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 2uwi_1_A DATA FIRST_RESID 22 DATA SEQUENCE cEQGVSYYNS QELKccKLcK PGTYSDHRcD KYSDTIcGHc PSDTFTSIYN DATA SEQUENCE RSPWcHScRG PcGTNRVEVT PcTPTTNRIc HcDSNSYcLL KASDGNcVTc DATA SEQUENCE APKTKcGRGY GKKGEDEMGN TIcKKCR 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 22 c HA 0.000 nan 4.570 nan 0.000 0.325 22 c C 0.000 174.097 174.090 0.011 0.000 1.270 22 c CA 0.000 56.340 56.329 0.019 0.000 1.963 22 c CB 0.000 42.541 42.510 0.052 0.000 2.134 23 E N 1.082 121.285 120.200 0.005 0.000 2.259 23 E HA 0.493 4.843 4.350 0.000 0.000 0.281 23 E C 0.284 176.878 176.600 -0.010 0.000 1.027 23 E CA 0.231 56.626 56.400 -0.009 0.000 0.838 23 E CB 1.075 30.761 29.700 -0.024 0.000 1.066 23 E HN 0.777 nan 8.360 nan 0.000 0.401 24 Q N 2.611 122.401 119.800 -0.017 0.000 2.315 24 Q HA 0.212 4.552 4.340 0.000 0.000 0.289 24 Q C 1.073 177.030 176.000 -0.071 0.000 1.044 24 Q CA 0.386 56.178 55.803 -0.019 0.000 0.920 24 Q CB 0.042 28.770 28.738 -0.017 0.000 1.214 24 Q HN 1.069 nan 8.270 nan 0.000 0.392 25 G N 0.241 109.001 108.800 -0.065 0.000 2.258 25 G HA2 -0.122 3.838 3.960 0.000 0.000 0.274 25 G HA3 -0.122 3.838 3.960 0.000 0.000 0.274 25 G C 0.820 175.484 174.900 -0.394 0.000 1.021 25 G CA 1.177 46.160 45.100 -0.195 0.000 0.798 25 G HN 1.977 nan 8.290 nan 0.000 0.507 26 V N -1.842 117.983 119.914 -0.147 0.000 3.177 26 V HA 0.651 4.771 4.120 0.000 0.000 0.220 26 V C 0.776 176.898 176.094 0.046 0.000 1.395 26 V CA 2.266 64.506 62.300 -0.100 0.000 1.317 26 V CB 0.917 32.683 31.823 -0.094 0.000 1.148 26 V HN 1.595 nan 8.190 nan 0.000 0.499 27 S N 0.037 115.777 115.700 0.067 0.000 2.625 27 S HA 0.752 5.222 4.470 0.000 0.000 0.271 27 S C -1.117 173.587 174.600 0.172 0.000 1.161 27 S CA -0.119 58.148 58.200 0.112 0.000 0.820 27 S CB 1.814 65.025 63.200 0.020 0.000 1.137 27 S HN 1.214 nan 8.310 nan 0.000 0.470 28 Y N -0.891 119.438 120.300 0.048 0.000 2.605 28 Y HA 0.784 5.334 4.550 0.000 0.000 0.343 28 Y C -1.308 174.652 175.900 0.100 0.000 1.036 28 Y CA -1.757 56.384 58.100 0.069 0.000 1.065 28 Y CB 0.766 39.254 38.460 0.047 0.000 1.288 28 Y HN 0.818 nan 8.280 nan 0.000 0.481 29 Y N 3.316 123.578 120.300 -0.064 0.000 2.365 29 Y HA 0.300 4.850 4.550 0.000 0.000 0.340 29 Y C -0.305 175.524 175.900 -0.119 0.000 1.016 29 Y CA -0.765 57.246 58.100 -0.147 0.000 1.196 29 Y CB 0.583 39.027 38.460 -0.026 0.000 1.167 29 Y HN 0.791 nan 8.280 nan 0.000 