016 0.000 0.270 76 T C 0.686 175.438 174.700 0.087 0.000 1.068 76 T CA 0.807 62.931 62.100 0.041 0.000 1.131 76 T CB -0.138 68.779 68.868 0.081 0.000 0.871 76 T HN 0.338 nan 8.240 nan 0.000 0.479 77 Y N 0.959 121.271 120.300 0.020 0.000 2.480 77 Y HA 0.481 5.038 4.550 0.011 0.000 0.341 77 Y C 0.915 176.834 175.900 0.032 0.000 1.031 77 Y CA 0.590 58.713 58.100 0.039 0.000 1.295 77 Y CB 0.389 38.892 38.460 0.070 0.000 1.162 77 Y HN 0.295 nan 8.280 nan 0.000 0.523 78 G N 2.344 111.058 108.800 -0.143 0.000 2.827 78 G HA2 0.240 4.210 3.960 0.016 0.000 0.202 78 G HA3 0.240 4.210 3.960 0.016 0.000 0.202 78 G C -0.552 174.187 174.900 -0.269 0.000 1.185 78 G CA 0.039 44.850 45.100 -0.481 0.000 0.920 78 G HN 0.500 nan 8.290 nan 0.000 0.550 79 D N -0.528 119.690 120.400 -0.303 0.000 3.927 79 D HA -0.075 4.575 4.640 0.016 0.000 0.142 79 D C 0.962 177.206 176.300 -0.093 0.000 0.830 79 D CA 3.605 57.510 54.000 -0.157 0.000 1.091 79 D CB -1.218 39.518 40.800 -0.107 0.000 0.495 79 D HN 2.216 nan 8.370 nan 0.000 0.489 80 A N -1.284 121.504 122.820 -0.053 0.000 6.137 80 A HA 0.188 4.517 4.320 0.016 0.000 0.222 80 A C 0.403 177.992 177.584 0.008 0.000 2.471 80 A CA 1.236 53.258 52.037 -0.026 0.000 0.679 80 A CB -1.691 17.288 19.000 -0.035 0.000 0.895 80 A HN 1.569 nan 8.150 nan 0.000 0.338 81 S N -0.105 115.619 115.700 0.040 0.000 2.652 81 S HA 0.711 5.190 4.470 0.016 0.000 0.270 81 S C 0.271 174.921 174.600 0.083 0.000 1.243 81 S CA 0.683 58.947 58.200 0.106 0.000 0.999 81 S CB 1.476 64.758 63.200 0.136 0.000 0.973 81 S HN 2.406 nan 8.310 nan 0.000 0.544 82 S N 0.520 116.297 115.700 0.127 0.000 2.509 82 S HA 0.557 5.036 4.470 0.016 0.000 0.297 82 S C -0.441 174.053 174.600 -0.176 0.000 1.118 82 S CA -0.890 57.279 58.200 -0.052 0.000 1.074 82 S CB 0.533 63.689 63.200 -0.075 0.000 1.038 82 S HN 0.771 nan 8.310 nan 0.000 0.498 83 R N 1.783 122.123 120.500 -0.266 0.000 2.643 83 R HA 0.639 4.988 4.340 0.016 0.000 0.272 83 R C -1.385 174.648 176.300 -0.446 0.000 0.995 83 R CA -0.469 55.540 56.100 -0.151 0.000 1.032 83 R CB 1.052 31.372 30.300 0.033 0.000 1.126 83 R HN 0.573 nan 8.270 nan 0.000 0.505 84 F N -0.253 119.776 119.950 0.132 0.000 2.556 84 F HA 0.223 4.755 4.527 0.008 0.000 0.314 84 F C 0.587 176.463 175.800 0.126 0.000 1.106 84 F CA -0.758 57.316 58.000 0.124 0.000 0.911 84 F CB 1.676 40.725 39.000 0.081 0.000 1.190 84 F HN 0.469 nan 8.300 nan 0.000 0.448 85 D N 0.984 121.552 120.400 0.280 0.000 2.432 85 D HA 0.178 4.827 4.640 0.016 0.000 0.270 85 D C 0.105 176.516 176.300 