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 1hbr_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLTAEDKKLI QQAWEKAASH QEEFGAEALT RMFTTYPQTK TYFPHFDLSP DATA SEQUENCE GSDQVRGHGK KVLGALGNAV KNVDNLSQAM AELSNLHAYN LRVDPVNFKL DATA SEQUENCE LSQCIQVVLA VHMGKDYTPE VHAAFDKFLS AVSAVLAEKY R 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 L N 2.877 124.100 121.223 -0.001 0.000 2.660 2 L HA 0.245 4.582 4.340 -0.005 0.000 0.272 2 L C 1.037 177.911 176.870 0.007 0.000 1.194 2 L CA 0.802 55.648 54.840 0.011 0.000 0.945 2 L CB 0.731 42.805 42.059 0.025 0.000 1.212 2 L HN 0.966 nan 8.230 nan 0.000 0.490 3 T N 2.462 117.021 114.554 0.008 0.000 2.771 3 T HA 0.318 4.665 4.350 -0.005 0.000 0.290 3 T C 1.107 175.810 174.700 0.005 0.000 1.005 3 T CA 0.170 62.272 62.100 0.005 0.000 0.944 3 T CB 1.457 70.328 68.868 0.004 0.000 1.147 3 T HN 0.732 nan 8.240 nan 0.000 0.534 4 A N 0.125 122.948 122.820 0.004 0.000 1.854 4 A HA 0.019 4.336 4.320 -0.005 0.000 0.214 4 A C 2.195 179.782 177.584 0.005 0.000 1.192 4 A CA 1.475 53.514 52.037 0.003 0.000 0.611 4 A CB -0.816 18.185 19.000 0.003 0.000 0.832 4 A HN 0.929 nan 8.150 nan 0.000 0.442 5 E N 0.291 120.495 120.200 0.006 0.000 2.077 5 E HA -0.225 4.122 4.350 -0.005 0.000 0.193 5 E C 1.290 177.898 176.600 0.013 0.000 0.989 5 E CA 1.474 57.879 56.400 0.009 0.000 0.800 5 E CB -0.246 29.459 29.700 0.008 0.000 0.746 5 E HN 0.654 nan 8.360 nan 0.000 0.452 6 D N 0.622 121.031 120.400 0.014 0.000 2.149 6 D HA -0.191 4.446 4.640 -0.005 0.000 0.198 6 D C 1.807 178.114 176.300 0.011 0.000 0.990 6 D CA 0.888 54.901 54.000 0.022 0.000 0.839 6 D CB -0.236 40.581 40.800 0.028 0.000 0.948 6 D HN 0.178 nan 8.370 nan 0.000 0.460 7 K N 0.843 121.242 120.400 -0.002 0.000 2.152 7 K HA -0.165 4.152 4.320 -0.005 0.000 0.206 7 K C 2.521 179.114 176.600 -0.011 0.000 1.048 7 K CA 1.771 58.045 56.287 -0.023 0.000 0.933 7 K CB -0.056 32.435 32.500 -0.014 0.000 0.721 7 K HN 0.161 nan 8.250 nan 0.000 0.447 8 K N 1.168 121.573 120.400 0.009 0.000 2.062 8 K HA -0.026 4.291 4.320 -0.005 0.000 0.205 8 K C 1.945 178.568 176.600 0.038 0.000 1.051 8 K CA 0.991 57.291 56.287 0.022 0.000 0.941 8 K CB -0.791 31.721 32.500 0.020 0.000 0.719 8 K HN 0.064 nan 8.250 nan 0.000 0.440 9 L N 0.660 121.909 121.223 0.043 0.000 1.994 9 L HA -0.087 4.250 4.340 -0.005 0.000 0.208 9 L C 2.861 179.802 176.870 0.118 0.000 1.071 9 L CA 1.749 56.630 54.840 0.068 0.000 0.745 9 L CB -0.561 41.538 42.059 0.066 0.000 0.892 9 L HN 0.558 nan 8.230 nan 0.000 0.431 10 I N -2.779 117.861 120.570 0.116 0.000 2.454 10 I HA -0.271 3.896 4.170 -0.005 0.000 0.254 10 I C 2.337 178.550 176.117 0.160 0.000 1.156 10 I CA 1.330 62.739 61.300 0.181 0.000 1.433 10 I CB -0.409 37.495 38.000 -0.160 0.000 1.082 10 I HN 0.330 nan 8.210 nan 0.000 0.432 11 Q N 1.086 120.940 119.800 0.090 0.000 2.187 11 Q HA -0.201 4.136 4.340 -0.005 0.000 0.199 11 Q C 2.395 178.500 176.000 0.176 0.000 0.957 11 Q CA 1.577 57.460 55.803 0.134 0.000 0.857 11 Q CB -0.009 28.771 28.738 0.070 0.000 0.929 11 Q HN 0.769 nan 8.270 nan 0.000 0.453 12 Q N -1.219 118.655 119.800 0.123 0.000 2.389 12 Q HA 0.035 4.372 4.340 -0.005 0.000 0.204 12 Q C 1.539 177.590 176.000 0.085 0.000 0.944 12 Q CA 0.837 56.694 55.803 0.089 0.000 0.908 12 Q CB 0.086 28.859 28.738 0.059 0.000 1.002 12 Q HN 0.300 nan 8.270 nan 0.000 0.493 13 A N 0.911 123.806 122.820 0.125 0.000 1.935 13 A HA -0.089 4.228 4.320 -0.005 0.000 0.214 13 A C 1.777 179.426 177.584 0.109 0.000 1.178 13 A CA 0.600 52.674 52.037 0.061 0.000 0.640 13 A CB -1.209 17.790 19.000 -0.001 0.000 0.825 13 A HN 0.750 nan 8.150 nan 0.000 0.447 14 W N 1.264 122.594 121.300 0.050 0.000 2.379 14 W HA -0.143 4.515 4.660 -0.003 0.000 0.307 14 W C 1.599 178.153 176.519 0.058 0.000 1.200 14 W CA 1.599 58.995 57.345 0.084 0.000 1.297 14 W CB -0.121 29.386 29.460 0.078 0.000 1.140 14 W HN 0.476 nan 8.180 nan 0.000 0.507 15 E N 0.490 120.665 120.200 -0.041 0.000 2.233 15 E HA -0.304 4.043 4.350 -0.005 0.000 0.199 15 E C 1.820 178.288 176.600 -0.220 0.000 1.004 15 E CA 1.571 57.879 56.400 -0.154 0.000 0.819 15 E CB -0.275 29.413 29.700 -0.021 0.000 0.738 15 E HN 0.087 nan 8.360 nan 0.000 0.478 16 K N 1.151 121.450 120.400 -0.167 0.000 2.076 16 K HA 0.011 4.328 4.320 -0.005 0.000 0.204 16 K C 1.835 178.314 176.600 -0.203 0.000 1.051 16 K CA 1.381 57.580 56.287 -0.147 0.000 0.949 16 K CB -0.391 32.068 32.500 -0.069 0.000 0.726 16 K HN 0.040 nan 8.250 nan 0.000 0.443 17 A N 0.763 123.450 122.820 -0.223 0.000 1.929 17 A HA 0.115 4.432 4.320 -0.005 0.000 0.216 17 A C 2.331 179.529 177.584 -0.643 0.000 1.176 17 A CA 1.630 53.559 52.037 -0.181 0.000 0.628 17 A CB -1.000 17.989 19.000 -0.018 0.000 0.816 17 A HN 0.389 nan 8.150 nan 0.000 0.444 18 A N 0.466 122.603 122.820 -1.138 0.000 2.093 18 A HA -0.141 4.176 4.320 -0.005 0.000 0.222 18 A C 2.199 179.535 177.584 -0.413 0.000 1.162 18 A CA 2.256 