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 1uoj_1_B DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.700 177.584 0.193 0.000 1.274 1 A CA 0.000 52.111 52.037 0.123 0.000 0.836 1 A CB 0.000 19.044 19.000 0.073 0.000 0.831 2 W N 1.795 123.105 121.300 0.016 0.000 2.819 2 W HA 0.752 5.409 4.660 -0.006 0.000 0.337 2 W C -0.655 175.875 176.519 0.019 0.000 1.077 2 W CA -0.345 57.011 57.345 0.018 0.000 1.226 2 W CB 1.589 31.062 29.460 0.022 0.000 1.419 2 W HN 0.816 nan 8.180 nan 0.000 0.502 3 K N 4.159 123.995 120.400 -0.939 0.000 2.501 3 K HA 0.724 5.040 4.320 -0.006 0.000 0.252 3 K C -0.680 175.002 176.600 -1.530 0.000 0.934 3 K CA -0.610 55.088 56.287 -0.982 0.000 0.797 3 K CB 1.721 33.964 32.500 -0.429 0.000 1.270 3 K HN 0.801 nan 8.250 nan 0.000 0.431 4 G N 1.871 109.851 108.800 -1.366 0.000 2.488 4 G HA2 0.264 4.221 3.960 -0.006 0.000 0.301 4 G HA3 0.264 4.221 3.960 -0.006 0.000 0.301 4 G C -1.763 173.026 174.900 -0.184 0.000 1.339 4 G CA -0.549 44.078 45.100 -0.789 0.000 0.803 4 G HN 0.380 nan 8.290 nan 0.000 0.482 5 E N -0.304 119.927 120.200 0.051 0.000 2.179 5 E HA 0.579 4.926 4.350 -0.006 0.000 0.275 5 E C -0.636 176.085 176.600 0.202 0.000 0.945 5 E CA -0.598 55.869 56.400 0.113 0.000 0.792 5 E CB 2.029 31.765 29.700 0.059 0.000 1.125 5 E HN 0.316 nan 8.360 nan 0.000 0.397 6 V N 4.228 124.261 119.914 0.198 0.000 2.334 6 V HA 0.254 4.370 4.120 -0.006 0.000 0.281 6 V C -0.045 176.080 176.094 0.051 0.000 1.016 6 V CA -0.802 61.604 62.300 0.177 0.000 0.832 6 V CB 0.925 32.905 31.823 0.262 0.000 0.999 6 V HN 0.466 nan 8.190 nan 0.000 0.439 7 L N 3.673 124.908 121.223 0.021 0.000 2.349 7 L HA 0.459 4.795 4.340 -0.006 0.000 0.275 7 L C 1.524 178.319 176.870 -0.125 0.000 1.115 7 L CA 0.681 55.485 54.840 -0.060 0.000 0.820 7 L CB 1.448 43.494 42.059 -0.023 0.000 1.135 7 L HN 0.721 nan 8.230 nan 0.000 0.445 8 A N 3.220 125.840 122.820 -0.333 0.000 2.015 8 A HA -0.174 4.143 4.320 -0.006 0.000 0.219 8 A C 1.510 178.969 177.584 -0.208 0.000 1.163 8 A CA 1.585 53.223 52.037 -0.665 0.000 0.646 8 A CB -0.935 17.337 19.000 -1.213 0.000 0.806 8 A HN 0.968 nan 8.150 nan 0.000 0.448 9 N N -1.079 117.579 118.700 -0.070 0.000 2.434 9 N HA -0.028 4.708 4.740 -0.006 0.000 0.196 9 N C 0.012 175.591 175.510 0.115 0.000 1.183 9 N CA 0.017 53.120 53.050 0.088 0.000 0.849 9 N CB -0.131 38.371 38.487 0.025 0.000 0.992 9 N HN 0.228 nan 8.380 nan 0.000 0.460 10 N N 1.695 120.448 118.700 0.089 0.000 2.527 10 N HA 0.016 4.753 4.740 -0.006 0.000 0.236 10 N C 0.466 175.881 175.510 -0.159 0.000 0.999 10 N CA -0.410 52.634 53.050 -0.011 0.000 0.935 10 N CB 1.422 39.914 38.487 0.008 0.000 1.132 10 N HN 0.326 nan 8.380 nan 0.000 0.511 11 E N 3.288 123.232 120.200 -0.426 0.000 2.107 11 E HA -0.073 4.274 4.350 -0.006 0.000 0.191 11 E C 1.203 177.534 176.600 -0.449 0.000 0.982 11 E CA 1.161 56.995 56.400 -0.943 0.000 0.809 11 E CB 0.062 29.261 29.700 -0.835 0.000 0.756 11 E HN 0.604 nan 8.360 nan 0.000 0.459 12 A N 0.588 123.267 122.820 -0.234 0.000 2.119 12 A HA 0.301 4.618 4.320 -0.006 0.000 0.216 12 A C 1.270 178.806 177.584 -0.080 0.000 1.152 12 A CA 0.962 52.922 52.037 -0.129 0.000 0.708 12 A CB -0.807 18.141 19.000 -0.086 0.000 0.805 12 A HN 0.529 nan 8.150 nan 0.000 0.460 13 G N -1.324 107.439 108.800 -0.060 0.000 2.829 13 G HA2 -0.025 3.931 3.960 -0.006 0.000 0.628 13 G HA3 -0.025 3.931 3.960 -0.006 0.000 0.628 13 G C -0.485 174.415 174.900 0.001 0.000 1.412 13 G CA -0.020 45.080 45.100 -0.000 0.000 0.864 13 G HN 0.824 nan 8.290 nan 0.000 0.544 14 Q N -0.586 119.226 119.800 0.021 0.000 2.360 14 Q HA 0.568 4.905 4.340 -0.006 0.000 0.254 14 Q C 0.293 176.246 176.000 -0.078 0.000 0.975 14 Q CA -0.361 55.454 55.803 0.020 0.000 0.912 14 Q CB 1.421 30.226 28.738 0.112 0.000 1.212 14 Q HN 1.614 nan 8.270 nan 0.000 0.452 15 V N 5.061 124.927 119.914 -0.081 0.000 2.585 15 V HA 0.346 4.462 4.120 -0.006 0.000 0.296 15 V C 0.104 176.021 176.094 -0.294 0.000 1.035 15 V CA 0.730 62.940 62.300 -0.151 0.000 1.084 15 V CB 0.653 32.424 31.823 -0.086 0.000 0.953 15 V HN 1.045 nan 8.190 nan 0.000 0.483 16 T N 2.717 116.960 114.554 -0.519 0.000 2.884 16 