0.184 0.000 1.256 85 D CA 0.847 54.920 54.000 0.121 0.000 1.022 85 D CB 0.480 41.386 40.800 0.177 0.000 0.916 85 D HN 0.424 nan 8.370 nan 0.000 0.253 86 F N -0.797 119.110 119.950 -0.071 0.000 3.412 86 F HA 0.010 4.547 4.527 0.016 0.000 0.333 86 F C 0.111 175.840 175.800 -0.120 0.000 1.225 86 F CA 0.709 58.660 58.000 -0.082 0.000 0.714 86 F CB -0.734 38.204 39.000 -0.103 0.000 1.873 86 F HN 0.003 nan 8.300 nan 0.000 0.454 87 V N -0.058 119.680 119.914 -0.293 0.000 4.482 87 V HA -0.389 3.740 4.120 0.016 0.000 0.232 87 V C 1.409 177.245 176.094 -0.430 0.000 0.583 87 V CA 1.989 64.067 62.300 -0.371 0.000 0.816 87 V CB -2.994 28.644 31.823 -0.308 0.000 0.795 87 V HN 0.744 nan 8.190 nan 0.000 1.066 88 T N -0.484 113.864 114.554 -0.343 0.000 2.833 88 T HA 0.007 4.367 4.350 0.016 0.000 0.269 88 T C 0.978 175.591 174.700 -0.145 0.000 1.054 88 T CA 2.387 64.384 62.100 -0.171 0.000 1.135 88 T CB -0.372 68.531 68.868 0.058 0.000 0.869 88 T HN 2.794 nan 8.240 nan 0.000 0.466 89 S N 1.425 117.000 115.700 -0.208 0.000 3.025 89 S HA 0.020 4.500 4.470 0.016 0.000 0.857 89 S C -1.483 173.122 174.600 0.008 0.000 0.978 89 S CA 0.498 58.615 58.200 -0.137 0.000 1.339 89 S CB -1.142 61.972 63.200 -0.143 0.000 0.955 89 S HN 1.083 nan 8.310 nan 0.000 0.248 90 D N 2.886 123.348 120.400 0.104 0.000 2.602 90 D HA 0.501 5.150 4.640 0.016 0.000 0.215 90 D C -0.815 175.568 176.300 0.138 0.000 1.148 90 D CA -0.073 54.008 54.000 0.135 0.000 0.764 90 D CB 0.101 40.849 40.800 -0.088 0.000 2.364 90 D HN 1.229 nan 8.370 nan 0.000 0.484 91 H N 0.185 119.163 119.070 -0.152 0.000 4.662 91 H HA 0.263 4.829 4.556 0.016 0.000 0.650 91 H C -2.196 172.699 175.328 -0.723 0.000 1.906 91 H CA -0.163 55.688 56.048 -0.328 0.000 1.601 91 H CB -0.431 29.186 29.762 -0.241 0.000 3.660 91 H HN 0.472 nan 8.280 nan 0.000 0.511 92 Y N 2.547 122.456 120.300 -0.653 0.000 2.570 92 Y HA 0.475 5.035 4.550 0.016 0.000 0.345 92 Y C 0.056 175.726 175.900 -0.382 0.000 1.014 92 Y CA -0.790 56.937 58.100 -0.622 0.000 1.063 92 Y CB 2.162 40.045 38.460 -0.961 0.000 1.272 92 Y HN 0.578 nan 8.280 nan 0.000 0.477 93 H N 0.870 119.970 119.070 0.050 0.000 2.539 93 H HA 0.684 5.249 4.556 0.015 0.000 0.332 93 H C -0.983 174.405 175.328 0.099 0.000 1.031 93 H CA -1.022 55.051 56.048 0.042 0.000 1.206 93 H CB 1.389 31.148 29.762 -0.004 0.000 1.446 93 H HN 0.706 nan 8.280 nan 0.000 0.496 94 A N 5.480 128.430 122.820 0.218 0.000 2.258 94 A HA 0.487 4.816 4.320 0.016 0.000 0.316 94 A C -0.339 177.193 177.584 -0.086 0.000 1.279 94 A CA -0.556 