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 1a3a_1_B DATA FIRST_RESID 5 DATA SEQUENCE FKLGAENIFL GRKAATKEEA IRFAGEQLVK GGYVEPEYVQ AMLDREKLTP DATA SEQUENCE TYLGESIAVP HGTVEAKDRV LKTGVVFCQY PEGVRFGEEE DDIARLVIGI DATA SEQUENCE AARNNEHIQV ITSLTNALDD ESVIERLAHT TSVDEVLELL A 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.818 175.800 0.030 0.000 0.967 5 F CA 0.000 58.017 58.000 0.029 0.000 1.383 5 F CB 0.000 38.997 39.000 -0.004 0.000 1.145 6 K N 2.231 122.735 120.400 0.173 0.000 2.090 6 K HA 0.791 4.998 4.320 -0.189 0.000 0.250 6 K C -1.622 175.076 176.600 0.164 0.000 1.004 6 K CA -1.124 55.215 56.287 0.087 0.000 0.919 6 K CB 1.696 34.253 32.500 0.094 0.000 1.045 6 K HN 0.697 nan 8.250 nan 0.000 0.471 7 L N 0.315 121.585 121.223 0.079 0.000 2.470 7 L HA 0.560 4.787 4.340 -0.189 0.000 0.268 7 L C -0.757 176.124 176.870 0.018 0.000 0.964 7 L CA 0.132 55.018 54.840 0.076 0.000 0.839 7 L CB 1.937 44.029 42.059 0.055 0.000 1.276 7 L HN 0.790 nan 8.230 nan 0.000 0.403 8 G N 1.608 110.418 108.800 0.016 0.000 2.721 8 G HA2 0.559 4.406 3.960 -0.189 0.000 0.296 8 G HA3 0.559 4.406 3.960 -0.189 0.000 0.296 8 G C 0.159 175.030 174.900 -0.048 0.000 1.383 8 G CA -0.044 45.046 45.100 -0.015 0.000 0.788 8 G HN 0.767 nan 8.290 nan 0.000 0.500 9 A N -0.703 122.080 122.820 -0.062 0.000 1.940 9 A HA -0.016 4.191 4.320 -0.189 0.000 0.219 9 A C 1.888 179.375 177.584 -0.161 0.000 1.176 9 A CA 2.334 54.309 52.037 -0.103 0.000 0.631 9 A CB -0.567 18.388 19.000 -0.076 0.000 0.814 9 A HN 0.733 nan 8.150 nan 0.000 0.446 10 E N 0.518 120.662 120.200 -0.094 0.000 2.160 10 E HA -0.218 4.019 4.350 -0.189 0.000 0.195 10 E C 0.697 177.208 176.600 -0.149 0.000 0.991 10 E CA 1.359 57.709 56.400 -0.083 0.000 0.810 10 E CB -0.117 29.598 29.700 0.024 0.000 0.742 10 E HN 0.806 nan 8.360 nan 0.000 0.466 11 N N 0.104 118.758 118.700 -0.077 0.000 2.273 11 N HA 0.107 4.734 4.740 -0.189 0.000 0.231 11 N C -0.411 175.055 175.510 -0.072 0.000 1.134 11 N CA -0.016 53.052 53.050 0.031 0.000 0.856 11 N CB 0.114 38.717 38.487 0.194 0.000 1.068 11 N HN 0.053 nan 8.380 nan 0.000 0.510 12 I N 0.748 121.097 120.570 -0.367 0.000 2.362 12 I HA 0.351 4.407 4.170 -0.189 0.000 0.289 12 I C -1.049 174.774 176.117 -0.489 0.000 0.994 12 I CA -0.826 60.373 61.300 -0.168 0.000 1.158 12 I CB 0.916 38.865 38.000 -0.085 0.000 1.315 12 I HN -0.159 nan 8.210 nan 0.000 0.451 13 F N 7.020 127.096 119.950 0.211 0.000 2.434 13 F HA 0.466 4.868 4.527 -0.209 0.000 0.367 13 F C -0.166 175.660 175.800 0.043 0.000 1.093 13 F CA -0.478 57.610 58.000 0.147 0.000 1.085 13 F CB 0.733 39.890 39.000 0.261 0.000 1.322 13 F HN 0.110 nan 8.300 nan 0.000 0.452 14 L N 1.858 123.149 121.223 0.112 0.000 2.399 14 L HA 0.625 4.851 4.340 -0.189 0.000 0.265 14 L C 1.184 178.037 176.870 -0.029 0.000 1.089 14 L CA -0.812 54.053 54.840 0.043 0.000 0.802 14 L CB 1.161 43.248 42.059 0.046 0.000 1.180 14 L HN 0.838 nan 8.230 nan 0.000 0.454 15 G N 1.052 109.807 108.800 -0.074 0.000 2.273 15 G HA2 -0.220 3.626 3.960 -0.189 0.000 0.280 15 G HA3 -0.220 3.626 3.960 -0.189 0.000 0.280 15 G C 0.266 175.059 174.900 -0.178 0.000 1.047 15 G CA -0.190 44.854 45.100 -0.093 0.000 0.869 15 G HN 0.455 nan 8.290 nan 0.000 0.502 16 R N -0.302 119.973 120.500 -0.376 0.000 2.560 16 R HA 0.623 4.849 4.340 -0.189 0.000 0.270 16 R C 0.479 176.571 176.300 -0.346 0.000 1.074 16 R CA -0.037 55.727 56.100 -0.560 0.000 1.140 16 R CB 0.764 30.390 30.300 -1.123 0.000 1.073 16 R HN 0.411 nan 8.270 nan 0.000 0.527 17 K N 0.163 120.495 120.400 -0.114 0.000 2.468 17 K HA 0.695 4.901 4.320 -0.189 0.000 0.252 17 K C -1.312 175.407 176.600 0.198 0.000 0.932 17 K CA -0.660 55.696 56.287 0.116 0.000 0.794 17 K CB 2.624 35.142 32.500 0.030 0.000 1.241 17 K HN 0.698 nan 8.250 nan 0.000 0.428 18 A N 0.816 123.751 122.820 0.192 0.000 2.547 18 A HA 0.659 4.866 4.320 -0.189 0.000 0.297 18 A C -0.231 177.338 177.584 -0.024 0.000 1.056 18 A CA -0.420 51.650 52.037 0.055 0.000 0.688 18 A CB 1.551 20.535 19.000 -0.027 0.000 1.282 18 A HN 0.733 nan 8.150 nan 0.000 0.400 19 A N 0.834 123.630 122.820 -0.040 0.000 2.021 19 A HA 0.453 4.659 4.320 -0.189 0.000 0.216 19 A C 1.223 178.748 177.584 -0.099 0.000 1.163 19 A CA 1.977 53.981 52.037 -0.056 0.000 0.676 19 A CB -0.271 18.703 19.000 -0.044 0.000 0.818 19 A HN 1.903 nan 8.150 nan 0.000 0.453 20 T N -3.814 110.663 114.554 -0.129 0.000 2.883 20 T HA 0.441 4.677 4.350 -0.189 0.000 0.296 20 T C 0.539 175.071 174.700 -0.280 0.000 1.117 20 T CA -0.148 61.839 62.100 -0.189 0.000 1.006 20 T CB 1.751 70.524 68.868 -0.159 0.000 1.191 20 T HN 0.282 nan 8.240 nan 0.000 0.508 21 K N 0.526 120.653 120.400 -0.454 0.000 2.148 21 K HA -0.067 4.139 4.320 -0.189 0.000 0.204 21 K C 1.377 177.709 176.600 -0.447 0.000 1.050 21 K CA 1.326 57.136 56.287 -0.796 0.000 0.942 21 K CB -0.252 31.283 32.500 -1.609 0.000 0.724 21 K HN 0.585 nan 8.250 nan 0.000 0.446 22 E N 1.613 