53.713 52.037 -0.965 0.000 0.655 18 A CB -0.767 17.667 19.000 -0.943 0.000 0.805 18 A HN 1.017 nan 8.150 nan 0.000 0.461 19 S N -2.426 113.101 115.700 -0.289 0.000 2.556 19 S HA 0.180 4.647 4.470 -0.005 0.000 0.216 19 S C 0.409 174.833 174.600 -0.292 0.000 0.970 19 S CA 0.243 58.339 58.200 -0.174 0.000 0.912 19 S CB -0.219 62.943 63.200 -0.063 0.000 0.790 19 S HN 0.637 nan 8.310 nan 0.000 0.504 20 H N 0.592 119.289 119.070 -0.622 0.000 2.885 20 H HA 0.397 4.950 4.556 -0.005 0.000 0.237 20 H C 1.152 176.114 175.328 -0.610 0.000 1.229 20 H CA -0.704 54.872 56.048 -0.786 0.000 0.947 20 H CB -0.226 28.601 29.762 -1.560 0.000 2.223 20 H HN 0.245 nan 8.280 nan 0.000 0.628 21 Q N 0.724 120.385 119.800 -0.232 0.000 2.082 21 Q HA -0.269 4.068 4.340 -0.005 0.000 0.211 21 Q C 1.633 177.644 176.000 0.018 0.000 1.002 21 Q CA 2.135 57.914 55.803 -0.040 0.000 0.868 21 Q CB 0.147 28.899 28.738 0.023 0.000 0.931 21 Q HN 0.587 nan 8.270 nan 0.000 0.414 22 E N 0.121 120.304 120.200 -0.028 0.000 2.058 22 E HA -0.232 4.115 4.350 -0.005 0.000 0.194 22 E C 1.788 178.408 176.600 0.033 0.000 0.997 22 E CA 1.473 57.876 56.400 0.005 0.000 0.801 22 E CB 0.195 29.879 29.700 -0.027 0.000 0.746 22 E HN 0.308 nan 8.360 nan 0.000 0.450 23 E N -0.125 120.074 120.200 -0.002 0.000 2.028 23 E HA -0.135 4.212 4.350 -0.005 0.000 0.190 23 E C 1.838 178.585 176.600 0.245 0.000 0.984 23 E CA 0.914 57.358 56.400 0.073 0.000 0.800 23 E CB -0.279 29.425 29.700 0.007 0.000 0.758 23 E HN 0.210 nan 8.360 nan 0.000 0.448 24 F N 0.902 120.860 119.950 0.013 0.000 2.134 24 F HA -0.012 4.512 4.527 -0.005 0.000 0.299 24 F C 2.415 178.243 175.800 0.047 0.000 1.097 24 F CA 1.335 59.349 58.000 0.022 0.000 1.264 24 F CB -1.384 37.613 39.000 -0.004 0.000 1.001 24 F HN 0.140 nan 8.300 nan 0.000 0.479 25 G N -0.534 108.419 108.800 0.256 0.000 2.421 25 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.216 25 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.216 25 G C 1.926 176.895 174.900 0.115 0.000 1.171 25 G CA 1.109 46.305 45.100 0.160 0.000 0.775 25 G HN 0.453 nan 8.290 nan 0.000 0.543 26 A N 0.508 123.401 122.820 0.120 0.000 1.902 26 A HA -0.030 4.287 4.320 -0.005 0.000 0.217 26 A C 2.163 179.806 177.584 0.098 0.000 1.181 26 A CA 2.014 54.115 52.037 0.107 0.000 0.623 26 A CB -0.458 18.600 19.000 0.096 0.000 0.818 26 A HN 0.467 nan 8.150 nan 0.000 0.443 27 E N -0.263 120.006 120.200 0.115 0.000 2.106 27 E HA -0.098 4.249 4.350 -0.005 0.000 0.192 27 E C 2.180 178.802 176.600 0.036 0.000 0.984 27 E CA 0.845 57.299 56.400 0.089 0.000 0.806 27 E CB -0.213 29.567 29.700 0.132 0.000 0.750 27 E HN 0.552 nan 8.360 nan 0.000 0.458 28 A N 0.836 123.677 122.820 0.035 0.000 1.858 28 A HA -0.190 4.127 4.320 -0.005 0.000 0.216 28 A C 2.058 179.599 177.584 -0.072 0.000 1.190 28 A CA 1.209 53.242 52.037 -0.008 0.000 0.617 28 A CB -0.639 18.375 19.000 0.024 0.000 0.827 28 A HN 0.246 nan 8.150 nan 0.000 0.443 29 L N -0.083 121.084 121.223 -0.093 0.000 2.046 29 L HA -0.133 4.204 4.340 -0.005 0.000 0.208 29 L C 2.758 179.440 176.870 -0.314 0.000 1.077 29 L CA 2.417 57.074 54.840 -0.305 0.000 0.747 29 L CB -1.330 40.642 42.059 -0.145 0.000 0.896 29 L HN 0.399 nan 8.230 nan 0.000 0.432 30 T N -1.018 113.533 114.554 -0.005 0.000 2.720 30 T HA -0.210 4.137 4.350 -0.005 0.000 0.268 30 T C 2.080 176.802 174.700 0.036 0.000 1.037 30 T CA 1.322 63.490 62.100 0.114 0.000 1.144 30 T CB -0.175 68.754 68.868 0.102 0.000 0.864 30 T HN 0.276 nan 8.240 nan 0.000 0.444 31 R N 0.327 120.809 120.500 -0.029 0.000 2.081 31 R HA 0.044 4.381 4.340 -0.005 0.000 0.235 31 R C 2.581 178.831 176.300 -0.084 0.000 1.131 31 R CA 1.394 57.462 56.100 -0.054 0.000 0.960 31 R CB -0.404 29.861 30.300 -0.059 0.000 0.856 31 R HN 0.399 nan 8.270 nan 0.000 0.436 32 M N 0.179 119.711 119.600 -0.113 0.000 2.065 32 M HA -0.187 4.290 4.480 -0.005 0.000 0.259 32 M C 1.492 177.788 176.300 -0.006 0.000 1.069 32 M CA 1.874 57.144 55.300 -0.051 0.000 1.110 32 M CB -0.116 32.369 32.600 -0.191 0.000 1.328 32 M HN -0.004 nan 8.290 nan 0.000 0.405 33 F N 0.421 120.423 119.950 0.086 0.000 2.161 33 F HA -0.170 4.354 4.527 -0.005 0.000 0.300 33 F C 2.513 178.335 175.800 0.037 0.000 1.089 33 F CA 1.748 59.796 58.000 0.079 0.000 1.282 33 F CB -1.664 37.368 39.000 0.053 0.000 1.010 33 F HN 0.227 nan 8.300 nan 0.000 0.485 34 T N -1.473 113.175 114.554 0.157 0.000 2.770 34 T HA -0.110 4.237 4.350 -0.005 0.000 0.263 34 T C 2.028 176.700 174.700 -0.047 0.000 1.039 34 T CA 1.903 64.036 62.100 0.054 0.000 1.142 34 T CB -0.511 68.368 68.868 0.018 0.000 0.868 34 T HN 0.207 nan 8.240 nan 0.000 0.435 35 T N 0.551 114.991 114.554 -0.190 0.000 2.896 35 T HA 0.028 4.375 4.350 -0.005 0.000 0.263 35 T C -0.057 174.333 174.700 -0.515 0.000 1.050 35 T CA 0.803 62.631 62.100 -0.453 0.000 1.140 35 T CB -0.163 68.248 68.868 -0.762 0.000 0.877 35 T HN 0.379 nan 8.240 nan 0.000 0.457 36 Y N 