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 1z92_1_A DATA FIRST_RESID 6 DATA SEQUENCE STKKTQLQLE HLLLDLQMIL NGINNYKNPK LTRMLTFKFY MPKKATELKH DATA SEQUENCE LQcLEEELKP LEEVLNLAXX XXXXXRPRDL ISNINVIVLE LKGSETTFMc DATA SEQUENCE EYADETATIV EFLNRWITFC QSIISTLT 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.595 174.600 -0.008 0.000 1.055 6 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 6 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 7 T N 4.333 118.881 114.554 -0.009 0.000 2.788 7 T HA -0.068 4.288 4.350 0.010 0.000 0.268 7 T C 1.665 176.359 174.700 -0.011 0.000 1.044 7 T CA 1.364 63.457 62.100 -0.013 0.000 1.139 7 T CB -0.172 68.687 68.868 -0.014 0.000 0.867 7 T HN 0.599 nan 8.240 nan 0.000 0.454 8 K N 0.671 121.067 120.400 -0.007 0.000 2.097 8 K HA -0.035 4.291 4.320 0.010 0.000 0.205 8 K C 2.412 179.011 176.600 -0.000 0.000 1.050 8 K CA 0.724 57.010 56.287 -0.003 0.000 0.938 8 K CB 0.015 32.514 32.500 -0.001 0.000 0.718 8 K HN 0.170 nan 8.250 nan 0.000 0.442 9 K N 0.476 120.874 120.400 -0.004 0.000 1.991 9 K HA -0.108 4.217 4.320 0.010 0.000 0.212 9 K C 2.233 178.830 176.600 -0.005 0.000 1.049 9 K CA 1.716 57.998 56.287 -0.008 0.000 0.932 9 K CB -0.954 31.539 32.500 -0.012 0.000 0.717 9 K HN 0.103 nan 8.250 nan 0.000 0.441 10 T N 2.488 117.038 114.554 -0.007 0.000 2.699 10 T HA -0.183 4.173 4.350 0.010 0.000 0.268 10 T C 2.083 176.781 174.700 -0.003 0.000 1.036 10 T CA 1.453 63.549 62.100 -0.006 0.000 1.147 10 T CB -0.134 68.727 68.868 -0.012 0.000 0.862 10 T HN 0.325 nan 8.240 nan 0.000 0.446 11 Q N 0.200 119.997 119.800 -0.005 0.000 2.050 11 Q HA -0.028 4.317 4.340 0.010 0.000 0.202 11 Q C 2.445 178.461 176.000 0.026 0.000 0.980 11 Q CA 1.165 56.967 55.803 -0.002 0.000 0.840 11 Q CB -0.409 28.325 28.738 -0.006 0.000 0.898 11 Q HN 0.478 nan 8.270 nan 0.000 0.424 12 L N 0.854 122.102 121.223 0.042 0.000 1.970 12 L HA -0.315 4.031 4.340 0.010 0.000 0.212 12 L C 2.377 179.335 176.870 0.148 0.000 1.071 12 L CA 1.673 56.575 54.840 0.103 0.000 0.751 12 L CB -0.231 41.872 42.059 0.074 0.000 0.889 12 L HN 0.280 nan 8.230 nan 0.000 0.432 13 Q N -0.190 119.641 119.800 0.052 0.000 2.077 13 Q HA -0.271 4.074 4.340 0.010 0.000 0.206 13 Q C 2.308 178.355 176.000 0.078 0.000 0.989 13 Q CA 2.110 57.931 55.803 0.030 0.000 0.853 13 Q CB -0.409 28.326 28.738 -0.005 0.000 0.907 13 Q HN 0.568 nan 8.270 nan 0.000 0.418 14 L N 0.459 121.714 121.223 0.054 0.000 2.083 14 L HA -0.228 4.118 4.340 0.010 0.000 0.209 14 L C 2.552 179.458 176.870 0.059 0.000 1.083 14 L CA 1.381 56.249 54.840 0.048 0.000 0.752 14 L CB -0.375 41.684 42.059 0.000 0.000 0.899 14 L HN 0.353 nan 8.230 nan 0.000 0.433 15 E N -0.513 119.726 120.200 0.066 0.000 2.047 15 E HA -0.250 4.106 4.350 0.010 0.000 0.191 15 E C 2.080 178.700 176.600 0.034 0.000 0.987 15 E CA 1.285 57.707 56.400 0.036 0.000 0.799 15 E CB -0.017 29.692 29.700 0.016 0.000 0.752 15 E HN 0.472 nan 8.360 nan 0.000 0.449 16 H N -0.105 118.965 119.070 0.001 0.000 2.319 16 H HA -0.140 4.421 4.556 0.009 0.000 0.299 16 H C 1.935 177.266 175.328 0.004 0.000 1.092 16 H CA 1.730 57.779 56.048 0.002 0.000 1.302 16 H CB -0.210 29.552 29.762 -0.000 0.000 1.373 16 H HN 0.207 nan 8.280 nan 0.000 0.497 17 L N 0.819 122.126 121.223 0.140 0.000 2.012 17 L HA -0.136 4.210 4.340 0.010 0.000 0.210 17 L C 2.118 179.023 176.870 0.058 0.000 1.073 17 L CA 1.623 56.509 54.840 0.077 0.000 0.748 17 L CB -0.866 41.230 42.059 0.062 0.000 0.891 17 L HN 0.405 nan 8.230 nan 0.000 0.431 18 L N -1.610 119.649 121.223 0.060 0.000 2.141 18 L HA -0.104 4.241 4.340 0.010 0.000 0.209 18 L C 2.168 179.055 176.870 0.028 0.000 1.094 18 L CA 1.765 56.638 54.840 0.054 0.000 0.763 18 L CB -1.197 40.893 42.059 0.051 0.000 0.908 18 L HN 0.266 nan 8.230 nan 0.000 0.437 19 L N -0.163 121.063 121.223 0.006 0.000 2.093 19 L HA -0.123 4.222 4.340 0.010 0.000 0.208 19 L C 2.251 179.121 176.870 -0.001 0.000 1.085 19 L CA 1.066 55.897 54.840 -0.015 0.000 0.755 19 L CB -0.781 41.240 42.059 -0.062 0.000 0.904 19 L HN 0.289 nan 8.230 nan 0.000 0.435 20 D N 0.048 120.456 120.400 0.013 0.000 2.117 20 D HA -0.133 