T HA 0.334 4.681 4.350 -0.006 0.000 0.277 16 T C 1.030 175.427 174.700 -0.505 0.000 0.976 16 T CA 0.047 61.548 62.100 -0.998 0.000 0.956 16 T CB 1.272 69.315 68.868 -1.375 0.000 1.113 16 T HN 1.086 nan 8.240 nan 0.000 0.554 17 S N -0.467 114.957 115.700 -0.461 0.000 2.671 17 S HA 0.243 4.709 4.470 -0.006 0.000 0.220 17 S C 0.487 175.054 174.600 -0.054 0.000 0.951 17 S CA -0.700 57.460 58.200 -0.067 0.000 0.932 17 S CB -0.636 62.672 63.200 0.180 0.000 0.777 17 S HN 0.598 nan 8.310 nan 0.000 0.508 18 I N 3.266 123.756 120.570 -0.134 0.000 2.321 18 I HA 0.373 4.539 4.170 -0.006 0.000 0.291 18 I C -0.145 175.955 176.117 -0.028 0.000 0.998 18 I CA -0.650 60.623 61.300 -0.045 0.000 1.227 18 I CB 1.204 39.186 38.000 -0.031 0.000 1.368 18 I HN 0.219 nan 8.210 nan 0.000 0.466 19 I N 6.653 127.223 120.570 -0.000 0.000 2.315 19 I HA 0.151 4.318 4.170 -0.006 0.000 0.291 19 I C -0.327 175.813 176.117 0.039 0.000 1.006 19 I CA -0.705 60.607 61.300 0.020 0.000 1.265 19 I CB 0.850 38.851 38.000 0.002 0.000 1.387 19 I HN 0.474 nan 8.210 nan 0.000 0.475 20 Y N 7.915 128.217 120.300 0.003 0.000 2.393 20 Y HA 0.259 4.804 4.550 -0.008 0.000 0.338 20 Y C 0.013 175.923 175.900 0.016 0.000 1.029 20 Y CA -0.053 58.062 58.100 0.026 0.000 1.239 20 Y CB 0.406 38.900 38.460 0.057 0.000 1.170 20 Y HN 0.529 nan 8.280 nan 0.000 0.515 21 N N 7.254 125.639 118.700 -0.524 0.000 2.404 21 N HA 0.360 5.097 4.740 -0.006 0.000 0.297 21 N C -2.946 172.342 175.510 -0.370 0.000 1.163 21 N CA -1.976 50.900 53.050 -0.291 0.000 0.864 21 N CB 1.301 39.674 38.487 -0.190 0.000 1.247 21 N HN 0.380 nan 8.380 nan 0.000 0.510 22 P HA 0.056 nan 4.420 nan 0.000 0.262 22 P C 0.898 178.144 177.300 -0.089 0.000 1.182 22 P CA 0.899 63.984 63.100 -0.024 0.000 0.761 22 P CB 0.231 31.930 31.700 -0.000 0.000 0.795 23 G N 2.248 111.014 108.800 -0.056 0.000 2.253 23 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.251 23 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.251 23 G C 0.050 174.881 174.900 -0.115 0.000 0.998 23 G CA -0.217 44.840 45.100 -0.072 0.000 0.621 23 G HN 0.499 nan 8.290 nan 0.000 0.524 24 D N 0.555 120.791 120.400 -0.274 0.000 2.443 24 D HA 0.424 5.061 4.640 -0.006 0.000 0.239 24 D C 0.610 176.883 176.300 -0.045 0.000 1.136 24 D CA 0.330 54.153 54.000 -0.295 0.000 0.879 24 D CB 1.599 41.992 40.800 -0.679 0.000 1.195 24 D HN 0.267 nan 8.370 nan 0.000 0.443 25 V N 3.569 123.485 119.914 0.004 0.000 2.459 25 V HA 0.496 4.612 4.120 -0.006 0.000 0.295 25 V C 0.458 176.623 176.094 0.118 0.000 1.029 25 V CA -0.777 61.570 62.300 0.077 0.000 0.874 25 V CB 1.225 33.051 31.823 0.005 0.000 0.985 25 V HN 0.401 nan 8.190 nan 0.000 0.438 26 I N 1.052 121.761 120.570 0.230 0.000 2.934 26 I HA 0.853 5.019 4.170 -0.006 0.000 0.306 26 I C -0.611 175.589 176.117 0.138 0.000 1.110 26 I CA -0.387 61.029 61.300 0.193 0.000 1.019 26 I CB 2.879 41.051 38.000 0.287 0.000 1.227 26 I HN 0.457 nan 8.210 nan 0.000 0.434 27 T N 5.616 120.211 114.554 0.069 0.000 2.879 27 T HA 0.607 4.953 4.350 -0.006 0.000 0.290 27 T C -0.399 174.331 174.700 0.049 0.000 0.993 27 T CA -0.321 61.800 62.100 0.035 0.000 0.975 27 T CB 1.236 70.087 68.868 -0.029 0.000 0.981 27 T HN 0.397 nan 8.240 nan 0.000 0.439 28 I N 2.809 123.396 120.570 0.028 0.000 2.493 28 I HA 0.661 4.827 4.170 -0.006 0.000 0.298 28 I C -0.622 175.510 176.117 0.026 0.000 0.998 28 I CA -1.188 60.125 61.300 0.022 0.000 1.137 28 I CB 1.998 39.974 38.000 -0.040 0.000 1.310 28 I HN 0.215 nan 8.210 nan 0.000 0.445 29 V N 4.460 124.394 119.914 0.034 0.000 2.577 29 V HA 0.696 4.812 4.120 -0.006 0.000 0.303 29 V C -0.206 175.884 176.094 -0.005 0.000 1.042 29 V CA -0.468 61.838 62.300 0.010 0.000 0.872 29 V CB 1.788 33.624 31.823 0.023 0.000 0.998 29 V HN 0.870 nan 8.190 nan 0.000 0.423 30 A N 3.789 126.574 122.820 -0.058 0.000 2.355 30 A HA 1.022 5.338 4.320 -0.006 0.000 0.317 30 A C -0.240 177.248 177.584 -0.161 0.000 1.094 30 A CA -0.062 51.922 52.037 -0.090 0.000 0.764 30 A CB 1.722 20.633 19.000 -0.149 0.000 1.230 30 A HN 1.423 nan 8.150 nan 0.000 0.448 31 A N 0.852 123.598 122.820 -0.123 0.000 2.486 31 A HA 1.047 5.364 4.320 -0.006 0.000 