0.355 120.692 120.300 0.062 0.000 2.747 36 Y HA 0.369 4.917 4.550 -0.004 0.000 0.362 36 Y C -2.164 173.814 175.900 0.129 0.000 1.026 36 Y CA -3.432 54.713 58.100 0.075 0.000 1.135 36 Y CB 0.616 39.106 38.460 0.051 0.000 1.175 36 Y HN 0.072 nan 8.280 nan 0.000 0.643 37 P HA -0.311 nan 4.420 nan 0.000 0.218 37 P C 1.742 179.178 177.300 0.226 0.000 1.154 37 P CA 1.965 65.185 63.100 0.199 0.000 0.872 37 P CB 0.294 32.069 31.700 0.125 0.000 0.790 38 Q N -0.154 119.772 119.800 0.210 0.000 2.248 38 Q HA -0.199 4.138 4.340 -0.005 0.000 0.208 38 Q C 1.458 177.619 176.000 0.269 0.000 0.984 38 Q CA 2.618 58.537 55.803 0.193 0.000 0.875 38 Q CB -2.002 26.832 28.738 0.161 0.000 0.910 38 Q HN 0.336 nan 8.270 nan 0.000 0.433 39 T N -1.329 113.432 114.554 0.346 0.000 2.962 39 T HA -0.015 4.332 4.350 -0.005 0.000 0.270 39 T C 1.595 176.671 174.700 0.626 0.000 1.088 39 T CA 1.006 63.383 62.100 0.461 0.000 1.127 39 T CB -0.060 69.038 68.868 0.383 0.000 0.883 39 T HN 0.369 nan 8.240 nan 0.000 0.493 40 K N 0.907 121.597 120.400 0.484 0.000 2.211 40 K HA -0.073 4.244 4.320 -0.005 0.000 0.204 40 K C 2.391 179.134 176.600 0.239 0.000 1.047 40 K CA 1.522 57.983 56.287 0.290 0.000 0.935 40 K CB -0.581 31.975 32.500 0.094 0.000 0.728 40 K HN 0.329 nan 8.250 nan 0.000 0.452 41 T N 0.530 115.194 114.554 0.183 0.000 2.822 41 T HA -0.173 4.174 4.350 -0.005 0.000 0.270 41 T C 1.142 175.758 174.700 -0.139 0.000 1.064 41 T CA 1.344 63.443 62.100 -0.002 0.000 1.131 41 T CB -0.245 68.575 68.868 -0.080 0.000 0.858 41 T HN 0.269 nan 8.240 nan 0.000 0.483 42 Y N -0.790 119.476 120.300 -0.057 0.000 2.544 42 Y HA 0.266 4.814 4.550 -0.005 0.000 0.286 42 Y C 0.465 176.027 175.900 -0.564 0.000 1.141 42 Y CA -0.161 57.735 58.100 -0.340 0.000 1.299 42 Y CB 0.063 38.223 38.460 -0.500 0.000 1.030 42 Y HN 0.181 nan 8.280 nan 0.000 0.543 43 F N 0.778 120.769 119.950 0.069 0.000 2.627 43 F HA 0.342 4.866 4.527 -0.005 0.000 0.329 43 F C -1.784 174.058 175.800 0.070 0.000 1.378 43 F CA -2.326 55.638 58.000 -0.060 0.000 1.134 43 F CB 0.605 39.321 39.000 -0.473 0.000 1.229 43 F HN -0.116 nan 8.300 nan 0.000 0.537 44 P HA -0.179 nan 4.420 nan 0.000 0.223 44 P C 1.140 178.605 177.300 0.276 0.000 1.151 44 P CA 1.512 64.722 63.100 0.183 0.000 0.787 44 P CB -0.050 31.688 31.700 0.064 0.000 0.788 45 H N -2.657 116.489 119.070 0.127 0.000 2.551 45 H HA 0.173 4.726 4.556 -0.005 0.000 0.266 45 H C 0.462 175.988 175.328 0.330 0.000 0.964 45 H CA -0.720 55.442 56.048 0.189 0.000 1.180 45 H CB -1.168 28.705 29.762 0.185 0.000 1.408 45 H HN -0.000 nan 8.280 nan 0.000 0.563 46 F N 2.095 121.926 119.950 -0.198 0.000 2.370 46 F HA 0.234 4.758 4.527 -0.005 0.000 0.324 46 F C 0.414 176.136 175.800 -0.131 0.000 1.116 46 F CA -1.419 56.446 58.000 -0.226 0.000 1.123 46 F CB 0.978 39.820 39.000 -0.264 0.000 1.238 46 F HN 0.024 nan 8.300 nan 0.000 0.536 47 D N 2.106 122.495 120.400 -0.019 0.000 2.396 47 D HA 0.209 4.846 4.640 -0.005 0.000 0.225 47 D C -0.050 176.220 176.300 -0.051 0.000 1.121 47 D CA -0.240 53.736 54.000 -0.041 0.000 0.853 47 D CB 0.481 41.236 40.800 -0.073 0.000 1.043 47 D HN 0.151 nan 8.370 nan 0.000 0.500 48 L N 2.934 124.115 121.223 -0.070 0.000 2.718 48 L HA 0.194 4.531 4.340 -0.005 0.000 0.242 48 L C 0.307 177.141 176.870 -0.060 0.000 1.203 48 L CA 0.157 54.912 54.840 -0.141 0.000 1.011 48 L CB -1.576 40.296 42.059 -0.312 0.000 1.250 48 L HN 0.283 nan 8.230 nan 0.000 0.437 49 S N 0.872 116.553 115.700 -0.030 0.000 2.548 49 S HA 0.178 4.645 4.470 -0.005 0.000 0.277 49 S C -1.105 173.505 174.600 0.017 0.000 1.315 49 S CA -0.821 57.376 58.200 -0.006 0.000 1.050 49 S CB 1.000 64.192 63.200 -0.012 0.000 0.918 49 S HN 0.149 nan 8.310 nan 0.000 0.497 50 P HA -0.131 nan 4.420 nan 0.000 0.218 50 P C 1.179 178.505 177.300 0.044 0.000 1.152 50 P CA 1.117 64.249 63.100 0.054 0.000 0.857 50 P CB 0.035 31.762 31.700 0.045 0.000 0.787 51 G N -1.551 107.263 108.800 0.023 0.000 3.284 51 G HA2 0.041 3.998 3.960 -0.005 0.000 0.236 51 G HA3 0.041 3.998 3.960 -0.005 0.000 0.236 51 G C 0.202 175.102 174.900 -0.001 0.000 1.158 51 G CA -0.015 45.094 45.100 0.015 0.000 0.774 51 G HN 0.293 nan 8.290 nan 0.000 0.545 52 S N 0.100 115.795 115.700 -0.007 0.000 2.558 52 S HA -0.022 4.445 4.470 -0.005 0.000 0.293 52 S C 1.226 175.794 174.600 -0.053 0.000 1.292 52 S CA 0.243 58.417 58.200 -0.042 0.000 1.063 52 S CB 0.560 63.722 63.200 -0.063 0.000 0.831 52 S HN 0.335 nan 8.310 nan 0.000 0.499 53 D N 3.384 123.739 120.400 -0.075 0.000 2.178 53 D HA -0.078 4.559 4.640 -0.005 0.000 0.202 53 D C 2.042 178.271 176.300 -0.118 0.000 0.974 53 D CA 1.410 55.366 54.000 -0.074 0.000 0.841 53 D CB 0.008 40.764 40.800 -0.073 0.000 0.953 53 D HN 0.667 nan 8.370 nan 0.000 0.478 54 Q N 0.181 119.846 119.800 -0.225 0.000 1.993 54 Q HA -0.117 4.220 4.340 -0.005 0.000 0.202 54 Q C 2.337 178.156 176.000 -0.302 0.000 0.984 54 Q CA 1.000 56.528 55.803 -0.459 0.000 0.837 54 Q CB -0.156 28.066 28.738 -0.861 0.000 0.902 54 Q HN 0.171 nan 8.270 nan 0.000 0.423 55 V N 0.927 120.764 119.914 -0.129 0.000 2.231 55 V HA -0.347 3.770 4.120 -0.005 0.000 0.248 55 V C 2.333 178.507 176.094 0.132 0.000 1.054 55 V CA 2.228 64.600 62.300 0.120 0.000 1.015 55 V CB -0.611 31.295 31.823 0.138 0.000 0.638 55 V HN 0.330 nan 8.190 nan 0.000 0.444 56 R N -0.155 120.382 120.500 0.062 0.000 2.096 56 R HA -0.181 4.156 4.340 -0.005 0.000 0.240 56 R C 2.382 178.725 176.300 0.072 0.000 1.139 56 R CA 1.846 57.982 56.100 0.060 0.000 0.952 56 R CB -0.852 29.462 30.300 0.024 0.000 0.854 56 R HN 0.612 nan 8.270 nan 0.000 0.436 57 G N -1.027 107.805 108.800 0.052 0.000 2.422 57 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.218 57 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.218 57 G C 1.203 176.207 174.900 0.173 0.000 1.146 57 G CA 1.153 46.297 45.100 0.073 0.000 0.769 57 G HN 0.387 nan 8.290 nan 0.000 0.547 58 H N 0.798 119.938 119.070 0.116 0.000 2.307 58 H HA 0.048 4.601 4.556 -0.005 0.000 0.303 58 H C 2.766 178.205 175.328 0.184 0.000 1.073 58 H CA 1.680 57.864 56.048 0.226 0.000 1.338 58 H CB -0.748 29.258 29.762 0.407 0.000 1.389 58 H HN 0.196 nan 8.280 nan 0.000 0.503 59 G N 0.560 109.434 108.800 0.123 0.000 2.505 59 G HA2 -0.382 3.575 3.960 -0.005 0.000 0.220 59 G HA3 -0.382 3.575 3.960 -0.005 0.000 0.220 59 G C 1.772 176.706 174.900 0.057 0.000 1.145 59 G CA 1.128 46.259 45.100 0.052 0.000 0.761 59 G HN 0.460 nan 8.290 nan 0.000 0.571 60 K N 0.348 120.795 120.400 0.077 0.000 2.097 60 K HA -0.035 4.282 4.320 -0.005 0.000 0.205 60 K C 2.475 179.128 176.600 0.089 0.000 1.050 60 K CA 1.251 57.587 56.287 0.082 0.000 0.938 60 K CB -0.114 32.427 32.500 0.069 0.000 0.718 60 K HN 0.251 nan 8.250 nan 0.000 0.442 61 K N -0.068 120.378 120.400 0.076 0.000 2.103 61 K HA -0.058 4.259 4.320 -0.005 0.000 0.204 61 K C 1.955 178.585 176.600 0.050 0.000 1.052 61 K CA 1.038 57.376 56.287 0.085 0.000 0.945 61 K CB 0.095 32.682 32.500 0.145 0.000 0.722 61 K HN -0.049 nan 8.250 nan 0.000 0.443 62 V N 1.435 121.326 119.914 -0.038 0.000 2.237 62 V HA -0.245 3.872 4.120 -0.005 0.000 0.245 62 V C 2.099 178.247 176.094 0.090 0.000 1.046 62 V CA 1.585 63.875 62.300 -0.017 0.000 1.007 62 V CB -0.356 31.417 31.823 -0.083 0.000 0.638 62 V HN 0.198 nan 8.190 nan 0.000 0.445 63 L N 0.945 122.260 121.223 0.154 0.000 2.191 63 L HA -0.044 4.293 4.340 -0.005 0.000 0.212 63 L C 2.409 179.479 176.870 0.332 0.000 1.103 63 L CA 2.022 57.042 54.840 0.300 0.000 0.769 63 L CB -1.291 40.980 42.059 0.354 0.000 0.908 63 L HN 0.370 nan 8.230 nan 0.000 0.438 64 G N -1.408 107.522 108.800 0.218 0.000 2.402 64 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.216 64 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.216 64 G C 1.713 176.687 174.900 0.122 0.000 1.162 64 G CA 0.693 45.910 45.100 0.195 0.000 0.777 64 G HN 0.482 nan 8.290 nan 0.000 0.539 65 A N 0.637 123.508 122.820 0.085 0.000 1.902 65 A HA 0.096 4.413 4.320 -0.005 0.000 0.217 65 A C 2.430 180.000 177.584 -0.022 0.000 1.181 65 A CA 1.214 53.272 52.037 0.035 0.000 0.623 65 A CB -0.440 18.584 19.000 0.040 0.000 0.818 65 A HN 0.344 nan 8.150 nan 0.000 0.443 66 L N -0.694 120.517 121.223 -0.021 0.000 2.046 66 L HA -0.153 4.184 4.340 -0.005 0.000 0.208 66 L C 2.838 179.484 176.870 -0.374 0.000 1.077 66 L CA 1.089 55.874 54.840 -0.091 0.000 0.747 66 L CB -0.837 41.241 42.059 0.031 0.000 0.896 66 L HN 0.513 nan 8.230 nan 0.000 0.432 67 G N -0.129 108.361 108.800 -0.517 0.000 2.446 67 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.217 67 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.217 67 G C 1.414 176.109 174.900 -0.341 0.000 1.168 67 G CA 0.968 45.614 45.100 -0.756 0.000 0.771 67 G HN 0.319 nan 8.290 nan 0.000 0.551 68 N N 1.268 119.894 118.700 -0.123 0.000 2.309 68 N HA 0.024 4.761 4.740 -0.005 0.000 0.182 68 N C 2.366 177.833 175.510 -0.073 0.000 1.018 68 N CA 1.269 54.283 53.050 -0.060 0.000 0.876 68 N CB -0.347 38.133 38.487 -0.011 0.000 0.972 68 N HN 0.255 nan 8.380 nan 0.000 0.434 69 A N 0.080 122.853 122.820 -0.079 0.000 1.898 69 A HA -0.057 4.260 4.320 -0.005 0.000 0.216 69 A C 2.441 180.057 177.584 0.053 0.000 1.181 69 A CA 1.505 53.539 52.037 -0.005 0.000 0.620 69 A CB -0.825 18.174 19.000 -0.002 0.000 0.819 69 A HN 0.127 nan 8.150 nan 0.000 0.442 70 V N 0.452 120.306 119.914 -0.100 0.000 2.287 70 V HA -0.273 3.844 4.120 -0.005 0.000 0.248 70 V C 3.182 179.184 176.094 -0.153 0.000 1.053 70 V CA 2.812 64.943 62.300 -0.282 0.000 1.027 70 V CB -1.355 30.083 31.823 -0.641 0.000 0.646 70 V HN 0.741 nan 8.190 nan 0.000 0.447 71 K N 0.270 120.594 120.400 -0.125 0.000 2.103 71 K HA -0.163 4.154 4.320 -0.005 0.000 0.207 71 K C 1.349 177.932 176.600 -0.028 0.000 1.048 71 K CA 1.929 58.185 56.287 -0.051 0.000 0.930 71 K CB -0.667 31.819 32.500 -0.024 0.000 0.716 71 K HN 0.674 