121.635 120.200 -0.296 0.000 2.085 22 E HA -0.201 4.036 4.350 -0.189 0.000 0.194 22 E C 1.988 178.538 176.600 -0.084 0.000 0.994 22 E CA 1.563 57.866 56.400 -0.161 0.000 0.801 22 E CB -0.067 29.553 29.700 -0.134 0.000 0.743 22 E HN 0.504 nan 8.360 nan 0.000 0.453 23 E N 0.049 120.201 120.200 -0.080 0.000 2.077 23 E HA -0.190 4.047 4.350 -0.189 0.000 0.193 23 E C 1.979 178.613 176.600 0.057 0.000 0.989 23 E CA 0.992 57.386 56.400 -0.010 0.000 0.800 23 E CB -0.085 29.600 29.700 -0.024 0.000 0.746 23 E HN 0.268 nan 8.360 nan 0.000 0.452 24 A N 0.856 123.682 122.820 0.009 0.000 1.930 24 A HA -0.130 4.076 4.320 -0.189 0.000 0.217 24 A C 2.110 179.827 177.584 0.222 0.000 1.175 24 A CA 1.027 53.135 52.037 0.118 0.000 0.627 24 A CB -0.487 18.463 19.000 -0.084 0.000 0.815 24 A HN 0.288 nan 8.150 nan 0.000 0.443 25 I N -0.805 119.850 120.570 0.143 0.000 2.252 25 I HA -0.251 3.805 4.170 -0.189 0.000 0.245 25 I C 2.746 178.916 176.117 0.087 0.000 1.102 25 I CA 1.160 62.536 61.300 0.128 0.000 1.385 25 I CB -0.286 37.750 38.000 0.060 0.000 1.064 25 I HN 0.275 nan 8.210 nan 0.000 0.414 26 R N -0.058 120.485 120.500 0.070 0.000 2.081 26 R HA -0.201 4.025 4.340 -0.189 0.000 0.235 26 R C 2.363 178.706 176.300 0.072 0.000 1.131 26 R CA 1.723 57.856 56.100 0.055 0.000 0.960 26 R CB -0.634 29.695 30.300 0.049 0.000 0.856 26 R HN 0.260 nan 8.270 nan 0.000 0.436 27 F N 1.594 121.543 119.950 -0.000 0.000 2.069 27 F HA -0.209 4.200 4.527 -0.196 0.000 0.298 27 F C 2.372 178.120 175.800 -0.087 0.000 1.113 27 F CA 1.520 59.498 58.000 -0.036 0.000 1.214 27 F CB -0.507 38.495 39.000 0.004 0.000 0.978 27 F HN -0.007 nan 8.300 nan 0.000 0.474 28 A N 0.345 123.167 122.820 0.003 0.000 1.883 28 A HA -0.096 4.110 4.320 -0.189 0.000 0.217 28 A C 2.520 180.019 177.584 -0.142 0.000 1.186 28 A CA 1.878 53.850 52.037 -0.109 0.000 0.624 28 A CB -1.867 17.173 19.000 0.066 0.000 0.822 28 A HN 0.541 nan 8.150 nan 0.000 0.444 29 G N -0.638 108.138 108.800 -0.040 0.000 2.446 29 G HA2 -0.267 3.580 3.960 -0.189 0.000 0.217 29 G HA3 -0.267 3.580 3.960 -0.189 0.000 0.217 29 G C 1.432 176.306 174.900 -0.044 0.000 1.168 29 G CA 1.162 46.275 45.100 0.021 0.000 0.771 29 G HN 0.650 nan 8.290 nan 0.000 0.551 30 E N -0.193 119.924 120.200 -0.137 0.000 2.085 30 E HA -0.140 4.097 4.350 -0.189 0.000 0.194 30 E C 2.771 179.241 176.600 -0.218 0.000 0.994 30 E CA 1.059 57.359 56.400 -0.166 0.000 0.801 30 E CB 0.007 29.578 29.700 -0.216 0.000 0.743 30 E HN 0.301 nan 8.360 nan 0.000 0.453 31 Q N 0.034 119.594 119.800 -0.399 0.000 2.230 31 Q HA -0.064 4.162 4.340 -0.189 0.000 0.202 31 Q C 2.289 178.275 176.000 -0.024 0.000 0.963 31 Q CA 0.796 56.406 55.803 -0.322 0.000 0.866 31 Q CB -0.081 28.198 28.738 -0.766 0.000 0.931 31 Q HN 0.379 nan 8.270 nan 0.000 0.452 32 L N -0.334 120.881 121.223 -0.013 0.000 2.093 32 L HA -0.135 4.091 4.340 -0.189 0.000 0.208 32 L C 2.310 179.260 176.870 0.133 0.000 1.085 32 L CA 0.633 55.542 54.840 0.114 0.000 0.755 32 L CB -0.416 41.662 42.059 0.032 0.000 0.904 32 L HN 0.018 nan 8.230 nan 0.000 0.435 33 V N -0.185 119.756 119.914 0.046 0.000 2.270 33 V HA -0.265 3.742 4.120 -0.189 0.000 0.245 33 V C 2.454 178.560 176.094 0.021 0.000 1.043 33 V CA 1.661 63.977 62.300 0.027 0.000 1.014 33 V CB -0.516 31.315 31.823 0.012 0.000 0.645 33 V HN 0.395 nan 8.190 nan 0.000 0.447 34 K N 0.359 120.769 120.400 0.017 0.000 2.097 34 K HA -0.120 4.086 4.320 -0.189 0.000 0.206 34 K C 2.060 178.685 176.600 0.041 0.000 1.049 34 K CA 1.489 57.791 56.287 0.024 0.000 0.933 34 K CB -0.562 31.953 32.500 0.024 0.000 0.717 34 K HN 0.567 nan 8.250 nan 0.000 0.442 35 G N 0.012 108.870 108.800 0.097 0.000 2.744 35 G HA2 0.029 3.876 3.960 -0.189 0.000 0.211 35 G HA3 0.029 3.876 3.960 -0.189 0.000 0.211 35 G C 0.852 175.620 174.900 -0.220 0.000 1.143 35 G CA 0.519 45.656 45.100 0.061 0.000 0.788 35 G HN 0.418 nan 8.290 nan 0.000 0.534 36 G N -1.194 107.518 108.800 -0.145 0.000 2.137 36 G HA2 -0.327 3.519 3.960 -0.189 0.000 0.237 36 G HA3 -0.327 3.519 3.960 -0.189 0.000 0.237 36 G C 0.717 175.453 174.900 -0.274 0.000 1.002 36 G CA 0.644 45.623 45.100 -0.202 0.000 0.702 36 G HN 0.432 nan 8.290 nan 0.000 0.515 37 Y N -0.440 119.831 120.300 -0.050 0.000 2.347 37 Y HA 0.382 4.848 4.550 -0.139 0.000 0.294 37 Y C 1.811 177.619 175.900 -0.154 0.000 1.117 37 Y CA 1.227 59.276 58.100 -0.086 0.000 1.184 37 Y CB 0.310 38.716 38.460 -0.089 0.000 1.047 37 Y HN 0.722 nan 8.280 nan 0.000 0.546 38 V N -2.914 116.989 119.914 -0.019 0.000 3.130 38 V HA 0.498 4.505 4.120 -0.189 0.000 0.310 38 V C -0.713 175.364 176.094 -0.027 0.000 1.158 38 V CA -1.609 60.617 62.300 -0.123 0.000 1.029 38 V CB 2.107 33.706 31.823 -0.374 0.000 1.057 38 V HN -0.016 nan 8.190 nan 0.000 0.436 39 E N 2.169 122.371 120.200 0.003 0.000 2.349 39 E HA 0.341 4.577 4.350 -0.189 0.000 0.262 39 E C -1.921 174.721 176.600 0.071 0.000 1.088 39 E CA -1.666 54.755 56.400 0.034 0.000 