0.509 30 N N 4.168 122.349 118.700 -0.865 0.000 2.558 30 N HA 0.049 4.789 4.740 0.000 0.000 0.233 30 N C 0.209 175.259 175.510 -0.766 0.000 1.038 30 N CA 0.177 52.893 53.050 -0.555 0.000 0.934 30 N CB 1.085 39.330 38.487 -0.403 0.000 1.175 30 N HN 0.798 nan 8.380 nan 0.000 0.512 31 S N 2.780 118.172 115.700 -0.514 0.000 2.420 31 S HA -0.172 4.298 4.470 0.000 0.000 0.237 31 S C 1.524 176.029 174.600 -0.160 0.000 1.023 31 S CA 1.284 59.318 58.200 -0.277 0.000 0.991 31 S CB 0.112 63.325 63.200 0.021 0.000 0.792 31 S HN 0.684 nan 8.310 nan 0.000 0.488 32 Q N 0.019 119.735 119.800 -0.139 0.000 2.269 32 Q HA 0.040 4.380 4.340 0.000 0.000 0.201 32 Q C 1.380 177.326 176.000 -0.090 0.000 0.946 32 Q CA 0.652 56.408 55.803 -0.077 0.000 0.877 32 Q CB 0.099 28.812 28.738 -0.043 0.000 0.963 32 Q HN 0.435 nan 8.270 nan 0.000 0.472 33 E N 0.218 120.329 120.200 -0.148 0.000 2.481 33 E HA 0.106 4.456 4.350 0.000 0.000 0.198 33 E C 0.198 176.719 176.600 -0.131 0.000 1.027 33 E CA -0.076 56.250 56.400 -0.124 0.000 0.900 33 E CB 0.531 30.156 29.700 -0.124 0.000 0.993 33 E HN 0.259 nan 8.360 nan 0.000 0.482 34 L N 1.250 122.361 121.223 -0.186 0.000 3.660 34 L HA -0.299 4.041 4.340 0.000 0.000 0.440 34 L C 0.188 177.050 176.870 -0.014 0.000 1.262 34 L CA 0.909 55.711 54.840 -0.063 0.000 0.837 34 L CB -1.673 40.408 42.059 0.037 0.000 1.689 34 L HN 0.263 nan 8.230 nan 0.000 0.890 35 K N -2.326 117.975 120.400 -0.166 0.000 2.615 35 K HA 0.641 4.961 4.320 0.000 0.000 0.291 35 K C -0.872 175.633 176.600 -0.159 0.000 1.017 35 K CA -1.070 55.184 56.287 -0.055 0.000 0.882 35 K CB 1.310 33.765 32.500 -0.075 0.000 1.522 35 K HN -0.040 nan 8.250 nan 0.000 0.412 36 c N 1.032 119.590 118.600 -0.071 0.000 2.466 36 c HA 0.637 5.207 4.570 0.000 0.000 0.379 36 c C 0.021 173.959 174.090 -0.254 0.000 1.251 36 c CA -0.287 55.950 56.329 -0.154 0.000 2.263 36 c CB -0.019 42.463 42.510 -0.046 0.000 2.511 36 c HN 0.626 nan 8.230 nan 0.000 0.573 37 c N 2.100 120.428 118.600 -0.453 0.000 2.712 37 c HA 0.443 5.013 4.570 0.000 0.000 0.308 37 c C 0.032 174.063 174.090 -0.098 0.000 1.201 37 c CA -1.037 55.109 56.329 -0.305 0.000 1.554 37 c CB 1.179 43.469 42.510 -0.367 0.000 2.117 37 c HN 0.878 nan 8.230 nan 0.000 0.480 38 K N 1.689 122.112 120.400 0.039 0.000 2.436 38 K HA 0.261 4.581 4.320 0.000 0.000 0.275 38 K C -0.244 176.498 176.600 0.236 0.000 0.999 38 K CA -0.083 56.276 56.287 0.120 0.000 0.980 38 K CB 0.282 