nan 8.250 nan 0.000 0.444 72 N N 0.623 119.309 118.700 -0.024 0.000 2.635 72 N HA 0.090 4.827 4.740 -0.005 0.000 0.307 72 N C 0.434 175.944 175.510 -0.000 0.000 1.433 72 N CA 0.007 53.050 53.050 -0.012 0.000 0.973 72 N CB 1.341 39.820 38.487 -0.014 0.000 1.304 72 N HN 0.109 nan 8.380 nan 0.000 0.507 73 V N 1.221 121.142 119.914 0.011 0.000 3.241 73 V HA -0.147 3.970 4.120 -0.005 0.000 0.269 73 V C 0.351 176.458 176.094 0.022 0.000 1.151 73 V CA 1.423 63.753 62.300 0.051 0.000 1.158 73 V CB -0.287 31.560 31.823 0.040 0.000 0.764 73 V HN 0.340 nan 8.190 nan 0.000 0.508 74 D N 1.040 121.442 120.400 0.003 0.000 3.035 74 D HA 0.165 4.802 4.640 -0.005 0.000 0.290 74 D C 0.012 176.306 176.300 -0.011 0.000 1.360 74 D CA -0.074 53.924 54.000 -0.004 0.000 0.862 74 D CB -0.309 40.489 40.800 -0.004 0.000 1.078 74 D HN 0.670 nan 8.370 nan 0.000 0.487 75 N N 0.165 118.854 118.700 -0.017 0.000 3.849 75 N HA -0.104 4.633 4.740 -0.005 0.000 0.109 75 N C 0.169 175.658 175.510 -0.036 0.000 0.848 75 N CA -0.289 52.746 53.050 -0.025 0.000 3.154 75 N CB -1.370 37.106 38.487 -0.019 0.000 1.283 75 N HN 0.156 nan 8.380 nan 0.000 0.806 76 L N 0.549 121.742 121.223 -0.050 0.000 2.079 76 L HA -0.199 4.138 4.340 -0.005 0.000 0.210 76 L C 2.554 179.373 176.870 -0.084 0.000 1.081 76 L CA 2.293 57.087 54.840 -0.077 0.000 0.752 76 L CB -0.395 41.593 42.059 -0.119 0.000 0.896 76 L HN 0.564 nan 8.230 nan 0.000 0.433 77 S N -0.682 114.972 115.700 -0.077 0.000 2.382 77 S HA -0.268 4.199 4.470 -0.005 0.000 0.228 77 S C 2.115 176.683 174.600 -0.053 0.000 1.027 77 S CA 1.395 59.551 58.200 -0.074 0.000 0.991 77 S CB -0.648 62.514 63.200 -0.064 0.000 0.823 77 S HN 0.537 nan 8.310 nan 0.000 0.469 78 Q N 0.431 120.207 119.800 -0.039 0.000 2.432 78 Q HA 0.591 4.928 4.340 -0.005 0.000 0.205 78 Q C 2.162 178.148 176.000 -0.023 0.000 0.945 78 Q CA 1.091 56.878 55.803 -0.026 0.000 0.924 78 Q CB -0.931 27.796 28.738 -0.018 0.000 1.016 78 Q HN 0.922 nan 8.270 nan 0.000 0.503 79 A N -0.449 122.352 122.820 -0.032 0.000 1.973 79 A HA 0.233 4.550 4.320 -0.005 0.000 0.210 79 A C 1.960 179.526 177.584 -0.030 0.000 1.200 79 A CA 1.067 53.088 52.037 -0.026 0.000 0.707 79 A CB 0.224 19.207 19.000 -0.028 0.000 0.862 79 A HN 0.465 nan 8.150 nan 0.000 0.461 80 M N 0.201 119.770 119.600 -0.053 0.000 2.563 80 M HA 0.226 4.703 4.480 -0.005 0.000 0.231 80 M C 1.998 178.270 176.300 -0.046 0.000 1.136 80 M CA 0.611 55.874 55.300 -0.061 0.000 1.026 80 M CB -1.205 31.325 32.600 -0.118 0.000 1.597 80 M HN 0.467 nan 8.290 nan 0.000 0.495 81 A N 1.492 124.292 122.820 -0.034 0.000 1.870 81 A HA -0.277 4.040 4.320 -0.005 0.000 0.219 81 A C 2.325 179.907 177.584 -0.003 0.000 1.224 81 A CA 3.210 55.233 52.037 -0.023 0.000 0.650 81 A CB -1.166 17.829 19.000 -0.009 0.000 0.836 81 A HN 0.530 nan 8.150 nan 0.000 0.454 82 E N -0.452 119.758 120.200 0.016 0.000 2.118 82 E HA -0.120 4.227 4.350 -0.005 0.000 0.195 82 E C 1.979 178.614 176.600 0.059 0.000 0.992 82 E CA 1.496 57.918 56.400 0.038 0.000 0.804 82 E CB -0.853 28.873 29.700 0.043 0.000 0.741 82 E HN 0.644 nan 8.360 nan 0.000 0.458 83 L N 1.073 122.339 121.223 0.071 0.000 2.093 83 L HA -0.125 4.212 4.340 -0.005 0.000 0.208 83 L C 3.007 179.993 176.870 0.193 0.000 1.085 83 L CA 1.626 56.566 54.840 0.166 0.000 0.755 83 L CB -0.264 41.873 42.059 0.129 0.000 0.904 83 L HN 0.515 nan 8.230 nan 0.000 0.435 84 S N -0.838 114.872 115.700 0.017 0.000 2.383 84 S HA -0.181 4.286 4.470 -0.005 0.000 0.227 84 S C 1.631 176.156 174.600 -0.126 0.000 1.026 84 S CA 1.410 59.564 58.200 -0.076 0.000 0.981 84 S CB -0.654 62.449 63.200 -0.161 0.000 0.818 84 S HN 0.413 nan 8.310 nan 0.000 0.472 85 N N 1.178 119.833 118.700 -0.074 0.000 2.120 85 N HA 0.049 4.786 4.740 -0.005 0.000 0.188 85 N C 1.830 177.342 175.510 0.004 0.000 1.024 85 N CA 1.158 54.186 53.050 -0.037 0.000 0.852 85 N CB -0.244 38.294 38.487 0.086 0.000 1.003 85 N HN 0.315 nan 8.380 nan 0.000 0.424 86 L N -0.068 121.171 121.223 0.027 0.000 2.005 86 L HA -0.199 4.138 4.340 -0.005 0.000 0.207 86 L C 1.660 178.485 176.870 -0.074 0.000 1.072 86 L CA 1.749 56.576 54.840 -0.022 0.000 0.744 86 L CB -0.398 41.627 42.059 -0.057 0.000 0.895 86 L HN 0.360 nan 8.230 nan 0.000 0.433 87 H N -0.596 118.475 119.070 0.003 0.000 2.357 87 H HA -0.059 4.494 4.556 -0.005 0.000 0.301 87 H C 2.105 177.426 175.328 -0.012 0.000 1.082 87 H CA 1.534 57.609 56.048 0.046 0.000 1.342 87 H CB -0.113 29.762 29.762 0.187 0.000 1.389 87 H HN 0.487 nan 8.280 nan 0.000 0.511 88 A N 0.232 122.971 122.820 -0.135 0.000 1.831 88 A HA -0.107 4.210 4.320 -0.005 0.000 0.213 88 A C 1.784 178.987 177.584 -0.634 0.000 1.223 88 A CA 1.159 52.758 52.037 -0.729 0.000 0.604 88 A CB -0.870 17.285 19.000 -1.409 0.000 0.878 88 A HN 0.299 nan 8.150 nan 0.000 0.450 89 Y N 1.009 121.076 120.300 -0.388 0.000 2.092 89 Y HA -0.140 4.407 4.550 -0.005 0.000 0.282 89 Y C 2.583 178.463 175.900 -0.033 0.000 1.126 89 Y CA 1.394 59.402 58.100 -0.153 0.000 1.111 89 Y CB -0.887 37.502 38.460 -0.118 0.000 0.987 89 Y HN 0.316 nan 8.280 nan 0.000 0.489 90 N N -0.003 118.774 118.700 0.128 0.000 2.106 90 N HA -0.107 4.630 4.740 -0.005 0.000 0.188 90 N C 1.884 177.414 175.510 0.033 0.000 1.029 90 N CA 1.411 54.495 53.050 0.057 0.000 0.848 90 N CB -0.673 37.823 38.487 0.014 0.000 1.007 90 N HN 0.310 nan 8.380 nan 0.000 0.423 91 L N 0.042 121.279 121.223 0.023 0.000 2.354 91 L HA 0.207 4.544 4.340 -0.005 0.000 0.212 91 L C 0.076 177.028 176.870 0.137 0.000 1.091 91 L CA 0.005 54.867 54.840 0.038 0.000 0.828 91 L CB 0.039 42.088 42.059 -0.017 0.000 0.973 91 L HN 0.006 nan 8.230 nan 0.000 0.461 92 R N 0.230 120.848 120.500 0.197 0.000 3.336 92 R HA -0.115 4.222 4.340 -0.005 0.000 0.260 92 R C -0.700 175.786 176.300 0.310 0.000 1.032 92 R CA 0.152 56.430 56.100 0.298 0.000 0.693 92 R CB -2.762 27.664 30.300 0.209 0.000 1.134 92 R HN 0.099 nan 8.270 nan 0.000 0.433 93 V N 1.504 121.581 119.914 0.271 0.000 2.479 93 V HA 0.006 4.123 4.120 -0.005 0.000 0.281 93 V C 1.231 177.362 176.094 0.063 0.000 1.031 93 V CA -0.323 62.029 62.300 0.086 0.000 1.038 93 V CB 1.166 32.829 31.823 -0.267 0.000 0.981 93 V HN 0.155 nan 8.190 nan 0.000 0.478 94 D N 7.235 127.675 120.400 0.067 0.000 2.450 94 D HA 0.074 4.711 4.640 -0.005 0.000 0.247 94 D C -1.449 174.821 176.300 -0.051 0.000 1.162 94 D CA -1.685 52.339 54.000 0.041 0.000 0.879 94 D CB 1.794 42.634 40.800 0.067 0.000 1.163 94 D HN 0.247 nan 8.370 nan 0.000 0.472 95 P HA -0.168 nan 4.420 nan 0.000 0.218 95 P C 1.505 178.870 177.300 0.108 0.000 1.146 95 P CA 0.544 63.782 63.100 0.230 0.000 0.813 95 P CB 0.305 32.117 31.700 0.186 0.000 0.778 96 V N -0.344 119.570 119.914 -0.001 0.000 2.392 96 V HA -0.297 3.820 4.120 -0.005 0.000 0.249 96 V C 1.822 177.846 176.094 -0.117 0.000 1.059 96 V CA 2.143 64.417 62.300 -0.043 0.000 1.051 96 V CB -1.499 30.295 31.823 -0.048 0.000 0.658 96 V HN 0.229 nan 8.190 nan 0.000 0.455 97 N N -0.345 118.224 118.700 -0.218 0.000 2.309 97 N HA -0.121 4.616 4.740 -0.005 0.000 0.182 97 N C 1.630 176.946 175.510 -0.323 0.000 1.018 97 N CA 1.092 53.943 53.050 -0.332 0.000 0.876 97 N CB -0.248 37.949 38.487 -0.483 0.000 0.972 97 N HN 0.411 nan 8.380 nan 0.000 0.434 98 F N 1.446 121.315 119.950 -0.134 0.000 2.216 98 F HA -0.069 4.457 4.527 -0.003 0.000 0.300 98 F C 2.202 177.933 175.800 -0.115 0.000 1.085 98 F CA 0.905 58.827 58.000 -0.130 0.000 1.326 98 F CB -0.100 38.820 39.000 -0.134 0.000 1.027 98 F HN -0.115 nan 8.300 nan 0.000 0.497 99 K N 0.436 120.865 120.400 0.049 0.000 2.097 99 K HA -0.060 4.257 4.320 -0.005 0.000 0.205 99 K C 2.208 178.769 176.600 -0.065 0.000 1.050 99 K CA 0.962 57.245 56.287 -0.006 0.000 0.938 99 K CB -0.873 31.608 32.500 -0.031 0.000 0.718 99 K HN 0.316 nan 8.250 nan 0.000 0.442 100 L N 0.310 121.426 121.223 -0.179 0.000 2.017 100 L HA -0.191 4.146 4.340 -0.005 0.000 0.208 100 L C 2.435 179.267 176.870 -0.063 0.000 1.073 100 L CA 0.761 55.419 54.840 -0.302 0.000 0.745 100 L CB -0.601 41.118 42.059 -0.566 0.000 0.894 100 L HN 0.093 nan 8.230 nan 0.000 0.432 101 L N -0.349 120.846 121.223 -0.047 0.000 2.056 101 L HA -0.141 4.196 4.340 -0.005 0.000 0.207 101 L C 2.625 179.523 176.870 0.045 0.000 1.078 101 L CA 1.670 56.512 54.840 0.004 0.000 0.749 101 L CB -0.536 41.523 42.059 -0.000 0.000 0.901 101 L HN 0.071 nan 8.230 nan 0.000 0.433 102 S N -0.816 114.915 115.700 0.052 0.000 2.370 102 S HA -0.246 4.221 4.470 -0.005 0.000 0.226 102 S C 1.882 176.541 174.600 0.098 0.000 1.033 102 S CA 1.371 59.617 58.200 0.078 0.000 1.011 102 S CB -0.336 62.899 63.200 0.059 0.000 0.852 102 S HN 0.554 nan 8.310 nan 0.000 0.457 103 Q N 0.012 119.863 119.800 0.085 0.000 2.079 103 Q HA -0.119 4.218 4.340 -0.005 0.000 0.200 103 Q C 2.350 178.395 176.000 0.074 0.000 0.974 103 Q CA 1.235 57.097 55.803 0.099 0.000 0.840 103 Q CB -0.301 28.512 28.738 0.124 0.000 0.898 103 Q HN 0.565 nan 8.270 nan 0.000 0.430 104 C N 0.171 119.522 119.300 0.084 0.000 2.425 104 C HA -0.089 4.368 4.460 -0.005 0.000 0.277 104 C C 2.621 177.604 174.990 -0.011 0.000 1.280 104 C CA 0.274 59.313 59.018 0.036 0.000 1.744 104 C CB -0.966 26.801 27.740 0.045 0.000 1.989 104 C HN 0.496 nan 8.230 nan 0.000 0.491 105 I N 0.496 121.083 120.570 0.028 0.000 2.226 105 I HA -0.259 3.908 4.170 -0.005 0.000 0.245 105 I C 2.670 178.756 176.117 -0.051 0.000 1.100 105 I CA 1.556 62.877 61.300 0.035 0.000 1.374 105 I CB -0.625 37.470 38.000 0.159 0.000 1.057 105 I HN 0.498 nan 8.210 nan 0.000 0.413 106 Q N 0.026 119.813 119.800 -0.023 0.000 2.119 106 Q HA -0.133 4.204 4.340 -0.005 0.000 0.201 106 Q C 2.413 178.209 176.000 -0.339 0.000 0.972 106 Q CA 1.211 56.917 55.803 -0.161 0.000 0.847 106 Q CB -0.029 28.713 28.738 0.006 0.000 0.903 106 Q HN 0.383 nan 8.270 nan 0.000 0.433 107 V N 0.213 120.004 119.914 -0.205 0.000 2.427 107 V HA -0.205 3.912 4.120 -0.005 0.000 0.248 107 V C 2.193 178.101 176.094 -0.310 0.000 1.051 107 V CA 1.225 63.392 62.300 -0.222 0.000 1.048 107 V CB -0.313 31.434 31.823 -0.127 0.000 0.666 107 V HN 0.173 nan 8.190 nan 0.000 0.456 108 V N -0.473 119.262 119.914 -0.300 0.000 2.343 108 V HA -0.220 3.897 4.120 -0.005 0.000 0.247 108 V C 2.340 178.117 176.094 -0.528 0.000 1.051 108 V CA 1.649 63.729 62.300 -0.366 0.000 1.036 108 V CB -0.461 31.183 31.823 -0.299 0.000 0.654 108 V HN 0.388 nan 8.190 nan 0.000 0.451 109 L N 0.297 121.160 121.223 -0.600 0.000 2.056 109 L HA -0.062 4.275 4.340 -0.005 0.000 0.207 109 L C 2.581 179.027 176.870 -0.705 0.000 1.078 109 L CA 2.218 56.633 54.840 -0.708 0.000 0.749 109 L CB -1.292 40.249 42.059 -0.863 0.000 0.901 109 L HN 0.288 nan 8.230 nan 0.000 0.433 110 A N -1.186 121.162 122.820 -0.787 0.000 1.930 110 A HA -0.126 4.191 4.320 -0.005 0.000 0.217 110 A C 2.390 179.780 177.584 -0.325 0.000 1.175 110 A CA 1.665 53.392 52.037 -0.518 0.000 0.627 110 A CB -0.846 17.934 19.000 -0.367 0.000 0.815 110 A HN 0.201 nan 8.150 nan 0.000 0.443 111 V N -0.297 119.377 119.914 -0.400 0.000 2.407 111 V HA -0.210 3.907 4.120 -0.005 0.000 0.248 111 V C 2.200 178.011 176.094 -0.472 0.000 1.055 111 V CA 2.000 64.037 62.300 -0.438 0.000 1.049 111 V CB -0.893 30.584 31.823 -0.576 0.000 0.662 111 V HN 0.675 nan 8.190 nan 0.000 0.455 112 H N -1.932 116.991 119.070 -0.246 0.000 2.592 112 H HA 0.263 4.816 4.556 -0.005 0.000 0.265 112 H C 1.888 177.135 175.328 -0.135 0.000 0.955 112 H CA 0.687 56.631 56.048 -0.173 0.000 1.175 112 H CB 0.411 30.053 29.762 -0.200 0.000 1.433 112 H HN 0.406 nan 8.280 nan 0.000 0.537 113 M N -0.550 119.005 119.600 -0.075 0.000 2.367 113 M HA 0.185 4.662 4.480 -0.005 0.000 0.256 113 M C 1.475 177.772 176.300 -0.004 0.000 1.091 113 M CA 0.378 55.661 55.300 -0.030 0.000 1.049 113 M CB 1.118 33.703 32.600 -0.025 0.000 1.406 113 M HN 0.240 nan 8.290 nan 0.000 0.498 114 G N 1.902 110.681 108.800 -0.035 0.000 2.661 114 G HA2 -0.511 3.446 3.960 -0.005 0.000 0.327 114 G HA3 -0.511 3.446 3.960 -0.005 0.000 0.327 114 G C 0.998 175.919 174.900 0.035 0.000 1.320 114 G CA 1.724 46.817 45.100 -0.012 0.000 0.997 114 G HN 0.412 nan 8.290 nan 0.000 0.543 115 K N -0.537 119.879 120.400 0.026 0.000 2.228 115 K HA -0.160 4.157 4.320 -0.005 0.000 0.205 115 K C 2.143 178.769 176.600 0.043 0.000 1.045 115 K CA 2.599 58.906 56.287 0.032 0.000 0.931 115 K CB -0.808 31.703 32.500 0.018 0.000 0.727 115 K HN 0.672 nan 8.250 nan 0.000 0.458 116 D N -1.654 118.774 120.400 0.048 0.000 2.348 116 D HA -0.050 4.587 4.640 -0.005 0.000 0.216 116 D C -0.100 176.253 176.300 0.089 0.000 0.970 116 D CA 0.420 54.451 54.000 0.051 0.000 0.889 116 D CB -0.063 40.760 40.800 0.039 0.000 0.912 116 D HN 0.548 nan 8.370 nan 0.000 0.524 117 Y N 2.851 123.125 120.300 -0.043 0.000 2.636 117 Y HA 0.084 4.631 4.550 -0.005 0.000 0.334 117 Y C 0.406 176.306 175.900 0.001 0.000 1.286 117 Y CA -0.827 57.243 58.100 -0.051 0.000 1.688 117 Y CB -0.662 37.736 38.460 -0.103 0.000 1.662 117 Y HN -0.232 nan 8.280 nan 0.000 0.465 118 T N 2.340 116.810 114.554 -0.139 0.000 2.849 118 T HA 0.215 4.562 4.350 -0.005 0.000 0.284 118 T C -1.616 172.993 174.700 -0.152 0.000 1.004 118 T CA -1.805 60.232 62.100 -0.104 0.000 1.021 118 T CB 1.324 70.160 68.868 -0.054 0.000 1.013 118 T HN 0.208 nan 8.240 nan 0.000 0.527 119 P HA -0.126 nan 4.420 nan 0.000 0.216 119 P C 1.342 178.591 177.300 -0.084 0.000 1.154 119 P CA 1.156 64.213 63.100 -0.072 0.000 0.865 119 P CB 0.075 31.742 31.700 -0.055 0.000 0.789 120 E N -1.024 119.136 120.200 -0.066 0.000 2.051 120 E HA -0.121 4.226 4.350 -0.005 0.000 0.192 120 E C 1.975 178.553 176.600 -0.037 0.000 0.991 120 E CA 1.043 57.417 56.400 -0.043 0.000 0.799 120 E CB -0.930 28.754 29.700 -0.027 0.000 0.748 120 E HN -0.001 nan 8.360 nan 0.000 0.449 121 V N 0.298 120.164 119.914 -0.081 0.000 2.358 121 V HA -0.278 3.839 4.120 -0.005 0.000 0.246 121 V C 2.199 178.239 176.094 -0.090 0.000 1.047 121 V CA 2.182 64.439 62.300 -0.071 0.000 1.035 121 V CB -0.633 31.121 31.823 -0.115 0.000 0.658 121 V HN 0.425 nan 8.190 nan 0.000 0.452 122 H N 0.339 119.115 119.070 -0.491 0.000 2.319 122 H HA -0.220 4.333 4.556 -0.005 0.000 0.297 122 H C 2.259 177.561 175.328 -0.042 0.000 1.097 122 H CA 1.623 57.404 56.048 -0.444 0.000 1.285 122 H CB 0.055 29.549 29.762 -0.447 0.000 1.368 122 H HN 0.416 nan 8.280 nan 0.000 0.495 123 A N 0.892 123.749 122.820 0.062 0.000 1.902 123 A HA -0.113 4.204 4.320 -0.005 0.000 0.217 123 A C 2.574 180.218 177.584 0.099 0.000 1.181 123 A CA 1.561 53.613 52.037 0.025 0.000 0.623 123 A CB -1.137 17.838 19.000 -0.041 0.000 0.818 123 A HN 0.630 nan 8.150 nan 0.000 0.443 124 A N -1.688 121.200 122.820 0.112 0.000 1.898 124 A HA 0.016 4.333 4.320 -0.005 0.000 0.216 124 A C 2.015 179.719 177.584 0.200 0.000 1.181 124 A CA 1.476 53.588 52.037 0.126 0.000 