0.899 39 E CB 1.297 31.020 29.700 0.037 0.000 1.044 39 E HN 0.579 nan 8.360 nan 0.000 0.420 40 P HA -0.183 nan 4.420 nan 0.000 0.217 40 P C 0.461 177.804 177.300 0.072 0.000 1.148 40 P CA 1.285 64.418 63.100 0.055 0.000 0.828 40 P CB 0.235 31.953 31.700 0.031 0.000 0.783 41 E N -1.951 118.293 120.200 0.074 0.000 2.265 41 E HA -0.196 4.040 4.350 -0.189 0.000 0.196 41 E C 1.780 178.432 176.600 0.088 0.000 0.996 41 E CA 0.716 57.154 56.400 0.063 0.000 0.832 41 E CB -1.086 28.647 29.700 0.054 0.000 0.756 41 E HN 0.357 nan 8.360 nan 0.000 0.491 42 Y N 0.326 120.626 120.300 -0.001 0.000 2.274 42 Y HA -0.242 4.191 4.550 -0.194 0.000 0.290 42 Y C 1.860 177.751 175.900 -0.014 0.000 1.145 42 Y CA 0.961 59.060 58.100 -0.002 0.000 1.203 42 Y CB -0.035 38.431 38.460 0.011 0.000 0.984 42 Y HN -0.102 nan 8.280 nan 0.000 0.533 43 V N 0.093 120.064 119.914 0.095 0.000 2.255 43 V HA -0.370 3.636 4.120 -0.189 0.000 0.247 43 V C 2.315 178.367 176.094 -0.071 0.000 1.051 43 V CA 2.271 64.579 62.300 0.014 0.000 1.018 43 V CB -0.979 30.861 31.823 0.027 0.000 0.641 43 V HN 0.336 nan 8.190 nan 0.000 0.445 44 Q N 0.598 120.362 119.800 -0.060 0.000 2.181 44 Q HA -0.148 4.079 4.340 -0.189 0.000 0.205 44 Q C 2.057 177.976 176.000 -0.135 0.000 0.980 44 Q CA 2.071 57.827 55.803 -0.080 0.000 0.862 44 Q CB -0.645 28.062 28.738 -0.052 0.000 0.905 44 Q HN 0.629 nan 8.270 nan 0.000 0.429 45 A N -0.243 122.457 122.820 -0.200 0.000 1.969 45 A HA -0.144 4.063 4.320 -0.189 0.000 0.218 45 A C 2.041 179.422 177.584 -0.339 0.000 1.169 45 A CA 1.542 53.414 52.037 -0.276 0.000 0.635 45 A CB -0.478 18.307 19.000 -0.358 0.000 0.810 45 A HN 0.508 nan 8.150 nan 0.000 0.445 46 M N -0.721 118.657 119.600 -0.370 0.000 2.175 46 M HA -0.054 4.312 4.480 -0.189 0.000 0.264 46 M C 1.960 178.140 176.300 -0.199 0.000 1.063 46 M CA 1.204 56.324 55.300 -0.300 0.000 1.119 46 M CB -0.428 32.051 32.600 -0.201 0.000 1.377 46 M HN 0.360 nan 8.290 nan 0.000 0.415 47 L N -0.291 120.841 121.223 -0.151 0.000 2.093 47 L HA -0.199 4.028 4.340 -0.189 0.000 0.208 47 L C 1.940 178.733 176.870 -0.128 0.000 1.085 47 L CA 0.789 55.557 54.840 -0.119 0.000 0.755 47 L CB -0.794 41.209 42.059 -0.092 0.000 0.904 47 L HN 0.239 nan 8.230 nan 0.000 0.435 48 D N 0.004 120.320 120.400 -0.140 0.000 2.104 48 D HA -0.208 4.318 4.640 -0.189 0.000 0.194 48 D C 2.212 178.426 176.300 -0.144 0.000 0.994 48 D CA 1.088 55.012 54.000 -0.126 0.000 0.830 48 D CB -0.151 40.575 40.800 -0.123 0.000 0.959 48 D HN 0.085 nan 8.370 nan 0.000 0.452 49 R N 1.322 121.700 120.500 -0.204 0.000 2.083 49 R HA -0.169 4.058 4.340 -0.189 0.000 0.237 49 R C 1.947 178.130 176.300 -0.196 0.000 1.137 49 R CA 1.708 57.657 56.100 -0.251 0.000 0.951 49 R CB -0.712 29.318 30.300 -0.450 0.000 0.851 49 R HN -0.005 nan 8.270 nan 0.000 0.434 50 E N 0.549 120.646 120.200 -0.172 0.000 2.130 50 E HA -0.172 4.064 4.350 -0.189 0.000 0.196 50 E C 1.477 178.027 176.600 -0.082 0.000 0.998 50 E CA 1.732 58.069 56.400 -0.105 0.000 0.806 50 E CB -0.026 29.618 29.700 -0.093 0.000 0.738 50 E HN 0.425 nan 8.360 nan 0.000 0.459 51 K N -0.344 120.003 120.400 -0.089 0.000 2.283 51 K HA -0.040 4.166 4.320 -0.189 0.000 0.202 51 K C 1.959 178.527 176.600 -0.053 0.000 1.048 51 K CA 0.819 57.064 56.287 -0.070 0.000 0.948 51 K CB -0.051 32.407 32.500 -0.070 0.000 0.742 51 K HN 0.236 nan 8.250 nan 0.000 0.458 52 L N -0.173 121.016 121.223 -0.057 0.000 2.217 52 L HA -0.021 4.205 4.340 -0.189 0.000 0.211 52 L C 0.947 177.807 176.870 -0.016 0.000 1.107 52 L CA 0.549 55.367 54.840 -0.037 0.000 0.783 52 L CB 0.026 42.059 42.059 -0.043 0.000 0.919 52 L HN 0.084 nan 8.230 nan 0.000 0.442 53 T N -2.098 112.449 114.554 -0.011 0.000 3.253 53 T HA 0.170 4.406 4.350 -0.189 0.000 0.398 53 T C -2.773 171.949 174.700 0.036 0.000 1.770 53 T CA -1.028 61.082 62.100 0.016 0.000 1.100 53 T CB 1.043 69.931 68.868 0.033 0.000 1.663 53 T HN -0.320 nan 8.240 nan 0.000 0.482 54 P HA 0.131 nan 4.420 nan 0.000 0.267 54 P C 0.722 178.121 177.300 0.166 0.000 1.195 54 P CA 0.186 63.359 63.100 0.122 0.000 0.773 54 P CB 0.292 32.083 31.700 0.152 0.000 0.837 55 T N -1.873 112.825 114.554 0.240 0.000 3.223 55 T HA 0.100 4.336 4.350 -0.189 0.000 0.259 55 T C 0.118 174.936 174.700 0.197 0.000 1.015 55 T CA -0.238 61.991 62.100 0.215 0.000 0.908 55 T CB -0.891 68.102 68.868 0.208 0.000 1.054 55 T HN 0.217 nan 8.240 nan 0.000 0.567 56 Y N 2.170 122.541 120.300 0.118 0.000 2.480 56 Y HA 0.400 4.836 4.550 -0.190 0.000 0.341 56 Y C 0.751 176.667 175.900 0.026 0.000 1.031 56 Y CA -1.866 56.265 58.100 0.053 0.000 1.295 56 Y CB 0.360 38.890 38.460 0.118 0.000 1.162 56 Y HN 0.136 nan 8.280 nan 0.000 0.523 57 L N 5.613 126.556 121.223 -0.467 0.000 2.509 57 L HA 0.269 4.496 4.340 -0.189 0.000 0.222 57 L C 1.177 177.694 176.870 -0.588 0.000 1.123 57 L CA 0.563 55.167 54.840 -0.393 0.000 0.856 57 L CB -0.747 41.173 42.059 -0.231 0.000 0.985 57 L HN 1.006 nan 