32.835 32.500 0.087 0.000 0.919 38 K HN 0.353 nan 8.250 nan 0.000 0.484 39 L N 2.377 123.748 121.223 0.248 0.000 2.399 39 L HA 0.229 4.569 4.340 0.000 0.000 0.265 39 L C 0.044 177.035 176.870 0.201 0.000 1.089 39 L CA -0.453 54.531 54.840 0.241 0.000 0.802 39 L CB 1.211 43.434 42.059 0.273 0.000 1.180 39 L HN 0.777 nan 8.230 nan 0.000 0.454 40 c N 2.104 120.762 118.600 0.096 0.000 2.435 40 c HA 0.292 4.862 4.570 0.000 0.000 0.375 40 c C 0.715 174.732 174.090 -0.120 0.000 1.281 40 c CA -1.093 55.241 56.329 0.007 0.000 1.963 40 c CB 0.370 42.847 42.510 -0.054 0.000 2.490 40 c HN 0.738 nan 8.230 nan 0.000 0.557 41 K N 3.130 123.385 120.400 -0.242 0.000 2.319 41 K HA 0.275 4.595 4.320 0.000 0.000 0.265 41 K C -2.752 173.579 176.600 -0.448 0.000 1.000 41 K CA -0.830 55.025 56.287 -0.720 0.000 0.943 41 K CB -0.153 32.076 32.500 -0.451 0.000 0.950 41 K HN 0.251 nan 8.250 nan 0.000 0.485 42 P HA -0.066 nan 4.420 nan 0.000 0.265 42 P C 0.507 177.749 177.300 -0.096 0.000 1.187 42 P CA 1.384 64.374 63.100 -0.184 0.000 0.766 42 P CB 0.511 32.137 31.700 -0.124 0.000 0.820 43 G N 1.026 109.819 108.800 -0.012 0.000 2.194 43 G HA2 -0.177 3.783 3.960 0.000 0.000 0.236 43 G HA3 -0.177 3.783 3.960 0.000 0.000 0.236 43 G C 0.224 175.148 174.900 0.041 0.000 0.987 43 G CA 0.329 45.433 45.100 0.007 0.000 0.635 43 G HN 0.876 nan 8.290 nan 0.000 0.520 44 T N -1.760 112.814 114.554 0.034 0.000 2.887 44 T HA 0.815 5.166 4.350 0.000 0.000 0.292 44 T C -0.565 174.181 174.700 0.076 0.000 1.087 44 T CA -0.141 62.001 62.100 0.070 0.000 1.009 44 T CB 2.730 71.604 68.868 0.010 0.000 1.203 44 T HN 1.641 nan 8.240 nan 0.000 0.518 45 Y N -1.395 118.870 120.300 -0.059 0.000 2.644 45 Y HA 0.793 5.343 4.550 0.000 0.000 0.338 45 Y C -0.163 175.682 175.900 -0.091 0.000 1.119 45 Y CA -1.433 56.600 58.100 -0.111 0.000 1.060 45 Y CB 1.233 39.608 38.460 -0.142 0.000 1.294 45 Y HN 0.724 nan 8.280 nan 0.000 0.472 46 S N 1.465 117.094 115.700 -0.118 0.000 2.414 46 S HA 0.058 4.528 4.470 0.000 0.000 0.290 46 S C 0.344 174.821 174.600 -0.205 0.000 1.160 46 S CA -0.021 58.075 58.200 -0.173 0.000 1.069 46 S CB -0.252 62.886 63.200 -0.103 0.000 1.012 46 S HN 0.814 nan 8.310 nan 0.000 0.510 47 D N 3.196 123.367 120.400 -0.381 0.000 2.162 47 D HA 0.011 4.651 4.640 0.000 0.000 0.205 47 D C -0.066 175.969 176.300 -0.442 0.000 0.964 47 D CA 1.114 54.899 54.000 -0.358 0.000 0.847 47 D CB 0.241 40.827 40.800 -0.357 0.000 