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_A 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 54.399 54.840 -0.734 0.000 0.813 4 L CB 0.000 41.334 42.059 -1.208 0.000 0.961 5 T N 0.349 114.810 114.554 -0.154 0.000 2.833 5 T HA -0.181 4.287 4.350 0.197 0.000 0.269 5 T C 1.473 176.164 174.700 -0.016 0.000 1.054 5 T CA 2.490 64.585 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 -0.109 0.000 2.015 6 E HA -0.082 4.386 4.350 0.197 0.000 0.191 6 E C 2.226 178.910 176.600 0.139 0.000 0.991 6 E CA 1.315 57.705 56.400 -0.016 0.000 0.802 6 E CB -0.490 29.119 29.700 -0.152 0.000 0.759 6 E HN 0.242 nan 8.360 nan 0.000 0.447 7 V N 1.544 121.515 119.914 0.096 0.000 2.277 7 V HA -0.387 3.851 4.120 0.197 0.000 0.255 7 V C 2.478 178.750 176.094 0.296 0.000 1.074 7 V CA 2.527 64.996 62.300 0.282 0.000 1.058 7 V CB -0.738 31.259 31.823 0.289 0.000 0.656 7 V HN 0.467 nan 8.190 nan 0.000 0.449 8 E N -0.275 120.069 120.200 0.240 0.000 2.049 8 E HA -0.317 4.151 4.350 0.197 0.000 0.198 8 E C 2.303 178.977 176.600 0.123 0.000 1.007 8 E CA 2.237 58.753 56.400 0.193 0.000 0.809 8 E CB -0.321 29.478 29.700 0.166 0.000 0.749 8 E HN 0.722 nan 8.360 nan 0.000 0.450 9 T N -1.517 113.078 114.554 0.069 0.000 2.915 9 T HA -0.164 4.305 4.350 0.197 0.000 0.269 9 T C 1.642 176.315 174.700 -0.044 0.000 1.071 9 T CA 1.204 63.289 62.100 -0.026 0.000 1.132 9 T CB -0.397 68.408 68.868 -0.104 0.000 0.878 9 T HN 0.263 nan 8.240 nan 0.000 0.479 10 Y N 1.097 121.451 120.300 0.089 0.000 2.220 10 Y HA 0.075 4.744 4.550 0.199 0.000 0.291 10 Y C 2.798 178.746 175.900 0.079 0.000 1.129 10 Y CA 0.800 58.954 58.100 0.090 0.000 1.161 10 Y CB -0.631 37.901 38.460 0.120 0.000 0.997 10 Y HN 0.078 nan 8.280 nan 0.000 0.522 11 V N 0.136 120.197 119.914 0.245 0.000 2.295 11 V HA -0.309 3.929 4.120 0.197 0.000 0.246 11 V C 2.251 178.405 176.094 0.099 0.000 1.049 11 V CA 1.765 64.156 62.300 0.152 0.000 1.024 11 V CB -0.850 31.050 31.823 0.128 0.000 0.648 11 V HN 0.374 nan 8.190 nan 0.000 0.447 12 L N 0.977 122.248 121.223 0.080 0.000 2.201 12 L HA -0.117 4.342 4.340 0.197 0.000 0.212 12 L C 2.645 179.545 176.870 0.050 0.000 1.105 12 L CA 1.554 56.427 54.840 0.054 0.000 0.775 12 L CB -0.771 41.309 42.059 0.035 0.000 0.913 12 L HN 0.561 nan 8.230 nan 0.000 0.440 13 S N 0.760 116.493 115.700 0.056 0.000 2.447 13 S HA -0.137 4.452 4.470 0.197 0.000 0.233 13 S C 1.705 176.340 174.600 0.058 0.000 1.006 13 S CA 0.932 59.161 58.200 0.048 0.000 0.957 13 S CB -0.620 62.609 63.200 0.049 0.000 0.773 13 S HN 0.649 nan 8.310 nan 0.000 0.507 14 I N -1.694 118.917 120.570 0.068 0.000 3.875 14 I HA 0.470 4.758 4.170 0.197 0.000 0.329 14 I C -0.207 175.937 176.117 0.044 0.000 1.295 14 I CA -0.497 60.836 61.300 0.055 0.000 1.129 14 I CB -0.139 37.895 38.000 0.057 0.000 1.008 14 I HN 0.095 nan 8.210 nan 0.000 0.413 15 I N 3.570 124.167 120.570 0.046 0.000 2.342 15 I HA 0.388 4.676 4.170 0.197 0.000 0.291 15 I C -2.149 173.989 176.117 0.035 0.000 1.010 15 I CA -1.939 59.386 61.300 0.043 0.000 1.308 15 I CB 0.676 38.708 38.000 0.054 0.000 1.400 15 I HN -0.108 nan 8.210 nan 0.000 0.488 16 P HA 0.071 nan 4.420 nan 0.000 0.270 16 P C -0.362 176.953 177.300 0.025 0.000 1.223 16 P CA -0.120 62.994 63.100 0.023 0.000 0.785 16 P CB 0.501 32.211 31.700 0.016 0.000 0.923 17 S N 0.291 116.004 115.700 0.021 0.000 2.573 17 S HA 0.512 5.101 4.470 0.197 0.000 0.277 17 S C 0.541 175.154 174.600 0.023 0.000 1.346 17 S CA 1.024 59.237 58.200 0.022 0.000 1.034 17 S CB -0.177 63.033 63.200 0.017 0.000 0.879 17 S HN 0.876 nan 8.310 nan 0.000 0.528 18 G N 2.180 110.995 108.800 0.026 0.000 2.361 18 G HA2 0.149 4.228 3.960 0.197 0.000 0.331 18 G HA3 0.149 4.228 3.960 0.197 0.000 0.331 18 G C -2.913 172.009 174.900 0.037 0.000 1.324 18 G CA -0.867 44.249 45.100 0.027 0.000 0.984 18 G HN 0.419 nan 8.290 nan 0.000 0.586 19 P HA 0.073 nan 4.420 nan 0.000 0.225 19 P C 2.121 179.470 177.300 0.082 0.000 1.148 19 P CA 0.360 63.492 63.100 0.053 0.000 0.779 19 P CB 0.205 31.934 31.700 0.049 0.000 0.780 20 L N -0.455 120.819 121.223 0.084 0.000 2.046 20 L HA -0.201 4.257 4.340 0.197 0.000 0.208 20 L C 2.441 179.395 176.870 0.140 0.000 1.077 20 L CA 1.675 56.589 54.840 0.123 0.000 0.747 20 L CB -0.375 41.728 42.059 0.073 0.000 0.896 20 L HN -0.078 nan 8.230 nan 0.000 0.432 21 K N -0.094 120.362 120.400 0.093 0.000 2.044 21 K HA -0.225 4.213 4.320 0.197 0.000 0.210 21 K C 1.959 178.608 176.600 0.081 0.000 1.049 21 K CA 1.728 58.064 56.287 0.082 0.000 0.927 21 K CB -0.190 32.342 32.500 0.053 0.000 0.713 21 K HN 0.363 nan 8.250 nan 0.000 0.443 22 A N 0.836 123.697 122.820 0.069 0.000 1.898 22 A HA -0.187 4.252 4.320 0.197 0.000 