8.230 nan 0.000 0.456 58 G N 0.370 108.405 108.800 -1.275 0.000 2.661 58 G HA2 -0.181 3.666 3.960 -0.189 0.000 0.685 58 G HA3 -0.181 3.666 3.960 -0.189 0.000 0.685 58 G C -0.017 174.647 174.900 -0.393 0.000 1.298 58 G CA -0.450 44.157 45.100 -0.822 0.000 0.855 58 G HN 0.337 nan 8.290 nan 0.000 0.560 59 E N -0.920 119.219 120.200 -0.102 0.000 2.360 59 E HA -0.199 4.037 4.350 -0.189 0.000 0.238 59 E C 1.045 177.663 176.600 0.030 0.000 1.186 59 E CA 1.109 57.505 56.400 -0.007 0.000 0.719 59 E CB -1.582 28.102 29.700 -0.026 0.000 1.236 59 E HN 2.041 nan 8.360 nan 0.000 0.386 60 S N -2.476 113.306 115.700 0.136 0.000 3.361 60 S HA -0.233 4.124 4.470 -0.189 0.000 0.288 60 S C 0.200 174.854 174.600 0.089 0.000 1.269 60 S CA 1.336 59.634 58.200 0.165 0.000 0.976 60 S CB -1.094 62.161 63.200 0.092 0.000 1.162 60 S HN 0.508 nan 8.310 nan 0.000 0.643 61 I N 0.924 121.503 120.570 0.015 0.000 2.509 61 I HA 0.740 4.796 4.170 -0.189 0.000 0.293 61 I C 0.051 176.093 176.117 -0.124 0.000 1.020 61 I CA -0.509 60.743 61.300 -0.079 0.000 1.088 61 I CB 1.947 39.892 38.000 -0.092 0.000 1.267 61 I HN 0.248 nan 8.210 nan 0.000 0.430 62 A N 5.016 127.696 122.820 -0.234 0.000 2.401 62 A HA 0.808 5.015 4.320 -0.189 0.000 0.310 62 A C -0.545 176.872 177.584 -0.278 0.000 1.075 62 A CA -0.528 51.295 52.037 -0.356 0.000 0.746 62 A CB 1.846 20.170 19.000 -1.127 0.000 1.277 62 A HN 0.644 nan 8.150 nan 0.000 0.425 63 V N -0.579 119.260 119.914 -0.124 0.000 2.405 63 V HA 0.398 4.404 4.120 -0.189 0.000 0.253 63 V C -2.826 173.362 176.094 0.157 0.000 0.963 63 V CA -1.915 60.377 62.300 -0.013 0.000 1.003 63 V CB 0.249 32.069 31.823 -0.005 0.000 1.251 63 V HN 0.620 nan 8.190 nan 0.000 0.520 64 P HA 0.233 nan 4.420 nan 0.000 0.265 64 P C -0.426 176.969 177.300 0.157 0.000 1.193 64 P CA 0.969 64.144 63.100 0.125 0.000 0.765 64 P CB 0.425 32.209 31.700 0.139 0.000 0.823 65 H N 0.362 119.412 119.070 -0.033 0.000 2.942 65 H HA 0.611 5.054 4.556 -0.188 0.000 0.316 65 H C -0.107 175.115 175.328 -0.177 0.000 1.323 65 H CA -1.011 55.012 56.048 -0.041 0.000 1.144 65 H CB 0.457 30.188 29.762 -0.053 0.000 1.866 65 H HN 0.470 nan 8.280 nan 0.000 0.545 66 G N -0.265 108.440 108.800 -0.158 0.000 2.509 66 G HA2 0.465 4.312 3.960 -0.189 0.000 0.269 66 G HA3 0.465 4.312 3.960 -0.189 0.000 0.269 66 G C -0.291 174.446 174.900 -0.273 0.000 1.416 66 G CA 0.046 44.853 45.100 -0.489 0.000 1.052 66 G HN 0.897 nan 8.290 nan 0.000 0.542 67 T N -3.170 111.251 114.554 -0.222 0.000 2.942 67 T HA 0.418 4.655 4.350 -0.189 0.000 0.289 67 T C 1.469 176.160 174.700 -0.015 0.000 1.044 67 T CA 0.084 62.114 62.100 -0.115 0.000 1.023 67 T CB 1.407 70.203 68.868 -0.119 0.000 1.123 67 T HN 1.010 nan 8.240 nan 0.000 0.512 68 V N -1.103 118.823 119.914 0.020 0.000 2.626 68 V HA -0.033 3.974 4.120 -0.189 0.000 0.252 68 V C 2.027 178.147 176.094 0.043 0.000 1.067 68 V CA 1.437 63.771 62.300 0.057 0.000 1.081 68 V CB -1.354 30.507 31.823 0.063 0.000 0.686 68 V HN 0.835 nan 8.190 nan 0.000 0.468 69 E N 1.805 122.016 120.200 0.017 0.000 2.268 69 E HA 0.120 4.356 4.350 -0.189 0.000 0.195 69 E C 1.901 178.516 176.600 0.025 0.000 0.995 69 E CA 1.268 57.677 56.400 0.014 0.000 0.836 69 E CB -0.431 29.266 29.700 -0.005 0.000 0.763 69 E HN 0.760 nan 8.360 nan 0.000 0.491 70 A N 1.035 123.874 122.820 0.033 0.000 2.460 70 A HA 0.042 4.248 4.320 -0.189 0.000 0.258 70 A C 1.571 179.249 177.584 0.156 0.000 1.300 70 A CA -0.154 51.930 52.037 0.079 0.000 0.913 70 A CB -0.336 18.680 19.000 0.027 0.000 1.031 70 A HN 0.197 nan 8.150 nan 0.000 0.512 71 K N 0.043 120.516 120.400 0.123 0.000 2.152 71 K HA -0.190 4.016 4.320 -0.189 0.000 0.206 71 K C 0.096 176.758 176.600 0.103 0.000 1.048 71 K CA 1.709 58.073 56.287 0.128 0.000 0.933 71 K CB -0.317 32.241 32.500 0.096 0.000 0.721 71 K HN 0.217 nan 8.250 nan 0.000 0.447 72 D N 0.650 121.099 120.400 0.082 0.000 2.363 72 D HA -0.032 4.495 4.640 -0.189 0.000 0.220 72 D C 1.419 177.757 176.300 0.063 0.000 0.994 72 D CA 0.414 54.450 54.000 0.061 0.000 0.890 72 D CB 0.124 40.952 40.800 0.047 0.000 0.906 72 D HN 0.207 nan 8.370 nan 0.000 0.530 73 R N 0.237 120.797 120.500 0.099 0.000 2.297 73 R HA 0.116 4.342 4.340 -0.189 0.000 0.197 73 R C 0.236 176.554 176.300 0.029 0.000 0.943 73 R CA -0.010 56.151 56.100 0.101 0.000 1.038 73 R CB 0.084 30.502 30.300 0.196 0.000 0.957 73 R HN 0.035 nan 8.270 nan 0.000 0.484 74 V N 2.626 122.545 119.914 0.008 0.000 2.389 74 V HA 0.109 4.116 4.120 -0.189 0.000 0.264 74 V C 1.669 177.745 176.094 -0.030 0.000 1.049 74 V CA -0.028 62.221 62.300 -0.084 0.000 0.932 74 V CB 1.157 32.947 31.823 -0.054 0.000 1.011 74 V HN 0.097 nan 8.190 nan 0.000 0.475 75 L N 4.266 125.466 121.223 -0.039 0.000 2.162 75 L HA 0.183 4.409 4.340 -0.189 0.000 0.205 75 L C 0.916 177.784 176.870 -0.004 0.000 1.086 75 L CA 0.911 55.739 54.840 -0.021 0.000 0.778 75 L CB -0.050 41.986 42.059 -0.038 0.000 0.928 75 L HN 0.713 