51.485 52.037 0.007 0.000 0.876 94 A CB 0.018 18.982 19.000 -0.061 0.000 1.170 94 A HN 0.644 nan 8.150 nan 0.000 0.520 95 I N 1.297 121.786 120.570 -0.135 0.000 2.562 95 I HA 0.387 4.566 4.170 0.016 0.000 0.301 95 I C 0.098 176.224 176.117 0.015 0.000 1.003 95 I CA -0.790 60.473 61.300 -0.062 0.000 1.127 95 I CB 1.804 39.799 38.000 -0.008 0.000 1.304 95 I HN 0.598 nan 8.210 nan 0.000 0.446 96 C N 4.479 123.791 119.300 0.021 0.000 2.415 96 C HA 0.214 4.683 4.460 0.016 0.000 0.369 96 C C 1.515 176.550 174.990 0.075 0.000 1.279 96 C CA -0.173 58.868 59.018 0.038 0.000 1.886 96 C CB -0.195 27.553 27.740 0.014 0.000 2.468 96 C HN 0.966 nan 8.230 nan 0.000 0.553 97 E N 2.533 122.783 120.200 0.083 0.000 2.338 97 E HA -0.143 4.216 4.350 0.016 0.000 0.197 97 E C 1.480 178.107 176.600 0.045 0.000 1.007 97 E CA 1.293 57.738 56.400 0.074 0.000 0.849 97 E CB 0.170 29.902 29.700 0.053 0.000 0.774 97 E HN 0.832 nan 8.360 nan 0.000 0.506 98 N N -0.773 117.948 118.700 0.036 0.000 2.413 98 N HA -0.073 4.677 4.740 0.016 0.000 0.193 98 N C 1.777 177.303 175.510 0.026 0.000 1.043 98 N CA 1.287 54.352 53.050 0.025 0.000 0.910 98 N CB 0.025 38.523 38.487 0.018 0.000 1.111 98 N HN 0.266 nan 8.380 nan 0.000 0.452 99 C N -1.765 117.550 119.300 0.024 0.000 2.674 99 C HA 0.621 5.090 4.460 0.016 0.000 0.276 99 C C 1.608 176.613 174.990 0.025 0.000 1.300 99 C CA 0.335 59.366 59.018 0.023 0.000 1.732 99 C CB -0.385 27.366 27.740 0.018 0.000 2.076 99 C HN 0.555 nan 8.230 nan 0.000 0.548 100 G N 1.764 110.580 108.800 0.027 0.000 2.141 100 G HA2 -0.230 3.739 3.960 0.016 0.000 0.242 100 G HA3 -0.230 3.739 3.960 0.016 0.000 0.242 100 G C 0.056 174.951 174.900 -0.009 0.000 0.982 100 G CA 0.396 45.513 45.100 0.027 0.000 0.662 100 G HN 1.069 nan 8.290 nan 0.000 0.527 101 K N 0.005 120.394 120.400 -0.019 0.000 2.276 101 K HA 0.521 4.851 4.320 0.016 0.000 0.259 101 K C 0.333 176.864 176.600 -0.116 0.000 1.001 101 K CA -0.028 56.228 56.287 -0.052 0.000 0.927 101 K CB 0.671 33.156 32.500 -0.025 0.000 0.969 101 K HN 0.288 nan 8.250 nan 0.000 0.490 102 I N 1.906 122.351 120.570 -0.208 0.000 2.976 102 I HA 0.128 4.308 4.170 0.016 0.000 0.328 102 I C 0.400 176.342 176.117 -0.292 0.000 1.396 102 I CA -0.744 60.327 61.300 -0.382 0.000 0.869 102 I CB 1.080 38.563 38.000 -0.861 0.000 2.156 102 I HN 0.631 nan 8.210 nan 0.000 0.595 103 V N 1.470 121.321 119.914 -0.105 0.000 2.832 103 V HA -0.190 3.939 4.120 0.016 0.000 0.299 103 V C 0.974 177.107 176.094 0.064 0.000 1.201 103 V CA 1.277 63.575 62.300 -0.004 0.000 