4.513 4.640 0.010 0.000 0.198 20 D C 2.393 178.704 176.300 0.017 0.000 0.982 20 D CA 1.119 55.130 54.000 0.018 0.000 0.828 20 D CB -0.152 40.665 40.800 0.028 0.000 0.967 20 D HN 0.221 nan 8.370 nan 0.000 0.464 21 L N 0.356 121.593 121.223 0.022 0.000 2.046 21 L HA -0.193 4.153 4.340 0.010 0.000 0.208 21 L C 2.592 179.478 176.870 0.026 0.000 1.077 21 L CA 1.149 56.004 54.840 0.026 0.000 0.747 21 L CB -0.361 41.720 42.059 0.036 0.000 0.896 21 L HN 0.025 nan 8.230 nan 0.000 0.432 22 Q N -0.522 119.292 119.800 0.023 0.000 2.096 22 Q HA -0.247 4.099 4.340 0.010 0.000 0.204 22 Q C 2.382 178.388 176.000 0.010 0.000 0.982 22 Q CA 1.731 57.544 55.803 0.017 0.000 0.850 22 Q CB -0.059 28.686 28.738 0.011 0.000 0.901 22 Q HN 0.455 nan 8.270 nan 0.000 0.422 23 M N -0.303 119.301 119.600 0.007 0.000 2.108 23 M HA -0.220 4.266 4.480 0.010 0.000 0.261 23 M C 1.963 178.266 176.300 0.005 0.000 1.066 23 M CA 1.402 56.704 55.300 0.003 0.000 1.107 23 M CB -0.147 32.454 32.600 0.001 0.000 1.356 23 M HN 0.281 nan 8.290 nan 0.000 0.406 24 I N -0.429 120.147 120.570 0.009 0.000 2.163 24 I HA -0.293 3.882 4.170 0.010 0.000 0.240 24 I C 2.317 178.439 176.117 0.008 0.000 1.081 24 I CA 0.702 62.007 61.300 0.009 0.000 1.353 24 I CB -0.430 37.579 38.000 0.015 0.000 1.054 24 I HN 0.255 nan 8.210 nan 0.000 0.407 25 L N 1.430 122.661 121.223 0.014 0.000 1.956 25 L HA -0.316 4.030 4.340 0.010 0.000 0.216 25 L C 2.271 179.148 176.870 0.011 0.000 1.073 25 L CA 2.143 56.992 54.840 0.016 0.000 0.762 25 L CB -1.285 40.787 42.059 0.022 0.000 0.889 25 L HN 0.344 nan 8.230 nan 0.000 0.433 26 N N -0.729 117.977 118.700 0.010 0.000 2.149 26 N HA -0.179 4.567 4.740 0.010 0.000 0.188 26 N C 1.790 177.299 175.510 -0.002 0.000 1.019 26 N CA 1.363 54.418 53.050 0.007 0.000 0.857 26 N CB -0.270 38.221 38.487 0.006 0.000 0.997 26 N HN 0.558 nan 8.380 nan 0.000 0.426 27 G N 1.431 110.228 108.800 -0.004 0.000 2.432 27 G HA2 -0.141 3.825 3.960 0.010 0.000 0.219 27 G HA3 -0.141 3.825 3.960 0.010 0.000 0.219 27 G C 1.639 176.530 174.900 -0.015 0.000 1.135 27 G CA 0.970 46.063 45.100 -0.012 0.000 0.767 27 G HN 0.587 nan 8.290 nan 0.000 0.550 28 I N -2.876 117.690 120.570 -0.006 0.000 3.790 28 I HA 0.322 4.498 4.170 0.010 0.000 0.305 28 I C 0.655 176.773 176.117 0.002 0.000 1.253 28 I CA -0.125 61.172 61.300 -0.004 0.000 1.355 28 I CB 0.225 38.228 38.000 0.005 0.000 1.137 28 I HN -0.094 nan 8.210 nan 0.000 0.435 29 N N 3.619 122.323 118.700 0.008 0.000 2.968 29 N HA 0.191 4.937 4.740 0.010 0.000 0.271 29 N C -1.202 174.322 175.510 0.022 0.000 1.174 29 N CA -0.184 52.877 53.050 0.019 0.000 1.096 29 N CB -0.510 37.991 38.487 0.023 0.000 1.403 29 N HN 0.746 nan 8.380 nan 0.000 0.522 30 N N -0.827 117.882 118.700 0.015 0.000 2.961 30 N HA 0.096 4.841 4.740 0.010 0.000 0.245 30 N C 0.022 175.540 175.510 0.013 0.000 1.404 30 N CA -0.943 52.119 53.050 0.020 0.000 0.880 30 N CB 0.190 38.646 38.487 -0.051 0.000 1.461 30 N HN 0.089 nan 8.380 nan 0.000 0.510 31 Y N -1.041 119.264 120.300 0.009 0.000 2.639 31 Y HA 0.300 4.856 4.550 0.009 0.000 0.297 31 Y C 0.532 176.437 175.900 0.009 0.000 1.151 31 Y CA 0.500 58.605 58.100 0.008 0.000 1.335 31 Y CB 0.093 38.557 38.460 0.006 0.000 0.994 31 Y HN 0.353 nan 8.280 nan 0.000 0.548 32 K N 0.951 121.026 120.400 -0.542 0.000 2.387 32 K HA 0.056 4.382 4.320 0.010 0.000 0.198 32 K C -0.406 176.092 176.600 -0.171 0.000 1.022 32 K CA 0.095 56.134 56.287 -0.412 0.000 1.128 32 K CB -0.169 32.026 32.500 -0.508 0.000 0.853 32 K HN 0.327 nan 8.250 nan 0.000 0.523 33 N N 1.947 120.586 118.700 -0.102 0.000 2.564 33 N HA 0.113 4.859 4.740 0.010 0.000 0.248 33 N C -1.793 173.713 175.510 -0.007 0.000 0.986 33 N CA -1.796 51.228 53.050 -0.044 0.000 0.921 33 N CB 1.382 39.851 38.487 -0.031 0.000 1.136 33 N HN -0.193 nan 8.380 nan 0.000 0.509 34 P HA -0.028 nan 4.420 nan 0.000 0.233 34 P C 0.271 177.584 177.300 0.023 0.000 1.167 34 P CA 0.670 63.780 63.100 0.016 0.000 0.770 34 P CB 0.451 32.159 31.700 0.014 0.000 0.837 35 K N -0.478 119.937 120.400 0.025 0.000 2.418 35 K HA 0.065 4.391 4.320 0.010 0.000 0.195 35 K C 1.830 178.461 176.600 