0.216 22 A C 1.894 179.512 177.584 0.056 0.000 1.181 22 A CA 1.795 53.861 52.037 0.049 0.000 0.620 22 A CB -0.556 18.466 19.000 0.037 0.000 0.819 22 A HN 0.497 nan 8.150 nan 0.000 0.442 23 E N -0.305 119.957 120.200 0.103 0.000 2.085 23 E HA -0.199 4.270 4.350 0.197 0.000 0.194 23 E C 1.855 178.514 176.600 0.098 0.000 0.994 23 E CA 1.424 57.891 56.400 0.111 0.000 0.801 23 E CB -0.332 29.546 29.700 0.297 0.000 0.743 23 E HN 0.712 nan 8.360 nan 0.000 0.453 24 I N 0.966 121.665 120.570 0.215 0.000 2.233 24 I HA -0.232 4.057 4.170 0.197 0.000 0.243 24 I C 2.561 178.741 176.117 0.104 0.000 1.093 24 I CA 0.840 62.286 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 0.055 122.903 122.820 0.046 0.000 1.883 25 A HA -0.323 4.115 4.320 0.197 0.000 0.217 25 A C 2.283 179.827 177.584 -0.067 0.000 1.186 25 A CA 2.050 54.074 52.037 -0.022 0.000 0.624 25 A CB -0.818 18.176 19.000 -0.010 0.000 0.822 25 A HN 0.476 nan 8.150 nan 0.000 0.444 26 Q N -0.795 118.975 119.800 -0.050 0.000 2.061 26 Q HA -0.218 4.241 4.340 0.197 0.000 0.204 26 Q C 2.359 178.288 176.000 -0.119 0.000 0.984 26 Q CA 2.000 57.753 55.803 -0.082 0.000 0.846 26 Q CB -0.083 28.608 28.738 -0.079 0.000 0.902 26 Q HN 0.679 nan 8.270 nan 0.000 0.421 27 R N -0.393 120.034 120.500 -0.121 0.000 2.090 27 R HA -0.050 4.409 4.340 0.197 0.000 0.228 27 R C 2.345 178.629 176.300 -0.026 0.000 1.110 27 R CA 0.927 56.939 56.100 -0.148 0.000 0.973 27 R CB -0.146 29.979 30.300 -0.292 0.000 0.869 27 R HN 0.276 nan 8.270 nan 0.000 0.440 28 L N 0.632 121.861 121.223 0.009 0.000 2.046 28 L HA -0.196 4.262 4.340 0.197 0.000 0.208 28 L C 2.094 178.511 176.870 -0.756 0.000 1.077 28 L CA 1.528 56.218 54.840 -0.250 0.000 0.747 28 L CB -0.312 41.471 42.059 -0.461 0.000 0.896 28 L HN 0.235 nan 8.230 nan 0.000 0.432 29 E N -0.339 119.557 120.200 -0.508 0.000 2.072 29 E HA -0.178 4.291 4.350 0.197 0.000 0.191 29 E C 2.308 178.852 176.600 -0.093 0.000 0.985 29 E CA 1.494 57.689 56.400 -0.342 0.000 0.801 29 E CB -0.064 29.538 29.700 -0.162 0.000 0.750 29 E HN 0.514 nan 8.360 nan 0.000 0.452 30 S N 0.371 116.021 115.700 -0.084 0.000 2.406 30 S HA -0.078 4.510 4.470 0.197 0.000 0.228 30 S C 2.184 176.796 174.600 0.019 0.000 1.020 30 S CA 0.651 58.833 58.200 -0.030 0.000 0.965 30 S CB -0.333 62.827 63.200 -0.068 0.000 0.798 30 S HN 0.025 nan 8.310 nan 0.000 0.488 31 V N 1.438 121.372 119.914 0.032 0.000 2.244 31 V HA -0.099 4.139 4.120 0.197 0.000 0.244 31 V C 2.337 178.594 176.094 0.272 0.000 1.042 31 V CA 1.800 64.177 62.300 0.128 0.000 1.006 31 V CB -1.132 30.804 31.823 0.188 0.000 0.641 31 V HN 0.358 nan 8.190 nan 0.000 0.446 32 F N 1.158 121.163 119.950 0.093 0.000 2.053 32 F HA -0.344 4.288 4.527 0.175 0.000 0.295 32 F C 2.413 178.234 175.800 0.034 0.000 1.102 32 F CA 1.783 59.823 58.000 0.068 0.000 1.225 32 F CB -1.578 37.450 39.000 0.047 0.000 0.961 32 F HN 0.194 nan 8.300 nan 0.000 0.495 33 A N -0.708 122.262 122.820 0.251 0.000 2.239 33 A HA 0.338 4.777 4.320 0.197 0.000 0.209 33 A C 1.955 179.588 177.584 0.081 0.000 1.171 33 A CA 0.990 53.103 52.037 0.127 0.000 0.768 33 A CB -1.301 17.753 19.000 0.089 0.000 0.790 33 A HN 0.929 nan 8.150 nan 0.000 0.478 34 G N -0.638 108.217 108.800 0.091 0.000 2.179 34 G HA2 -0.309 3.769 3.960 0.197 0.000 0.257 34 G HA3 -0.309 3.769 3.960 0.197 0.000 0.257 34 G C 0.908 175.827 174.900 0.032 0.000 1.010 34 G CA 0.930 46.064 45.100 0.057 0.000 0.736 34 G HN 0.542 nan 8.290 nan 0.000 0.513 35 K N -0.748 119.668 120.400 0.026 0.000 2.128 35 K HA 0.018 4.457 4.320 0.197 0.000 0.202 35 K C 0.863 177.455 176.600 -0.014 0.000 1.050 35 K CA 0.416 56.705 56.287 0.003 0.000 0.966 35 K CB 0.056 32.554 32.500 -0.004 0.000 0.759 35 K HN 0.284 nan 8.250 nan 0.000 0.454 36 N N 0.940 119.628 118.700 -0.021 0.000 2.426 36 N HA -0.001 4.858 4.740 0.197 0.000 0.257 36 N C -0.191 175.302 175.510 -0.028 0.000 1.002 36 N CA 0.314 53.337 53.050 -0.046 0.000 0.942 36 N CB 1.602 40.035 38.487 -0.091 0.000 1.112 36 N HN -0.076 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 4.577 4.350 0.197 0.000 0.260 37 T C -0.203 174.488 174.700 -0.016 0.000 1.019 37 T CA -0.176 61.918 62.100 -0.009 0.000 0.921 37 T CB -0.105 68.761 68.868 -0.002 0.000 1.053 37 T HN 0.315 nan 8.240 nan 0.000 0.533 38 D N 2.219 122.597 120.400 -0.036 0.000 2.563 38 D HA 0.130 4.889 4.640 0.197 0.000 0.222 38 D C 1.258 177.534 176.300 -0.040 0.000 1.145 38 D CA -0.388 53.592 54.000 -0.033 0.000 1.001 38 D CB 0.391 41.167 40.800 -0.040 0.000 1.049 38 D HN 0.243 nan 8.370 nan 0.000 0.515 39 L N 2.842 124.055 121.223 -0.017 0.000 2.079 39 L HA -0.132 4.327 4.340 0.197 0.000 0.210 39 L C 1.780 178.661 176.870 0.018 0.000 1.081 