1.325 103 V CB 0.206 32.033 31.823 0.006 0.000 0.871 103 V HN 0.369 nan 8.190 nan 0.000 0.509 104 D N 3.109 123.563 120.400 0.090 0.000 2.128 104 D HA 0.169 4.818 4.640 0.016 0.000 0.213 104 D C 0.597 176.875 176.300 -0.036 0.000 0.983 104 D CA 1.692 55.690 54.000 -0.004 0.000 0.889 104 D CB -0.114 40.653 40.800 -0.055 0.000 1.018 104 D HN 1.474 nan 8.370 nan 0.000 0.448 105 F N -0.042 119.763 119.950 -0.242 0.000 2.061 105 F HA -0.225 4.312 4.527 0.017 0.000 0.436 105 F C -1.208 174.428 175.800 -0.273 0.000 1.197 105 F CA -0.176 57.706 58.000 -0.196 0.000 1.403 105 F CB -0.894 38.084 39.000 -0.038 0.000 2.252 105 F HN 0.225 nan 8.300 nan 0.000 0.726 106 H N 4.416 123.503 119.070 0.028 0.000 2.622 106 H HA 0.538 5.103 4.556 0.015 0.000 0.363 106 H C -1.558 173.931 175.328 0.267 0.000 1.151 106 H CA -0.427 55.635 56.048 0.022 0.000 1.184 106 H CB 1.843 31.635 29.762 0.050 0.000 1.643 106 H HN 0.729 nan 8.280 nan 0.000 0.531 107 Y N 3.133 123.634 120.300 0.335 0.000 2.317 107 Y HA 0.242 4.801 4.550 0.015 0.000 0.329 107 Y C -2.911 173.142 175.900 0.256 0.000 1.101 107 Y CA -1.589 56.662 58.100 0.253 0.000 1.228 107 Y CB 1.529 40.080 38.460 0.151 0.000 1.123 107 Y HN 0.423 nan 8.280 nan 0.000 0.457 108 P HA 0.691 nan 4.420 nan 0.000 0.299 108 P C -0.762 176.344 177.300 -0.324 0.000 1.323 108 P CA -0.403 62.643 63.100 -0.091 0.000 0.896 108 P CB 2.468 34.142 31.700 -0.044 0.000 1.081 109 G N 1.557 110.270 108.800 -0.146 0.000 2.667 109 G HA2 0.584 4.553 3.960 0.016 0.000 0.298 109 G HA3 0.584 4.553 3.960 0.016 0.000 0.298 109 G C -0.581 174.367 174.900 0.080 0.000 1.377 109 G CA -0.604 44.514 45.100 0.030 0.000 0.964 109 G HN 0.654 nan 8.290 nan 0.000 0.493 110 L N -0.148 121.130 121.223 0.092 0.000 1.768 110 L HA -0.081 4.268 4.340 0.016 0.000 0.498 110 L C -1.271 175.599 176.870 0.001 0.000 0.740 110 L CA 1.864 56.746 54.840 0.070 0.000 2.892 110 L CB -1.132 41.033 42.059 0.177 0.000 0.909 110 L HN 0.912 nan 8.230 nan 0.000 0.679 111 D N 0.535 120.953 120.400 0.031 0.000 2.878 111 D HA 0.457 5.106 4.640 0.016 0.000 0.211 111 D C -0.109 176.203 176.300 0.021 0.000 1.271 111 D CA 0.063 54.079 54.000 0.026 0.000 0.845 111 D CB 1.411 42.246 40.800 0.059 0.000 1.679 111 D HN 0.447 nan 8.370 nan 0.000 0.536 112 E N -0.763 119.444 120.200 0.011 0.000 7.265 112 E HA -0.269 4.090 4.350 0.016 0.000 0.164 112 E C -0.699 175.907 176.600 0.010 0.000 1.481 112 E CA 0.206 56.608 56.400 0.003 0.000 2.570 112 E CB -0.987 28.709 29.700 -0.007 0.000 1.722 112 E HN 0.501 nan 8.360 