0.289 31 A C 0.248 177.766 177.584 -0.109 0.000 1.176 31 A CA -0.166 51.767 52.037 -0.174 0.000 0.757 31 A CB 1.265 20.199 19.000 -0.111 0.000 1.337 31 A HN 2.853 nan 8.150 nan 0.000 0.423 32 G N -2.132 106.512 108.800 -0.260 0.000 2.408 32 G HA2 0.241 4.197 3.960 -0.006 0.000 0.682 32 G HA3 0.241 4.197 3.960 -0.006 0.000 0.682 32 G C -1.425 173.281 174.900 -0.323 0.000 1.303 32 G CA -0.440 44.577 45.100 -0.138 0.000 0.966 32 G HN 1.295 nan 8.290 nan 0.000 0.560 33 W N -0.209 121.284 121.300 0.322 0.000 2.883 33 W HA 0.780 5.437 4.660 -0.005 0.000 0.335 33 W C 0.210 176.817 176.519 0.147 0.000 1.083 33 W CA -0.092 57.410 57.345 0.262 0.000 1.233 33 W CB 2.619 32.142 29.460 0.105 0.000 1.412 33 W HN 1.362 nan 8.180 nan 0.000 0.490 34 A N 1.660 124.738 122.820 0.430 0.000 2.587 34 A HA 0.840 5.157 4.320 -0.006 0.000 0.293 34 A C -1.386 176.401 177.584 0.339 0.000 1.087 34 A CA -0.693 51.429 52.037 0.141 0.000 0.692 34 A CB 2.033 20.857 19.000 -0.294 0.000 1.291 34 A HN 0.407 nan 8.150 nan 0.000 0.407 35 S N -0.907 114.889 115.700 0.159 0.000 2.548 35 S HA 0.596 5.063 4.470 -0.006 0.000 0.286 35 S C -0.476 174.195 174.600 0.119 0.000 1.098 35 S CA -0.299 58.036 58.200 0.225 0.000 0.930 35 S CB 0.916 64.143 63.200 0.045 0.000 1.070 35 S HN 1.351 nan 8.310 nan 0.000 0.480 36 Y N 2.049 122.503 120.300 0.258 0.000 2.493 36 Y HA 0.665 5.211 4.550 -0.006 0.000 0.275 36 Y C 1.143 177.077 175.900 0.057 0.000 1.183 36 Y CA 0.115 58.301 58.100 0.144 0.000 1.258 36 Y CB -0.117 38.405 38.460 0.103 0.000 1.108 36 Y HN 0.794 nan 8.280 nan 0.000 0.521 37 G N -0.443 108.218 108.800 -0.232 0.000 4.259 37 G HA2 -0.012 3.944 3.960 -0.006 0.000 0.131 37 G HA3 -0.012 3.944 3.960 -0.006 0.000 0.131 37 G C -2.224 172.581 174.900 -0.159 0.000 2.033 37 G CA -0.362 44.646 45.100 -0.153 0.000 0.934 37 G HN 0.209 nan 8.290 nan 0.000 0.285 38 P HA 0.224 nan 4.420 nan 0.000 0.273 38 P C 1.115 178.353 177.300 -0.104 0.000 1.258 38 P CA 1.306 64.344 63.100 -0.104 0.000 0.802 38 P CB 0.347 32.031 31.700 -0.026 0.000 1.040 39 T N -3.967 110.523 114.554 -0.108 0.000 3.014 39 T HA -0.038 4.308 4.350 -0.006 0.000 0.263 39 T C 0.878 175.456 174.700 -0.203 0.000 1.078 39 T CA 0.251 62.276 62.100 -0.126 0.000 1.135 39 T CB -0.382 68.425 68.868 -0.102 0.000 0.895 39 T HN 0.404 nan 8.240 nan 0.000 0.480 40 Q N 1.612 121.239 119.800 -0.289 0.000 2.361 40 Q HA 0.132 4.468 4.340 -0.006 0.000 0.276 40 Q C -0.566 175.026 176.000 -0.680 0.000 1.022 40 Q CA 0.387 55.860 55.803 -0.551 0.000 0.898 40 Q CB 0.469 28.777 28.738 -0.717 0.000 1.246 40 Q HN 0.391 nan 8.270 nan 0.000 0.410 41 K N 2.833 122.856 120.400 -0.628 0.000 2.238 41 K HA 0.500 4.817 4.320 -0.006 0.000 0.239 41 K C -0.877 175.584 176.600 -0.232 0.000 0.987 41 K CA -0.728 55.406 56.287 -0.255 0.000 0.857 41 K CB 1.619 34.150 32.500 0.052 0.000 1.154 41 K HN 0.561 nan 8.250 nan 0.000 0.439 42 W N -0.314 121.268 121.300 0.469 0.000 3.031 42 W HA 0.338 4.995 4.660 -0.006 0.000 0.337 42 W C 0.110 176.957 176.519 0.546 0.000 1.187 42 W CA -0.994 56.660 57.345 0.516 0.000 1.166 42 W CB 1.848 31.529 29.460 0.368 0.000 1.437 42 W HN 0.780 nan 8.180 nan 0.000 0.551 43 G N 1.053 110.159 108.800 0.511 0.000 2.508 43 G HA2 0.289 4.246 3.960 -0.006 0.000 0.278 43 G HA3 0.289 4.246 3.960 -0.006 0.000 0.278 43 G C -1.825 173.099 174.900 0.040 0.000 1.389 43 G CA -0.774 44.368 45.100 0.069 0.000 1.050 43 G HN 0.088 nan 8.290 nan 0.000 0.522 44 P HA -0.071 nan 4.420 nan 0.000 0.226 44 P C 1.367 178.513 177.300 -0.256 0.000 1.146 44 P CA 1.101 63.656 63.100 -0.909 0.000 0.773 44 P CB 0.182 31.364 31.700 -0.863 0.000 0.772 45 Q N -1.223 118.535 119.800 -0.070 0.000 2.389 45 Q HA 0.200 4.536 4.340 -0.006 0.000 0.204 45 Q C 1.171 177.281 176.000 0.184 0.000 0.944 45 Q CA 0.630 56.469 55.803 0.060 0.000 0.908 45 Q CB -0.055 28.744 28.738 0.101 0.000 1.002 45 Q HN 0.214 nan 8.270 nan 0.000 0.493 46 G N 1.881 110.803 108.800 0.204 0.000 2.615 46 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.218 46 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.218 46 G C -1.144 173.764 174.900 0.013 0.000 1.339 46 G CA -0.246 44.950 