0.988 47 D HN 0.729 nan 8.370 nan 0.000 0.480 48 H N 0.265 119.295 119.070 -0.067 0.000 2.934 48 H HA 0.353 4.909 4.556 0.000 0.000 0.340 48 H C -0.109 175.206 175.328 -0.022 0.000 1.008 48 H CA -0.671 55.359 56.048 -0.030 0.000 1.317 48 H CB 1.305 31.050 29.762 -0.029 0.000 1.670 48 H HN -0.060 nan 8.280 nan 0.000 0.516 49 R N 0.733 121.291 120.500 0.096 0.000 2.784 49 R HA 0.118 4.458 4.340 0.000 0.000 0.266 49 R C 0.571 176.920 176.300 0.082 0.000 1.044 49 R CA -0.089 56.060 56.100 0.081 0.000 1.151 49 R CB 0.438 30.777 30.300 0.064 0.000 1.037 49 R HN 0.642 nan 8.270 nan 0.000 0.478 50 c N 0.173 118.819 118.600 0.077 0.000 2.649 50 c HA 0.484 5.054 4.570 0.000 0.000 0.377 50 c C 0.005 174.099 174.090 0.008 0.000 1.321 50 c CA -0.698 55.649 56.329 0.029 0.000 2.368 50 c CB 0.154 42.664 42.510 -0.000 0.000 2.597 50 c HN 0.896 nan 8.230 nan 0.000 0.678 51 D N -0.060 120.333 120.400 -0.012 0.000 2.798 51 D HA 0.538 5.178 4.640 0.000 0.000 0.308 51 D C 0.835 177.117 176.300 -0.031 0.000 1.187 51 D CA -0.102 53.887 54.000 -0.020 0.000 1.033 51 D CB 0.685 41.478 40.800 -0.011 0.000 1.445 51 D HN 0.633 nan 8.370 nan 0.000 0.550 52 K N -1.140 119.243 120.400 -0.029 0.000 2.063 52 K HA -0.065 4.255 4.320 0.000 0.000 0.208 52 K C 2.493 179.076 176.600 -0.027 0.000 1.048 52 K CA 2.798 59.068 56.287 -0.029 0.000 0.928 52 K CB -2.177 30.309 32.500 -0.023 0.000 0.713 52 K HN 0.615 nan 8.250 nan 0.000 0.442 53 Y N 0.961 121.245 120.300 -0.026 0.000 2.153 53 Y HA 0.225 4.775 4.550 0.000 0.000 0.289 53 Y C 2.128 178.011 175.900 -0.028 0.000 1.127 53 Y CA 1.509 59.593 58.100 -0.026 0.000 1.131 53 Y CB -0.584 37.859 38.460 -0.028 0.000 0.995 53 Y HN 0.668 nan 8.280 nan 0.000 0.505 54 S N -0.792 114.890 115.700 -0.030 0.000 2.677 54 S HA 0.532 5.002 4.470 0.000 0.000 0.304 54 S C -1.227 173.360 174.600 -0.023 0.000 1.108 54 S CA -0.358 57.824 58.200 -0.029 0.000 0.944 54 S CB 2.266 65.444 63.200 -0.037 0.000 1.127 54 S HN 0.502 nan 8.310 nan 0.000 0.511 55 D N 0.515 120.905 120.400 -0.017 0.000 2.466 55 D HA 0.418 5.058 4.640 0.000 0.000 0.262 55 D C -0.163 176.144 176.300 0.012 0.000 1.177 55 D CA -0.171 53.825 54.000 -0.008 0.000 1.035 55 D CB 1.329 42.125 40.800 -0.006 0.000 1.105 55 D HN 0.645 nan 8.370 nan 0.000 0.551 56 T N 0.833 115.410 114.554 0.037 0.000 2.946 56 T HA 0.137 4.487 4.350 0.000 0.000 0.312 56 T C 0.430 175.146 174.700 0.027 0.000 1.066 56 T CA 0.358 62.491 62.100 