nan 0.000 0.432 113 V N 2.231 122.146 119.914 0.002 0.000 2.506 113 V HA -0.114 4.015 4.120 0.016 0.000 0.296 113 V C 1.903 177.993 176.094 -0.006 0.000 1.004 113 V CA 0.809 63.115 62.300 0.011 0.000 1.150 113 V CB -0.270 31.551 31.823 -0.004 0.000 0.911 113 V HN 0.677 nan 8.190 nan 0.000 0.476 114 E N 3.994 124.229 120.200 0.059 0.000 2.170 114 E HA -0.376 3.984 4.350 0.016 0.000 0.229 114 E C 1.831 178.475 176.600 0.074 0.000 1.074 114 E CA 2.368 58.826 56.400 0.096 0.000 0.930 114 E CB -0.307 29.471 29.700 0.130 0.000 0.806 114 E HN 0.891 nan 8.360 nan 0.000 0.478 115 Q N 0.294 120.131 119.800 0.061 0.000 2.061 115 Q HA -0.152 4.198 4.340 0.016 0.000 0.204 115 Q C 2.437 178.475 176.000 0.064 0.000 0.984 115 Q CA 1.562 57.401 55.803 0.060 0.000 0.846 115 Q CB -0.299 28.463 28.738 0.041 0.000 0.902 115 Q HN 0.220 nan 8.270 nan 0.000 0.421 116 L N 0.590 121.837 121.223 0.039 0.000 1.994 116 L HA -0.147 4.202 4.340 0.016 0.000 0.208 116 L C 2.185 179.098 176.870 0.071 0.000 1.071 116 L CA 2.225 57.088 54.840 0.039 0.000 0.745 116 L CB -0.908 41.154 42.059 0.005 0.000 0.892 116 L HN 0.155 nan 8.230 nan 0.000 0.431 117 A N -0.197 122.644 122.820 0.036 0.000 1.883 117 A HA -0.177 4.152 4.320 0.016 0.000 0.217 117 A C 2.497 180.090 177.584 0.016 0.000 1.186 117 A CA 2.177 54.216 52.037 0.002 0.000 0.624 117 A CB -1.428 17.563 19.000 -0.015 0.000 0.822 117 A HN 0.653 nan 8.150 nan 0.000 0.444 118 A N -1.192 121.673 122.820 0.074 0.000 1.971 118 A HA -0.316 4.014 4.320 0.016 0.000 0.222 118 A C 2.148 179.789 177.584 0.094 0.000 1.182 118 A CA 2.149 54.252 52.037 0.109 0.000 0.649 118 A CB -0.960 18.110 19.000 0.117 0.000 0.818 118 A HN 0.814 nan 8.150 nan 0.000 0.458 119 H N -0.120 118.956 119.070 0.011 0.000 2.317 119 H HA -0.050 4.516 4.556 0.016 0.000 0.304 119 H C 2.072 177.388 175.328 -0.019 0.000 1.067 119 H CA 2.297 58.347 56.048 0.003 0.000 1.352 119 H CB -0.154 29.608 29.762 0.000 0.000 1.398 119 H HN 0.421 nan 8.280 nan 0.000 0.510 120 V N 0.261 120.195 119.914 0.032 0.000 3.217 120 V HA 0.002 4.132 4.120 0.016 0.000 0.264 120 V C 1.868 177.876 176.094 -0.144 0.000 1.135 120 V CA 1.716 63.994 62.300 -0.038 0.000 1.142 120 V CB -0.548 31.290 31.823 0.025 0.000 0.754 120 V HN 0.601 nan 8.190 nan 0.000 0.484 121 T N -4.253 110.183 114.554 -0.197 0.000 2.958 121 T HA 0.400 4.760 4.350 0.016 0.000 0.256 121 T C 1.509 176.099 174.700 -0.185 0.000 0.983 121 T CA 0.675 62.556 62.100 -0.365 0.000 0.924 121 T CB 0.211 68.597 68.868 -0.803 0.000 1.136 121 T HN 1.678 