45.100 0.159 0.000 0.884 46 G HN 0.281 nan 8.290 nan 0.000 0.559 47 D N 0.503 120.703 120.400 -0.333 0.000 2.454 47 D HA 0.394 5.030 4.640 -0.006 0.000 0.225 47 D C 1.886 177.811 176.300 -0.625 0.000 1.081 47 D CA -0.284 53.333 54.000 -0.638 0.000 0.864 47 D CB 0.557 40.673 40.800 -1.139 0.000 1.040 47 D HN 0.667 nan 8.370 nan 0.000 0.517 48 R N 2.700 122.722 120.500 -0.796 0.000 2.241 48 R HA -0.067 4.270 4.340 -0.006 0.000 0.224 48 R C 0.405 176.252 176.300 -0.754 0.000 1.101 48 R CA 1.032 56.228 56.100 -1.506 0.000 0.995 48 R CB -0.142 29.561 30.300 -0.995 0.000 0.870 48 R HN 0.380 nan 8.270 nan 0.000 0.463 49 E N 0.143 120.127 120.200 -0.359 0.000 2.479 49 E HA -0.009 4.338 4.350 -0.006 0.000 0.193 49 E C -0.469 176.088 176.600 -0.071 0.000 1.049 49 E CA -0.076 56.232 56.400 -0.153 0.000 0.870 49 E CB 0.105 29.786 29.700 -0.031 0.000 0.944 49 E HN 0.316 nan 8.360 nan 0.000 0.492 50 H N 2.155 121.064 119.070 -0.269 0.000 2.489 50 H HA 0.181 4.734 4.556 -0.006 0.000 0.322 50 H C -2.159 173.063 175.328 -0.177 0.000 1.091 50 H CA -2.709 53.198 56.048 -0.234 0.000 1.291 50 H CB 0.713 30.232 29.762 -0.405 0.000 1.436 50 H HN -0.118 nan 8.280 nan 0.000 0.480 51 P HA 0.016 nan 4.420 nan 0.000 0.269 51 P C -0.398 176.686 177.300 -0.360 0.000 1.209 51 P CA -0.233 62.658 63.100 -0.348 0.000 0.776 51 P CB 0.769 32.283 31.700 -0.310 0.000 0.876 52 D N 1.826 122.121 120.400 -0.175 0.000 2.352 52 D HA 0.023 4.659 4.640 -0.006 0.000 0.245 52 D C 0.191 176.421 176.300 -0.117 0.000 1.224 52 D CA 0.206 54.138 54.000 -0.114 0.000 0.879 52 D CB 0.295 41.071 40.800 -0.040 0.000 1.057 52 D HN 0.238 nan 8.370 nan 0.000 0.491 53 Q N 2.014 121.743 119.800 -0.117 0.000 2.189 53 Q HA 0.349 4.686 4.340 -0.006 0.000 0.221 53 Q C 0.515 176.507 176.000 -0.013 0.000 0.848 53 Q CA -0.268 55.488 55.803 -0.079 0.000 1.007 53 Q CB 0.954 29.633 28.738 -0.098 0.000 1.116 53 Q HN 0.689 nan 8.270 nan 0.000 0.481 54 G N 0.928 109.755 108.800 0.044 0.000 2.337 54 G HA2 -0.152 3.805 3.960 -0.006 0.000 0.134 54 G HA3 -0.152 3.805 3.960 -0.006 0.000 0.134 54 G C -0.374 174.596 174.900 0.117 0.000 1.052 54 G CA -0.707 44.470 45.100 0.129 0.000 0.737 54 G HN 0.181 nan 8.290 nan 0.000 0.485 55 L N 0.596 121.889 121.223 0.117 0.000 2.439 55 L HA 0.377 4.713 4.340 -0.006 0.000 0.269 55 L C 2.445 179.228 176.870 -0.145 0.000 1.179 55 L CA -0.280 54.553 54.840 -0.011 0.000 0.828 55 L CB 0.533 42.578 42.059 -0.023 0.000 1.106 55 L HN 0.389 nan 8.230 nan 0.000 0.467 56 I N -0.896 119.618 120.570 -0.094 0.000 2.567 56 I HA -0.111 4.056 4.170 -0.006 0.000 0.257 56 I C 0.831 176.805 176.117 -0.237 0.000 1.184 56 I CA 0.784 62.007 61.300 -0.129 0.000 1.451 56 I CB -0.166 37.829 38.000 -0.009 0.000 1.089 56 I HN 0.478 nan 8.210 nan 0.000 0.441 57 C N 2.198 121.357 119.300 -0.236 0.000 2.407 57 C HA 0.438 4.894 4.460 -0.006 0.000 0.328 57 C C 1.339 176.215 174.990 -0.189 0.000 1.137 57 C CA -0.632 58.249 59.018 -0.227 0.000 1.390 57 C CB 0.133 27.794 27.740 -0.131 0.000 1.989 57 C HN 0.382 nan 8.230 nan 0.000 0.432 58 H N 1.410 120.440 119.070 -0.066 0.000 2.546 58 H HA 0.023 4.575 4.556 -0.006 0.000 0.277 58 H C 0.859 176.122 175.328 -0.109 0.000 1.004 58 H CA 0.957 56.958 56.048 -0.078 0.000 1.231 58 H CB 0.118 29.845 29.762 -0.059 0.000 1.382 58 H HN 0.680 nan 8.280 nan 0.000 0.580 59 D N 0.173 120.554 120.400 -0.032 0.000 2.328 59 D HA 0.278 4.914 4.640 -0.006 0.000 0.221 59 D C 0.587 176.768 176.300 -0.198 0.000 1.072 59 D CA 0.155 54.096 54.000 -0.099 0.000 0.850 59 D CB 0.463 41.219 40.800 -0.073 0.000 0.922 59 D HN 0.321 nan 8.370 nan 0.000 0.516 60 A N -0.533 122.161 122.820 -0.210 0.000 2.486 60 A HA 0.635 4.951 4.320 -0.006 0.000 0.289 60 A C -0.887 176.530 177.584 -0.277 0.000 1.176 60 A CA -0.649 51.205 52.037 -0.306 0.000 0.757 60 A CB 0.877 19.762 19.000 -0.193 0.000 1.337 60 A HN -0.096 nan 8.150 nan 0.000 0.423 61 F N -0.301 119.591 119.950 -0.095 0.000 2.380 61 F HA 0.406 4.930 4.527 -0.005 0.000 0.325 61 F C 1.259 176.943 175.800 -0.194 0.000 1.136 61 F CA -0.898 57.024 58.000 -0.130 0.000 1.171 61 F CB 0.635 39.562 39.000 -0.120 0.000 1.230 61 F HN 0.588 