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 3i1q_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 M N 1.565 121.160 119.600 -0.007 0.000 2.159 2 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 2 M C 2.058 178.353 176.300 -0.009 0.000 1.063 2 M CA 1.624 56.920 55.300 -0.007 0.000 1.110 2 M CB -0.778 31.819 32.600 -0.005 0.000 1.374 2 M HN 0.539 nan 8.290 nan 0.000 0.411 3 Q N 0.220 120.014 119.800 -0.010 0.000 2.135 3 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 3 Q C 0.392 176.383 176.000 -0.015 0.000 0.981 3 Q CA 0.934 56.730 55.803 -0.011 0.000 0.856 3 Q CB -0.084 28.648 28.738 -0.011 0.000 0.902 3 Q HN 0.332 nan 8.270 nan 0.000 0.425 4 D N -0.480 119.909 120.400 -0.018 0.000 2.432 4 D HA 0.103 4.743 4.640 -0.000 0.000 0.265 4 D C -1.976 174.310 176.300 -0.023 0.000 1.160 4 D CA -2.343 51.643 54.000 -0.024 0.000 0.911 4 D CB 1.183 41.964 40.800 -0.031 0.000 1.052 4 D HN -0.075 nan 8.370 nan 0.000 0.508 5 P HA -0.041 nan 4.420 nan 0.000 0.231 5 P C 1.524 178.810 177.300 -0.023 0.000 1.168 5 P CA 0.061 63.150 63.100 -0.018 0.000 0.779 5 P CB 0.759 32.450 31.700 -0.016 0.000 0.844 6 I N 0.941 121.492 120.570 -0.032 0.000 2.202 6 I HA -0.134 4.036 4.170 -0.000 0.000 0.242 6 I C 2.498 178.589 176.117 -0.043 0.000 1.091 6 I CA 1.420 62.696 61.300 -0.040 0.000 1.368 6 I CB -1.832 36.138 38.000 -0.051 0.000 1.058 6 I HN -0.058 nan 8.210 nan 0.000 0.410 7 A N 0.126 122.919 122.820 -0.044 0.000 2.066 7 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 7 A C 2.029 179.596 177.584 -0.028 0.000 1.157 7 A CA 1.720 53.731 52.037 -0.043 0.000 0.670 7 A CB -0.662 18.311 19.000 -0.045 0.000 0.804 7 A HN 0.409 nan 8.150 nan 0.000 0.453 8 D N -0.745 119.642 120.400 -0.022 0.000 2.117 8 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 8 D C 1.951 178.246 176.300 -0.008 0.000 0.982 8 D CA 1.532 55.524 54.000 -0.012 0.000 0.828 8 D CB -0.187 40.607 40.800 -0.010 0.000 0.967 8 D HN 0.426 nan 8.370 nan 0.000 0.464 9 M N 0.021 119.614 119.600 -0.012 0.000 2.084 9 M HA -0.188 4.292 4.480 -0.000 0.000 0.259 9 M C 2.000 178.295 176.300 -0.008 0.000 1.072 9 M CA 1.447 56.742 55.300 -0.008 0.000 1.107 9 M CB -0.427 32.165 32.600 -0.014 0.000 1.299 9 M HN 0.106 nan 8.290 nan 0.000 0.413 10 L N -0.253 120.958 121.223 -0.021 0.000 2.034 10 L HA -0.288 4.052 4.340 -0.000 0.000 0.217 10 L C 2.646 179.511 176.870 -0.008 0.000 1.077 10 L CA 2.263 57.089 54.840 -0.023 0.000 0.769 10 L CB -1.320 40.714 42.059 -0.041 0.000 0.890 10 L HN 0.494 nan 8.230 nan 0.000 0.435 11 T N -1.082 113.468 114.554 -0.007 0.000 2.904 11 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 11 T C 2.026 176.733 174.700 0.012 0.000 1.059 11 T CA 0.949 63.050 62.100 0.002 0.000 1.137 11 T CB 0.036 68.903 68.868 -0.002 0.000 0.879 11 T HN 0.237 nan 8.240 nan 0.000 0.467 12 R N 0.154 120.661 120.500 0.012 0.000 2.073 12 R HA 0.029 4.369 4.340 -0.000 0.000 0.234 12 R C 2.410 178.727 176.300 0.029 0.000 1.134 12 R CA 1.548 57.660 56.100 0.021 0.000 0.952 12 R CB -0.415 29.897 30.300 0.019 0.000 0.850 12 R HN 0.443 nan 8.270 nan 0.000 0.433 13 I N 0.204 120.790 120.570 0.026 0.000 2.099 13 I HA -0.344 3.826 4.170 -0.000 0.000 0.239 13 I C 2.749 178.887 176.117 0.034 0.000 1.066 13 I CA 1.450 62.768 61.300 0.031 0.000 1.324 13 I CB -0.371 37.643 38.000 0.024 0.000 1.037 13 I HN 0.162 nan 8.210 nan 0.000 0.401 14 R N 1.379 121.896 120.500 0.028 0.000 2.103 14 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 14 R C 1.863 178.188 176.300 0.042 0.000 1.142 14 R CA 2.315 58.435 56.100 0.033 0.000 0.960 14 R CB -0.345 29.970 30.300 0.026 0.000 0.858 14 R HN 0.421 nan 8.270 nan 0.000 0.439 15 N N -1.125 117.599 118.700 0.039 0.000 2.512 15 N HA -0.036 4.704 4.740 -0.000 0.000 0.183 15 N C 1.326 176.872 175.510 0.060 0.000 1.073 15 N CA 0.518 53.594 53.050 0.044 0.000 0.911 15 N CB 0.199 38.706 38.487 0.033 0.000 0.964 15 N HN 0.377 nan 8.380 nan 0.000 0.447 16 G N 0.546 109.387 108.800 0.069 0.000 2.473 16 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.212 16 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.212 16 G C 1.291 176.286 174.900 0.159 0.000 1.211 16 G CA 0.172 45.333 45.100 0.101 0.000 0.813 16 G HN 0.145 nan 8.290 nan 0.000 0.541 17 Q N 0.482 120.352 119.800 0.117 0.000 2.217 17 Q HA -0.195 4.145 4.340 -0.000 0.000 0.209 17 Q C 2.787 178.914 176.000 0.211 0.000 0.988 17 Q CA 1.655 57.522 55.803 0.105 0.000 0.878 17 Q CB -0.376 