nan 8.240 nan 0.000 0.506 122 G N 1.809 110.590 108.800 -0.033 0.000 2.351 122 G HA2 -0.147 3.822 3.960 0.016 0.000 0.297 122 G HA3 -0.147 3.822 3.960 0.016 0.000 0.297 122 G C -0.486 174.651 174.900 0.395 0.000 1.054 122 G CA -0.277 44.891 45.100 0.115 0.000 1.123 122 G HN 0.461 nan 8.290 nan 0.000 0.512 123 F N -0.518 119.430 119.950 -0.003 0.000 2.529 123 F HA 0.553 5.092 4.527 0.020 0.000 0.320 123 F C 0.508 176.319 175.800 0.018 0.000 1.118 123 F CA -2.235 55.770 58.000 0.009 0.000 0.915 123 F CB 1.992 40.999 39.000 0.011 0.000 1.161 123 F HN -0.012 nan 8.300 nan 0.000 0.445 124 K N 2.750 123.209 120.400 0.100 0.000 2.166 124 K HA 0.300 4.629 4.320 0.016 0.000 0.273 124 K C -0.582 176.070 176.600 0.086 0.000 1.095 124 K CA -0.053 56.274 56.287 0.067 0.000 0.985 124 K CB -0.029 32.478 32.500 0.013 0.000 1.172 124 K HN 0.291 nan 8.250 nan 0.000 0.401 125 V N 2.937 122.926 119.914 0.125 0.000 2.421 125 V HA -0.068 4.062 4.120 0.016 0.000 0.271 125 V C 1.566 177.730 176.094 0.116 0.000 1.031 125 V CA 0.310 62.690 62.300 0.133 0.000 1.032 125 V CB 0.772 32.678 31.823 0.138 0.000 1.009 125 V HN 0.889 nan 8.190 nan 0.000 0.477 126 S N 4.597 120.375 115.700 0.129 0.000 2.335 126 S HA -0.043 4.437 4.470 0.016 0.000 0.217 126 S C 0.704 175.453 174.600 0.248 0.000 1.032 126 S CA 1.332 59.637 58.200 0.175 0.000 0.985 126 S CB -0.014 63.325 63.200 0.231 0.000 0.896 126 S HN 1.013 nan 8.310 nan 0.000 0.445 127 H N -0.826 118.274 119.070 0.050 0.000 2.863 127 H HA 0.372 4.938 4.556 0.016 0.000 0.274 127 H C -1.171 174.208 175.328 0.084 0.000 1.457 127 H CA -0.480 55.580 56.048 0.021 0.000 1.151 127 H CB 0.086 29.809 29.762 -0.065 0.000 1.844 127 H HN 0.595 nan 8.280 nan 0.000 0.562 128 H N 0.148 119.167 119.070 -0.085 0.000 2.865 128 H HA 0.658 5.225 4.556 0.018 0.000 0.372 128 H C -1.024 174.309 175.328 0.009 0.000 1.173 128 H CA -1.038 54.943 56.048 -0.111 0.000 1.147 128 H CB 2.709 32.484 29.762 0.023 0.000 1.805 128 H HN 0.485 nan 8.280 nan 0.000 0.553 129 R N 1.849 122.432 120.500 0.138 0.000 2.534 129 R HA 0.423 4.773 4.340 0.016 0.000 0.301 129 R C -1.627 174.809 176.300 0.225 0.000 0.961 129 R CA -1.031 55.165 56.100 0.159 0.000 0.871 129 R CB 1.645 31.997 30.300 0.086 0.000 1.170 129 R HN 0.664 nan 8.270 nan 0.000 0.446 130 L N 1.699 123.090 121.223 0.281 0.000 2.439 130 L HA 0.555 4.904 4.340 0.016 0.000 0.270 130 L C -0.895 176.046 176.870 0.120 0.000 0.972 130 L CA -0.063 54.881 54.840 0.173 0.000 0.836 130 L CB 1.747 43.855 42.059 0.083 0.000 1.255 130 L HN 