nan 8.300 nan 0.000 0.554 62 C N 2.501 121.789 119.300 -0.020 0.000 2.590 62 C HA 0.401 4.857 4.460 -0.006 0.000 0.411 62 C C 1.297 176.095 174.990 -0.320 0.000 1.420 62 C CA 0.910 59.778 59.018 -0.249 0.000 1.643 62 C CB -1.420 26.110 27.740 -0.351 0.000 2.528 62 C HN 1.177 nan 8.230 nan 0.000 0.606 63 G N 4.170 112.698 108.800 -0.453 0.000 2.157 63 G HA2 0.047 4.004 3.960 -0.006 0.000 0.248 63 G HA3 0.047 4.004 3.960 -0.006 0.000 0.248 63 G C 0.181 174.961 174.900 -0.199 0.000 0.979 63 G CA 0.244 45.034 45.100 -0.517 0.000 0.650 63 G HN 1.714 nan 8.290 nan 0.000 0.529 64 A N -0.365 122.365 122.820 -0.150 0.000 2.304 64 A HA 0.789 5.105 4.320 -0.006 0.000 0.271 64 A C 0.352 177.965 177.584 0.049 0.000 1.091 64 A CA -0.160 51.874 52.037 -0.004 0.000 0.812 64 A CB 0.910 19.889 19.000 -0.035 0.000 1.056 64 A HN 1.449 nan 8.150 nan 0.000 0.489 65 L N 2.518 123.785 121.223 0.073 0.000 2.367 65 L HA 0.512 4.848 4.340 -0.006 0.000 0.275 65 L C 0.213 177.090 176.870 0.011 0.000 1.129 65 L CA 0.563 55.485 54.840 0.136 0.000 0.839 65 L CB 0.785 42.858 42.059 0.022 0.000 1.133 65 L HN 0.853 nan 8.230 nan 0.000 0.453 66 V N 3.042 122.973 119.914 0.029 0.000 3.084 66 V HA 0.801 4.917 4.120 -0.006 0.000 0.311 66 V C -0.571 175.505 176.094 -0.029 0.000 1.311 66 V CA -0.612 61.666 62.300 -0.038 0.000 1.062 66 V CB 1.864 33.655 31.823 -0.054 0.000 1.113 66 V HN 1.049 nan 8.190 nan 0.000 0.468 67 M N -0.418 119.142 119.600 -0.067 0.000 2.603 67 M HA 0.721 5.197 4.480 -0.006 0.000 0.275 67 M C -1.791 174.466 176.300 -0.072 0.000 1.226 67 M CA -0.751 54.505 55.300 -0.073 0.000 0.870 67 M CB 2.442 34.971 32.600 -0.118 0.000 1.716 67 M HN 0.623 nan 8.290 nan 0.000 0.482 68 K N 1.693 122.054 120.400 -0.064 0.000 2.318 68 K HA 0.753 5.070 4.320 -0.006 0.000 0.249 68 K C -1.493 175.075 176.600 -0.053 0.000 0.942 68 K CA -0.676 55.578 56.287 -0.054 0.000 0.808 68 K CB 2.857 35.332 32.500 -0.042 0.000 1.189 68 K HN 0.675 nan 8.250 nan 0.000 0.428 69 I N 2.643 123.189 120.570 -0.039 0.000 2.354 69 I HA 0.196 4.362 4.170 -0.006 0.000 0.286 69 I C 0.990 177.104 176.117 -0.004 0.000 1.007 69 I CA -0.137 61.151 61.300 -0.019 0.000 1.167 69 I CB 1.001 38.980 38.000 -0.035 0.000 1.320 69 I HN 0.988 nan 8.210 nan 0.000 0.458 70 G N 6.513 115.314 108.800 0.001 0.000 2.685 70 G HA2 -0.363 3.593 3.960 -0.006 0.000 0.329 70 G HA3 -0.363 3.593 3.960 -0.006 0.000 0.329 70 G C 0.745 175.641 174.900 -0.007 0.000 1.271 70 G CA 0.517 45.618 45.100 0.002 0.000 1.003 70 G HN 0.657 nan 8.290 nan 0.000 0.549 71 N N 1.961 120.659 118.700 -0.003 0.000 2.449 71 N HA 0.130 4.866 4.740 -0.006 0.000 0.191 71 N C 1.414 176.918 175.510 -0.011 0.000 1.161 71 N CA 0.990 54.035 53.050 -0.007 0.000 0.863 71 N CB 0.068 38.553 38.487 -0.004 0.000 0.980 71 N HN 0.869 nan 8.380 nan 0.000 0.458 72 S N -0.436 115.257 115.700 -0.012 0.000 2.596 72 S HA 0.349 4.816 4.470 -0.006 0.000 0.260 72 S C 0.936 175.524 174.600 -0.021 0.000 1.336 72 S CA -0.563 57.629 58.200 -0.014 0.000 0.993 72 S CB 1.087 64.278 63.200 -0.015 0.000 0.923 72 S HN 0.152 nan 8.310 nan 0.000 0.567 73 G N 0.592 109.380 108.800 -0.021 0.000 2.599 73 G HA2 0.452 4.409 3.960 -0.006 0.000 0.264 73 G HA3 0.452 4.409 3.960 -0.006 0.000 0.264 73 G C 0.254 175.131 174.900 -0.038 0.000 1.200 73 G CA -0.258 44.824 45.100 -0.030 0.000 0.896 73 G HN 1.149 nan 8.290 nan 0.000 0.536 74 T N -1.659 112.863 114.554 -0.054 0.000 2.940 74 T HA 0.418 4.764 4.350 -0.006 0.000 0.309 74 T C 0.099 174.763 174.700 -0.061 0.000 1.056 74 T CA -0.039 62.024 62.100 -0.062 0.000 1.137 74 T CB 0.600 69.422 68.868 -0.077 0.000 0.976 74 T HN 0.293 nan 8.240 nan 0.000 0.547 75 I N 3.650 124.177 120.570 -0.072 0.000 2.498 75 I HA 0.377 4.543 4.170 -0.006 0.000 0.290 75 I C -2.479 173.564 176.117 -0.123 0.000 1.032 75 I CA -3.084 58.168 61.300 -0.079 0.000 1.073 75 I CB 2.422 40.376 38.000 -0.076 0.000 1.251 75 I HN 0.425 nan 8.210 nan 0.000 0.426 76 P HA 0.081 nan 4.420 nan 0.000 0.267 76 P C 0.313 177.497 177.300 -0.193 0.000 1.205 76 P CA -0.019 62.996 63.100 -0.141 0.000 0.765 76 P CB 1.107 32.728 31.700 -0.132 0.000 0.828 77 V N 1.727 121.532 119.914 -0.182 0.000 2.908 77 V HA -0.015 4.101 4.120 -0.006 0.000 0.240 77 V C 1.184 177.178 176.094 -0.167 0.000 1.117 77 V CA 0.545 62.719 62.300 -0.211 0.000 1.133 77 V CB -0.882 30.834 31.823 -0.178 0.000 0.857 77 V HN 0.626 nan 8.190 nan 0.000 0.478 78 N N 0.808 119.420 118.700 -0.146 0.000 1.241 78 N HA -0.302 4.434 4.740 -0.006 0.000 0.135 78 N C 1.498 176.898 175.510 -0.183 0.000 0.723 78 N CA 2.956 55.917 53.050 -0.147 0.000 0.950 78 N CB -1.448 36.973 38.487 -0.110 0.000 1.215 78 N HN 0.572 nan 8.380 nan 0.000 0.520 79 T N -1.330 113.137 114.554 -0.145 0.000 3.085 79 T HA 0.441 4.787 4.350 -0.006 0.000 0.263 79 T C 1.025 175.658 174.700 -0.111 0.000 1.127 79 T CA 1.408 63.420 62.100 -0.147 0.000 1.103 79 T CB -0.104 68.700 68.868 -0.106 0.000 0.921 79 T HN 1.221 nan 8.240 nan 0.000 0.510 80 G N 0.299 109.036 108.800 -0.105 0.000 2.359 80 G HA2 0.359 4.315 3.960 -0.006 0.000 0.303 80 G HA3 0.359 4.315 3.960 -0.006 0.000 0.303 80 G C -2.156 172.695 174.900 -0.082 0.000 1.293 80 G CA -1.014 44.038 45.100 -0.080 0.000 0.964 80 G HN 0.456 nan 8.290 nan 0.000 0.531 81 L N -0.738 120.452 121.223 -0.056 0.000 2.422 81 L HA 0.745 5.081 4.340 -0.006 0.000 0.264 81 L C -1.127 175.841 176.870 0.164 0.000 0.984 81 L CA -0.771 54.056 54.840 -0.022 0.000 0.819 81 L CB 2.529 44.408 42.059 -0.300 0.000 1.330 81 L HN 0.589 nan 8.230 nan 0.000 0.410 82 F N 2.625 122.622 119.950 0.078 0.000 2.426 82 F HA 0.506 5.028 4.527 -0.007 0.000 0.348 82 F C 0.606 176.497 175.800 0.151 0.000 1.124 82 F CA -0.475 57.581 58.000 0.094 0.000 1.008 82 F CB 0.842 39.880 39.000 0.062 0.000 1.139 82 F HN 0.475 nan 8.300 nan 0.000 0.452 83 R N 3.646 123.971 120.500 -0.292 0.000 3.092 83 R HA -0.270 4.066 4.340 -0.006 0.000 0.245 83 R C -1.434 174.926 176.300 0.100 0.000 0.881 83 R CA 0.738 56.731 56.100 -0.177 0.000 0.614 83 R CB -1.260 28.829 30.300 -0.353 0.000 1.128 83 R HN 0.698 nan 8.270 nan 0.000 0.483 84 W N 0.867 122.155 121.300 -0.019 0.000 2.512 84 W HA 0.545 5.206 4.660 0.002 0.000 0.335 84 W C -0.541 176.013 176.519 0.059 0.000 1.088 84 W CA -0.562 56.798 57.345 0.025 0.000 1.236 84 W CB 1.207 30.682 29.460 0.024 0.000 1.307 84 W HN -0.044 nan 8.180 nan 0.000 0.567 85 V N 5.047 124.569 119.914 -0.653 0.000 2.656 85 V HA 0.694 4.811 4.120 -0.006 0.000 0.307 85 V C 0.232 175.544 176.094 -1.303 0.000 1.051 85 V CA -1.202 60.758 62.300 -0.566 0.000 0.893 85 V CB 0.951 32.594 31.823 -0.300 0.000 0.999 85 V HN 0.770 nan 8.190 nan 0.000 0.426 86 A N 5.513 127.788 122.820 -0.908 0.000 2.332 86 A HA 0.765 5.081 4.320 -0.006 0.000 0.258 86 A C -2.293 175.017 177.584 -0.456 0.000 1.087 86 A CA -1.125 50.375 52.037 -0.895 0.000 0.802 86 A CB -0.296 18.256 19.000 -0.747 0.000 1.042 86 A HN 0.707 nan 8.150 nan 0.000 0.489 87 P HA 0.061 nan 4.420 nan 0.000 0.269 87 P C -0.425 176.815 177.300 -0.101 0.000 1.217 87 P CA -0.361 62.643 63.100 -0.160 0.000 0.783 87 P CB 0.251 31.896 31.700 -0.091 0.000 0.898 88 N N 2.895 121.555 118.700 -0.066 0.000 2.294 88 N HA -0.085 4.651 4.740 -0.006 0.000 0.248 88 N C 0.606 176.106 175.510 -0.018 0.000 1.242 88 N CA 0.786 53.817 53.050 -0.032 0.000 0.848 88 N CB -0.601 37.870 38.487 -0.027 0.000 1.084 88 N HN 0.437 nan 8.380 nan 0.000 0.457 89 N N -1.363 117.339 118.700 0.003 0.000 2.882 89 N HA -0.164 4.572 4.740 -0.006 0.000 0.249 89 N C -1.300 174.217 175.510 0.012 0.000 1.079 89 N CA 0.391 53.447 53.050 0.009 0.000 0.800 89 N CB -1.099 37.388 38.487 0.000 0.000 1.124 89 N HN 0.179 nan 8.380 nan 0.000 0.557 90 V N 1.678 121.601 119.914 0.014 0.000 2.409 90 V HA 0.510 4.626 4.120 -0.006 0.000 0.291 90 V C 0.355 176.494 176.094 0.076 0.000 1.020 90 V CA -0.303 61.998 62.300 0.002 0.000 0.848 90 V CB 1.795 33.579 31.823 -0.065 0.000 0.990 90 V HN 0.267 nan 8.190 nan 0.000 0.430 91 Q N 3.918 123.777 119.800 0.097 0.000 2.647 91 Q HA 0.749 5.085 4.340 -0.006 0.000 0.283 91 Q C -0.342 175.726 176.000 0.114 0.000 0.943 91 Q CA -0.337 55.579 55.803 0.188 0.000 0.813 91 Q CB 2.354 31.186 28.738 0.156 0.000 1.477 91 Q HN 1.290 nan 8.270 nan 0.000 0.393 92 G N 0.074 108.950 108.800 0.127 0.000 2.373 92 G HA2 0.376 4.332 3.960 -0.006 0.000 0.634 92 G HA3 0.376 4.332 3.960 -0.006 0.000 0.634 92 G C -0.995 173.944 174.900 0.065 0.000 1.267 92 G CA -0.350 44.791 45.100 0.068 0.000 1.008 92 G HN 1.311 nan 8.290 nan 0.000 0.497 93 A N -0.398 122.432 122.820 0.016 0.000 2.488 93 A HA 0.597 4.914 4.320 -0.006 0.000 0.249 93 A C 0.740 178.303 177.584 -0.035 0.000 1.083 93 A CA 0.082 52.108 52.037 -0.018 0.000 0.768 93 A CB -0.151 18.825 19.000 -0.040 0.000 1.017 93 A HN 1.069 nan 8.150 nan 0.000 0.496 94 I N 2.666 123.197 120.570 -0.064 0.000 2.396 94 I HA 0.142 4.309 4.170 -0.006 0.000 0.289 94 I C 0.306 176.326 176.117 -0.162 0.000 1.056 94 I CA 0.329 61.570 61.300 -0.099 0.000 1.365 94 I CB 0.834 38.771 38.000 -0.105 0.000 1.407 94 I HN 0.546 nan 8.210 nan 0.000 0.509 95 T N 7.619 122.101 114.554 -0.120 0.000 2.824 95 T HA 0.572 4.918 4.350 -0.006 0.000 0.280 95 T C -0.172 174.473 174.700 -0.093 0.000 0.995 95 T CA -0.508 61.521 62.100 -0.117 0.000 1.009 95 T CB 1.216 70.038 68.868 -0.076 0.000 0.955 95 T HN 0.290 nan 8.240 nan 0.000 0.452 96 L N 4.269 125.445 121.223 -0.077 0.000 2.313 96 L HA 0.652 4.988 4.340 -0.006 0.000 0.283 96 L C -0.737 176.171 176.870 0.063 0.000 1.013 96 L CA -0.755 54.081 54.840 -0.008 0.000 0.816 96 L CB 1.129 43.198 42.059 0.017 0.000 1.236 96 L HN 0.517 nan 8.230 nan 0.000 0.419 97 I N 2.137 122.766 120.570 0.098 0.000 2.582 97 I HA 0.264 4.430 4.170 -0.006 0.000 0.292 97 I C -0.817 175.457 176.117 0.262 0.000 1.066 97 I CA -0.810 60.586 61.300 0.160 0.000 1.053 97 I CB 2.093 40.155 38.000 0.104 0.000 1.241 97 I HN 0.327 nan 8.210 nan 0.000 0.421 98 Y N 4.723 125.147 120.300 0.207 0.000 2.544 98 Y HA 0.076 4.622 4.550 -0.006 0.000 0.330 98 Y C 0.546 176.570 175.900 0.207 0.000 1.136 98 Y CA 0.190 58.422 58.100 0.220 0.000 1.417 98 Y CB 0.302 38.868 38.460 0.175 0.000 1.229 98 Y HN 0.533 nan 8.280 nan 0.000 0.532 99 N N 4.985 123.545 118.700 -0.234 0.000 2.405 99 N HA 0.134 4.871 4.740 -0.006 0.000 0.260 99 N C -1.369 173.958 175.510 -0.304 0.000 1.152 99 N CA 0.262 53.203 53.050 -0.181 0.000 0.948 99 N CB 0.163 38.543 38.487 -0.177 0.000 1.111 99 N HN 0.727 nan 8.380 nan 0.000 0.485 100 D N 1.139 121.445 120.400 -0.156 0.000 2.643 100 D HA 0.320 4.957 4.640 -0.006 0.000 0.283 100 D C -1.115 175.123 176.300 -0.103 0.000 1.242 100 D CA -0.485 53.349 54.000 -0.275 0.000 0.863 100 D CB 1.585 41.964 40.800 -0.701 0.000 1.382 100 D HN 0.076 nan 8.370 nan 0.000 0.444 101 V N 2.563 122.423 119.914 -0.090 0.000 2.508 101 V HA 0.282 4.399 4.120 -0.006 0.000 0.281 101 V C -1.910 174.290 176.094 0.177 0.000 1.041 101 V CA -1.065 61.256 62.300 0.035 0.000 1.016 101 V CB 0.816 32.650 31.823 0.018 0.000 0.984 101 V HN 0.441 nan 8.190 nan 0.000 0.478 102 P HA 0.136 nan 4.420 nan 0.000 0.262 102 P C 0.964 178.384 177.300 0.199 0.000 1.182 102 P CA 1.392 64.639 63.100 0.244 0.000 0.761 102 P CB 0.393 32.165 31.700 0.120 0.000 0.795 103 G N 2.460 111.402 108.800 0.238 0.000 2.176 103 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.253 103 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.253 103 G C 0.638 175.650 174.900 0.187 0.000 0.979 103 G CA 0.493 45.696 45.100 0.172 0.000 0.641 103 G HN 0.702 nan 8.290 nan 0.000 0.530 104 T N -3.139 111.560 114.554 0.240 0.000 3.085 104 T HA 0.382 4.728 4.350 -0.006 0.000 0.264 104 T C 1.472 176.260 174.700 0.146 0.000 1.019 104 T CA 0.602 62.788 62.100 0.143 0.000 0.910 104 T CB -0.071 68.840 68.868 0.071 0.000 1.059 104 T HN 0.244 nan 8.240 nan 0.000 0.542 105 Y N 1.763 122.113 120.300 0.083 0.000 2.561 105 Y HA 0.313 4.859 4.550 -0.006 0.000 0.291 105 Y C 2.518 178.446 175.900 0.045 0.000 1.141 105 Y CA 0.298 58.446 58.100 0.080 0.000 1.303 105 Y CB -0.482 38.020 38.460 0.069 0.000 1.015 105 Y HN 0.426 nan 8.280 nan 0.000 0.547 106 G N -0.037 108.864 108.800 0.170 0.000 2.422 106 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.218 106 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.218 106 G C 1.546 176.484 174.900 0.064 0.000 1.140 106 G CA 0.813 45.973 45.100 0.100 0.000 0.775 106 G HN 0.272 nan 8.290 nan 0.000 0.545 107 N N 0.913 119.649 118.700 0.060 0.000 2.515 107 N HA 