28.341 28.738 -0.036 0.000 0.909 17 Q HN 0.479 nan 8.270 nan 0.000 0.424 18 A N 0.307 123.209 122.820 0.136 0.000 1.975 18 A HA 0.192 4.512 4.320 -0.000 0.000 0.215 18 A C 1.855 179.503 177.584 0.108 0.000 1.170 18 A CA 0.944 53.049 52.037 0.114 0.000 0.656 18 A CB -0.011 19.033 19.000 0.073 0.000 0.821 18 A HN 0.268 nan 8.150 nan 0.000 0.449 19 A N -0.038 122.845 122.820 0.105 0.000 2.476 19 A HA 0.262 4.582 4.320 -0.000 0.000 0.263 19 A C 0.545 178.168 177.584 0.066 0.000 1.342 19 A CA -0.299 51.781 52.037 0.072 0.000 0.926 19 A CB -0.870 18.165 19.000 0.057 0.000 1.019 19 A HN 0.421 nan 8.150 nan 0.000 0.515 20 N N 0.511 119.271 118.700 0.100 0.000 2.712 20 N HA -0.145 4.595 4.740 -0.000 0.000 0.263 20 N C -0.448 174.988 175.510 -0.124 0.000 0.954 20 N CA 0.923 53.932 53.050 -0.069 0.000 0.812 20 N CB -0.213 38.169 38.487 -0.174 0.000 0.912 20 N HN 0.386 nan 8.380 nan 0.000 0.551 21 K N 0.769 121.228 120.400 0.099 0.000 2.449 21 K HA 0.376 4.696 4.320 -0.000 0.000 0.257 21 K C -0.350 176.386 176.600 0.225 0.000 0.989 21 K CA -0.389 55.950 56.287 0.085 0.000 0.916 21 K CB 0.990 33.539 32.500 0.082 0.000 1.136 21 K HN 0.189 nan 8.250 nan 0.000 0.439 22 A N 2.735 125.663 122.820 0.179 0.000 3.033 22 A HA 0.511 4.831 4.320 -0.000 0.000 0.250 22 A C -0.116 177.570 177.584 0.169 0.000 1.633 22 A CA 0.155 52.388 52.037 0.327 0.000 1.290 22 A CB -0.435 18.719 19.000 0.257 0.000 1.048 22 A HN 0.609 nan 8.150 nan 0.000 0.648 23 A N -0.767 122.136 122.820 0.137 0.000 2.599 23 A HA 0.627 4.947 4.320 -0.000 0.000 0.294 23 A C -1.428 176.203 177.584 0.078 0.000 1.055 23 A CA -0.362 51.728 52.037 0.088 0.000 0.683 23 A CB 1.077 20.114 19.000 0.063 0.000 1.278 23 A HN 0.780 nan 8.150 nan 0.000 0.412 24 V N 1.604 121.556 119.914 0.064 0.000 2.655 24 V HA 0.699 4.819 4.120 -0.000 0.000 0.301 24 V C -0.149 175.974 176.094 0.048 0.000 1.082 24 V CA 0.234 62.568 62.300 0.055 0.000 0.899 24 V CB 2.164 34.020 31.823 0.056 0.000 1.014 24 V HN 1.476 nan 8.190 nan 0.000 0.429 25 T N 3.992 118.570 114.554 0.040 0.000 2.829 25 T HA 0.925 5.275 4.350 -0.000 0.000 0.280 25 T C -0.721 173.997 174.700 0.030 0.000 0.999 25 T CA -0.624 61.497 62.100 0.035 0.000 0.983 25 T CB 1.643 70.529 68.868 0.030 0.000 0.968 25 T HN 1.008 nan 8.240 nan 0.000 0.446 26 M N 1.247 120.864 119.600 0.029 0.000 2.449 26 M HA 0.545 5.025 4.480 -0.000 0.000 0.291 26 M C -3.343 172.969 176.300 0.019 0.000 1.148 26 M CA -1.908 53.405 55.300 0.022 0.000 0.925 26 M CB 1.585 34.197 32.600 0.020 0.000 1.767 26 M HN 0.228 nan 8.290 nan 0.000 0.503 27 P HA 0.104 nan 4.420 nan 0.000 0.264 27 P C -0.746 176.558 177.300 0.008 0.000 1.183 27 P CA 0.241 63.348 63.100 0.011 0.000 0.763 27 P CB 0.918 32.622 31.700 0.007 0.000 0.807 28 S N 1.951 117.656 115.700 0.008 0.000 2.654 28 S HA 0.645 5.115 4.470 -0.000 0.000 0.283 28 S C -0.380 174.217 174.600 -0.006 0.000 1.180 28 S CA -0.284 57.918 58.200 0.004 0.000 1.021 28 S CB 0.356 63.563 63.200 0.012 0.000 1.018 28 S HN 0.416 nan 8.310 nan 0.000 0.532 29 S N 1.574 117.264 115.700 -0.017 0.000 2.564 29 S HA 0.468 4.938 4.470 -0.000 0.000 0.274 29 S C 0.354 174.932 174.600 -0.037 0.000 1.124 29 S CA -0.715 57.471 58.200 -0.023 0.000 0.869 29 S CB 1.211 64.396 63.200 -0.024 0.000 1.105 29 S HN 0.649 nan 8.310 nan 0.000 0.472 30 K N 1.408 121.787 120.400 -0.036 0.000 2.097 30 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 30 K C 1.714 178.278 176.600 -0.061 0.000 1.049 30 K CA 1.204 57.463 56.287 -0.047 0.000 0.933 30 K CB -0.733 31.746 32.500 -0.035 0.000 0.717 30 K HN 0.556 nan 8.250 nan 0.000 0.442 31 L N 1.507 122.699 121.223 -0.051 0.000 2.095 31 L HA -0.017 4.323 4.340 -0.000 0.000 0.204 31 L C 1.892 178.723 176.870 -0.066 0.000 1.080 31 L CA 1.616 56.423 54.840 -0.055 0.000 0.759 31 L CB -0.323 41.712 42.059 -0.041 0.000 0.914 31 L HN -0.030 nan 8.230 nan 0.000 0.439 32 K N -0.682 119.683 120.400 -0.057 0.000 2.127 32 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 32 K C 1.879 178.428 176.600 -0.085 0.000 1.047 32 K CA 1.940 58.193 56.287 -0.057 0.000 0.927 32 K CB -0.388 32.090 32.500 -0.038 0.000 0.716 32 K HN 0.326 nan 8.250 nan 0.000 0.450 33 V N 0.866 120.708 119.914 -0.119 0.000 2.323 33 V HA -0.168 3.952 4.120 -0.000 0.000 0.244 33 V C 2.318 178.270 176.094 -0.237 0.000 1.041 33 V CA 1.740 63.908 62.300 -0.219 0.000 1.025 33 V CB -0.797 30.868 31.823 -0.264 0.000 0.656 33 V HN 0.303 nan 8.190 nan 0.000 0.451 34 A N -0.158 122.562 122.820 -0.167 0.000 2.148 34 A HA -0.206 4.114 4.320 -0.000 0.000 0.222 34 A C 2.136 179.652 177.584 -0.114 0.000 1.161 34 A CA 1.969 53.925 52.037 -0.134 0.000 0.662 34 A CB -0.634 18.313 19.000 -0.089 0.000 0.799 34 A HN 0.584 nan 8.150 nan 0.000 0.466 35 I N -1.132 119.372 120.570 -0.110 0.000 2.270 35 I HA -0.122 4.048 4.170 -0.000 0.000 0.239 35 I C 2.963 179.032 176.117 -0.080 0.000 1.080 35 I CA 0.759 62.007 61.300 -0.087 0.000 1.383 35 I CB -0.584 37.371 38.000 -0.074 0.000 1.097 35 I HN 0.304 nan 8.210 nan 0.000 0.420 36 A N 1.432 124.197 122.820 -0.091 0.000 1.927 36 A HA -0.325 3.995 4.320 -0.000 0.000 0.220 36 A C 2.141 179.731 177.584 0.010 0.000 1.185 36 A CA 2.505 54.525 52.037 -0.029 0.000 0.639 36 A CB -1.091 17.889 19.000 -0.034 0.000 0.820 36 A HN 0.555 nan 8.150 nan 0.000 0.451 37 N N 0.313 118.953 118.700 -0.101 0.000 2.205 37 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 37 N C 1.629 177.158 175.510 0.031 0.000 1.015 37 N CA 1.914 54.960 53.050 -0.007 0.000 0.862 37 N CB -0.360 38.074 38.487 -0.089 0.000 0.986 37 N HN 0.280 nan 8.380 nan 0.000 0.429 38 V N 1.881 121.788 119.914 -0.011 0.000 2.229 38 V HA -0.210 3.910 4.120 -0.000 0.000 0.243 38 V C 2.651 178.754 176.094 0.016 0.000 1.042 38 V CA 1.424 63.718 62.300 -0.010 0.000 1.000 38 V CB -0.795 30.998 31.823 -0.051 0.000 0.637 38 V HN 0.228 nan 8.190 nan 0.000 0.446 39 L N -0.112 121.112 121.223 0.002 0.000 2.081 39 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 39 L C 2.580 179.545 176.870 0.157 0.000 1.080 39 L CA 2.044 56.913 54.840 0.048 0.000 0.754 39 L CB -0.757 41.323 42.059 0.036 0.000 0.893 39 L HN 0.352 nan 8.230 nan 0.000 0.433 40 K N 0.681 121.162 120.400 0.136 0.000 1.984 40 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 40 K C 1.823 178.496 176.600 0.121 0.000 1.046 40 K CA 1.506 57.878 56.287 0.141 0.000 0.934 40 K CB 0.024 32.633 32.500 0.181 0.000 0.717 40 K HN 0.004 nan 8.250 nan 0.000 0.438 41 E N 0.583 120.847 120.200 0.107 0.000 2.505 41 E HA -0.078 4.271 4.350 -0.000 0.000 0.197 41 E C -0.127 176.529 176.600 0.092 0.000 1.111 41 E CA 0.536 56.987 56.400 0.085 0.000 0.887 41 E CB 0.270 30.011 29.700 0.069 0.000 0.913 41 E HN 0.226 nan 8.360 nan 0.000 0.517 42 E N -1.110 119.175 120.200 0.142 0.000 2.810 42 E HA 0.176 4.526 4.350 -0.000 0.000 0.214 42 E C 0.210 176.996 176.600 0.310 0.000 0.980 42 E CA 0.285 56.812 56.400 0.211 0.000 1.159 42 E CB 0.665 30.488 29.700 0.205 0.000 1.047 42 E HN 0.191 nan 8.360 nan 0.000 0.484 43 G N 1.439 110.342 108.800 0.173 0.000 2.367 43 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.295 43 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.295 43 G C 0.211 175.065 174.900 -0.077 0.000 1.019 43 G CA 0.475 45.593 45.100 0.030 0.000 1.224 43 G HN 0.329 nan 8.290 nan 0.000 0.510 44 F N -0.720 119.215 119.950 -0.024 0.000 2.876 44 F HA 0.365 4.892 4.527 -0.000 0.000 0.344 44 F C 1.218 176.996 175.800 -0.036 0.000 1.029 44 F CA 0.271 58.249 58.000 -0.036 0.000 1.154 44 F CB 0.603 39.588 39.000 -0.025 0.000 1.040 44 F HN 0.407 nan 8.300 nan 0.000 0.576 45 I N -3.403 117.253 120.570 0.143 0.000 2.918 45 I HA 0.342 4.512 4.170 -0.000 0.000 0.301 45 I C 0.635 176.792 176.117 0.066 0.000 1.312 45 I CA -0.807 60.542 61.300 0.081 0.000 1.007 45 I CB 1.960 40.018 38.000 0.097 0.000 1.281 45 I HN -0.120 nan 8.210 nan 0.000 0.440 46 E N 2.413 122.639 120.200 0.044 0.000 2.017 46 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 46 E C -0.400 176.213 176.600 0.023 0.000 0.997 46 E CA 2.047 58.464 56.400 0.030 0.000 0.804 46 E CB 0.274 29.988 29.700 0.023 0.000 0.757 46 E HN 0.881 nan 8.360 nan 0.000 0.448 47 D N -1.587 118.825 120.400 0.021 0.000 2.720 47 D HA 0.037 4.677 4.640 -0.000 0.000 0.239 47 D C -0.446 175.859 176.300 0.009 0.000 1.218 47 D CA -0.637 53.347 54.000 -0.027 0.000 0.748 47 D CB -0.190 40.519 40.800 -0.152 0.000 1.387 47 D HN 0.084 nan 8.370 nan 0.000 0.438 48 F N -0.022 119.940 119.950 0.020 0.000 2.299 48 F HA 0.783 5.309 4.527 -0.000 0.000 0.293 48 F C 0.042 175.851 175.800 0.016 0.000 1.252 48 F CA -0.310 57.700 58.000 0.017 0.000 1.160 48 F CB 0.705 39.712 39.000 0.012 0.000 1.405 48 F HN 0.375 nan 8.300 nan 0.000 0.517 49 K N 0.623 121.149 120.400 0.210 0.000 2.577 49 K HA 0.243 4.563 4.320 -0.000 0.000 0.267 49 K C -1.997 174.704 176.600 0.168 0.000 0.979 49 K CA -0.571 55.760 56.287 0.073 0.000 0.942 49 K CB 2.213 34.700 32.500 -0.022 