0.052 0.000 1.035 35 K CA -0.205 56.106 56.287 0.040 0.000 1.003 35 K CB -1.296 31.230 32.500 0.044 0.000 0.793 35 K HN 0.102 nan 8.250 nan 0.000 0.494 36 L N 1.847 123.095 121.223 0.042 0.000 1.976 36 L HA -0.314 4.032 4.340 0.010 0.000 0.223 36 L C 1.797 178.697 176.870 0.051 0.000 1.081 36 L CA 2.541 57.410 54.840 0.047 0.000 0.784 36 L CB -1.484 40.597 42.059 0.038 0.000 0.896 36 L HN 0.393 nan 8.230 nan 0.000 0.438 37 T N -1.510 113.064 114.554 0.035 0.000 2.649 37 T HA -0.295 4.061 4.350 0.010 0.000 0.268 37 T C 1.995 176.702 174.700 0.011 0.000 1.036 37 T CA 1.535 63.647 62.100 0.019 0.000 1.157 37 T CB -0.626 68.247 68.868 0.009 0.000 0.861 37 T HN 0.281 nan 8.240 nan 0.000 0.445 38 R N 1.151 121.665 120.500 0.024 0.000 2.096 38 R HA 0.052 4.398 4.340 0.010 0.000 0.240 38 R C 2.598 178.945 176.300 0.078 0.000 1.139 38 R CA 1.542 57.655 56.100 0.022 0.000 0.952 38 R CB -0.862 29.480 30.300 0.070 0.000 0.854 38 R HN 0.518 nan 8.270 nan 0.000 0.436 39 M N 0.444 120.152 119.600 0.180 0.000 2.374 39 M HA -0.083 4.402 4.480 0.010 0.000 0.264 39 M C 1.756 178.232 176.300 0.293 0.000 1.067 39 M CA 1.131 56.629 55.300 0.331 0.000 1.103 39 M CB -0.143 32.576 32.600 0.198 0.000 1.402 39 M HN 0.029 nan 8.290 nan 0.000 0.444 40 L N -0.042 121.254 121.223 0.121 0.000 2.612 40 L HA -0.006 4.339 4.340 0.010 0.000 0.230 40 L C 2.199 179.072 176.870 0.006 0.000 1.140 40 L CA 0.482 55.369 54.840 0.078 0.000 0.896 40 L CB -0.613 41.471 42.059 0.041 0.000 1.065 40 L HN 0.393 nan 8.230 nan 0.000 0.447 41 T N -4.031 110.454 114.554 -0.115 0.000 3.037 41 T HA 0.098 4.454 4.350 0.010 0.000 0.251 41 T C 0.481 174.988 174.700 -0.322 0.000 1.079 41 T CA -0.222 61.721 62.100 -0.262 0.000 1.067 41 T CB -0.169 68.455 68.868 -0.407 0.000 0.948 41 T HN -0.094 nan 8.240 nan 0.000 0.496 42 F N 2.882 122.838 119.950 0.010 0.000 2.456 42 F HA 0.447 4.980 4.527 0.009 0.000 0.358 42 F C 0.747 176.508 175.800 -0.065 0.000 1.095 42 F CA -1.067 56.910 58.000 -0.038 0.000 1.216 42 F CB 0.681 39.687 39.000 0.011 0.000 1.125 42 F HN -0.255 nan 8.300 nan 0.000 0.549 43 K N 4.881 125.249 120.400 -0.054 0.000 2.285 43 K HA 0.295 4.621 4.320 0.010 0.000 0.286 43 K C -0.853 175.432 176.600 -0.526 0.000 1.072 43 K CA -0.155 55.989 56.287 -0.238 0.000 0.913 43 K CB 0.542 32.856 32.500 -0.309 0.000 1.067 43 K HN 0.407 nan 8.250 nan 0.000 0.479 44 F N 1.704 121.388 119.950 -0.443 0.000 2.432 44 F HA 0.318 4.850 4.527 0.008 0.000 0.329 44 F C -0.032 175.411 175.800 -0.595 0.000 1.076 44 F CA -0.600 57.089 58.000 -0.519 0.000 1.018 44 F CB 1.051 39.743 39.000 -0.513 0.000 1.201 44 F HN 0.334 nan 8.300 nan 0.000 0.489 45 Y N 3.524 123.770 120.300 -0.091 0.000 2.352 45 Y HA 0.599 5.153 4.550 0.007 0.000 0.339 45 Y C 0.090 176.091 175.900 0.168 0.000 0.992 45 Y CA -0.981 57.031 58.100 -0.146 0.000 1.100 45 Y CB 1.592 39.607 38.460 -0.741 0.000 1.192 45 Y HN 0.432 nan 8.280 nan 0.000 0.458 46 M N 1.918 121.772 119.600 0.423 0.000 2.667 46 M HA 0.795 5.281 4.480 0.010 0.000 0.286 46 M C -3.214 173.293 176.300 0.345 0.000 1.270 46 M CA -2.377 53.196 55.300 0.455 0.000 0.826 46 M CB 2.599 35.340 32.600 0.236 0.000 1.743 46 M HN 0.155 nan 8.290 nan 0.000 0.460 47 P HA 0.252 nan 4.420 nan 0.000 0.275 47 P C -0.778 176.528 177.300 0.010 0.000 1.227 47 P CA -0.346 62.811 63.100 0.095 0.000 0.781 47 P CB 0.761 32.428 31.700 -0.055 0.000 0.906 48 K N 2.514 122.945 120.400 0.052 0.000 2.026 48 K HA -0.135 4.191 4.320 0.010 0.000 0.208 48 K C 0.346 176.946 176.600 0.000 0.000 1.048 48 K CA 1.634 57.942 56.287 0.035 0.000 0.929 48 K CB -0.642 31.894 32.500 0.059 0.000 0.713 48 K HN 0.411 nan 8.250 nan 0.000 0.439 49 K N -0.013 120.386 120.400 -0.002 0.000 2.687 49 K HA 0.636 4.962 4.320 0.010 0.000 0.197 49 K C -1.098 175.544 176.600 0.071 0.000 1.049 49 K CA -0.493 55.807 56.287 0.022 0.000 1.030 49 K CB 1.519 34.049 32.500 0.049 0.000 1.261 49 K HN 0.075 nan 8.250 nan 0.000 0.565 50 A N 1.135 123.982 122.820 0.045 0.000 2.362 50 A HA 0.427 4.753 4.320 0.010 0.000 0.276 50 A C 0.675 178.430 177.584 0.285 0.000 1.153 50 A CA -0.007 52.187 52.037 0.263 0.000 