nan 8.230 nan 0.000 0.446 76 K N -1.310 119.106 120.400 0.027 0.000 2.557 76 K HA 0.348 4.554 4.320 -0.189 0.000 0.261 76 K C -1.051 175.663 176.600 0.190 0.000 0.932 76 K CA -0.651 55.687 56.287 0.085 0.000 0.829 76 K CB 1.170 33.695 32.500 0.043 0.000 1.358 76 K HN -0.333 nan 8.250 nan 0.000 0.430 77 T N 1.181 115.829 114.554 0.156 0.000 2.930 77 T HA 0.518 4.754 4.350 -0.189 0.000 0.306 77 T C 0.326 175.143 174.700 0.196 0.000 1.045 77 T CA 0.761 62.945 62.100 0.140 0.000 1.134 77 T CB 0.919 69.863 68.868 0.126 0.000 0.961 77 T HN 0.823 nan 8.240 nan 0.000 0.545 78 G N 0.350 109.133 108.800 -0.028 0.000 2.349 78 G HA2 0.522 4.368 3.960 -0.189 0.000 0.294 78 G HA3 0.522 4.368 3.960 -0.189 0.000 0.294 78 G C -1.314 173.285 174.900 -0.502 0.000 1.380 78 G CA -0.191 44.740 45.100 -0.282 0.000 0.811 78 G HN 1.067 nan 8.290 nan 0.000 0.519 79 V N -2.521 117.081 119.914 -0.519 0.000 3.130 79 V HA 0.929 4.935 4.120 -0.189 0.000 0.310 79 V C -0.261 175.702 176.094 -0.218 0.000 1.158 79 V CA -0.750 61.312 62.300 -0.396 0.000 1.029 79 V CB 1.517 33.048 31.823 -0.487 0.000 1.057 79 V HN 1.883 nan 8.190 nan 0.000 0.436 80 V N 0.308 120.189 119.914 -0.054 0.000 2.487 80 V HA 0.677 4.683 4.120 -0.189 0.000 0.298 80 V C -0.703 175.545 176.094 0.257 0.000 1.028 80 V CA -0.484 61.921 62.300 0.175 0.000 0.860 80 V CB 1.245 33.186 31.823 0.198 0.000 0.991 80 V HN 1.014 nan 8.190 nan 0.000 0.427 81 F N 5.245 125.311 119.950 0.195 0.000 2.371 81 F HA 0.682 5.046 4.527 -0.271 0.000 0.363 81 F C 0.095 176.053 175.800 0.263 0.000 1.122 81 F CA -0.397 57.696 58.000 0.156 0.000 1.129 81 F CB 0.343 39.400 39.000 0.094 0.000 1.173 81 F HN 0.668 nan 8.300 nan 0.000 0.489 82 C N 6.292 125.562 119.300 -0.050 0.000 2.298 82 C HA 0.380 4.726 4.460 -0.189 0.000 0.323 82 C C -0.171 174.694 174.990 -0.208 0.000 1.284 82 C CA -0.851 58.204 59.018 0.062 0.000 1.577 82 C CB 0.737 28.624 27.740 0.246 0.000 2.249 82 C HN 0.746 nan 8.230 nan 0.000 0.497 83 Q N 2.117 121.781 119.800 -0.226 0.000 2.257 83 Q HA 0.398 4.624 4.340 -0.189 0.000 0.255 83 Q C -1.814 173.967 176.000 -0.365 0.000 0.920 83 Q CA -0.205 55.465 55.803 -0.222 0.000 0.927 83 Q CB 0.816 29.519 28.738 -0.058 0.000 1.229 83 Q HN 0.793 nan 8.270 nan 0.000 0.433 84 Y N 5.645 125.877 120.300 -0.113 0.000 2.805 84 Y HA 0.278 4.709 4.550 -0.198 0.000 0.339 84 Y C -1.891 173.944 175.900 -0.108 0.000 1.012 84 Y CA -2.043 56.005 58.100 -0.086 0.000 1.262 84 Y CB 1.551 39.976 38.460 -0.059 0.000 1.100 84 Y HN 0.678 nan 8.280 nan 0.000 0.559 85 P HA -0.175 nan 4.420 nan 0.000 0.216 85 P C 0.671 177.990 177.300 0.032 0.000 1.150 85 P CA 1.637 64.663 63.100 -0.124 0.000 0.837 85 P CB 0.420 32.117 31.700 -0.006 0.000 0.786 86 E N -0.957 119.296 120.200 0.088 0.000 2.489 86 E HA 0.248 4.484 4.350 -0.189 0.000 0.193 86 E C 0.783 177.434 176.600 0.084 0.000 1.057 86 E CA 0.122 56.582 56.400 0.101 0.000 0.866 86 E CB -0.238 29.511 29.700 0.081 0.000 0.916 86 E HN 0.139 nan 8.360 nan 0.000 0.500 87 G N 0.617 109.471 108.800 0.090 0.000 2.731 87 G HA2 -0.210 3.636 3.960 -0.189 0.000 0.686 87 G HA3 -0.210 3.636 3.960 -0.189 0.000 0.686 87 G C -0.541 174.367 174.900 0.014 0.000 1.395 87 G CA -0.581 44.554 45.100 0.057 0.000 0.870 87 G HN 0.092 nan 8.290 nan 0.000 0.591 88 V N 1.835 121.729 119.914 -0.033 0.000 2.569 88 V HA 0.577 4.583 4.120 -0.189 0.000 0.301 88 V C 0.633 176.730 176.094 0.004 0.000 1.044 88 V CA -0.717 61.538 62.300 -0.074 0.000 0.874 88 V CB 1.734 33.440 31.823 -0.195 0.000 1.002 88 V HN 1.066 nan 8.190 nan 0.000 0.424 89 R N 2.690 123.140 120.500 -0.084 0.000 2.449 89 R HA 0.237 4.463 4.340 -0.189 0.000 0.296 89 R C -0.288 175.926 176.300 -0.143 0.000 1.047 89 R CA 0.367 56.391 56.100 -0.127 0.000 1.018 89 R CB 0.257 30.467 30.300 -0.149 0.000 0.962 89 R HN 0.643 nan 8.270 nan 0.000 0.428 90 F N 2.190 121.953 119.950 -0.313 0.000 2.712 90 F HA 0.348 4.771 4.527 -0.174 0.000 0.297 90 F C 1.297 176.998 175.800 -0.165 0.000 1.114 90 F CA 0.442 58.326 58.000 -0.194 0.000 1.305 90 F CB 0.775 39.733 39.000 -0.071 0.000 1.086 90 F HN 0.696 nan 8.300 nan 0.000 0.599 91 G N -0.664 108.035 108.800 -0.168 0.000 2.568 91 G HA2 0.242 4.088 3.960 -0.189 0.000 0.293 91 G HA3 0.242 4.088 3.960 -0.189 0.000 0.293 91 G C 0.219 175.071 174.900 -0.079 0.000 1.347 91 G CA -0.174 44.885 45.100 -0.069 0.000 1.039 91 G HN 0.048 nan 8.290 nan 0.000 0.523 92 E N -0.822 119.359 120.200 -0.031 0.000 2.385 92 E HA 0.111 4.347 4.350 -0.189 0.000 0.194 92 E C 0.654 177.229 176.600 -0.041 0.000 1.013 92 E CA 0.441 56.819 56.400 -0.036 0.000 0.866 92 E CB 0.248 29.942 29.700 -0.011 0.000 0.832 92 E HN 0.545 nan 8.360 nan 0.000 0.500 93 E N -0.569 119.606 120.200 -0.043 0.000 2.222 93 E HA 0.174 4.410 4.350 -0.189 0.000 0.267 93 E C 0.252 176.816 176.600 -0.060 0.000 0.963 93 E CA -0.398 55.980 56.400 -0.036 0.000 0.837 93 E CB 1.275 30.969 29.700 -0.010 0.000 1.183 93 