0.000 1.343 49 K HN 0.657 nan 8.250 nan 0.000 0.436 50 V N 3.843 123.863 119.914 0.178 0.000 2.125 50 V HA 0.163 4.283 4.120 -0.000 0.000 0.263 50 V C -0.363 175.774 176.094 0.072 0.000 1.365 50 V CA -0.075 62.301 62.300 0.126 0.000 1.276 50 V CB 0.184 32.084 31.823 0.130 0.000 1.350 50 V HN 0.591 nan 8.190 nan 0.000 0.487 51 E N 4.004 124.237 120.200 0.055 0.000 2.860 51 E HA 0.348 4.698 4.350 -0.000 0.000 0.318 51 E C 0.590 177.208 176.600 0.031 0.000 1.481 51 E CA 0.432 56.853 56.400 0.035 0.000 1.613 51 E CB -0.021 29.695 29.700 0.028 0.000 1.279 51 E HN 0.774 nan 8.360 nan 0.000 0.489 52 G N 0.149 108.969 108.800 0.033 0.000 2.662 52 G HA2 0.273 4.233 3.960 -0.000 0.000 0.302 52 G HA3 0.273 4.233 3.960 -0.000 0.000 0.302 52 G C -0.332 174.581 174.900 0.023 0.000 1.389 52 G CA -0.650 44.466 45.100 0.026 0.000 0.998 52 G HN -0.012 nan 8.290 nan 0.000 0.502 53 D N 0.551 120.962 120.400 0.017 0.000 2.373 53 D HA 0.046 4.686 4.640 -0.000 0.000 0.265 53 D C 2.140 178.448 176.300 0.013 0.000 1.316 53 D CA 1.260 55.268 54.000 0.015 0.000 1.005 53 D CB -0.142 40.665 40.800 0.012 0.000 0.936 53 D HN 0.404 nan 8.370 nan 0.000 0.299 54 T N -0.265 114.295 114.554 0.011 0.000 2.937 54 T HA -0.007 4.343 4.350 -0.000 0.000 0.260 54 T C 0.488 175.194 174.700 0.009 0.000 1.051 54 T CA 0.661 62.766 62.100 0.009 0.000 1.141 54 T CB 0.058 68.931 68.868 0.007 0.000 0.879 54 T HN -0.110 nan 8.240 nan 0.000 0.459 55 K N 2.731 123.137 120.400 0.009 0.000 2.291 55 K HA 0.354 4.674 4.320 -0.000 0.000 0.242 55 K C -2.789 173.819 176.600 0.012 0.000 1.098 55 K CA -1.828 54.465 56.287 0.009 0.000 1.036 55 K CB 1.305 33.810 32.500 0.009 0.000 1.655 55 K HN 0.274 nan 8.250 nan 0.000 0.432 56 P HA -0.080 nan 4.420 nan 0.000 0.260 56 P C -0.728 176.584 177.300 0.020 0.000 1.185 56 P CA 0.089 63.200 63.100 0.018 0.000 0.763 56 P CB 0.568 32.278 31.700 0.016 0.000 0.776 57 E N 3.303 123.519 120.200 0.027 0.000 2.155 57 E HA 0.323 4.673 4.350 -0.000 0.000 0.264 57 E C -1.096 175.529 176.600 0.042 0.000 0.886 57 E CA -0.711 55.706 56.400 0.029 0.000 0.752 57 E CB 0.481 30.197 29.700 0.026 0.000 1.133 57 E HN 0.239 nan 8.360 nan 0.000 0.414 58 L N 3.634 124.883 121.223 0.044 0.000 2.350 58 L HA 0.512 4.852 4.340 -0.000 0.000 0.275 58 L C -0.694 176.216 176.870 0.067 0.000 1.099 58 L CA -0.090 54.790 54.840 0.066 0.000 0.808 58 L CB 1.350 43.443 42.059 0.055 0.000 1.149 58 L HN 0.695 nan 8.230 nan 0.000 0.442 59 E N 5.352 125.604 120.200 0.087 0.000 2.234 59 E HA 0.410 4.760 4.350 -0.000 0.000 0.266 59 E C -1.774 174.879 176.600 0.087 0.000 0.877 59 E CA -0.598 55.845 56.400 0.071 0.000 0.758 59 E CB 1.914 31.645 29.700 0.052 0.000 1.170 59 E HN 0.651 nan 8.360 nan 0.000 0.415 60 L N 2.992 124.261 121.223 0.076 0.000 2.356 60 L HA 0.383 4.723 4.340 -0.000 0.000 0.277 60 L C -0.216 176.695 176.870 0.068 0.000 0.996 60 L CA -0.740 54.149 54.840 0.082 0.000 0.822 60 L CB 2.177 44.284 42.059 0.080 0.000 1.256 60 L HN 0.431 nan 8.230 nan 0.000 0.413 61 T N 4.197 118.788 114.554 0.061 0.000 2.729 61 T HA 0.362 4.712 4.350 -0.000 0.000 0.296 61 T C 0.319 175.055 174.700 0.060 0.000 0.928 61 T CA -0.592 61.545 62.100 0.062 0.000 1.045 61 T CB 0.739 69.635 68.868 0.046 0.000 0.902 61 T HN 0.141 nan 8.240 nan 0.000 0.500 62 L N 2.884 124.150 121.223 0.072 0.000 2.479 62 L HA 0.492 4.832 4.340 -0.000 0.000 0.248 62 L C 0.653 177.494 176.870 -0.047 0.000 1.205 62 L CA -0.044 54.790 54.840 -0.009 0.000 0.817 62 L CB 0.066 42.105 42.059 -0.034 0.000 1.162 62 L HN 0.606 nan 8.230 nan 0.000 0.486 63 K N 0.582 120.842 120.400 -0.232 0.000 2.397 63 K HA 0.479 4.799 4.320 -0.000 0.000 0.253 63 K C -1.695 174.686 176.600 -0.365 0.000 0.932 63 K CA -0.360 55.830 56.287 -0.161 0.000 0.795 63 K CB 1.771 34.219 32.500 -0.087 0.000 1.159 63 K HN 0.243 nan 8.250 nan 0.000 0.424 64 Y N 2.582 122.924 120.300 0.071 0.000 2.326 64 Y HA 0.268 4.818 4.550 -0.000 0.000 0.331 64 Y C -0.004 175.980 175.900 0.140 0.000 0.962 64 Y CA -0.844 57.307 58.100 0.086 0.000 1.167 64 Y CB 0.876 39.365 38.460 0.049 0.000 1.148 64 Y HN 0.576 nan 8.280 nan 0.000 0.463 65 F N 1.315 121.315 119.950 0.084 0.000 2.646 65 F HA 0.206 4.733 4.527 -0.000 0.000 0.180 65 F C 1.533 177.361 175.800 0.047 0.000 1.185 65 F CA 0.347 58.369 58.000 0.037 0.000 0.926 65 F CB -0.268 38.725 39.000 -0.011 0.000 1.668 65 F HN 0.449 nan 8.300 nan 0.000 0.658 66 Q N 0.184 119.721 119.800 -0.438 0.000 0.771 66 Q HA 0.122 4.462 