0.813 50 A CB 0.913 19.744 19.000 -0.282 0.000 1.081 50 A HN 0.761 nan 8.150 nan 0.000 0.507 51 T N 1.095 115.732 114.554 0.139 0.000 3.200 51 T HA 0.157 4.513 4.350 0.010 0.000 0.259 51 T C 0.271 174.882 174.700 -0.148 0.000 0.855 51 T CA 0.287 62.415 62.100 0.045 0.000 0.865 51 T CB -0.187 68.689 68.868 0.013 0.000 1.270 51 T HN 0.720 nan 8.240 nan 0.000 0.563 52 E N 0.851 120.600 120.200 -0.752 0.000 2.248 52 E HA 0.395 4.751 4.350 0.010 0.000 0.272 52 E C 0.242 176.763 176.600 -0.131 0.000 1.008 52 E CA -0.523 55.623 56.400 -0.423 0.000 0.856 52 E CB 1.875 31.327 29.700 -0.413 0.000 1.120 52 E HN 0.026 nan 8.360 nan 0.000 0.397 53 L N 3.072 124.324 121.223 0.048 0.000 2.261 53 L HA -0.208 4.138 4.340 0.010 0.000 0.216 53 L C 2.170 179.125 176.870 0.141 0.000 1.114 53 L CA 1.815 56.774 54.840 0.197 0.000 0.777 53 L CB -0.407 41.704 42.059 0.087 0.000 0.910 53 L HN 0.502 nan 8.230 nan 0.000 0.440 54 K N -2.100 118.336 120.400 0.060 0.000 2.283 54 K HA -0.164 4.162 4.320 0.010 0.000 0.202 54 K C 1.645 178.338 176.600 0.155 0.000 1.048 54 K CA 1.589 57.941 56.287 0.109 0.000 0.948 54 K CB -0.622 31.955 32.500 0.127 0.000 0.742 54 K HN 0.492 nan 8.250 nan 0.000 0.458 55 H N 0.689 119.701 119.070 -0.095 0.000 2.545 55 H HA 0.049 4.610 4.556 0.009 0.000 0.282 55 H C 1.579 176.899 175.328 -0.012 0.000 1.020 55 H CA 0.306 56.250 56.048 -0.173 0.000 1.243 55 H CB -0.008 29.605 29.762 -0.249 0.000 1.377 55 H HN 0.113 nan 8.280 nan 0.000 0.581 56 L N 1.154 122.406 121.223 0.049 0.000 2.642 56 L HA -0.174 4.172 4.340 0.010 0.000 0.236 56 L C 2.404 179.202 176.870 -0.119 0.000 1.169 56 L CA 0.347 55.085 54.840 -0.171 0.000 0.851 56 L CB -0.171 41.846 42.059 -0.070 0.000 0.968 56 L HN 0.387 nan 8.230 nan 0.000 0.453 57 Q N -0.538 119.287 119.800 0.041 0.000 2.123 57 Q HA -0.160 4.186 4.340 0.010 0.000 0.199 57 Q C 2.344 178.410 176.000 0.109 0.000 0.966 57 Q CA 1.519 57.369 55.803 0.078 0.000 0.845 57 Q CB -0.082 28.746 28.738 0.150 0.000 0.907 57 Q HN 0.613 nan 8.270 nan 0.000 0.439 58 c N 0.187 118.909 118.600 0.205 0.000 2.446 58 c HA -0.079 4.497 4.570 0.010 0.000 0.279 58 c C 2.631 176.961 174.090 0.400 0.000 1.366 58 c CA 0.109 56.686 56.329 0.413 0.000 1.763 58 c CB -1.135 41.735 42.510 0.599 0.000 1.929 58 c HN 0.417 nan 8.230 nan 0.000 0.509 59 L N 1.746 122.905 121.223 -0.107 0.000 2.072 59 L HA -0.056 4.290 4.340 0.010 0.000 0.205 59 L C 2.566 179.368 176.870 -0.113 0.000 1.079 59 L CA 2.025 56.568 54.840 -0.494 0.000 0.752 59 L CB -0.956 40.156 42.059 -1.579 0.000 0.906 59 L HN 0.405 nan 8.230 nan 0.000 0.436 60 E N -0.221 119.917 120.200 -0.104 0.000 2.085 60 E HA -0.268 4.088 4.350 0.010 0.000 0.194 60 E C 1.755 178.405 176.600 0.083 0.000 0.994 60 E CA 1.608 58.000 56.400 -0.013 0.000 0.801 60 E CB -0.164 29.528 29.700 -0.014 0.000 0.743 60 E HN 0.678 nan 8.360 nan 0.000 0.453 61 E N -0.175 120.119 120.200 0.157 0.000 2.472 61 E HA -0.110 4.245 4.350 0.010 0.000 0.200 61 E C 0.969 177.702 176.600 0.222 0.000 1.046 61 E CA 0.377 56.900 56.400 0.205 0.000 0.871 61 E CB 0.183 30.061 29.700 0.296 0.000 0.806 61 E HN 0.233 nan 8.360 nan 0.000 0.533 62 E N 0.049 120.403 120.200 0.258 0.000 2.548 62 E HA 0.107 4.463 4.350 0.010 0.000 0.206 62 E C 1.556 178.291 176.600 0.225 0.000 1.005 62 E CA -0.087 56.458 56.400 0.242 0.000 0.951 62 E CB 0.547 30.481 29.700 0.389 0.000 1.035 62 E HN 0.296 nan 8.360 nan 0.000 0.470 63 L N 0.149 121.469 121.223 0.162 0.000 2.056 63 L HA -0.110 4.236 4.340 0.010 0.000 0.207 63 L C 2.447 179.367 176.870 0.083 0.000 1.078 63 L CA 1.133 56.045 54.840 0.121 0.000 0.749 63 L CB -0.235 41.864 42.059 0.066 0.000 0.901 63 L HN 0.008 nan 8.230 nan 0.000 0.433 64 K N -0.003 120.428 120.400 0.052 0.000 2.097 64 K HA -0.133 4.193 4.320 0.010 0.000 0.206 64 K C -0.600 176.003 176.600 0.005 0.000 1.049 64 K CA 1.266 57.565 56.287 0.020 0.000 0.933 64 K CB -0.641 31.862 32.500 0.004 0.000 0.717 64 K HN 0.156 nan 8.250 nan 0.000 0.442 65 P HA -0.146 nan 4.420 nan 0.000 0.217 65 P C 1.059 178.436 177.300 0.129 0.000 1.150 65 P CA 0.803 63.858 63.100 -0.075 0.000 0.832 65 P CB 0.102 