39 L CA 1.829 56.666 54.840 -0.005 0.000 0.752 39 L CB -0.115 41.964 42.059 0.032 0.000 0.896 39 L HN 0.227 nan 8.230 nan 0.000 0.433 40 E N 0.009 120.225 120.200 0.027 0.000 2.028 40 E HA -0.146 4.323 4.350 0.197 0.000 0.191 40 E C 2.241 178.869 176.600 0.046 0.000 0.988 40 E CA 1.396 57.825 56.400 0.048 0.000 0.799 40 E CB -0.564 29.160 29.700 0.039 0.000 0.755 40 E HN 0.597 nan 8.360 nan 0.000 0.447 41 A N 1.114 123.945 122.820 0.019 0.000 1.948 41 A HA -0.198 4.241 4.320 0.197 0.000 0.220 41 A C 2.258 179.866 177.584 0.041 0.000 1.177 41 A CA 1.496 53.546 52.037 0.022 0.000 0.636 41 A CB -0.614 18.378 19.000 -0.014 0.000 0.815 41 A HN 0.260 nan 8.150 nan 0.000 0.449 42 L N -1.064 120.148 121.223 -0.019 0.000 2.027 42 L HA -0.112 4.346 4.340 0.197 0.000 0.206 42 L C 2.441 179.369 176.870 0.095 0.000 1.074 42 L CA 1.933 56.733 54.840 -0.067 0.000 0.745 42 L CB -0.475 41.415 42.059 -0.282 0.000 0.898 42 L HN 0.298 nan 8.230 nan 0.000 0.433 43 M N -0.615 119.058 119.600 0.122 0.000 2.117 43 M HA -0.163 4.436 4.480 0.197 0.000 0.262 43 M C 2.131 178.540 176.300 0.182 0.000 1.065 43 M CA 1.456 56.911 55.300 0.259 0.000 1.114 43 M CB -1.140 31.637 32.600 0.295 0.000 1.361 43 M HN 0.292 nan 8.290 nan 0.000 0.408 44 E N -1.224 119.044 120.200 0.113 0.000 2.077 44 E HA -0.227 4.241 4.350 0.197 0.000 0.193 44 E C 1.756 178.376 176.600 0.033 0.000 0.989 44 E CA 1.112 57.530 56.400 0.030 0.000 0.800 44 E CB -0.636 29.091 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 -0.221 4.550 4.660 0.185 0.000 0.316 45 W C 2.223 178.715 176.519 -0.044 0.000 1.215 45 W CA 1.662 58.975 57.345 -0.054 0.000 1.278 45 W CB -0.542 28.884 29.460 -0.056 0.000 1.154 45 W HN 0.127 nan 8.180 nan 0.000 0.486 46 L N 2.065 123.389 121.223 0.168 0.000 2.012 46 L HA -0.210 4.249 4.340 0.197 0.000 0.210 46 L C 2.572 179.309 176.870 -0.223 0.000 1.073 46 L CA 2.818 57.666 54.840 0.013 0.000 0.748 46 L CB -1.323 40.984 42.059 0.412 0.000 0.891 46 L HN 0.151 nan 8.230 nan 0.000 0.431 47 K N -1.092 119.063 120.400 -0.409 0.000 2.160 47 K HA -0.179 4.259 4.320 0.197 0.000 0.206 47 K C 1.400 177.711 176.600 -0.481 0.000 1.047 47 K CA 1.848 57.619 56.287 -0.860 0.000 0.930 47 K CB -0.278 31.528 32.500 -1.156 0.000 0.720 47 K HN 0.624 nan 8.250 nan 0.000 0.450 48 T N -1.016 113.317 114.554 -0.370 0.000 3.163 48 T HA 0.236 4.704 4.350 0.197 0.000 0.252 48 T C 0.204 174.710 174.700 -0.323 0.000 1.056 48 T CA -0.649 61.276 62.100 -0.293 0.000 0.947 48 T CB 0.033 68.766 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 0.409 4.868 4.340 0.197 0.000 0.287 49 R C -2.236 173.929 176.300 -0.226 0.000 1.077 49 R CA -2.498 53.364 56.100 -0.397 0.000 1.034 49 R CB 0.204 30.205 30.300 -0.498 0.000 0.993 49 R HN 0.336 nan 8.270 nan 0.000 0.459 50 P HA 0.283 nan 4.420 nan 0.000 0.293 50 P C 0.768 178.019 177.300 -0.082 0.000 1.304 50 P CA -0.441 62.594 63.100 -0.107 0.000 0.767 50 P CB 0.978 32.627 31.700 -0.085 0.000 1.247 51 I N -4.638 115.901 120.570 -0.052 0.000 4.407 51 I HA -0.329 3.960 4.170 0.197 0.000 0.066 51 I C 0.574 176.677 176.117 -0.024 0.000 0.591 51 I CA 1.006 62.287 61.300 -0.032 0.000 1.050 51 I CB -1.620 36.365 38.000 -0.025 0.000 0.939 51 I HN 0.250 nan 8.210 nan 0.000 0.169 52 L N 3.413 124.618 121.223 -0.030 0.000 2.513 52 L HA 0.121 4.580 4.340 0.197 0.000 0.272 52 L C 1.151 178.017 176.870 -0.006 0.000 1.187 52 L CA 0.332 55.165 54.840 -0.012 0.000 0.895 52 L CB 0.412 42.465 42.059 -0.010 0.000 1.147 52 L HN 0.439 nan 8.230 nan 0.000 0.483 53 S N 3.188 118.890 115.700 0.003 0.000 2.573 53 S HA 0.151 4.739 4.470 0.197 0.000 0.277 53 S C -1.695 172.913 174.600 0.015 0.000 1.346 53 S CA -1.086 57.117 58.200 0.005 0.000 1.034 53 S CB 0.955 64.157 63.200 0.004 0.000 0.879 53 S HN 0.432 nan 8.310 nan 0.000 0.528 54 P HA -0.118 nan 4.420 nan 0.000 0.216 54 P C 1.697 179.012 177.300 0.026 0.000 1.153 54 P CA 0.741 63.863 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 -0.971 120.253 121.223 0.003 0.000 2.042 55 L HA -0.179 4.279 4.340 0.197 0.000 0.210 55 L C 1.891 178.753 176.870 -0.014 0.000 1.076 55 L CA 2.114 56.942 54.840 -0.019 0.000 0.749 55 L CB -0.984 41.061 42.059 -0.023 0.000 0.893 55 L HN 0.069 nan 8.230 nan 0.000 0.432 56 T N -0.650 113.908 114.554 0.006 0.000 2.821 56 T HA -0.186 4.283 4.350 0.197 0.000 0.267 56 T C 1.849 176.571 174.700 0.036 0.000 1.046 56 T CA 1.123 63.232 62.100 0.016 0.000 1.139 56 T CB -0.045 68.837 68.868 0.022 0.000 0.871 56 T HN 0.299 nan 8.240 nan 0.000 0.454 57 K N 0.585 121.024 120.400 0.064 0.000 2.063 57 K HA -0.060 4.379 4.320 0.197 0.000 0.208 57 K C 2.631 179.297 176.600 0.111 0.000 1.048 57 K CA 1.299 57.669 