4.340 -0.000 0.000 0.881 66 Q C 1.615 177.561 176.000 -0.091 0.000 0.861 66 Q CA 1.898 57.476 55.803 -0.375 0.000 0.879 66 Q CB -1.254 27.367 28.738 -0.195 0.000 1.248 66 Q HN 0.687 nan 8.270 nan 0.000 0.173 67 G N -0.631 108.161 108.800 -0.013 0.000 3.233 67 G HA2 0.169 4.129 3.960 -0.000 0.000 0.227 67 G HA3 0.169 4.129 3.960 -0.000 0.000 0.227 67 G C -0.158 174.786 174.900 0.072 0.000 1.175 67 G CA 0.006 45.117 45.100 0.019 0.000 0.781 67 G HN 0.006 nan 8.290 nan 0.000 0.542 68 K N -1.246 119.226 120.400 0.120 0.000 2.533 68 K HA 0.620 4.940 4.320 -0.000 0.000 0.272 68 K C 0.303 177.019 176.600 0.192 0.000 0.985 68 K CA -0.703 55.675 56.287 0.151 0.000 0.876 68 K CB 2.187 34.751 32.500 0.108 0.000 1.452 68 K HN 0.034 nan 8.250 nan 0.000 0.439 69 A N 0.435 123.343 122.820 0.147 0.000 2.550 69 A HA 0.110 4.430 4.320 -0.000 0.000 0.238 69 A C 1.008 178.553 177.584 -0.064 0.000 1.783 69 A CA 0.847 52.845 52.037 -0.065 0.000 0.940 69 A CB -0.376 18.509 19.000 -0.192 0.000 1.597 69 A HN 0.344 nan 8.150 nan 0.000 0.713 70 V N -2.003 117.822 119.914 -0.149 0.000 3.102 70 V HA 0.066 4.185 4.120 -0.000 0.000 0.225 70 V C 0.338 176.363 176.094 -0.115 0.000 1.301 70 V CA 0.413 62.612 62.300 -0.167 0.000 1.308 70 V CB -0.014 31.653 31.823 -0.261 0.000 1.129 70 V HN 0.415 nan 8.190 nan 0.000 0.502 71 V N 2.744 122.653 119.914 -0.008 0.000 2.393 71 V HA 0.055 4.175 4.120 -0.000 0.000 0.257 71 V C 1.460 177.614 176.094 0.100 0.000 1.040 71 V CA 0.451 62.850 62.300 0.164 0.000 1.097 71 V CB 0.084 32.025 31.823 0.197 0.000 1.101 71 V HN 0.498 nan 8.190 nan 0.000 0.479 72 E N 4.041 124.305 120.200 0.107 0.000 2.007 72 E HA -0.138 4.212 4.350 -0.000 0.000 0.203 72 E C 1.148 177.792 176.600 0.074 0.000 1.020 72 E CA 1.705 58.150 56.400 0.074 0.000 0.845 72 E CB 0.058 29.800 29.700 0.071 0.000 0.779 72 E HN 0.863 nan 8.360 nan 0.000 0.466 73 S N -1.112 114.639 115.700 0.085 0.000 2.548 73 S HA 0.565 5.035 4.470 -0.000 0.000 0.286 73 S C -0.741 173.900 174.600 0.069 0.000 1.098 73 S CA -0.883 57.358 58.200 0.068 0.000 0.930 73 S CB 1.774 65.010 63.200 0.059 0.000 1.070 73 S HN 0.239 nan 8.310 nan 0.000 0.480 74 I N 2.168 122.765 120.570 0.046 0.000 2.796 74 I HA 0.355 4.525 4.170 -0.000 0.000 0.279 74 I C -0.787 175.331 176.117 0.002 0.000 1.289 74 I CA -0.099 61.214 61.300 0.021 0.000 1.021 74 I CB 1.043 39.048 38.000 0.009 0.000 1.414 74 I HN 0.658 nan 8.210 nan 0.000 0.562 75 Q N 4.161 123.970 119.800 0.015 0.000 2.249 75 Q HA 0.475 4.815 4.340 -0.000 0.000 0.226 75 Q C -0.224 175.715 176.000 -0.101 0.000 0.983 75 Q CA -0.481 55.314 55.803 -0.014 0.000 0.930 75 Q CB 1.482 30.241 28.738 0.035 0.000 1.193 75 Q HN 0.477 nan 8.270 nan 0.000 0.508 76 R N 0.269 120.699 120.500 -0.117 0.000 2.720 76 R HA 0.565 4.904 4.340 -0.000 0.000 0.272 76 R C -0.237 175.923 176.300 -0.233 0.000 0.991 76 R CA -0.241 55.754 56.100 -0.176 0.000 1.010 76 R CB 1.133 31.364 30.300 -0.116 0.000 1.141 76 R HN 0.462 nan 8.270 nan 0.000 0.494 77 V N 0.032 119.770 119.914 -0.295 0.000 5.356 77 V HA 0.167 4.287 4.120 -0.000 0.000 0.145 77 V C 0.317 176.291 176.094 -0.201 0.000 0.911 77 V CA -0.264 61.866 62.300 -0.283 0.000 1.415 77 V CB -0.381 31.173 31.823 -0.448 0.000 2.421 77 V HN 0.819 nan 8.190 nan 0.000 0.351 78 S N 3.088 118.658 115.700 -0.217 0.000 3.205 78 S HA -0.019 4.451 4.470 -0.000 0.000 0.381 78 S C 0.296 174.797 174.600 -0.165 0.000 1.122 78 S CA 0.050 58.120 58.200 -0.215 0.000 1.485 78 S CB -0.933 62.108 63.200 -0.265 0.000 1.058 78 S HN 0.574 nan 8.310 nan 0.000 0.570 79 R N 4.711 125.130 120.500 -0.135 0.000 2.856 79 R HA 0.572 4.912 4.340 -0.000 0.000 0.258 79 R C -2.167 174.085 176.300 -0.080 0.000 1.066 79 R CA -2.107 53.935 56.100 -0.097 0.000 1.045 79 R CB 0.258 30.510 30.300 -0.080 0.000 1.178 79 R HN 0.204 nan 8.270 nan 0.000 0.499 80 P HA -0.166 nan 4.420 nan 0.000 0.218 80 P C 1.092 178.371 177.300 -0.035 0.000 1.148 80 P CA 1.922 64.999 63.100 -0.038 0.000 0.822 80 P CB -0.120 31.563 31.700 -0.028 0.000 0.784 81 G N -1.006 107.771 108.800 -0.039 0.000 2.623 81 G HA2 0.062 4.021 3.960 -0.000 0.000 0.214 81 G HA3 0.062 4.021 3.960 -0.000 0.000 0.214 81 G C 0.700 175.575 174.900 -0.041 0.000 1.138 81 G CA 0.084 45.164 45.100 -0.033 0.000 0.794 81 G HN 0.296 nan 8.290 nan 0.000 0.535 82 L N 1.111 122.296 121.223 -0.062 0.000 2.491 82 L HA 0.311 4.651 4.340 -0.000 0.000 0.260 82 L C -0.745 176.043 176.870 -0.137 0.000 1.200 82 L CA -0.822 53.970 