0.054 0.000 1.138 56 T CB 0.039 68.961 68.868 0.089 0.000 1.014 56 T HN 0.165 nan 8.240 nan 0.000 0.544 57 I N 2.630 123.219 120.570 0.032 0.000 2.355 57 I HA 0.268 4.438 4.170 0.000 0.000 0.288 57 I C -0.186 175.891 176.117 -0.066 0.000 0.999 57 I CA -0.617 60.690 61.300 0.012 0.000 1.163 57 I CB 0.918 38.967 38.000 0.083 0.000 1.316 57 I HN 0.642 nan 8.210 nan 0.000 0.454 58 c N 4.943 123.475 118.600 -0.114 0.000 2.319 58 c HA 0.744 5.314 4.570 0.000 0.000 0.335 58 c C 0.912 174.820 174.090 -0.303 0.000 1.274 58 c CA -0.623 55.569 56.329 -0.229 0.000 1.806 58 c CB 0.437 42.867 42.510 -0.134 0.000 2.329 58 c HN 0.895 nan 8.230 nan 0.000 0.524 59 G N 0.564 109.004 108.800 -0.601 0.000 2.410 59 G HA2 0.489 4.450 3.960 0.000 0.000 0.330 59 G HA3 0.489 4.450 3.960 0.000 0.000 0.330 59 G C -0.843 173.980 174.900 -0.129 0.000 1.142 59 G CA -0.333 44.495 45.100 -0.453 0.000 0.902 59 G HN 0.889 nan 8.290 nan 0.000 0.491 60 H N -0.760 118.315 119.070 0.008 0.000 2.815 60 H HA 0.093 4.649 4.556 0.000 0.000 0.350 60 H C 0.336 175.800 175.328 0.226 0.000 1.080 60 H CA -0.500 55.601 56.048 0.089 0.000 1.433 60 H CB 0.786 30.585 29.762 0.061 0.000 1.432 60 H HN 0.343 nan 8.280 nan 0.000 0.592 61 c N 5.736 124.513 118.600 0.295 0.000 2.653 61 c HA 0.064 4.634 4.570 0.000 0.000 0.421 61 c C -1.374 172.794 174.090 0.130 0.000 1.334 61 c CA -1.100 55.344 56.329 0.192 0.000 1.885 61 c CB -0.471 42.102 42.510 0.106 0.000 2.645 61 c HN 0.641 nan 8.230 nan 0.000 0.601 62 P HA 0.088 nan 4.420 nan 0.000 0.273 62 P C -0.236 177.088 177.300 0.040 0.000 1.250 62 P CA -0.011 63.117 63.100 0.048 0.000 0.793 62 P CB 0.365 32.063 31.700 -0.003 0.000 1.011 63 S N 0.495 116.216 115.700 0.036 0.000 2.558 63 S HA -0.049 4.421 4.470 0.000 0.000 0.291 63 S C 0.444 175.064 174.600 0.033 0.000 1.306 63 S CA 0.555 58.775 58.200 0.032 0.000 1.056 63 S CB -0.916 62.298 63.200 0.024 0.000 0.836 63 S HN 0.563 nan 8.310 nan 0.000 0.504 64 D N 0.620 121.047 120.400 0.046 0.000 3.041 64 D HA -0.133 4.508 4.640 0.000 0.000 0.220 64 D C 0.189 176.548 176.300 0.097 0.000 1.157 64 D CA 1.624 55.660 54.000 0.060 0.000 0.876 64 D CB -1.996 38.826 40.800 0.037 0.000 1.107 64 D HN 0.816 nan 8.370 nan 0.000 0.422 65 T N -2.253 112.369 114.554 0.112 0.000 2.887 65 T HA 0.789 5.139 4.350 0.000 0.000 0.292 65 T C -0.402 174.436 174.700 0.230 0.000 1.087 65 T CA -0.982 61.197 62.100 0.131 0.000 1.009 65 T CB 2.943 71.811 