56.287 0.137 0.000 0.928 57 K CB -0.483 32.140 32.500 0.205 0.000 0.713 57 K HN 0.390 nan 8.250 nan 0.000 0.442 58 G N 1.221 110.030 108.800 0.014 0.000 2.408 58 G HA2 -0.211 3.867 3.960 0.197 0.000 0.217 58 G HA3 -0.211 3.867 3.960 0.197 0.000 0.217 58 G C 1.493 176.324 174.900 -0.115 0.000 1.150 58 G CA 0.555 45.582 45.100 -0.122 0.000 0.776 58 G HN 0.141 nan 8.290 nan 0.000 0.542 59 I N 0.124 120.656 120.570 -0.063 0.000 2.252 59 I HA -0.092 4.196 4.170 0.197 0.000 0.245 59 I C 2.686 178.808 176.117 0.007 0.000 1.102 59 I CA 0.596 61.872 61.300 -0.040 0.000 1.385 59 I CB -0.145 37.833 38.000 -0.036 0.000 1.064 59 I HN 0.117 nan 8.210 nan 0.000 0.414 60 L N 0.288 121.503 121.223 -0.013 0.000 2.046 60 L HA -0.135 4.324 4.340 0.197 0.000 0.208 60 L C 2.664 179.494 176.870 -0.067 0.000 1.077 60 L CA 1.608 56.379 54.840 -0.115 0.000 0.747 60 L CB -1.040 41.002 42.059 -0.029 0.000 0.896 60 L HN 0.311 nan 8.230 nan 0.000 0.432 61 G N -0.609 108.253 108.800 0.104 0.000 2.440 61 G HA2 -0.341 3.737 3.960 0.197 0.000 0.218 61 G HA3 -0.341 3.737 3.960 0.197 0.000 0.218 61 G C 1.514 176.462 174.900 0.081 0.000 1.154 61 G CA 0.757 45.948 45.100 0.150 0.000 0.767 61 G HN 0.312 nan 8.290 nan 0.000 0.552 62 F N 1.000 120.841 119.950 -0.182 0.000 2.075 62 F HA -0.106 4.368 4.527 -0.089 0.000 0.297 62 F C 2.796 178.561 175.800 -0.060 0.000 1.113 62 F CA 1.586 59.500 58.000 -0.144 0.000 1.218 62 F CB -0.249 38.632 39.000 -0.199 0.000 0.984 62 F HN 0.006 nan 8.300 nan 0.000 0.472 63 V N 0.170 120.093 119.914 0.014 0.000 2.282 63 V HA -0.346 3.892 4.120 0.197 0.000 0.249 63 V C 2.264 178.347 176.094 -0.018 0.000 1.057 63 V CA 2.102 64.351 62.300 -0.084 0.000 1.032 63 V CB -0.908 30.868 31.823 -0.078 0.000 0.645 63 V HN 0.281 nan 8.190 nan 0.000 0.447 64 F N 0.841 120.850 119.950 0.098 0.000 2.102 64 F HA -0.150 4.527 4.527 0.250 0.000 0.298 64 F C 2.660 178.495 175.800 0.058 0.000 1.105 64 F CA 1.817 59.886 58.000 0.116 0.000 1.239 64 F CB -1.641 37.440 39.000 0.135 0.000 0.991 64 F HN 0.101 nan 8.300 nan 0.000 0.474 65 T N 0.496 115.175 114.554 0.209 0.000 2.803 65 T HA -0.186 4.283 4.350 0.197 0.000 0.269 65 T C 2.012 176.687 174.700 -0.042 0.000 1.052 65 T CA 1.076 63.232 62.100 0.092 0.000 1.136 65 T CB -0.443 68.504 68.868 0.131 0.000 0.864 65 T HN 0.023 nan 8.240 nan 0.000 0.467 66 L N 1.244 122.369 121.223 -0.164 0.000 2.068 66 L HA 0.124 4.583 4.340 0.197 0.000 0.204 66 L C 1.794 178.641 176.870 -0.039 0.000 1.076 66 L CA 1.307 55.979 54.840 -0.280 0.000 0.753 66 L CB -1.176 40.503 42.059 -0.633 0.000 0.910 66 L HN 0.374 nan 8.230 nan 0.000 0.439 78 R N 1.558 122.135 120.500 0.128 0.000 2.081 78 R HA -0.062 4.397 4.340 0.197 0.000 0.235 78 R C 1.947 178.303 176.300 0.093 0.000 1.131 78 R CA 2.156 58.322 56.100 0.110 0.000 0.960 78 R CB -0.431 29.946 30.300 0.129 0.000 0.856 78 R HN 0.574 nan 8.270 nan 0.000 0.436 79 F N -1.454 118.526 119.950 0.051 0.000 2.293 79 F HA -0.017 4.636 4.527 0.209 0.000 0.300 79 F C 1.515 177.315 175.800 -0.000 0.000 1.086 79 F CA 0.612 58.625 58.000 0.022 0.000 1.375 79 F CB -0.814 38.197 39.000 0.018 0.000 1.045 79 F HN -0.196 nan 8.300 nan 0.000 0.516 80 V N 0.630 120.069 119.914 -0.792 0.000 2.346 80 V HA -0.203 4.035 4.120 0.197 0.000 0.244 80 V C 2.549 178.431 176.094 -0.353 0.000 1.037 80 V CA 1.912 63.803 62.300 -0.680 0.000 1.029 80 V CB -0.955 30.297 31.823 -0.952 0.000 0.663 80 V HN 0.337 nan 8.190 nan 0.000 0.454 81 Q N 0.287 119.998 119.800 -0.148 0.000 2.061 81 Q HA -0.225 4.233 4.340 0.197 0.000 0.204 81 Q C 2.246 178.225 176.000 -0.035 0.000 0.984 81 Q CA 1.969 57.771 55.803 -0.001 0.000 0.846 81 Q CB -0.209 28.587 28.738 0.097 0.000 0.902 81 Q HN 0.609 nan 8.270 nan 0.000 0.421 82 N N 0.007 118.694 118.700 -0.022 0.000 2.188 82 N HA -0.097 4.761 4.740 0.197 0.000 0.184 82 N C 1.515 177.011 175.510 -0.023 0.000 1.018 82 N CA 1.242 54.289 53.050 -0.005 0.000 0.858 82 N CB -0.360 38.144 38.487 0.028 0.000 0.989 82 N HN 0.242 nan 8.380 nan 0.000 0.426 83 A N 1.352 124.148 122.820 -0.040 0.000 1.877 83 A HA -0.042 4.396 4.320 0.197 0.000 0.216 83 A C 2.339 179.877 177.584 -0.077 0.000 1.186 83 A CA 0.934 52.945 52.037 -0.043 0.000 0.620 83 A CB -0.782 18.196 19.000 -0.037 0.000 0.822 83 A HN 0.205 nan 8.150 nan 0.000 0.443 84 L N -0.276 120.873 121.223 -0.122 0.000 2.083 84 L HA -0.117 4.341 4.340 0.197 0.000 0.209 84 L C 1.125 177.936 176.870 -0.099 0.000 1.083 84 L CA 0.375 55.130 54.840 -0.142 0.000 0.752 84 L CB -0.665 41.274 42.059 -0.201 0.000 0.899 84 L HN 0.375 nan 8.230 nan 0.000 0.433 90 P HA -0.022 nan 4.420 nan 0.000 0.217 90 P C 0.797 178.096 177.300 -0.001 0.000 1.150 90 P CA 1.386 64.482 