E HN -0.001 nan 8.360 nan 0.000 0.403 94 E N 0.735 120.908 120.200 -0.045 0.000 2.130 94 E HA -0.215 4.021 4.350 -0.189 0.000 0.196 94 E C 0.456 177.024 176.600 -0.054 0.000 0.998 94 E CA 1.315 57.686 56.400 -0.048 0.000 0.806 94 E CB 0.155 29.838 29.700 -0.030 0.000 0.738 94 E HN 0.382 nan 8.360 nan 0.000 0.459 95 D N 0.528 120.904 120.400 -0.039 0.000 2.328 95 D HA -0.027 4.499 4.640 -0.189 0.000 0.226 95 D C -0.311 175.951 176.300 -0.064 0.000 1.066 95 D CA 0.312 54.296 54.000 -0.027 0.000 0.861 95 D CB 0.103 40.910 40.800 0.012 0.000 0.912 95 D HN 0.061 nan 8.370 nan 0.000 0.521 96 D N 1.238 121.535 120.400 -0.171 0.000 2.845 96 D HA 0.166 4.692 4.640 -0.189 0.000 0.235 96 D C 0.362 176.199 176.300 -0.771 0.000 1.158 96 D CA 0.033 53.730 54.000 -0.504 0.000 0.990 96 D CB 0.149 40.699 40.800 -0.417 0.000 1.094 96 D HN 0.231 nan 8.370 nan 0.000 0.486 97 I N 0.774 121.104 120.570 -0.400 0.000 2.359 97 I HA 0.410 4.466 4.170 -0.189 0.000 0.294 97 I C 0.314 176.406 176.117 -0.042 0.000 0.987 97 I CA -0.922 60.259 61.300 -0.198 0.000 1.225 97 I CB 1.739 39.703 38.000 -0.060 0.000 1.366 97 I HN 0.011 nan 8.210 nan 0.000 0.466 98 A N 6.108 128.932 122.820 0.007 0.000 2.288 98 A HA 0.580 4.786 4.320 -0.189 0.000 0.320 98 A C 0.516 178.108 177.584 0.013 0.000 1.217 98 A CA -0.563 51.508 52.037 0.057 0.000 0.840 98 A CB 0.675 19.614 19.000 -0.100 0.000 1.179 98 A HN 0.864 nan 8.150 nan 0.000 0.504 99 R N 1.316 121.826 120.500 0.017 0.000 2.335 99 R HA 0.284 4.510 4.340 -0.189 0.000 0.210 99 R C -0.579 175.706 176.300 -0.025 0.000 0.892 99 R CA 0.348 56.454 56.100 0.009 0.000 1.048 99 R CB 0.264 30.531 30.300 -0.054 0.000 1.067 99 R HN 0.613 nan 8.270 nan 0.000 0.524 100 L N 1.636 122.808 121.223 -0.085 0.000 2.342 100 L HA 0.429 4.655 4.340 -0.189 0.000 0.276 100 L C -0.992 175.734 176.870 -0.240 0.000 0.997 100 L CA -0.772 53.928 54.840 -0.233 0.000 0.838 100 L CB 2.303 44.232 42.059 -0.215 0.000 1.224 100 L HN -0.196 nan 8.230 nan 0.000 0.416 101 V N 5.410 125.200 119.914 -0.207 0.000 2.334 101 V HA 0.411 4.417 4.120 -0.189 0.000 0.281 101 V C 0.090 176.089 176.094 -0.159 0.000 1.016 101 V CA -0.194 61.981 62.300 -0.209 0.000 0.832 101 V CB 1.898 33.673 31.823 -0.079 0.000 0.999 101 V HN 0.518 nan 8.190 nan 0.000 0.439 102 I N 4.770 125.243 120.570 -0.162 0.000 2.371 102 I HA 0.454 4.510 4.170 -0.189 0.000 0.282 102 I C 1.006 177.093 176.117 -0.050 0.000 1.031 102 I CA -0.180 61.066 61.300 -0.088 0.000 1.180 102 I CB 1.423 39.383 38.000 -0.067 0.000 1.336 102 I HN 0.661 nan 8.210 nan 0.000 0.467 103 G N 7.260 116.055 108.800 -0.009 0.000 2.370 103 G HA2 0.612 4.458 3.960 -0.189 0.000 0.272 103 G HA3 0.612 4.458 3.960 -0.189 0.000 0.272 103 G C -0.452 174.433 174.900 -0.025 0.000 1.208 103 G CA -0.305 44.807 45.100 0.020 0.000 0.856 103 G HN 0.516 nan 8.290 nan 0.000 0.500 104 I N 1.577 122.170 120.570 0.038 0.000 2.378 104 I HA 0.443 4.499 4.170 -0.189 0.000 0.291 104 I C 0.404 176.591 176.117 0.118 0.000 0.992 104 I CA -0.779 60.522 61.300 0.001 0.000 1.154 104 I CB 2.185 40.192 38.000 0.013 0.000 1.315 104 I HN 0.515 nan 8.210 nan 0.000 0.448 105 A N 5.824 128.613 122.820 -0.051 0.000 2.280 105 A HA 0.865 5.072 4.320 -0.189 0.000 0.320 105 A C -0.293 177.269 177.584 -0.037 0.000 1.366 105 A CA -0.314 51.628 52.037 -0.160 0.000 0.938 105 A CB 0.377 19.212 19.000 -0.274 0.000 1.157 105 A HN 0.802 nan 8.150 nan 0.000 0.536 106 A N 3.493 126.370 122.820 0.096 0.000 2.488 106 A HA 0.707 4.913 4.320 -0.189 0.000 0.298 106 A C -0.265 177.432 177.584 0.187 0.000 1.044 106 A CA -0.801 51.313 52.037 0.129 0.000 0.693 106 A CB 1.076 20.168 19.000 0.153 0.000 1.272 106 A HN 0.819 nan 8.150 nan 0.000 0.402 107 R N 2.223 122.805 120.500 0.137 0.000 2.490 107 R HA 0.400 4.626 4.340 -0.189 0.000 0.278 107 R C 0.552 176.942 176.300 0.150 0.000 1.069 107 R CA -0.540 55.644 56.100 0.139 0.000 1.080 107 R CB 0.408 30.764 30.300 0.093 0.000 1.030 107 R HN 0.907 nan 8.270 nan 0.000 0.491 108 N N 0.919 119.705 118.700 0.144 0.000 1.188 108 N HA -0.277 4.349 4.740 -0.189 0.000 0.128 108 N C -0.249 175.383 175.510 0.203 0.000 0.759 108 N CA 1.441 54.572 53.050 0.134 0.000 0.905 108 N CB -0.710 37.833 38.487 0.093 0.000 1.156 108 N HN 0.689 nan 8.380 nan 0.000 0.553 109 N N 2.168 120.968 118.700 0.167 0.000 2.328 109 N HA 0.116 4.742 4.740 -0.189 0.000 0.247 109 N C 0.059 175.559 175.510 -0.018 0.000 1.165 109 N CA 0.080 53.240 53.050 0.183 0.000 0.873 109 N CB 0.267 38.805 38.487 0.084 0.000 1.125 109 N HN 0.443 nan 8.380 nan 0.000 0.513 110 E N 0.053 120.298 120.200 0.076 0.000 2.478 110 E HA -0.128 4.108 4.350 -0.189 0.000 0.198 110 E C 1.676 178.262 176.600 -0.023 0.000 1.046 110 E CA 0.375 56.782 56.400 0.011 0.000 0.870 110 E CB 0.010 29.744 29.700 0.058 0.000 0.818 110 E HN 0.515 nan 8.360 nan 0.000 0.527 111 H N 0.643 119.699 119.070 -0.024 0.000 2.421 111 H HA -0.119 4.318 4.556 -0.198 0.000 0.298 111 H C 1.862 177.106 175.328 -0.140 0.000 1.087 111 H CA 0.816 56.793 56.048 -0.118 0.000 1.330 111 H CB -0.260 29.345 29.762 -0.261 0.000 1.388 111 H HN 0.117 nan 8.280 nan 0.000 0.526 112 I N 1.515 121.638 120.570 -0.745 0.000 2.151 112 I HA -0.263 3.794 4.170 -0.189 0.000 0.243 112 I C 2.310 178.313 176.117 -0.189 0.000 1.080 112 I CA 1.408 62.443 61.300 -0.442 0.000 1.339 112 I CB -0.912 36.853 38.000 -0.392 0.000 1.039 112 I HN 0.245 nan 8.210 nan 0.000 0.409 113 Q N 0.065 119.789 119.800 -0.127 0.000 2.123 113 Q HA -0.064 4.162 4.340 -0.189 0.000 0.199 113 Q C 2.373 178.383 176.000 0.017 0.000 0.966 113 Q CA 0.905 56.685 55.803 -0.038 0.000 0.845 113 Q CB -0.523 28.208 28.738 -0.011 0.000 0.907 113 Q HN 0.345 nan 8.270 nan 0.000 0.439 114 V N 0.455 120.379 119.914 0.017 0.000 2.343 114 V HA -0.247 3.760 4.120 -0.189 0.000 0.247 114 V C 2.015 178.121 176.094 0.021 0.000 1.051 114 V CA 1.608 63.944 62.300 0.060 0.000 1.036 114 V CB -0.535 31.253 31.823 -0.057 0.000 0.654 114 V HN 0.342 nan 8.190 nan 0.000 0.451 115 I N 0.070 120.614 120.570 -0.042 0.000 2.226 115 I HA -0.236 3.821 4.170 -0.189 0.000 0.245 115 I C 2.562 178.672 176.117 -0.011 0.000 1.100 115 I CA 1.836 63.110 61.300 -0.043 0.000 1.374 115 I CB -0.699 37.257 38.000 -0.074 0.000 1.057 115 I HN 0.317 nan 8.210 nan 0.000 0.413 116 T N -0.338 114.208 114.554 -0.013 0.000 2.684 116 T HA -0.223 4.013 4.350 -0.189 0.000 0.267 116 T C 2.116 176.836 174.700 0.033 0.000 1.036 116 T CA 1.901 64.001 62.100 0.001 0.000 1.148 116 T CB -0.318 68.544 68.868 -0.010 0.000 0.863 116 T HN 0.351 nan 8.240 nan 0.000 0.436 117 S N 0.693 116.436 115.700 0.072 0.000 2.359 117 S HA -0.069 4.288 4.470 -0.189 0.000 0.224 117 S C 2.044 176.725 174.600 0.135 0.000 1.035 117 S CA 1.097 59.365 58.200 0.114 0.000 1.018 117 S CB -0.539 62.789 63.200 0.214 0.000 0.876 117 S HN 0.418 nan 8.310 nan 0.000 0.448 118 L N 1.015 122.328 121.223 0.150 0.000 2.017 118 L HA -0.099 4.127 4.340 -0.189 0.000 0.208 118 L C 3.055 179.969 176.870 0.075 0.000 1.073 118 L CA 1.815 56.734 54.840 0.132 0.000 0.745 118 L CB -1.227 40.879 42.059 0.078 0.000 0.894 118 L HN 0.538 nan 8.230 nan 0.000 0.432 119 T N -3.098 111.478 114.554 0.038 0.000 2.720 119 T HA -0.168 4.068 4.350 -0.189 0.000 0.268 119 T C 1.730 176.442 174.700 0.020 0.000 1.037 119 T CA 1.512 63.621 62.100 0.016 0.000 1.144 119 T CB -0.455 68.410 68.868 -0.006 0.000 0.864 119 T HN 0.222 nan 8.240 nan 0.000 0.444 120 N N 2.112 120.826 118.700 0.024 0.000 2.270 120 N HA 0.141 4.767 4.740 -0.189 0.000 0.181 120 N C 2.120 177.644 175.510 0.024 0.000 1.016 120 N CA 1.324 54.385 53.050 0.018 0.000 0.870 120 N CB -0.610 37.886 38.487 0.014 0.000 0.979 120 N HN 0.647 nan 8.380 nan 0.000 0.431 121 A N 0.171 123.014 122.820 0.038 0.000 2.067 121 A HA 0.121 4.327 4.320 -0.189 0.000 0.217 121 A C 1.298 178.909 177.584 0.044 0.000 1.156 121 A CA 0.481 52.541 52.037 0.039 0.000 0.683 121 A CB -0.103 18.930 19.000 0.054 0.000 0.808 121 A HN 0.196 nan 8.150 nan 0.000 0.455 122 L N 0.822 122.075 121.223 0.050 0.000 3.096 122 L HA 0.166 4.393 4.340 -0.189 0.000 0.247 122 L C 0.905 177.795 176.870 0.033 0.000 1.321 122 L CA -0.077 54.795 54.840 0.053 0.000 1.044 122 L CB 0.438 42.540 42.059 0.071 0.000 1.434 122 L HN 0.423 nan 8.230 nan 0.000 0.533 123 D N -1.334 119.080 120.400 0.025 0.000 2.305 123 D HA -0.097 4.429 4.640 -0.189 0.000 0.206 123 D C 0.517 176.828 176.300 0.018 0.000 0.974 123 D CA 0.232 54.241 54.000 0.016 0.000 0.871 123 D CB 0.358 41.164 40.800 0.011 0.000 0.947 123 D HN 0.164 nan 8.370 nan 0.000 0.516 124 D N 1.227 121.641 120.400 0.024 0.000 2.312 124 D HA -0.015 4.511 4.640 -0.189 0.000 0.252 124 D C 1.346 177.666 176.300 0.033 0.000 1.150 124 D CA -0.144 53.871 54.000 0.025 0.000 0.870 124 D CB 1.317 42.131 40.800 0.024 0.000 1.153 124 D HN 0.244 nan 8.370 nan 0.000 0.457 125 E N 1.820 122.040 120.200 0.032 0.000 2.106 125 E HA -0.183 4.054 4.350 -0.189 0.000 0.192 125 E C 1.573 178.202 176.600 0.050 0.000 0.984 125 E CA 0.916 57.340 56.400 0.040 0.000 0.806 125 E CB -0.227 29.494 29.700 0.035 0.000 0.750 125 E HN 0.415 nan 8.360 nan 0.000 0.458 126 S N 1.265 116.991 115.700 0.044 0.000 2.387 126 S HA -0.079 4.278 4.470 -0.189 0.000 0.226 126 S C 2.257 176.892 174.600 0.058 0.000 1.026 126 S CA 0.844 59.073 58.200 0.049 0.000 0.972 126 S CB -0.378 62.844 63.200 0.037 0.000 0.814 126 S HN 0.150 nan 8.310 nan 0.000 0.477 127 V N 2.035 121.980 119.914 0.051 0.000 2.392 127 V HA -0.133 3.874 4.120 -0.189 0.000 0.249 127 V C 2.453 178.592 176.094 0.076 0.000 1.059 127 V CA 1.979 64.312 62.300 0.055 0.000 1.051 127 V CB -0.699 31.149 31.823 0.043 0.000 0.658 127 V HN 0.534 nan 8.190 nan 0.000 0.455 128 I N -0.386 120.231 120.570 0.078 0.000 2.252 128 I HA -0.234 3.822 4.170 -0.189 0.000 0.245 128 I C 2.583 178.762 176.117 0.103 0.000 1.102 128 I CA 1.678 63.032 