68.868 -0.001 0.000 1.203 65 T HN 0.231 nan 8.240 nan 0.000 0.518 66 F N -1.501 118.474 119.950 0.042 0.000 2.713 66 F HA 0.802 5.329 4.527 0.000 0.000 0.311 66 F C -1.301 174.547 175.800 0.079 0.000 1.141 66 F CA -0.810 57.221 58.000 0.051 0.000 0.939 66 F CB 1.420 40.457 39.000 0.060 0.000 1.325 66 F HN 0.927 nan 8.300 nan 0.000 0.453 67 T N -1.473 113.162 114.554 0.136 0.000 2.991 67 T HA 0.451 4.801 4.350 0.000 0.000 0.303 67 T C -0.157 174.700 174.700 0.262 0.000 1.015 67 T CA 0.002 62.152 62.100 0.083 0.000 1.007 67 T CB 1.196 70.042 68.868 -0.037 0.000 1.034 67 T HN 1.240 nan 8.240 nan 0.000 0.446 68 S N 2.380 118.277 115.700 0.328 0.000 2.540 68 S HA 0.375 4.846 4.470 0.000 0.000 0.218 68 S C 0.694 175.377 174.600 0.139 0.000 0.977 68 S CA -0.426 57.922 58.200 0.246 0.000 0.918 68 S CB -0.762 62.611 63.200 0.288 0.000 0.806 68 S HN 0.977 nan 8.310 nan 0.000 0.496 69 I N -3.135 117.503 120.570 0.112 0.000 3.174 69 I HA 0.643 4.813 4.170 0.000 0.000 0.313 69 I C -1.319 174.836 176.117 0.064 0.000 1.155 69 I CA -1.839 59.534 61.300 0.122 0.000 0.977 69 I CB 0.934 39.017 38.000 0.138 0.000 1.248 69 I HN -0.172 nan 8.210 nan 0.000 0.453 70 Y N 3.142 123.472 120.300 0.050 0.000 2.544 70 Y HA 0.241 4.791 4.550 0.000 0.000 0.330 70 Y C 0.348 176.261 175.900 0.022 0.000 1.136 70 Y CA 0.548 58.672 58.100 0.039 0.000 1.417 70 Y CB 0.175 38.660 38.460 0.043 0.000 1.229 70 Y HN 0.762 nan 8.280 nan 0.000 0.532 71 N N 0.484 119.228 118.700 0.073 0.000 2.831 71 N HA 0.538 5.278 4.740 0.000 0.000 0.276 71 N C -0.485 174.985 175.510 -0.067 0.000 1.416 71 N CA -1.097 51.953 53.050 0.001 0.000 0.799 71 N CB 1.508 39.981 38.487 -0.024 0.000 1.554 71 N HN 0.376 nan 8.380 nan 0.000 0.541 72 R N -0.446 119.963 120.500 -0.151 0.000 2.565 72 R HA 0.307 4.647 4.340 0.000 0.000 0.347 72 R C -0.523 175.637 176.300 -0.233 0.000 1.010 72 R CA -0.332 55.622 56.100 -0.243 0.000 1.126 72 R CB 0.434 30.492 30.300 -0.404 0.000 1.331 72 R HN 0.628 nan 8.270 nan 0.000 0.552 73 S N 2.816 118.389 115.700 -0.212 0.000 2.552 73 S HA 0.029 4.500 4.470 0.000 0.000 0.289 73 S C -1.490 172.908 174.600 -0.336 0.000 1.304 73 S CA -0.740 57.257 58.200 -0.340 0.000 1.063 73 S CB 0.876 63.863 63.200 -0.354 0.000 0.848 73 S HN 0.166 nan 8.310 nan 0.000 0.499 74 P HA 0.076 nan 4.420 nan 0.000 0.231 74 P C -0.335 176.839 177.300 -0.210 0.000 1.168 74 P CA 0.815 63.660 63.100 -0.424 0.000 0.779 74 P CB -0.016 