63.100 -0.006 0.000 0.832 90 P CB -0.114 31.584 31.700 -0.004 0.000 0.787 91 N N -0.448 118.253 118.700 0.003 0.000 2.104 91 N HA -0.155 4.704 4.740 0.197 0.000 0.190 91 N C 1.424 176.944 175.510 0.016 0.000 1.024 91 N CA 1.179 54.236 53.050 0.010 0.000 0.853 91 N CB -1.034 37.459 38.487 0.009 0.000 1.008 91 N HN 0.174 nan 8.380 nan 0.000 0.424 92 N N 1.127 119.832 118.700 0.008 0.000 2.166 92 N HA -0.004 4.855 4.740 0.197 0.000 0.186 92 N C 1.839 177.344 175.510 -0.008 0.000 1.019 92 N CA 0.760 53.813 53.050 0.006 0.000 0.856 92 N CB -0.224 38.259 38.487 -0.008 0.000 0.993 92 N HN 0.317 nan 8.380 nan 0.000 0.426 93 M N -0.030 119.561 119.600 -0.015 0.000 2.132 93 M HA -0.146 4.453 4.480 0.197 0.000 0.263 93 M C 1.704 177.993 176.300 -0.019 0.000 1.065 93 M CA 1.384 56.667 55.300 -0.028 0.000 1.122 93 M CB -0.232 32.350 32.600 -0.029 0.000 1.365 93 M HN 0.051 nan 8.290 nan 0.000 0.411 94 D N 0.296 120.696 120.400 0.000 0.000 2.084 94 D HA -0.156 4.603 4.640 0.197 0.000 0.194 94 D C 2.071 178.392 176.300 0.035 0.000 0.990 94 D CA 1.407 55.416 54.000 0.015 0.000 0.826 94 D CB 0.081 40.893 40.800 0.021 0.000 0.971 94 D HN 0.116 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 -0.098 4.361 4.340 0.197 0.000 0.238 95 R C 2.395 178.700 176.300 0.008 0.000 1.136 95 R CA 1.131 57.305 56.100 0.123 0.000 0.959 95 R CB -0.582 29.838 30.300 0.200 0.000 0.856 95 R HN 0.284 nan 8.270 nan 0.000 0.437 96 A N 0.746 123.538 122.820 -0.046 0.000 1.892 96 A HA -0.154 4.284 4.320 0.197 0.000 0.218 96 A C 2.409 179.944 177.584 -0.081 0.000 1.188 96 A CA 1.733 53.700 52.037 -0.116 0.000 0.631 96 A CB -0.668 18.271 19.000 -0.102 0.000 0.822 96 A HN 0.136 nan 8.150 nan 0.000 0.447 97 V N 0.137 120.031 119.914 -0.034 0.000 2.343 97 V HA -0.287 3.951 4.120 0.197 0.000 0.247 97 V C 2.456 178.595 176.094 0.074 0.000 1.051 97 V CA 2.382 64.696 62.300 0.023 0.000 1.036 97 V CB -0.668 31.164 31.823 0.015 0.000 0.654 97 V HN 0.559 nan 8.190 nan 0.000 0.451 98 K N -0.403 120.023 120.400 0.042 0.000 2.097 98 K HA -0.165 4.274 4.320 0.197 0.000 0.206 98 K C 2.095 178.695 176.600 0.000 0.000 1.049 98 K CA 1.337 57.666 56.287 0.070 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 0.442 121.524 121.223 -0.236 0.000 2.093 99 L HA -0.168 4.290 4.340 0.197 0.000 0.208 99 L C 2.164 178.940 176.870 -0.157 0.000 1.085 99 L CA 1.591 56.148 54.840 -0.471 0.000 0.755 99 L CB -0.736 40.763 42.059 -0.933 0.000 0.904 99 L HN 0.153 nan 8.230 nan 0.000 0.435 100 Y N 0.383 120.573 120.300 -0.185 0.000 2.224 100 Y HA -0.223 4.439 4.550 0.188 0.000 0.289 100 Y C 2.477 178.339 175.900 -0.064 0.000 1.146 100 Y CA 2.000 60.035 58.100 -0.108 0.000 1.182 100 Y CB -0.186 38.223 38.460 -0.085 0.000 0.983 100 Y HN 0.176 nan 8.280 nan 0.000 0.524 101 K N 0.317 120.688 120.400 -0.047 0.000 2.044 101 K HA -0.252 4.186 4.320 0.197 0.000 0.210 101 K C 2.052 178.568 176.600 -0.139 0.000 1.049 101 K CA 2.308 58.531 56.287 -0.107 0.000 0.927 101 K CB -0.139 32.362 32.500 0.001 0.000 0.713 101 K HN 0.352 nan 8.250 nan 0.000 0.443 102 K N 0.570 120.919 120.400 -0.085 0.000 2.057 102 K HA -0.076 4.363 4.320 0.197 0.000 0.206 102 K C 2.104 178.644 176.600 -0.099 0.000 1.050 102 K CA 1.053 57.303 56.287 -0.062 0.000 0.935 102 K CB -0.091 32.407 32.500 -0.004 0.000 0.715 102 K HN 0.078 nan 8.250 nan 0.000 0.439 103 L N 1.216 122.357 121.223 -0.137 0.000 2.201 103 L HA -0.161 4.298 4.340 0.197 0.000 0.212 103 L C 2.055 178.826 176.870 -0.165 0.000 1.105 103 L CA 1.149 55.913 54.840 -0.126 0.000 0.775 103 L CB -0.306 41.693 42.059 -0.100 0.000 0.913 103 L HN 0.147 nan 8.230 nan 0.000 0.440 104 K N 0.141 120.368 120.400 -0.288 0.000 2.280 104 K HA -0.125 4.314 4.320 0.197 0.000 0.202 104 K C 1.642 178.156 176.600 -0.143 0.000 1.047 104 K CA 0.986 57.110 56.287 -0.272 0.000 0.942 104 K CB -0.024 32.248 32.500 -0.381 0.000 0.739 104 K HN 0.343 nan 8.250 nan 0.000 0.457 105 R N 0.534 120.966 120.500 -0.113 0.000 2.393 105 R HA 0.101 4.559 4.340 0.197 0.000 0.244 105 R C -0.313 175.963 176.300 -0.040 0.000 0.920 105 R CA 0.035 56.096 56.100 -0.064 0.000 1.076 105 R CB 0.550 30.818 30.300 -0.053 0.000 1.119 105 R HN 0.036 nan 8.270 nan 0.000 0.524 106 E N 1.095 121.269 120.200 -0.042 0.000 2.156 106 E HA 0.120 4.588 4.350 0.197 0.000 0.279 106 E C 0.382 176.983 176.600 0.002 0.000 0.965 106 E CA -0.204 56.186 56.400 -0.017 0.000 0.789 106 E CB 2.126 31.813 29.700 -0.022 0.000 1.098 106 E HN 0.029 nan 8.360 nan 0.000 0.397 107 I N 1.695 122.276 120.570 0.018 0.000 3.939 107 I HA -0.043 4.245 4.170 0.197 0.000 0.313 107 I C 0.599 176.751 176.117 0.058 0.000 1.274 107 I CA 0.778 62.096 61.300 0.032 0.000 