54.840 -0.080 0.000 0.882 82 L CB 0.903 42.923 42.059 -0.066 0.000 1.058 82 L HN -0.044 nan 8.230 nan 0.000 0.487 83 R N 3.010 123.405 120.500 -0.176 0.000 2.442 83 R HA 0.430 4.770 4.340 -0.000 0.000 0.291 83 R C -0.539 175.441 176.300 -0.534 0.000 1.069 83 R CA -0.366 55.526 56.100 -0.346 0.000 1.022 83 R CB 1.368 31.467 30.300 -0.334 0.000 0.976 83 R HN 0.283 nan 8.270 nan 0.000 0.443 84 I N 4.695 124.918 120.570 -0.578 0.000 2.389 84 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 84 I C -0.481 175.352 176.117 -0.473 0.000 0.999 84 I CA -1.200 59.837 61.300 -0.438 0.000 1.129 84 I CB 1.070 38.951 38.000 -0.198 0.000 1.288 84 I HN 0.472 nan 8.210 nan 0.000 0.444 85 Y N 5.260 125.557 120.300 -0.004 0.000 2.328 85 Y HA 0.509 5.059 4.550 -0.000 0.000 0.337 85 Y C 0.240 176.143 175.900 0.005 0.000 0.966 85 Y CA -0.877 57.222 58.100 -0.003 0.000 1.136 85 Y CB 1.833 40.290 38.460 -0.005 0.000 1.170 85 Y HN 0.365 nan 8.280 nan 0.000 0.470 86 K N 1.875 122.366 120.400 0.152 0.000 2.281 86 K HA 0.542 4.862 4.320 -0.000 0.000 0.242 86 K C 0.283 176.929 176.600 0.076 0.000 0.971 86 K CA -0.864 55.479 56.287 0.093 0.000 0.834 86 K CB 1.506 34.048 32.500 0.070 0.000 1.181 86 K HN 0.551 nan 8.250 nan 0.000 0.435 87 R N 1.199 121.730 120.500 0.051 0.000 1.963 87 R HA 0.164 4.504 4.340 -0.000 0.000 0.193 87 R C 0.739 177.055 176.300 0.027 0.000 1.437 87 R CA 0.988 57.109 56.100 0.035 0.000 1.176 87 R CB -0.019 30.296 30.300 0.026 0.000 0.864 87 R HN 0.699 nan 8.270 nan 0.000 0.495 88 K N -0.970 119.442 120.400 0.021 0.000 2.907 88 K HA 0.086 4.406 4.320 -0.000 0.000 0.175 88 K C 0.489 177.097 176.600 0.013 0.000 1.860 88 K CA 0.433 56.729 56.287 0.016 0.000 1.404 88 K CB -0.038 32.469 32.500 0.011 0.000 2.100 88 K HN 0.003 nan 8.250 nan 0.000 0.616 89 D N 1.604 122.011 120.400 0.011 0.000 2.349 89 D HA -0.006 4.634 4.640 -0.000 0.000 0.224 89 D C 1.000 177.305 176.300 0.009 0.000 1.029 89 D CA 0.431 54.436 54.000 0.008 0.000 0.879 89 D CB 0.646 41.450 40.800 0.006 0.000 0.906 89 D HN 0.452 nan 8.370 nan 0.000 0.528 90 E N -0.134 120.074 120.200 0.015 0.000 2.572 90 E HA 0.151 4.501 4.350 -0.000 0.000 0.220 90 E C 0.180 176.793 176.600 0.021 0.000 0.945 90 E CA -0.231 56.179 56.400 0.017 0.000 1.070 90 E CB 0.505 30.218 29.700 0.023 0.000 1.090 90 E HN 0.151 nan 8.360 nan 0.000 0.506 91 L N 3.584 124.821 121.223 0.023 0.000 2.554 91 L HA 0.025 4.365 4.340 -0.000 0.000 0.293 91 L C -1.884 174.995 176.870 0.016 0.000 1.252 91 L CA -0.801 54.056 54.840 0.028 0.000 0.862 91 L CB 0.003 42.077 42.059 0.025 0.000 1.113 91 L HN 0.108 nan 8.230 nan 0.000 0.510 92 P HA 0.165 nan 4.420 nan 0.000 0.285 92 P C -1.665 175.595 177.300 -0.066 0.000 1.259 92 P CA -0.653 62.429 63.100 -0.029 0.000 0.794 92 P CB 0.840 32.551 31.700 0.019 0.000 0.940 93 K N 2.364 122.701 120.400 -0.104 0.000 2.473 93 K HA 0.407 4.727 4.320 -0.000 0.000 0.246 93 K C -0.346 176.166 176.600 -0.147 0.000 1.011 93 K CA -0.905 55.325 56.287 -0.094 0.000 0.984 93 K CB 0.665 33.133 32.500 -0.054 0.000 1.250 93 K HN 0.060 nan 8.250 nan 0.000 0.454 94 V N 4.080 123.880 119.914 -0.191 0.000 2.999 94 V HA -0.065 4.055 4.120 -0.000 0.000 0.307 94 V C 1.261 177.295 176.094 -0.101 0.000 1.084 94 V CA -0.111 62.060 62.300 -0.215 0.000 1.155 94 V CB -0.138 31.567 31.823 -0.198 0.000 0.975 94 V HN 1.005 nan 8.190 nan 0.000 0.490 95 M N 1.691 121.240 119.600 -0.084 0.000 2.253 95 M HA -0.300 4.180 4.480 -0.000 0.000 0.199 95 M C 0.877 177.158 176.300 -0.032 0.000 0.342 95 M CA 0.768 56.045 55.300 -0.039 0.000 0.417 95 M CB -1.612 30.984 32.600 -0.006 0.000 1.338 95 M HN 1.481 nan 8.290 nan 0.000 0.920 96 A N -1.606 121.187 122.820 -0.045 0.000 2.748 96 A HA -0.034 4.286 4.320 -0.000 0.000 0.297 96 A C 1.574 179.144 177.584 -0.023 0.000 1.508 96 A CA 2.000 54.017 52.037 -0.033 0.000 0.799 96 A CB -1.958 17.027 19.000 -0.024 0.000 1.011 96 A HN 2.003 nan 8.150 nan 0.000 0.500 97 G N -2.603 106.182 108.800 -0.025 0.000 2.561 97 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.203 97 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.203 97 G C 0.321 175.222 174.900 0.002 0.000 1.101 97 G CA -0.088 45.005 45.100 -0.012 0.000 0.711 97 G HN 1.373 nan 8.290 nan 0.000 0.511 98 L N 1.905 123.133 121.223 0.008 0.000 2.476 98 L HA 0.471 4.811 4.340 -0.000 0.000 0.264 98 L C 1.704 178.606 176.870 0.053 0.000 1.224 98 L CA 0.312 55.171 54.840 0.033 0.000 0.821 98 L CB -0.639 41.434 42.059 