61.300 0.091 0.000 1.385 128 I CB -0.312 37.731 38.000 0.072 0.000 1.064 128 I HN 0.374 nan 8.210 nan 0.000 0.414 129 E N 0.869 121.138 120.200 0.115 0.000 2.150 129 E HA -0.203 4.033 4.350 -0.189 0.000 0.193 129 E C 2.341 179.075 176.600 0.223 0.000 0.985 129 E CA 0.890 57.398 56.400 0.180 0.000 0.814 129 E CB 0.155 29.953 29.700 0.162 0.000 0.752 129 E HN 0.376 nan 8.360 nan 0.000 0.466 130 R N -0.070 120.519 120.500 0.147 0.000 2.073 130 R HA -0.047 4.180 4.340 -0.189 0.000 0.229 130 R C 2.490 178.867 176.300 0.128 0.000 1.120 130 R CA 0.841 57.020 56.100 0.133 0.000 0.967 130 R CB -0.132 30.219 30.300 0.085 0.000 0.862 130 R HN 0.200 nan 8.270 nan 0.000 0.436 131 L N -0.001 121.297 121.223 0.125 0.000 2.131 131 L HA -0.125 4.101 4.340 -0.189 0.000 0.210 131 L C 2.490 179.442 176.870 0.136 0.000 1.092 131 L CA 1.049 55.989 54.840 0.166 0.000 0.759 131 L CB -0.411 41.800 42.059 0.252 0.000 0.903 131 L HN 0.258 nan 8.230 nan 0.000 0.435 132 A N -0.999 121.841 122.820 0.033 0.000 2.014 132 A HA -0.172 4.034 4.320 -0.189 0.000 0.218 132 A C 1.599 178.944 177.584 -0.399 0.000 1.163 132 A CA 1.405 53.327 52.037 -0.192 0.000 0.652 132 A CB -0.534 18.283 19.000 -0.306 0.000 0.808 132 A HN 0.535 nan 8.150 nan 0.000 0.449 133 H N -2.353 116.759 119.070 0.070 0.000 3.170 133 H HA 0.180 4.625 4.556 -0.185 0.000 0.264 133 H C 0.715 176.071 175.328 0.047 0.000 1.113 133 H CA 0.424 56.502 56.048 0.052 0.000 1.194 133 H CB 0.434 30.222 29.762 0.043 0.000 1.553 133 H HN 0.303 nan 8.280 nan 0.000 0.538 134 T N 0.617 115.250 114.554 0.133 0.000 2.903 134 T HA 0.022 4.258 4.350 -0.189 0.000 0.314 134 T C 1.522 176.264 174.700 0.070 0.000 1.078 134 T CA 0.690 62.846 62.100 0.093 0.000 1.114 134 T CB 0.687 69.599 68.868 0.074 0.000 0.987 134 T HN 0.493 nan 8.240 nan 0.000 0.548 135 T N 0.308 114.893 114.554 0.052 0.000 3.085 135 T HA 0.298 4.535 4.350 -0.189 0.000 0.264 135 T C 0.601 175.316 174.700 0.024 0.000 1.019 135 T CA -0.245 61.877 62.100 0.037 0.000 0.910 135 T CB 0.185 69.073 68.868 0.033 0.000 1.059 135 T HN 0.443 nan 8.240 nan 0.000 0.542 136 S N 0.777 116.490 115.700 0.022 0.000 2.438 136 S HA 0.445 4.801 4.470 -0.189 0.000 0.316 136 S C 1.249 175.846 174.600 -0.005 0.000 1.084 136 S CA -0.694 57.509 58.200 0.006 0.000 1.107 136 S CB 1.026 64.229 63.200 0.004 0.000 0.981 136 S HN 0.130 nan 8.310 nan 0.000 0.466 137 V N 4.706 124.611 119.914 -0.016 0.000 2.407 137 V HA -0.124 3.882 4.120 -0.189 0.000 0.248 137 V C 2.135 178.199 176.094 -0.050 0.000 1.055 137 V CA 2.000 64.277 62.300 -0.038 0.000 1.049 137 V CB -0.599 31.195 31.823 -0.047 0.000 0.662 137 V HN 0.790 nan 8.190 nan 0.000 0.455 138 D N -0.191 120.187 120.400 -0.037 0.000 2.104 138 D HA -0.227 4.299 4.640 -0.189 0.000 0.194 138 D C 2.184 178.459 176.300 -0.041 0.000 0.994 138 D CA 1.720 55.697 54.000 -0.037 0.000 0.830 138 D CB -0.165 40.620 40.800 -0.025 0.000 0.959 138 D HN 0.597 nan 8.370 nan 0.000 0.452 139 E N 0.444 120.626 120.200 -0.030 0.000 2.118 139 E HA -0.144 4.092 4.350 -0.189 0.000 0.195 139 E C 2.158 178.728 176.600 -0.050 0.000 0.992 139 E CA 0.657 57.041 56.400 -0.027 0.000 0.804 139 E CB 0.200 29.896 29.700 -0.005 0.000 0.741 139 E HN 0.014 nan 8.360 nan 0.000 0.458 140 V N 1.191 121.059 119.914 -0.076 0.000 2.295 140 V HA -0.282 3.725 4.120 -0.189 0.000 0.246 140 V C 2.447 178.429 176.094 -0.186 0.000 1.049 140 V CA 1.624 63.827 62.300 -0.161 0.000 1.024 140 V CB -0.457 31.226 31.823 -0.233 0.000 0.648 140 V HN 0.335 nan 8.190 nan 0.000 0.447 141 L N -0.435 120.702 121.223 -0.142 0.000 2.083 141 L HA -0.202 4.024 4.340 -0.189 0.000 0.209 141 L C 2.551 179.367 176.870 -0.089 0.000 1.083 141 L CA 1.640 56.409 54.840 -0.119 0.000 0.752 141 L CB -0.662 41.345 42.059 -0.087 0.000 0.899 141 L HN 0.397 nan 8.230 nan 0.000 0.433 142 E N 0.319 120.478 120.200 -0.069 0.000 2.023 142 E HA -0.239 3.998 4.350 -0.189 0.000 0.196 142 E C 2.298 178.867 176.600 -0.051 0.000 1.003 142 E CA 1.314 57.684 56.400 -0.050 0.000 0.809 142 E CB -0.249 29.430 29.700 -0.036 0.000 0.755 142 E HN 0.421 nan 8.360 nan 0.000 0.449 143 L N 0.507 121.698 121.223 -0.054 0.000 2.191 143 L HA -0.165 4.062 4.340 -0.189 0.000 0.212 143 L C 2.218 179.058 176.870 -0.050 0.000 1.103 143 L CA 0.718 55.533 54.840 -0.042 0.000 0.769 143 L CB -0.166 41.875 42.059 -0.029 0.000 0.908 143 L HN 0.154 nan 8.230 nan 0.000 0.438 144 L N -1.062 120.109 121.223 -0.086 0.000 2.529 144 L HA 0.193 4.420 4.340 -0.189 0.000 0.223 144 L C 1.421 178.256 176.870 -0.059 0.000 1.113 144 L CA -0.435 54.361 54.840 -0.073 0.000 0.861 144 L CB -0.201 41.778 42.059 -0.133 0.000 1.012 144 L HN 0.127 nan 8.230 nan 0.000 0.461 145 A N 0.000 122.781 122.820 -0.065 0.000 2.254 145 A HA 0.000 4.206 4.320 -0.189 0.000 0.244 145 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 145 A CB 0.000 18.964 19.000 -0.059 0.000 0.831 145 A HN 0.000 nan 8.150 nan 0.000 0.486