1.301 107 I CB 0.605 38.620 38.000 0.025 0.000 1.105 107 I HN 0.387 nan 8.210 nan 0.000 0.427 108 T N -3.437 111.157 114.554 0.068 0.000 2.945 108 T HA 0.202 4.671 4.350 0.197 0.000 0.286 108 T C 0.653 175.429 174.700 0.127 0.000 1.025 108 T CA -0.602 61.565 62.100 0.112 0.000 1.039 108 T CB 1.725 70.668 68.868 0.126 0.000 1.068 108 T HN 0.093 nan 8.240 nan 0.000 0.497 109 F N 1.059 121.009 119.950 -0.001 0.000 2.084 109 F HA -0.063 4.568 4.527 0.174 0.000 0.296 109 F C 2.493 178.226 175.800 -0.112 0.000 1.111 109 F CA 1.619 59.572 58.000 -0.078 0.000 1.224 109 F CB -0.439 38.449 39.000 -0.186 0.000 0.991 109 F HN 0.730 nan 8.300 nan 0.000 0.471 110 H N -0.314 118.758 119.070 0.004 0.000 2.389 110 H HA -0.011 4.669 4.556 0.207 0.000 0.299 110 H C 2.503 177.762 175.328 -0.115 0.000 1.081 110 H CA 1.202 57.184 56.048 -0.110 0.000 1.345 110 H CB -1.067 28.732 29.762 0.061 0.000 1.393 110 H HN 0.474 nan 8.280 nan 0.000 0.520 111 G N 0.895 109.734 108.800 0.065 0.000 2.476 111 G HA2 -0.281 3.797 3.960 0.197 0.000 0.218 111 G HA3 -0.281 3.797 3.960 0.197 0.000 0.218 111 G C 2.016 176.892 174.900 -0.039 0.000 1.164 111 G CA 1.441 46.552 45.100 0.019 0.000 0.768 111 G HN 0.500 nan 8.290 nan 0.000 0.560 112 A N 0.597 123.367 122.820 -0.084 0.000 1.877 112 A HA -0.010 4.429 4.320 0.197 0.000 0.216 112 A C 2.233 179.716 177.584 -0.169 0.000 1.186 112 A CA 2.174 54.145 52.037 -0.111 0.000 0.620 112 A CB -0.463 18.475 19.000 -0.103 0.000 0.822 112 A HN 0.416 nan 8.150 nan 0.000 0.443 113 K N -0.131 120.078 120.400 -0.318 0.000 2.057 113 K HA -0.197 4.242 4.320 0.197 0.000 0.207 113 K C 1.890 178.390 176.600 -0.167 0.000 1.049 113 K CA 1.761 57.840 56.287 -0.347 0.000 0.931 113 K CB -0.196 31.940 32.500 -0.607 0.000 0.714 113 K HN 0.631 nan 8.250 nan 0.000 0.440 114 E N 0.013 120.152 120.200 -0.102 0.000 2.106 114 E HA -0.148 4.320 4.350 0.197 0.000 0.192 114 E C 2.002 178.597 176.600 -0.009 0.000 0.984 114 E CA 1.253 57.631 56.400 -0.036 0.000 0.806 114 E CB 0.080 29.778 29.700 -0.005 0.000 0.750 114 E HN 0.095 nan 8.360 nan 0.000 0.458 115 V N 0.990 120.905 119.914 0.001 0.000 2.358 115 V HA -0.239 4.000 4.120 0.197 0.000 0.246 115 V C 2.227 178.402 176.094 0.135 0.000 1.047 115 V CA 1.874 64.210 62.300 0.060 0.000 1.035 115 V CB -0.365 31.490 31.823 0.054 0.000 0.658 115 V HN 0.201 nan 8.190 nan 0.000 0.452 116 S N -0.033 115.702 115.700 0.058 0.000 2.399 116 S HA -0.068 4.521 4.470 0.197 0.000 0.231 116 S C 1.841 176.511 174.600 0.117 0.000 1.022 116 S CA 1.193 59.438 58.200 0.075 0.000 0.983 116 S CB -0.355 62.815 63.200 -0.050 0.000 0.803 116 S HN 0.467 nan 8.310 nan 0.000 0.480 117 L N 1.987 123.231 121.223 0.036 0.000 2.450 117 L HA -0.068 4.390 4.340 0.197 0.000 0.224 117 L C 2.291 179.175 176.870 0.023 0.000 1.149 117 L CA 1.027 55.874 54.840 0.012 0.000 0.816 117 L CB -0.548 41.497 42.059 -0.023 0.000 0.932 117 L HN 0.412 nan 8.230 nan 0.000 0.449 118 S N -2.059 113.664 115.700 0.038 0.000 2.603 118 S HA 0.015 4.604 4.470 0.197 0.000 0.220 118 S C 0.343 174.823 174.600 -0.201 0.000 0.967 118 S CA -0.249 57.897 58.200 -0.090 0.000 0.920 118 S CB -0.158 62.948 63.200 -0.157 0.000 0.773 118 S HN 0.232 nan 8.310 nan 0.000 0.529 119 Y N 2.319 122.599 120.300 -0.033 0.000 2.528 119 Y HA 0.577 5.249 4.550 0.203 0.000 0.335 119 Y C 0.836 176.717 175.900 -0.032 0.000 1.093 119 Y CA -0.907 57.175 58.100 -0.030 0.000 1.134 119 Y CB 1.439 39.879 38.460 -0.032 0.000 1.253 119 Y HN 0.198 nan 8.280 nan 0.000 0.478 120 S N -1.007 114.775 115.700 0.137 0.000 2.617 120 S HA 0.107 4.695 4.470 0.197 0.000 0.269 120 S C 0.861 175.489 174.600 0.047 0.000 1.292 120 S CA -0.295 57.942 58.200 0.061 0.000 1.010 120 S CB 1.205 64.427 63.200 0.037 0.000 0.944 120 S HN 0.743 nan 8.310 nan 0.000 0.536 121 T N 2.398 116.962 114.554 0.017 0.000 2.699 121 T HA -0.085 4.383 4.350 0.197 0.000 0.268 121 T C 2.038 176.727 174.700 -0.018 0.000 1.036 121 T CA 1.972 64.069 62.100 -0.005 0.000 1.147 121 T CB -1.164 67.699 68.868 -0.007 0.000 0.862 121 T HN 0.889 nan 8.240 nan 0.000 0.446 122 G N 0.881 109.675 108.800 -0.009 0.000 2.422 122 G HA2 -0.054 4.024 3.960 0.197 0.000 0.218 122 G HA3 -0.054 4.024 3.960 0.197 0.000 0.218 122 G C 1.799 176.685 174.900 -0.024 0.000 1.146 122 G CA 0.933 46.023 45.100 -0.018 0.000 0.769 122 G HN 0.605 nan 8.290 nan 0.000 0.547 123 A N 0.443 123.264 122.820 0.003 0.000 1.898 123 A HA 0.180 4.619 4.320 0.197 0.000 0.216 123 A C 2.428 179.968 177.584 -0.074 0.000 1.181 123 A CA 1.056 53.088 52.037 -0.007 0.000 0.620 123 A CB -0.337 18.718 19.000 0.091 0.000 0.819 123 A HN 0.343 nan 8.150 nan 0.000 0.442 124 L N -0.764 120.420 121.223 -0.065 