31.655 31.700 -0.246 0.000 0.787 66 L N 0.330 121.699 121.223 0.244 0.000 2.017 66 L HA -0.130 4.216 4.340 0.010 0.000 0.208 66 L C 2.208 179.122 176.870 0.073 0.000 1.073 66 L CA 1.951 56.901 54.840 0.184 0.000 0.745 66 L CB -1.278 40.878 42.059 0.162 0.000 0.894 66 L HN -0.078 nan 8.230 nan 0.000 0.432 67 E N -0.662 119.567 120.200 0.048 0.000 2.153 67 E HA -0.249 4.106 4.350 0.010 0.000 0.194 67 E C 1.972 178.561 176.600 -0.019 0.000 0.988 67 E CA 1.329 57.736 56.400 0.012 0.000 0.811 67 E CB -0.004 29.702 29.700 0.009 0.000 0.746 67 E HN 0.652 nan 8.360 nan 0.000 0.466 68 E N -0.269 119.906 120.200 -0.042 0.000 2.072 68 E HA -0.151 4.205 4.350 0.010 0.000 0.191 68 E C 2.160 178.663 176.600 -0.160 0.000 0.985 68 E CA 1.206 57.543 56.400 -0.105 0.000 0.801 68 E CB 0.173 29.780 29.700 -0.155 0.000 0.750 68 E HN 0.149 nan 8.360 nan 0.000 0.452 69 V N 1.526 121.342 119.914 -0.163 0.000 2.490 69 V HA -0.233 3.893 4.120 0.010 0.000 0.250 69 V C 2.284 178.335 176.094 -0.072 0.000 1.061 69 V CA 1.258 63.442 62.300 -0.193 0.000 1.064 69 V CB -0.398 31.386 31.823 -0.065 0.000 0.670 69 V HN 0.272 nan 8.190 nan 0.000 0.461 70 L N 0.178 121.377 121.223 -0.040 0.000 2.191 70 L HA -0.192 4.154 4.340 0.010 0.000 0.212 70 L C 2.158 179.018 176.870 -0.016 0.000 1.103 70 L CA 1.658 56.487 54.840 -0.018 0.000 0.769 70 L CB -0.762 41.292 42.059 -0.009 0.000 0.908 70 L HN 0.471 nan 8.230 nan 0.000 0.438 71 N N -0.344 118.339 118.700 -0.028 0.000 2.443 71 N HA -0.162 4.584 4.740 0.010 0.000 0.184 71 N C 1.313 176.820 175.510 -0.004 0.000 1.037 71 N CA 0.516 53.555 53.050 -0.018 0.000 0.896 71 N CB 0.018 38.488 38.487 -0.027 0.000 0.959 71 N HN 0.198 nan 8.380 nan 0.000 0.442 72 L N 0.147 121.370 121.223 0.001 0.000 2.554 72 L HA 0.172 4.518 4.340 0.010 0.000 0.226 72 L C 0.954 177.841 176.870 0.028 0.000 1.137 72 L CA 0.184 55.043 54.840 0.032 0.000 0.863 72 L CB -0.361 41.744 42.059 0.076 0.000 0.985 72 L HN 0.041 nan 8.230 nan 0.000 0.451 82 P HA -0.339 nan 4.420 nan 0.000 0.219 82 P C 0.929 178.232 177.300 0.004 0.000 1.161 82 P CA 1.212 64.314 63.100 0.003 0.000 0.909 82 P CB -0.006 31.694 31.700 -0.001 0.000 0.793 83 R N 0.295 120.797 120.500 0.002 0.000 2.139 83 R HA -0.180 4.166 4.340 0.010 0.000 0.243 83 R C 1.504 177.807 176.300 0.004 0.000 1.145 83 R CA 2.045 58.147 56.100 0.002 0.000 0.976 83 R CB -0.911 29.390 30.300 0.001 0.000 0.866 83 R HN 0.149 nan 8.270 nan 0.000 0.449 84 D N 0.018 120.421 120.400 0.005 0.000 2.216 84 D HA -0.022 4.624 4.640 0.010 0.000 0.208 84 D C 1.896 178.201 176.300 0.008 0.000 0.960 84 D CA 0.250 54.254 54.000 0.006 0.000 0.861 84 D CB -0.077 40.726 40.800 0.006 0.000 0.985 84 D HN 0.142 nan 8.370 nan 0.000 0.493 85 L N 0.726 121.954 121.223 0.009 0.000 2.027 85 L HA -0.132 4.214 4.340 0.010 0.000 0.206 85 L C 1.967 178.845 176.870 0.013 0.000 1.074 85 L CA 0.918 55.766 54.840 0.012 0.000 0.745 85 L CB -0.077 41.989 42.059 0.012 0.000 0.898 85 L HN 0.022 nan 8.230 nan 0.000 0.433 86 I N -0.997 119.581 120.570 0.012 0.000 2.286 86 I HA -0.253 3.923 4.170 0.010 0.000 0.248 86 I C 2.764 178.886 176.117 0.009 0.000 1.115 86 I CA 1.111 62.420 61.300 0.014 0.000 1.392 86 I CB -1.342 36.669 38.000 0.018 0.000 1.065 86 I HN 0.229 nan 8.210 nan 0.000 0.418 87 S N 1.005 116.710 115.700 0.007 0.000 2.353 87 S HA -0.199 4.276 4.470 0.010 0.000 0.222 87 S C 1.824 176.426 174.600 0.003 0.000 1.035 87 S CA 1.791 59.993 58.200 0.004 0.000 1.025 87 S CB -0.319 62.883 63.200 0.004 0.000 0.902 87 S HN 0.502 nan 8.310 nan 0.000 0.440 88 N N 0.630 119.334 118.700 0.006 0.000 2.069 88 N HA -0.089 4.656 4.740 0.010 0.000 0.191 88 N C 1.818 177.330 175.510 0.004 0.000 1.031 88 N CA 1.643 54.697 53.050 0.007 0.000 0.852 88 N CB -0.278 38.220 38.487 0.017 0.000 1.018 88 N HN 0.367 nan 8.380 nan 0.000 0.423 89 I N 1.199 121.772 120.570 0.005 0.000 2.099 89 I HA -0.300 3.876 4.170 0.010 0.000 0.239 89 I C 2.248 178.355 176.117 -0.017 0.000 1.066 89 I CA 1.270 62.567 61.300 -0.004 0.000 1.324 89 I CB -0.638 37.357 38.000 -0.008 0.000 1.037 89 I HN 0.222 nan 8.210 nan 0.000 0.401 90 N N 0.940 119.632 118.700 -0.013 0.000 2.094 90 N HA -0.166 4.579 4.740 0.010 0.000 0.191 90 N C 1.654 177.154 175.510 -0.015 0.000 1.023 90 N CA 1.533 54.573 53.050 -0.016 0.000 0.857 90 N CB -0.157 38.327 38.487 -0.005 0.000 1.013 90 N HN 0.135 nan 8.380 nan 0.000 0.426 91 V N 0.838 120.745 119.914 -0.011 0.000 2.307 91 V HA -0.198 3.927 4.120 0.010 0.000 0.245 91 V C 2.257 178.341 176.094 -0.017 0.000 1.045 91 V CA 1.624 63.916 62.300 -0.013 0.000 1.024 91 V CB -0.566 31.249 31.823 -0.013 0.000 0.651 91 V HN 0.336 nan 8.190 nan 0.000 0.449 92 I N 0.077 120.637 120.570 -0.018 0.000 2.151 92 I HA -0.257 3.919 4.170 0.010 0.000 0.243 92 I C 2.412 178.521 176.117 -0.014 0.000 1.080 92 I CA 1.482 62.771 61.300 -0.018 0.000 1.339 92 I CB -0.660 37.337 38.000 -0.005 0.000 1.039 92 I HN 0.163 nan 8.210 nan 0.000 0.409 93 V N 1.114 121.014 119.914 -0.024 0.000 2.287 93 V HA -0.288 3.837 4.120 0.010 0.000 0.248 93 V C 2.439 178.523 176.094 -0.016 0.000 1.053 93 V CA 1.858 64.137 62.300 -0.034 0.000 1.027 93 V CB -0.637 31.143 31.823 -0.072 0.000 0.646 93 V HN 0.375 nan 8.190 nan 0.000 0.447 94 L N -0.403 120.812 121.223 -0.014 0.000 2.042 94 L HA -0.227 4.118 4.340 0.010 0.000 0.210 94 L C 2.593 179.463 176.870 -0.001 0.000 1.076 94 L CA 1.799 56.637 54.840 -0.004 0.000 0.749 94 L CB -0.594 41.462 42.059 -0.004 0.000 0.893 94 L HN 0.379 nan 8.230 nan 0.000 0.432 95 E N -0.047 120.149 120.200 -0.006 0.000 2.204 95 E HA -0.183 4.172 4.350 0.010 0.000 0.195 95 E C 2.170 178.770 176.600 0.001 0.000 0.990 95 E CA 0.814 57.210 56.400 -0.007 0.000 0.821 95 E CB 0.064 29.754 29.700 -0.017 0.000 0.750 95 E HN 0.495 nan 8.360 nan 0.000 0.477 96 L N -0.119 121.109 121.223 0.008 0.000 2.477 96 L HA -0.011 4.335 4.340 0.010 0.000 0.220 96 L C 1.146 178.035 176.870 0.032 0.000 1.106 96 L CA 0.574 55.428 54.840 0.022 0.000 0.851 96 L CB 0.238 42.321 42.059 0.039 0.000 0.994 96 L HN 0.024 nan 8.230 nan 0.000 0.462 97 K N -1.311 119.106 120.400 0.027 0.000 2.586 97 K HA 0.462 4.788 4.320 0.010 0.000 0.198 97 K C 0.343 176.962 176.600 0.031 0.000 1.170 97 K CA 0.113 56.422 56.287 0.037 0.000 1.069 97 K CB 0.154 32.684 32.500 0.050 0.000 0.944 97 K HN 0.004 nan 8.250 nan 0.000 0.572 98 G N 0.413 109.226 108.800 0.021 0.000 2.782 98 G HA2 -0.244 3.721 3.960 0.010 0.000 0.228 98 G HA3 -0.244 3.721 3.960 0.010 0.000 0.228 98 G C 0.277 175.187 174.900 0.017 0.000 1.372 98 G CA -0.193 44.918 45.100 0.018 0.000 0.862 98 G HN 0.120 nan 8.290 nan 0.000 0.547 99 S N 0.179 115.888 115.700 0.015 0.000 2.556 99 S HA 0.289 4.765 4.470 0.010 0.000 0.216 99 S C 0.641 175.251 174.600 0.017 0.000 0.970 99 S CA 0.788 58.996 58.200 0.013 0.000 0.912 99 S CB 0.380 63.585 63.200 0.009 0.000 0.790 99 S HN 0.569 nan 8.310 nan 0.000 0.504 100 E N 1.876 122.089 120.200 0.022 0.000 2.283 100 E HA 0.319 4.675 4.350 0.010 0.000 0.271 100 E C -0.445 176.173 176.600 0.031 0.000 1.031 100 E CA -0.119 56.294 56.400 0.023 0.000 0.868 100 E CB 0.719 30.433 29.700 0.025 0.000 1.094 100 E HN -0.045 nan 8.360 nan 0.000 0.401 101 T N 2.568 117.138 114.554 0.026 0.000 2.784 101 T HA 0.051 4.407 4.350 0.010 0.000 0.291 101 T C 0.708 175.442 174.700 0.057 0.000 0.942 101 T CA 0.181 62.300 62.100 0.032 0.000 1.161 101 T CB 0.343 69.215 68.868 0.007 0.000 0.885 101 T HN 0.412 nan 8.240 nan 0.000 0.534 102 T N 2.786 117.397 114.554 0.095 0.000 3.065 102 T HA 0.228 4.584 4.350 0.010 0.000 0.252 102 T C -0.167 174.690 174.700 0.262 0.000 1.099 102 T CA 0.261 62.446 62.100 0.142 0.000 1.063 102 T CB -0.079 68.868 68.868 0.131 0.000 0.948 102 T HN 0.538 nan 8.240 nan 0.000 0.506 103 F N 0.494 120.446 119.950 0.004 0.000 2.650 103 F HA 0.471 5.001 4.527 0.006 0.000 0.310 103 F C -1.454 174.300 175.800 -0.076 0.000 1.112 103 F CA -1.401 56.585 58.000 -0.022 0.000 0.986 103 F CB 1.414 40.407 39.000 -0.013 0.000 1.285 103 F HN -0.201 nan 8.300 nan 0.000 0.440 104 M N 5.301 124.488 119.600 -0.689 0.000 3.213 104 M HA 0.181 4.667 4.480 0.010 0.000 0.275 104 M C -0.612 175.299 176.300 -0.648 0.000 1.424 104 M CA -0.192 54.783 55.300 -0.541 0.000 1.561 104 M CB -0.271 32.052 32.600 -0.462 0.000 1.109 