31.244 31.700 -0.734 0.000 0.844 75 W N -2.224 118.938 121.300 -0.231 0.000 3.074 75 W HA 0.531 5.191 4.660 0.000 0.000 0.332 75 W C -1.234 174.943 176.519 -0.569 0.000 1.253 75 W CA -1.051 55.964 57.345 -0.549 0.000 1.180 75 W CB -0.232 28.992 29.460 -0.394 0.000 1.445 75 W HN -0.354 nan 8.180 nan 0.000 0.573 76 c N 2.285 120.677 118.600 -0.346 0.000 2.500 76 c HA 0.386 4.956 4.570 0.000 0.000 0.367 76 c C 0.460 174.316 174.090 -0.390 0.000 1.283 76 c CA -0.266 55.813 56.329 -0.418 0.000 2.456 76 c CB -0.210 42.149 42.510 -0.252 0.000 2.457 76 c HN 0.594 nan 8.230 nan 0.000 0.632 77 H N 0.664 119.534 119.070 -0.334 0.000 2.548 77 H HA 0.226 4.783 4.556 0.000 0.000 0.331 77 H C 0.168 175.367 175.328 -0.215 0.000 1.093 77 H CA -0.025 55.813 56.048 -0.349 0.000 1.367 77 H CB 0.651 30.015 29.762 -0.664 0.000 1.455 77 H HN 0.605 nan 8.280 nan 0.000 0.519 78 S N 1.573 117.315 115.700 0.070 0.000 2.549 78 S HA 0.047 4.517 4.470 0.000 0.000 0.283 78 S C 0.559 175.325 174.600 0.278 0.000 1.320 78 S CA -0.533 57.736 58.200 0.116 0.000 1.058 78 S CB 0.305 63.538 63.200 0.054 0.000 0.882 78 S HN 0.524 nan 8.310 nan 0.000 0.498 79 c N 3.571 122.334 118.600 0.272 0.000 2.601 79 c HA 0.322 4.892 4.570 0.000 0.000 0.409 79 c C 1.338 175.507 174.090 0.131 0.000 1.293 79 c CA -0.784 55.695 56.329 0.249 0.000 2.101 79 c CB -0.409 42.188 42.510 0.144 0.000 2.639 79 c HN 0.950 nan 8.230 nan 0.000 0.592 80 R N 2.781 123.336 120.500 0.091 0.000 2.694 80 R HA 0.444 4.784 4.340 0.000 0.000 0.268 80 R C 0.505 176.822 176.300 0.028 0.000 1.061 80 R CA 0.044 56.175 56.100 0.052 0.000 1.133 80 R CB 0.166 30.486 30.300 0.032 0.000 1.020 80 R HN 0.796 nan 8.270 nan 0.000 0.475 81 G N 1.976 110.788 108.800 0.020 0.000 2.712 81 G HA2 0.214 4.174 3.960 0.000 0.000 0.258 81 G HA3 0.214 4.174 3.960 0.000 0.000 0.258 81 G C -2.044 172.857 174.900 0.003 0.000 1.241 81 G CA -1.268 43.839 45.100 0.011 0.000 0.923 81 G HN 0.502 nan 8.290 nan 0.000 0.548 82 P HA 0.071 nan 4.420 nan 0.000 0.266 82 P C 0.718 178.015 177.300 -0.004 0.000 1.186 82 P CA -0.412 62.685 63.100 -0.005 0.000 0.767 82 P CB 0.538 32.236 31.700 -0.004 0.000 0.820 83 c N 1.616 120.211 118.600 -0.007 0.000 2.473 83 c HA 0.289 4.860 4.570 0.000 0.000 0.279 83 c C 1.411 175.499 174.090 -0.003 0.000 1.250 83 c CA 1.538 57.864 56.329 -0.004 0.000 1.713 83 c CB -1.802 40.706 42.510 -0.005 0.000 2.066 83 c HN 0.904 nan 8.230 nan 0.000 0.474 