0.000 2.046 124 L HA -0.198 4.261 4.340 0.197 0.000 0.208 124 L C 3.124 179.900 176.870 -0.157 0.000 1.077 124 L CA 1.110 55.881 54.840 -0.115 0.000 0.747 124 L CB -0.642 41.368 42.059 -0.081 0.000 0.896 124 L HN 0.448 nan 8.230 nan 0.000 0.432 125 A N -0.778 121.963 122.820 -0.131 0.000 1.877 125 A HA -0.212 4.227 4.320 0.197 0.000 0.216 125 A C 2.521 180.003 177.584 -0.171 0.000 1.186 125 A CA 2.132 54.072 52.037 -0.161 0.000 0.620 125 A CB -0.718 18.214 19.000 -0.113 0.000 0.822 125 A HN 0.325 nan 8.150 nan 0.000 0.443 126 S N -1.566 114.058 115.700 -0.126 0.000 2.382 126 S HA -0.197 4.391 4.470 0.197 0.000 0.228 126 S C 1.986 176.500 174.600 -0.142 0.000 1.027 126 S CA 1.249 59.379 58.200 -0.116 0.000 0.991 126 S CB -0.703 62.446 63.200 -0.084 0.000 0.823 126 S HN 0.743 nan 8.310 nan 0.000 0.469 127 C N 1.337 120.542 119.300 -0.159 0.000 2.440 127 C HA 0.051 4.630 4.460 0.197 0.000 0.278 127 C C 2.538 177.415 174.990 -0.188 0.000 1.295 127 C CA 0.689 59.612 59.018 -0.158 0.000 1.738 127 C CB -1.292 26.351 27.740 -0.162 0.000 1.987 127 C HN 0.582 nan 8.230 nan 0.000 0.492 128 M N 0.577 119.988 119.600 -0.314 0.000 2.159 128 M HA -0.034 4.564 4.480 0.197 0.000 0.263 128 M C 2.303 178.412 176.300 -0.319 0.000 1.063 128 M CA 1.929 56.875 55.300 -0.590 0.000 1.110 128 M CB -0.863 31.176 32.600 -0.935 0.000 1.374 128 M HN 0.638 nan 8.290 nan 0.000 0.411 129 G N 0.654 109.332 108.800 -0.204 0.000 2.446 129 G HA2 -0.185 3.893 3.960 0.197 0.000 0.217 129 G HA3 -0.185 3.893 3.960 0.197 0.000 0.217 129 G C 1.502 176.396 174.900 -0.009 0.000 1.168 129 G CA 0.580 45.639 45.100 -0.069 0.000 0.771 129 G HN 0.333 nan 8.290 nan 0.000 0.551 130 L N 0.005 121.172 121.223 -0.093 0.000 2.012 130 L HA -0.084 4.375 4.340 0.197 0.000 0.210 130 L C 2.896 179.711 176.870 -0.091 0.000 1.073 130 L CA 1.002 55.744 54.840 -0.162 0.000 0.748 130 L CB -0.374 41.481 42.059 -0.340 0.000 0.891 130 L HN 0.219 nan 8.230 nan 0.000 0.431 131 I N -1.704 118.882 120.570 0.027 0.000 2.353 131 I HA -0.309 3.979 4.170 0.197 0.000 0.248 131 I C 2.449 178.719 176.117 0.255 0.000 1.119 131 I CA 0.995 62.404 61.300 0.182 0.000 1.417 131 I CB -0.268 37.920 38.000 0.312 0.000 1.078 131 I HN 0.190 nan 8.210 nan 0.000 0.421 132 Y N 2.242 122.670 120.300 0.213 0.000 2.403 132 Y HA -0.194 4.488 4.550 0.220 0.000 0.291 132 Y C 1.992 177.925 175.900 0.055 0.000 1.143 132 Y CA 1.409 59.625 58.100 0.193 0.000 1.257 132 Y CB -0.265 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 0.161 118.866 118.700 0.008 0.000 2.353 133 N HA 0.068 4.926 4.740 0.197 0.000 0.185 133 N C -0.071 175.396 175.510 -0.071 0.000 1.098 133 N CA 0.497 53.498 53.050 -0.081 0.000 0.872 133 N CB 0.170 38.632 38.487 -0.042 0.000 0.970 133 N HN 0.346 nan 8.380 nan 0.000 0.467 134 R N 0.192 120.673 120.500 -0.031 0.000 2.701 134 R HA 0.290 4.748 4.340 0.197 0.000 0.281 134 R C -0.435 175.884 176.300 0.032 0.000 1.367 134 R CA -0.362 55.736 56.100 -0.002 0.000 1.510 134 R CB 0.573 30.879 30.300 0.009 0.000 1.306 134 R HN -0.071 nan 8.270 nan 0.000 0.682 135 M N 0.562 120.154 119.600 -0.014 0.000 2.252 135 M HA 0.094 4.693 4.480 0.197 0.000 0.348 135 M C 1.330 177.631 176.300 0.003 0.000 1.334 135 M CA 1.253 56.545 55.300 -0.013 0.000 1.071 135 M CB 0.561 33.119 32.600 -0.070 0.000 1.763 135 M HN 0.804 nan 8.290 nan 0.000 0.452 136 G N 2.146 110.957 108.800 0.018 0.000 2.195 136 G HA2 -0.253 3.826 3.960 0.197 0.000 0.224 136 G HA3 -0.253 3.826 3.960 0.197 0.000 0.224 136 G C 0.636 175.558 174.900 0.037 0.000 0.990 136 G CA 0.508 45.620 45.100 0.019 0.000 0.639 136 G HN 0.736 nan 8.290 nan 0.000 0.514 137 T N -1.672 112.926 114.554 0.074 0.000 3.054 137 T HA 0.467 4.936 4.350 0.197 0.000 0.259 137 T C 1.039 175.759 174.700 0.032 0.000 1.092 137 T CA 1.262 63.418 62.100 0.094 0.000 1.121 137 T CB 0.351 69.364 68.868 0.241 0.000 0.912 137 T HN 1.745 nan 8.240 nan 0.000 0.489 138 V N 0.076 120.021 119.914 0.052 0.000 2.962 138 V HA 0.791 5.030 4.120 0.197 0.000 0.313 138 V C 0.076 176.187 176.094 0.029 0.000 1.099 138 V CA -0.828 61.480 62.300 0.013 0.000 0.971 138 V CB 1.419 33.257 31.823 0.026 0.000 1.028 138 V HN 0.409 nan 8.190 nan 0.000 0.430 139 T N 0.038 114.606 114.554 0.024 0.000 2.802 139 T HA 0.186 4.655 4.350 0.197 0.000 0.305 139 T C 1.188 175.926 174.700 0.064 0.000 1.053 139 T CA 0.683 62.807 62.100 0.040 0.000 1.058 139 T CB 0.605 69.500 68.868 0.044 0.000 0.988 139 T HN 0.948 nan 8.240 nan 0.000 0.539 140 T N 1.045 115.648 114.554 0.081 0.000 2.788 140 T HA -0.078 4.391 4.350 0.197 0.000 0.268 140 T C 1.763 176.632 174.700 0.282 0.000 1.044 140 T CA 1.563 63.739 62.100 0.126 0.000 1.139 140 T CB -0.367 