0.024 0.000 1.101 98 L HN 1.553 nan 8.230 nan 0.000 0.488 99 G N 1.191 110.067 108.800 0.127 0.000 2.992 99 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.340 99 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.340 99 G C -0.793 174.132 174.900 0.041 0.000 1.539 99 G CA 0.151 45.341 45.100 0.150 0.000 0.997 99 G HN 1.004 nan 8.290 nan 0.000 0.561 100 I N -3.006 117.548 120.570 -0.027 0.000 3.006 100 I HA 0.828 4.998 4.170 -0.000 0.000 0.306 100 I C 0.026 176.156 176.117 0.022 0.000 1.250 100 I CA -1.208 60.077 61.300 -0.025 0.000 0.996 100 I CB 2.069 40.041 38.000 -0.047 0.000 1.261 100 I HN 1.439 nan 8.210 nan 0.000 0.442 101 A N 3.476 126.342 122.820 0.077 0.000 2.260 101 A HA 0.676 4.996 4.320 -0.000 0.000 0.314 101 A C -0.424 177.196 177.584 0.060 0.000 1.257 101 A CA -0.591 51.564 52.037 0.197 0.000 0.871 101 A CB 1.061 20.239 19.000 0.296 0.000 1.166 101 A HN 0.546 nan 8.150 nan 0.000 0.522 102 V N 5.431 125.347 119.914 0.004 0.000 2.356 102 V HA 0.224 4.344 4.120 -0.000 0.000 0.258 102 V C 0.916 176.993 176.094 -0.028 0.000 1.065 102 V CA -0.008 62.270 62.300 -0.036 0.000 0.935 102 V CB -0.085 31.694 31.823 -0.074 0.000 1.061 102 V HN 0.800 nan 8.190 nan 0.000 0.484 103 V N 2.843 122.754 119.914 -0.005 0.000 3.781 103 V HA 0.751 4.871 4.120 -0.000 0.000 0.271 103 V C 0.365 176.458 176.094 -0.002 0.000 0.951 103 V CA -0.366 61.938 62.300 0.006 0.000 0.896 103 V CB 1.423 33.260 31.823 0.023 0.000 1.224 103 V HN 0.718 nan 8.190 nan 0.000 0.403 104 S N -0.319 115.390 115.700 0.015 0.000 2.584 104 S HA 0.587 5.057 4.470 -0.000 0.000 0.282 104 S C -0.591 174.020 174.600 0.020 0.000 1.138 104 S CA 0.031 58.238 58.200 0.011 0.000 0.987 104 S CB 0.657 63.864 63.200 0.012 0.000 1.137 104 S HN 1.490 nan 8.310 nan 0.000 0.457 105 T N 1.033 115.591 114.554 0.006 0.000 2.926 105 T HA 0.531 4.881 4.350 -0.000 0.000 0.289 105 T C 1.657 176.353 174.700 -0.007 0.000 1.054 105 T CA -0.155 61.946 62.100 0.002 0.000 1.015 105 T CB 1.125 69.994 68.868 0.002 0.000 1.167 105 T HN 0.735 nan 8.240 nan 0.000 0.526 106 S N 0.632 116.325 115.700 -0.012 0.000 2.380 106 S HA -0.176 4.293 4.470 -0.000 0.000 0.229 106 S C 0.694 175.286 174.600 -0.013 0.000 1.043 106 S CA 0.904 59.095 58.200 -0.016 0.000 1.038 106 S CB -0.837 62.352 63.200 -0.019 0.000 0.872 106 S HN 0.746 nan 8.310 nan 0.000 0.456 107 K N 2.541 122.935 120.400 -0.010 0.000 2.291 107 K HA 0.553 4.873 4.320 -0.000 0.000 0.242 107 K C 0.453 177.047 176.600 -0.009 0.000 1.098 107 K CA 0.125 56.407 56.287 -0.009 0.000 1.036 107 K CB 0.413 32.909 32.500 -0.007 0.000 1.655 107 K HN 0.534 nan 8.250 nan 0.000 0.432 108 G N 0.167 108.960 108.800 -0.012 0.000 2.814 108 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.677 108 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.677 108 G C -0.543 174.348 174.900 -0.015 0.000 1.429 108 G CA -1.052 44.039 45.100 -0.015 0.000 0.868 108 G HN 0.272 nan 8.290 nan 0.000 0.553 109 V N 2.515 122.415 119.914 -0.022 0.000 2.192 109 V HA 0.407 4.527 4.120 -0.000 0.000 0.264 109 V C 1.113 177.192 176.094 -0.025 0.000 1.155 109 V CA 0.597 62.883 62.300 -0.024 0.000 1.005 109 V CB -0.102 31.699 31.823 -0.036 0.000 1.201 109 V HN 0.690 nan 8.190 nan 0.000 0.468 110 M N 1.613 121.204 119.600 -0.015 0.000 2.308 110 M HA 0.565 5.045 4.480 -0.000 0.000 0.212 110 M C 0.795 177.087 176.300 -0.012 0.000 0.857 110 M CA -0.243 55.050 55.300 -0.012 0.000 1.856 110 M CB 0.053 32.651 32.600 -0.004 0.000 1.108 110 M HN 0.430 nan 8.290 nan 0.000 0.899 111 T N -2.486 112.065 114.554 -0.005 0.000 2.888 111 T HA 0.274 4.624 4.350 -0.000 0.000 0.288 111 T C 0.372 175.077 174.700 0.009 0.000 1.063 111 T CA -0.453 61.646 62.100 -0.003 0.000 1.010 111 T CB 1.262 70.127 68.868 -0.004 0.000 1.214 111 T HN 0.725 nan 8.240 nan 0.000 0.533 112 D N 0.657 121.067 120.400 0.016 0.000 2.097 112 D HA -0.220 4.420 4.640 -0.000 0.000 0.195 112 D C 1.843 178.150 176.300 0.011 0.000 0.989 112 D CA 0.855 54.867 54.000 0.020 0.000 0.827 112 D CB -0.233 40.581 40.800 0.023 0.000 0.966 112 D HN 0.627 nan 8.370 nan 0.000 0.456 113 R N 1.045 121.550 120.500 0.008 0.000 2.083 113 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 113 R C 2.467 178.771 176.300 0.008 0.000 1.137 113 R CA 1.781 57.885 56.100 0.008 0.000 0.951 113 R CB -0.304 30.002 30.300 0.010 0.000 0.851 113 R HN 0.243 nan 8.270 nan 0.000 0.434 114 A N 0.334 123.158 122.820 0.008 0.000 1.897 114 