0.620 124 A CB -0.645 18.420 19.000 0.108 0.000 0.819 124 A HN 0.496 nan 8.150 nan 0.000 0.442 125 F N 0.507 120.546 119.950 0.149 0.000 2.186 125 F HA -0.098 4.427 4.527 -0.003 0.000 0.299 125 F C 1.915 177.879 175.800 0.273 0.000 1.090 125 F CA 1.721 59.865 58.000 0.240 0.000 1.307 125 F CB -0.267 38.906 39.000 0.288 0.000 1.019 125 F HN 0.410 nan 8.300 nan 0.000 0.489 126 D N -0.422 120.187 120.400 0.349 0.000 2.144 126 D HA -0.173 4.464 4.640 -0.005 0.000 0.199 126 D C 2.108 178.470 176.300 0.102 0.000 0.984 126 D CA 1.300 55.445 54.000 0.242 0.000 0.834 126 D CB 0.037 40.994 40.800 0.262 0.000 0.955 126 D HN 0.153 nan 8.370 nan 0.000 0.465 127 K N -0.595 119.857 120.400 0.087 0.000 2.025 127 K HA -0.116 4.201 4.320 -0.005 0.000 0.207 127 K C 2.051 178.651 176.600 -0.000 0.000 1.049 127 K CA 0.777 57.084 56.287 0.033 0.000 0.933 127 K CB -0.394 32.130 32.500 0.041 0.000 0.714 127 K HN 0.219 nan 8.250 nan 0.000 0.438 128 F N 2.369 122.220 119.950 -0.165 0.000 2.095 128 F HA -0.202 4.321 4.527 -0.006 0.000 0.298 128 F C 1.884 177.522 175.800 -0.270 0.000 1.104 128 F CA 1.382 59.224 58.000 -0.263 0.000 1.232 128 F CB -0.371 38.364 39.000 -0.442 0.000 0.987 128 F HN -0.106 nan 8.300 nan 0.000 0.475 129 L N 0.021 121.034 121.223 -0.350 0.000 2.046 129 L HA -0.231 4.106 4.340 -0.005 0.000 0.208 129 L C 2.717 179.417 176.870 -0.284 0.000 1.077 129 L CA 1.596 56.216 54.840 -0.366 0.000 0.747 129 L CB -1.001 40.998 42.059 -0.099 0.000 0.896 129 L HN 0.327 nan 8.230 nan 0.000 0.432 130 S N -0.043 115.555 115.700 -0.169 0.000 2.382 130 S HA -0.142 4.325 4.470 -0.005 0.000 0.228 130 S C 2.140 176.620 174.600 -0.200 0.000 1.027 130 S CA 0.820 58.936 58.200 -0.140 0.000 0.991 130 S CB -0.449 62.708 63.200 -0.070 0.000 0.823 130 S HN 0.377 nan 8.310 nan 0.000 0.469 131 A N 1.705 124.385 122.820 -0.234 0.000 1.873 131 A HA 0.072 4.389 4.320 -0.005 0.000 0.215 131 A C 2.425 179.813 177.584 -0.327 0.000 1.186 131 A CA 1.583 53.477 52.037 -0.240 0.000 0.616 131 A CB -1.152 17.724 19.000 -0.207 0.000 0.823 131 A HN 0.412 nan 8.150 nan 0.000 0.442 132 V N 0.012 119.642 119.914 -0.475 0.000 2.343 132 V HA -0.220 3.897 4.120 -0.005 0.000 0.247 132 V C 2.783 178.597 176.094 -0.465 0.000 1.051 132 V CA 2.334 64.330 62.300 -0.506 0.000 1.036 132 V CB -0.722 30.691 31.823 -0.684 0.000 0.654 132 V HN 0.561 nan 8.190 nan 0.000 0.451 133 S N 0.047 115.483 115.700 -0.440 0.000 2.382 133 S HA -0.136 4.331 4.470 -0.005 0.000 0.228 133 S C 2.193 176.451 174.600 -0.569 0.000 1.027 133 S CA 1.299 59.165 58.200 -0.557 0.000 0.991 133 S CB -0.402 62.623 63.200 -0.292 0.000 0.823 133 S HN 0.659 nan 8.310 nan 0.000 0.469 134 A N 1.029 123.635 122.820 -0.357 0.000 1.898 134 A HA -0.022 4.295 4.320 -0.005 0.000 0.216 134 A C 2.220 179.640 177.584 -0.273 0.000 1.181 134 A CA 1.340 53.219 52.037 -0.263 0.000 0.620 134 A CB -0.733 18.158 19.000 -0.183 0.000 0.819 134 A HN 0.358 nan 8.150 nan 0.000 0.442 135 V N 0.077 119.815 119.914 -0.293 0.000 2.970 135 V HA -0.124 3.993 4.120 -0.005 0.000 0.260 135 V C 2.208 178.124 176.094 -0.296 0.000 1.100 135 V CA 1.248 63.398 62.300 -0.250 0.000 1.122 135 V CB -0.555 31.133 31.823 -0.224 0.000 0.721 135 V HN 0.531 nan 8.190 nan 0.000 0.483 136 L N -0.164 120.784 121.223 -0.458 0.000 2.375 136 L HA 0.198 4.535 4.340 -0.005 0.000 0.215 136 L C 1.793 178.422 176.870 -0.401 0.000 1.108 136 L CA 0.945 55.471 54.840 -0.524 0.000 0.830 136 L CB -0.194 41.305 42.059 -0.933 0.000 0.959 136 L HN 0.347 nan 8.230 nan 0.000 0.457 137 A N -0.497 122.108 122.820 -0.357 0.000 2.793 137 A HA 0.441 4.758 4.320 -0.005 0.000 0.301 137 A C 0.923 178.480 177.584 -0.044 0.000 1.172 137 A CA 0.334 52.324 52.037 -0.078 0.000 0.973 137 A CB -0.310 18.697 19.000 0.013 0.000 1.164 137 A HN 0.288 nan 8.150 nan 0.000 0.542 138 E N 0.069 120.194 120.200 -0.126 0.000 2.499 138 E HA 0.412 4.758 4.350 -0.005 0.000 0.199 138 E C 0.352 176.896 176.600 -0.094 0.000 1.016 138 E CA 0.229 56.573 56.400 -0.092 0.000 0.933 138 E CB 0.103 nan 29.700 nan 0.000 1.050 138 E HN 0.605 nan 8.360 nan 0.000 0.462 139 K N -2.705 117.593 120.400 -0.169 0.000 1.995 139 K HA 0.721 5.038 4.320 -0.005 0.000 0.244 139 K C -0.592 175.924 176.600 -0.139 0.000 1.045 139 K CA -0.265 55.859 56.287 -0.272 0.000 0.905 139 K CB 1.257 33.353 32.500 -0.673 0.000 1.543 139 K HN 0.098 nan 8.250 nan 0.000 0.609 140 Y N -3.134 116.960 120.300 -0.343 0.000 2.868 140 Y HA -0.244 4.302 4.550 -0.007 0.000 0.466 140 Y C 0.266 176.344 175.900 0.296 0.000 1.223 140 Y CA 1.221 59.384 58.100 0.106 0.000 2.488 140 Y CB -1.203 37.260 38.460 0.006 0.000 1.217 140 Y HN 0.648 nan 8.280 nan 0.000 0.621 141 R N 0.000 120.715 120.500 0.358 0.000 2.786 141 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 141 R CA 0.000 nan 56.100 nan 0.000 0.921 141 R CB 0.000 nan 30.300 nan 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535