68.605 68.868 0.174 0.000 0.867 140 T HN 0.725 nan 8.240 nan 0.000 0.454 141 E N 1.571 121.918 120.200 0.244 0.000 2.077 141 E HA 0.043 4.512 4.350 0.197 0.000 0.193 141 E C 2.452 179.225 176.600 0.288 0.000 0.989 141 E CA 1.115 57.693 56.400 0.296 0.000 0.800 141 E CB -0.577 29.234 29.700 0.185 0.000 0.746 141 E HN 0.512 nan 8.360 nan 0.000 0.452 142 A N 1.046 123.961 122.820 0.158 0.000 1.877 142 A HA -0.121 4.318 4.320 0.197 0.000 0.216 142 A C 2.382 180.028 177.584 0.104 0.000 1.186 142 A CA 1.976 54.067 52.037 0.090 0.000 0.620 142 A CB -0.941 18.084 19.000 0.041 0.000 0.822 142 A HN 0.292 nan 8.150 nan 0.000 0.443 143 A N -1.196 121.694 122.820 0.117 0.000 1.902 143 A HA -0.004 4.434 4.320 0.197 0.000 0.217 143 A C 1.951 179.607 177.584 0.120 0.000 1.181 143 A CA 1.548 53.657 52.037 0.119 0.000 0.623 143 A CB -0.767 18.241 19.000 0.014 0.000 0.818 143 A HN 0.448 nan 8.150 nan 0.000 0.443 144 F N 0.452 120.517 119.950 0.191 0.000 2.134 144 F HA -0.060 4.618 4.527 0.251 0.000 0.299 144 F C 2.666 178.629 175.800 0.271 0.000 1.097 144 F CA 1.203 59.358 58.000 0.258 0.000 1.264 144 F CB -0.944 38.204 39.000 0.248 0.000 1.001 144 F HN 0.279 nan 8.300 nan 0.000 0.479 145 G N -0.023 108.927 108.800 0.250 0.000 2.440 145 G HA2 -0.278 3.800 3.960 0.197 0.000 0.218 145 G HA3 -0.278 3.800 3.960 0.197 0.000 0.218 145 G C 1.658 176.445 174.900 -0.188 0.000 1.154 145 G CA 1.091 45.981 45.100 -0.349 0.000 0.767 145 G HN 0.352 nan 8.290 nan 0.000 0.552 146 L N 0.761 121.953 121.223 -0.053 0.000 2.056 146 L HA 0.034 4.492 4.340 0.197 0.000 0.207 146 L C 2.841 179.680 176.870 -0.052 0.000 1.078 146 L CA 1.455 56.255 54.840 -0.067 0.000 0.749 146 L CB -0.623 41.405 42.059 -0.052 0.000 0.901 146 L HN 0.063 nan 8.230 nan 0.000 0.433 147 V N -0.817 119.121 119.914 0.041 0.000 2.287 147 V HA -0.379 3.859 4.120 0.197 0.000 0.248 147 V C 2.805 178.928 176.094 0.048 0.000 1.053 147 V CA 1.951 64.293 62.300 0.071 0.000 1.027 147 V CB -0.837 31.106 31.823 0.200 0.000 0.646 147 V HN 0.799 nan 8.190 nan 0.000 0.447 148 C N 0.048 119.386 119.300 0.064 0.000 2.413 148 C HA -0.136 4.442 4.460 0.197 0.000 0.276 148 C C 3.059 177.895 174.990 -0.257 0.000 1.248 148 C CA 1.004 59.985 59.018 -0.063 0.000 1.742 148 C CB -1.232 26.501 27.740 -0.011 0.000 2.017 148 C HN 0.606 nan 8.230 nan 0.000 0.481 149 A N -0.402 122.291 122.820 -0.211 0.000 1.898 149 A HA -0.113 4.325 4.320 0.197 0.000 0.216 149 A C 2.273 179.788 177.584 -0.114 0.000 1.181 149 A CA 2.514 54.440 52.037 -0.185 0.000 0.620 149 A CB -1.292 17.625 19.000 -0.139 0.000 0.819 149 A HN 0.629 nan 8.150 nan 0.000 0.442 150 T N -0.490 114.012 114.554 -0.087 0.000 2.684 150 T HA -0.221 4.247 4.350 0.197 0.000 0.267 150 T C 1.926 176.609 174.700 -0.030 0.000 1.036 150 T CA 1.682 63.745 62.100 -0.061 0.000 1.148 150 T CB -0.805 68.015 68.868 -0.081 0.000 0.863 150 T HN 0.566 nan 8.240 nan 0.000 0.436 151 C N 1.203 120.497 119.300 -0.011 0.000 2.429 151 C HA -0.046 4.533 4.460 0.197 0.000 0.277 151 C C 2.806 177.843 174.990 0.077 0.000 1.262 151 C CA 0.601 59.651 59.018 0.053 0.000 1.733 151 C CB -1.014 26.799 27.740 0.122 0.000 2.010 151 C HN 0.674 nan 8.230 nan 0.000 0.483 152 E N 0.496 120.702 120.200 0.010 0.000 2.051 152 E HA -0.247 4.221 4.350 0.197 0.000 0.192 152 E C 2.202 178.834 176.600 0.054 0.000 0.991 152 E CA 1.271 57.706 56.400 0.059 0.000 0.799 152 E CB -0.175 29.445 29.700 -0.133 0.000 0.748 152 E HN 0.664 nan 8.360 nan 0.000 0.449 153 Q N 0.133 119.939 119.800 0.009 0.000 2.084 153 Q HA -0.156 4.303 4.340 0.197 0.000 0.202 153 Q C 2.419 178.434 176.000 0.024 0.000 0.978 153 Q CA 1.375 57.187 55.803 0.015 0.000 0.844 153 Q CB -0.087 28.651 28.738 0.000 0.000 0.898 153 Q HN 0.448 nan 8.270 nan 0.000 0.426 154 I N 0.727 121.312 120.570 0.025 0.000 2.179 154 I HA -0.284 4.005 4.170 0.197 0.000 0.242 154 I C 2.452 178.594 176.117 0.041 0.000 1.088 154 I CA 1.048 62.364 61.300 0.027 0.000 1.357 154 I CB -0.459 37.555 38.000 0.023 0.000 1.051 154 I HN 0.150 nan 8.210 nan 0.000 0.409 155 A N 0.161 123.020 122.820 0.065 0.000 1.972 155 A HA -0.225 4.213 4.320 0.197 0.000 0.219 155 A C 1.486 179.105 177.584 0.059 0.000 1.169 155 A CA 1.833 53.913 52.037 0.071 0.000 0.635 155 A CB -0.579 18.486 19.000 0.109 0.000 0.810 155 A HN 0.353 nan 8.150 nan 0.000 0.446 156 D N -0.066 120.369 120.400 0.058 0.000 2.346 156 D HA 0.171 4.930 4.640 0.197 0.000 0.248 156 D C 0.571 176.890 176.300 0.032 0.000 1.173 156 D CA 0.929 54.957 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 0.505 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 4.588 4.470 0.197 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