104 M HN 0.474 nan 8.290 nan 0.000 0.552 105 c N 2.766 121.092 118.600 -0.457 0.000 3.155 105 c HA 0.033 4.609 4.570 0.010 0.000 0.476 105 c C 1.349 174.939 174.090 -0.834 0.000 1.027 105 c CA -0.576 55.388 56.329 -0.609 0.000 1.093 105 c CB -2.295 39.723 42.510 -0.820 0.000 1.497 105 c HN 0.695 nan 8.230 nan 0.000 0.586 106 E N -0.128 119.810 120.200 -0.436 0.000 2.463 106 E HA 0.161 4.517 4.350 0.010 0.000 0.191 106 E C 0.146 176.734 176.600 -0.021 0.000 1.083 106 E CA -0.316 55.956 56.400 -0.214 0.000 0.872 106 E CB -0.652 28.965 29.700 -0.139 0.000 0.966 106 E HN 0.712 nan 8.360 nan 0.000 0.491 107 Y N -0.390 119.927 120.300 0.029 0.000 3.239 107 Y HA -0.321 4.233 4.550 0.007 0.000 0.385 107 Y C 1.108 177.071 175.900 0.104 0.000 1.202 107 Y CA 0.077 58.244 58.100 0.111 0.000 1.317 107 Y CB -1.312 37.239 38.460 0.151 0.000 1.131 107 Y HN 0.229 nan 8.280 nan 0.000 0.514 108 A N 0.326 123.359 122.820 0.356 0.000 2.386 108 A HA 0.164 4.490 4.320 0.010 0.000 0.246 108 A C 1.183 178.892 177.584 0.208 0.000 1.089 108 A CA 0.342 52.511 52.037 0.220 0.000 0.790 108 A CB 0.046 19.161 19.000 0.193 0.000 1.042 108 A HN 0.784 nan 8.150 nan 0.000 0.497 109 D N -0.380 120.104 120.400 0.141 0.000 2.349 109 D HA -0.015 4.630 4.640 0.010 0.000 0.224 109 D C -0.331 176.048 176.300 0.132 0.000 1.029 109 D CA 0.515 54.586 54.000 0.119 0.000 0.879 109 D CB 0.294 41.140 40.800 0.078 0.000 0.906 109 D HN 0.598 nan 8.370 nan 0.000 0.528 110 E N 0.536 120.821 120.200 0.142 0.000 2.227 110 E HA 0.244 4.600 4.350 0.010 0.000 0.268 110 E C 0.415 177.092 176.600 0.128 0.000 0.907 110 E CA -0.595 55.873 56.400 0.114 0.000 0.786 110 E CB 1.661 31.407 29.700 0.075 0.000 1.191 110 E HN 0.016 nan 8.360 nan 0.000 0.411 111 T N -1.685 112.894 114.554 0.042 0.000 2.880 111 T HA 0.846 5.202 4.350 0.010 0.000 0.279 111 T C -0.033 174.637 174.700 -0.051 0.000 0.990 111 T CA -0.650 61.386 62.100 -0.107 0.000 0.938 111 T CB 1.514 70.214 68.868 -0.281 0.000 1.206 111 T HN 0.639 nan 8.240 nan 0.000 0.573 112 A N 0.596 123.374 122.820 -0.071 0.000 2.612 112 A HA 0.719 5.045 4.320 0.010 0.000 0.293 112 A C 0.141 177.784 177.584 0.098 0.000 1.075 112 A CA -0.668 51.396 52.037 0.044 0.000 0.680 112 A CB 0.825 19.898 19.000 0.122 0.000 1.279 112 A HN 1.317 nan 8.150 nan 0.000 0.411 113 T N -0.687 113.925 114.554 0.097 0.000 2.849 113 T HA 0.459 4.814 4.350 0.010 0.000 0.284 113 T C 1.275 176.014 174.700 0.066 0.000 1.004 113 T CA 0.209 62.379 62.100 0.116 0.000 1.021 113 T CB 0.117 69.028 68.868 0.073 0.000 1.013 113 T HN 1.000 nan 8.240 nan 0.000 0.527 114 I N 0.590 121.131 120.570 -0.048 0.000 2.423 114 I HA -0.097 4.079 4.170 0.010 0.000 0.254 114 I C 2.343 178.452 176.117 -0.014 0.000 1.151 114 I CA 0.798 61.940 61.300 -0.264 0.000 1.421 114 I CB -1.462 36.345 38.000 -0.322 0.000 1.079 114 I HN 0.480 nan 8.210 nan 0.000 0.431 115 V N 1.042 120.968 119.914 0.021 0.000 2.407 115 V HA -0.234 3.892 4.120 0.010 0.000 0.248 115 V C 2.526 178.650 176.094 0.050 0.000 1.055 115 V CA 2.058 64.380 62.300 0.036 0.000 1.049 115 V CB -0.830 31.012 31.823 0.032 0.000 0.662 115 V HN 0.506 nan 8.190 nan 0.000 0.455 116 E N -0.575 119.665 120.200 0.067 0.000 2.051 116 E HA -0.148 4.207 4.350 0.010 0.000 0.189 116 E C 2.047 178.697 176.600 0.084 0.000 0.979 116 E CA 1.164 57.600 56.400 0.060 0.000 0.803 116 E CB -0.263 29.474 29.700 0.062 0.000 0.761 116 E HN 0.547 nan 8.360 nan 0.000 0.451 117 F N 2.070 121.999 119.950 -0.035 0.000 2.043 117 F HA -0.256 4.275 4.527 0.008 0.000 0.297 117 F C 1.938 177.775 175.800 0.061 0.000 1.118 117 F CA 1.607 59.609 58.000 0.003 0.000 1.202 117 F CB -0.284 38.683 39.000 -0.055 0.000 0.965 117 F HN -0.092 nan 8.300 nan 0.000 0.482 118 L N -0.030 121.252 121.223 0.098 0.000 2.093 118 L HA -0.233 4.113 4.340 0.010 0.000 0.208 118 L C 2.249 179.122 176.870 0.004 0.000 1.085 118 L CA 1.678 56.531 54.840 0.022 0.000 0.755 118 L CB -0.953 41.147 42.059 0.068 0.000 0.904 118 L HN 0.275 nan 8.230 nan 0.000 0.435 119 N N -0.261 118.439 118.700 -0.001 0.000 2.104 119 N HA -0.239 4.506 4.740 0.010 0.000 0.190 119 N C 1.956 177.434 