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 114 A C 2.276 179.864 177.584 0.006 0.000 1.181 114 A CA 1.301 53.342 52.037 0.007 0.000 0.620 114 A CB -0.585 18.418 19.000 0.006 0.000 0.821 114 A HN 0.520 nan 8.150 nan 0.000 0.443 115 A N -0.644 122.180 122.820 0.007 0.000 2.015 115 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 115 A C 2.133 179.722 177.584 0.008 0.000 1.163 115 A CA 1.741 53.783 52.037 0.008 0.000 0.646 115 A CB -0.361 18.647 19.000 0.012 0.000 0.806 115 A HN 0.411 nan 8.150 nan 0.000 0.448 116 R N -0.047 120.458 120.500 0.008 0.000 2.066 116 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 116 R C 2.147 178.450 176.300 0.005 0.000 1.131 116 R CA 1.861 57.965 56.100 0.007 0.000 0.955 116 R CB -0.421 29.882 30.300 0.006 0.000 0.851 116 R HN 0.656 nan 8.270 nan 0.000 0.432 117 Q N -1.146 118.657 119.800 0.005 0.000 2.488 117 Q HA 0.058 4.398 4.340 -0.000 0.000 0.211 117 Q C 1.294 177.296 176.000 0.003 0.000 0.967 117 Q CA 0.927 56.733 55.803 0.004 0.000 0.926 117 Q CB 0.327 29.067 28.738 0.004 0.000 0.992 117 Q HN 0.360 nan 8.270 nan 0.000 0.506 118 A N -0.275 122.547 122.820 0.004 0.000 2.195 118 A HA 0.319 4.639 4.320 -0.000 0.000 0.210 118 A C 1.515 179.101 177.584 0.002 0.000 1.165 118 A CA 0.689 52.727 52.037 0.003 0.000 0.806 118 A CB 0.025 19.026 19.000 0.003 0.000 0.847 118 A HN 0.389 nan 8.150 nan 0.000 0.482 119 G N -1.278 107.524 108.800 0.003 0.000 2.143 119 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.248 119 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.248 119 G C 0.061 174.962 174.900 0.003 0.000 0.991 119 G CA 0.848 45.950 45.100 0.003 0.000 0.689 119 G HN 1.173 nan 8.290 nan 0.000 0.522 120 L N -3.301 117.924 121.223 0.004 0.000 2.563 120 L HA 1.163 5.503 4.340 -0.000 0.000 0.255 120 L C 0.817 177.694 176.870 0.011 0.000 1.444 120 L CA -1.031 53.812 54.840 0.005 0.000 1.526 120 L CB 0.217 42.277 42.059 0.001 0.000 1.929 120 L HN 1.431 nan 8.230 nan 0.000 0.563 121 G N -3.284 105.525 108.800 0.014 0.000 2.316 121 G HA2 0.626 4.586 3.960 -0.000 0.000 0.296 121 G HA3 0.626 4.586 3.960 -0.000 0.000 0.296 121 G C -0.980 173.940 174.900 0.034 0.000 1.399 121 G CA 0.264 45.380 45.100 0.026 0.000 0.833 121 G HN 1.294 nan 8.290 nan 0.000 0.565 122 G N -1.091 107.746 108.800 0.062 0.000 2.619 122 G HA2 0.540 4.500 3.960 -0.000 0.000 0.146 122 G HA3 0.540 4.500 3.960 -0.000 0.000 0.146 122 G C -1.053 173.958 174.900 0.185 0.000 1.192 122 G CA 0.293 45.452 45.100 0.099 0.000 1.063 122 G HN 0.878 nan 8.290 nan 0.000 0.538 123 E N 0.856 121.188 120.200 0.219 0.000 2.229 123 E HA 0.413 4.763 4.350 -0.000 0.000 0.283 123 E C 0.138 176.754 176.600 0.027 0.000 1.030 123 E CA -0.641 55.856 56.400 0.163 0.000 0.836 123 E CB 0.629 30.446 29.700 0.195 0.000 1.068 123 E HN 0.496 nan 8.360 nan 0.000 0.401 124 I N 3.305 123.856 120.570 -0.032 0.000 2.281 124 I HA 0.163 4.333 4.170 -0.000 0.000 0.293 124 I C 0.264 176.281 176.117 -0.167 0.000 1.085 124 I CA -0.646 60.614 61.300 -0.067 0.000 1.257 124 I CB 0.441 38.426 38.000 -0.025 0.000 1.430 124 I HN 0.558 nan 8.210 nan 0.000 0.489 125 I N 5.892 126.375 120.570 -0.146 0.000 2.193 125 I HA -0.073 4.097 4.170 -0.000 0.000 0.240 125 I C 1.051 177.012 176.117 -0.260 0.000 1.084 125 I CA 1.296 62.495 61.300 -0.169 0.000 1.365 125 I CB -0.224 37.707 38.000 -0.114 0.000 1.064 125 I HN 0.938 nan 8.210 nan 0.000 0.410 126 C N -2.267 116.857 119.300 -0.292 0.000 3.171 126 C HA 0.572 5.032 4.460 -0.000 0.000 0.336 126 C C -1.037 173.779 174.990 -0.290 0.000 1.198 126 C CA -1.364 57.444 59.018 -0.350 0.000 1.319 126 C CB 0.242 27.866 27.740 -0.192 0.000 1.682 126 C HN 0.168 nan 8.230 nan 0.000 0.497 127 Y N 1.487 121.742 120.300 -0.074 0.000 2.334 127 Y HA 0.715 5.265 4.550 -0.000 0.000 0.328 127 Y C 0.463 176.297 175.900 -0.110 0.000 1.130 127 Y CA -1.040 57.011 58.100 -0.083 0.000 1.163 127 Y CB 1.307 39.736 38.460 -0.053 0.000 1.207 127 Y HN 0.717 nan 8.280 nan 0.000 0.471 128 V N 1.256 121.173 119.914 0.005 0.000 2.735 128 V HA 0.979 5.099 4.120 -0.000 0.000 0.310 128 V C -0.177 175.902 176.094 -0.025 0.000 1.061 128 V CA -1.038 61.180 62.300 -0.138 0.000 0.913 128 V CB 1.216 32.714 31.823 -0.541 0.000 1.005 128 V HN 0.955 nan 8.190 nan 0.000 0.428 129 A N 0.000 122.905 122.820 0.142 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.167 52.037 0.217 0.000 0.836 129 A CB 0.000 19.066 19.000 0.111 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486