0.780 nan 8.230 nan 0.000 0.404 131 E N 4.435 124.638 120.200 0.005 0.000 2.238 131 E HA 0.753 5.113 4.350 0.016 0.000 0.267 131 E C -1.491 174.900 176.600 -0.349 0.000 0.887 131 E CA -0.463 55.835 56.400 -0.170 0.000 0.769 131 E CB 2.200 31.729 29.700 -0.284 0.000 1.187 131 E HN 0.597 nan 8.360 nan 0.000 0.416 132 I N 1.715 122.058 120.570 -0.378 0.000 2.404 132 I HA 0.479 4.659 4.170 0.016 0.000 0.293 132 I C -1.023 174.797 176.117 -0.495 0.000 0.992 132 I CA -0.635 60.474 61.300 -0.318 0.000 1.149 132 I CB 1.316 39.212 38.000 -0.173 0.000 1.315 132 I HN 0.633 nan 8.210 nan 0.000 0.446 133 Y N 3.941 124.227 120.300 -0.024 0.000 2.446 133 Y HA 0.864 5.423 4.550 0.014 0.000 0.338 133 Y C 0.741 176.617 175.900 -0.040 0.000 1.055 133 Y CA -0.516 57.570 58.100 -0.023 0.000 1.101 133 Y CB 2.027 40.478 38.460 -0.015 0.000 1.221 133 Y HN 0.664 nan 8.280 nan 0.000 0.460 134 G N 0.205 109.071 108.800 0.110 0.000 2.510 134 G HA2 0.559 4.529 3.960 0.016 0.000 0.277 134 G HA3 0.559 4.529 3.960 0.016 0.000 0.277 134 G C -1.992 172.928 174.900 0.034 0.000 1.223 134 G CA -0.667 44.457 45.100 0.041 0.000 0.887 134 G HN 0.456 nan 8.290 nan 0.000 0.485 135 V N -0.407 119.511 119.914 0.006 0.000 2.962 135 V HA 0.459 4.589 4.120 0.016 0.000 0.313 135 V C 0.649 176.738 176.094 -0.008 0.000 1.099 135 V CA -0.860 61.443 62.300 0.005 0.000 0.971 135 V CB 1.278 33.103 31.823 0.004 0.000 1.028 135 V HN 1.104 nan 8.190 nan 0.000 0.430 136 C N 1.187 120.483 119.300 -0.006 0.000 2.883 136 C HA 0.043 4.513 4.460 0.016 0.000 0.347 136 C C 2.039 177.023 174.990 -0.011 0.000 1.361 136 C CA 0.553 59.565 59.018 -0.010 0.000 2.102 136 C CB -0.746 26.992 27.740 -0.004 0.000 2.496 136 C HN 1.113 nan 8.230 nan 0.000 0.758 137 Q N -0.246 119.547 119.800 -0.011 0.000 2.023 137 Q HA -0.353 3.997 4.340 0.016 0.000 0.149 137 Q C 1.071 177.070 176.000 -0.002 0.000 0.999 137 Q CA 1.983 57.783 55.803 -0.006 0.000 1.456 137 Q CB -0.714 28.020 28.738 -0.006 0.000 1.540 137 Q HN 0.925 nan 8.270 nan 0.000 0.847 138 E N -2.146 118.053 120.200 -0.001 0.000 4.253 138 E HA -0.181 4.179 4.350 0.016 0.000 0.360 138 E C -1.006 175.596 176.600 0.003 0.000 0.664 138 E CA 0.712 57.112 56.400 0.000 0.000 1.432 138 E CB -1.403 28.296 29.700 -0.001 0.000 1.769 138 E HN 0.510 nan 8.360 nan 0.000 0.386 139 C N 0.000 119.303 119.300 0.005 0.000 2.653 139 C HA 0.000 4.469 4.460 0.016 0.000 0.325 139 C CA 0.000 59.021 59.018 0.005 0.000 1.963 139 C CB 0.000 27.745 27.740 0.009 0.000 2.134 139 C HN 0.000 nan 8.230 nan 0.000 0.568