175.510 -0.053 0.000 1.024 119 N CA 0.912 53.954 53.050 -0.012 0.000 0.853 119 N CB 0.027 38.510 38.487 -0.007 0.000 1.008 119 N HN 0.130 nan 8.380 nan 0.000 0.424 120 R N 0.612 121.023 120.500 -0.148 0.000 2.082 120 R HA -0.132 4.214 4.340 0.010 0.000 0.234 120 R C 1.653 177.788 176.300 -0.275 0.000 1.136 120 R CA 1.804 57.729 56.100 -0.292 0.000 0.935 120 R CB -0.686 29.295 30.300 -0.532 0.000 0.842 120 R HN 0.351 nan 8.270 nan 0.000 0.430 121 W N -0.042 121.179 121.300 -0.131 0.000 2.363 121 W HA -0.024 4.645 4.660 0.015 0.000 0.296 121 W C 2.017 178.564 176.519 0.047 0.000 1.212 121 W CA 0.531 57.829 57.345 -0.078 0.000 1.260 121 W CB -0.167 29.131 29.460 -0.269 0.000 1.131 121 W HN 0.106 nan 8.180 nan 0.000 0.530 122 I N -0.339 120.345 120.570 0.189 0.000 2.252 122 I HA -0.277 3.899 4.170 0.010 0.000 0.245 122 I C 2.239 178.420 176.117 0.106 0.000 1.102 122 I CA 1.389 62.767 61.300 0.130 0.000 1.385 122 I CB -0.873 37.168 38.000 0.068 0.000 1.064 122 I HN -0.105 nan 8.210 nan 0.000 0.414 123 T N 0.881 115.480 114.554 0.076 0.000 2.867 123 T HA -0.179 4.177 4.350 0.010 0.000 0.268 123 T C 1.620 176.365 174.700 0.075 0.000 1.057 123 T CA 1.208 63.335 62.100 0.046 0.000 1.136 123 T CB -0.352 68.522 68.868 0.011 0.000 0.874 123 T HN 0.297 nan 8.240 nan 0.000 0.466 124 F N 1.540 121.480 119.950 -0.016 0.000 2.069 124 F HA -0.180 4.352 4.527 0.008 0.000 0.298 124 F C 2.433 178.263 175.800 0.050 0.000 1.113 124 F CA 0.870 58.877 58.000 0.013 0.000 1.214 124 F CB -0.899 38.151 39.000 0.083 0.000 0.978 124 F HN 0.150 nan 8.300 nan 0.000 0.474 125 C N 0.937 120.285 119.300 0.080 0.000 2.413 125 C HA -0.199 4.266 4.460 0.010 0.000 0.277 125 C C 2.811 177.737 174.990 -0.106 0.000 1.228 125 C CA 1.201 60.189 59.018 -0.049 0.000 1.731 125 C CB -1.246 26.562 27.740 0.112 0.000 2.042 125 C HN 0.553 nan 8.230 nan 0.000 0.468 126 Q N 0.222 119.996 119.800 -0.043 0.000 2.135 126 Q HA -0.173 4.172 4.340 0.010 0.000 0.204 126 Q C 2.445 178.393 176.000 -0.086 0.000 0.981 126 Q CA 1.779 57.552 55.803 -0.049 0.000 0.856 126 Q CB -0.715 28.011 28.738 -0.021 0.000 0.902 126 Q HN 0.702 nan 8.270 nan 0.000 0.425 127 S N 0.443 116.074 115.700 -0.116 0.000 2.345 127 S HA -0.087 4.388 4.470 0.010 0.000 0.220 127 S C 1.983 176.476 174.600 -0.178 0.000 1.031 127 S CA 0.677 58.799 58.200 -0.130 0.000 0.996 127 S CB -0.041 63.086 63.200 -0.122 0.000 0.882 127 S HN 0.245 nan 8.310 nan 0.000 0.445 128 I N 1.792 122.181 120.570 -0.302 0.000 2.264 128 I HA -0.169 4.007 4.170 0.010 0.000 0.248 128 I C 2.254 178.264 176.117 -0.179 0.000 1.111 128 I CA 1.249 62.369 61.300 -0.301 0.000 1.382 128 I CB -1.335 36.368 38.000 -0.494 0.000 1.060 128 I HN 0.363 nan 8.210 nan 0.000 0.418 129 I N 1.353 121.835 120.570 -0.148 0.000 2.163 129 I HA -0.339 3.837 4.170 0.010 0.000 0.243 129 I C 2.842 178.916 176.117 -0.071 0.000 1.085 129 I CA 2.050 63.297 61.300 -0.088 0.000 1.347 129 I CB -0.284 37.678 38.000 -0.063 0.000 1.044 129 I HN 0.318 nan 8.210 nan 0.000 0.408 130 S N -0.664 114.993 115.700 -0.072 0.000 2.368 130 S HA -0.166 4.310 4.470 0.010 0.000 0.224 130 S C 1.998 176.564 174.600 -0.057 0.000 1.029 130 S CA 1.645 59.812 58.200 -0.055 0.000 0.988 130 S CB -0.923 62.247 63.200 -0.050 0.000 0.838 130 S HN 0.337 nan 8.310 nan 0.000 0.462 131 T N 2.630 117.139 114.554 -0.075 0.000 2.759 131 T HA 0.071 4.426 4.350 0.010 0.000 0.269 131 T C 0.843 175.507 174.700 -0.060 0.000 1.042 131 T CA 0.800 62.858 62.100 -0.070 0.000 1.140 131 T CB -0.495 68.317 68.868 -0.093 0.000 0.864 131 T HN 0.169 nan 8.240 nan 0.000 0.455 132 L N 2.967 124.151 121.223 -0.065 0.000 3.499 132 L HA 0.174 4.520 4.340 0.010 0.000 0.265 132 L C 0.556 177.404 176.870 -0.037 0.000 1.324 132 L CA 0.955 55.765 54.840 -0.050 0.000 1.067 132 L CB -2.246 39.783 42.059 -0.050 0.000 1.487 132 L HN 0.291 nan 8.230 nan 0.000 0.415 133 T N 0.000 114.533 114.554 -0.034 0.000 3.816 133 T HA 0.000 4.356 4.350 0.010 0.000 0.228 133 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 133 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 133 T HN 0.000 nan 8.240 nan 0.000 0.658