0.007 4.743 4.740 -0.006 0.000 0.185 107 N C 0.327 175.842 175.510 0.008 0.000 1.109 107 N CA -0.032 53.037 53.050 0.031 0.000 0.903 107 N CB -0.140 38.367 38.487 0.034 0.000 0.969 107 N HN 0.184 nan 8.380 nan 0.000 0.450 108 N N 0.379 119.085 118.700 0.009 0.000 2.453 108 N HA 0.076 4.812 4.740 -0.006 0.000 0.253 108 N C 0.076 175.531 175.510 -0.092 0.000 1.252 108 N CA 0.211 53.229 53.050 -0.053 0.000 0.917 108 N CB 0.698 39.123 38.487 -0.104 0.000 1.117 108 N HN 0.120 nan 8.380 nan 0.000 0.442 109 S N -1.431 114.189 115.700 -0.134 0.000 2.618 109 S HA 0.870 5.336 4.470 -0.006 0.000 0.277 109 S C 0.223 174.732 174.600 -0.151 0.000 1.138 109 S CA -0.247 57.885 58.200 -0.114 0.000 0.844 109 S CB 1.617 64.777 63.200 -0.067 0.000 1.127 109 S HN 0.927 nan 8.310 nan 0.000 0.474 110 G N 0.799 109.535 108.800 -0.106 0.000 2.750 110 G HA2 0.274 4.230 3.960 -0.006 0.000 0.228 110 G HA3 0.274 4.230 3.960 -0.006 0.000 0.228 110 G C -0.204 174.584 174.900 -0.187 0.000 1.367 110 G CA -0.010 45.038 45.100 -0.087 0.000 0.871 110 G HN 2.395 nan 8.290 nan 0.000 0.560 111 S N -1.760 113.843 115.700 -0.161 0.000 2.611 111 S HA 0.748 5.214 4.470 -0.006 0.000 0.268 111 S C -1.290 173.252 174.600 -0.096 0.000 1.156 111 S CA -0.937 57.136 58.200 -0.211 0.000 0.817 111 S CB 1.851 65.018 63.200 -0.055 0.000 1.122 111 S HN 1.333 nan 8.310 nan 0.000 0.466 112 F N 1.460 121.459 119.950 0.081 0.000 2.436 112 F HA 0.702 5.226 4.527 -0.006 0.000 0.340 112 F C 0.894 176.725 175.800 0.052 0.000 1.113 112 F CA -1.217 56.819 58.000 0.061 0.000 1.022 112 F CB 1.888 40.945 39.000 0.095 0.000 1.128 112 F HN 0.677 nan 8.300 nan 0.000 0.466 113 S N 2.638 118.461 115.700 0.205 0.000 2.465 113 S HA 0.634 5.100 4.470 -0.006 0.000 0.279 113 S C -0.847 173.809 174.600 0.093 0.000 1.201 113 S CA -0.427 57.832 58.200 0.100 0.000 1.053 113 S CB 0.065 63.288 63.200 0.038 0.000 0.953 113 S HN 0.365 nan 8.310 nan 0.000 0.488 114 V N 6.718 126.697 119.914 0.109 0.000 2.444 114 V HA 0.464 4.581 4.120 -0.006 0.000 0.294 114 V C -0.159 176.012 176.094 0.129 0.000 1.022 114 V CA -1.143 61.257 62.300 0.167 0.000 0.850 114 V CB 1.741 33.761 31.823 0.328 0.000 0.992 114 V HN 0.794 nan 8.190 nan 0.000 0.426 115 N N 4.532 123.291 118.700 0.100 0.000 2.438 115 N HA 0.639 5.375 4.740 -0.006 0.000 0.282 115 N C -1.017 174.602 175.510 0.182 0.000 1.037 115 N CA -0.279 52.836 53.050 0.109 0.000 0.942 115 N CB 2.400 40.914 38.487 0.045 0.000 1.136 115 N HN 0.573 nan 8.380 nan 0.000 0.481 116 I N 0.699 121.426 120.570 0.261 0.000 2.498 116 I HA 0.458 4.624 4.170 -0.006 0.000 0.290 116 I C 0.458 176.675 176.117 0.166 0.000 1.032 116 I CA -0.860 60.561 61.300 0.202 0.000 1.073 116 I CB 2.201 40.330 38.000 0.216 0.000 1.251 116 I HN 0.375 nan 8.210 nan 0.000 0.426 117 G N 4.667 113.531 108.800 0.108 0.000 2.563 117 G HA2 0.572 4.528 3.960 -0.006 0.000 0.302 117 G HA3 0.572 4.528 3.960 -0.006 0.000 0.302 117 G C -1.221 173.719 174.900 0.067 0.000 1.301 117 G CA -0.710 44.439 45.100 0.082 0.000 0.965 117 G HN 0.470 nan 8.290 nan 0.000 0.480 118 K N 1.091 121.520 120.400 0.049 0.000 2.143 118 K HA 0.360 4.676 4.320 -0.006 0.000 0.272 118 K C -0.800 175.803 176.600 0.005 0.000 1.001 118 K CA -0.650 55.654 56.287 0.029 0.000 0.915 118 K CB 1.424 33.925 32.500 0.003 0.000 1.047 118 K HN 0.446 nan 8.250 nan 0.000 0.458 119 D N 1.408 121.802 120.400 -0.010 0.000 2.440 119 D HA 0.055 4.691 4.640 -0.006 0.000 0.258 119 D C -0.086 176.194 176.300 -0.033 0.000 1.092 119 D CA -0.548 53.431 54.000 -0.035 0.000 1.016 119 D CB 0.846 41.600 40.800 -0.076 0.000 1.141 119 D HN 0.355 nan 8.370 nan 0.000 0.552 120 Q N 0.192 119.971 119.800 -0.036 0.000 2.315 120 Q HA 0.194 4.530 4.340 -0.006 0.000 0.289 120 Q C -0.387 175.594 176.000 -0.032 0.000 1.044 120 Q CA 0.488 56.273 55.803 -0.030 0.000 0.920 120 Q CB 0.402 29.125 28.738 -0.025 0.000 1.214 120 Q HN 0.539 nan 8.270 nan 0.000 0.392 121 S N 0.000 115.682 115.700 -0.030 0.000 2.498 121 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 121 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 121 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517