84 G N -1.387 107.410 108.800 -0.004 0.000 2.384 84 G HA2 -0.030 3.930 3.960 0.000 0.000 0.668 84 G HA3 -0.030 3.930 3.960 0.000 0.000 0.668 84 G C 0.242 175.139 174.900 -0.005 0.000 1.280 84 G CA 0.008 45.105 45.100 -0.005 0.000 0.992 84 G HN 0.111 nan 8.290 nan 0.000 0.512 85 T N 0.897 115.448 114.554 -0.006 0.000 2.777 85 T HA -0.103 4.248 4.350 0.000 0.000 0.266 85 T C 1.958 176.654 174.700 -0.006 0.000 1.040 85 T CA 1.923 64.019 62.100 -0.006 0.000 1.141 85 T CB -0.305 68.559 68.868 -0.007 0.000 0.868 85 T HN 0.912 nan 8.240 nan 0.000 0.444 86 N N 1.101 119.795 118.700 -0.009 0.000 2.362 86 N HA 0.123 4.863 4.740 0.000 0.000 0.204 86 N C 0.184 175.689 175.510 -0.008 0.000 1.166 86 N CA 0.036 53.079 53.050 -0.012 0.000 0.831 86 N CB 0.066 38.541 38.487 -0.021 0.000 1.008 86 N HN 0.120 nan 8.380 nan 0.000 0.472 87 R N -0.814 119.686 120.500 0.000 0.000 2.837 87 R HA 0.611 4.951 4.340 0.000 0.000 0.271 87 R C -1.308 175.000 176.300 0.014 0.000 0.993 87 R CA -0.876 55.232 56.100 0.013 0.000 0.931 87 R CB 2.000 32.308 30.300 0.013 0.000 1.206 87 R HN -0.084 nan 8.270 nan 0.000 0.474 88 V N 1.149 121.080 119.914 0.027 0.000 2.555 88 V HA 0.379 4.499 4.120 0.000 0.000 0.302 88 V C -0.183 175.905 176.094 -0.011 0.000 1.038 88 V CA -0.776 61.530 62.300 0.011 0.000 0.887 88 V CB 1.748 33.585 31.823 0.022 0.000 0.991 88 V HN 0.692 nan 8.190 nan 0.000 0.434 89 E N 2.806 122.987 120.200 -0.031 0.000 1.861 89 E HA 0.145 4.495 4.350 0.000 0.000 0.263 89 E C 0.975 177.520 176.600 -0.092 0.000 1.137 89 E CA -0.234 56.131 56.400 -0.058 0.000 0.944 89 E CB 1.083 30.756 29.700 -0.045 0.000 1.092 89 E HN 0.740 nan 8.360 nan 0.000 0.420 90 V N 1.295 121.113 119.914 -0.161 0.000 2.548 90 V HA 0.003 4.123 4.120 0.000 0.000 0.249 90 V C 0.710 176.698 176.094 -0.177 0.000 1.055 90 V CA 0.954 63.127 62.300 -0.211 0.000 1.065 90 V CB -0.012 31.554 31.823 -0.428 0.000 0.681 90 V HN 0.366 nan 8.190 nan 0.000 0.462 91 T N 3.518 117.969 114.554 -0.173 0.000 2.847 91 T HA 0.539 4.889 4.350 0.000 0.000 0.291 91 T C -2.822 171.810 174.700 -0.114 0.000 0.998 91 T CA -0.952 61.066 62.100 -0.136 0.000 0.967 91 T CB 2.186 70.964 68.868 -0.151 0.000 0.954 91 T HN 0.310 nan 8.240 nan 0.000 0.441 92 P HA 0.248 nan 4.420 nan 0.000 0.276 92 P C -0.142 177.108 177.300 -0.085 0.000 1.252 92 P CA -0.701 62.356 63.100 -0.072 0.000 0.802 92 P CB 0.650 32.319 31.700 -0.051 0.000 1.035 93 c N 2.623 121.185 118.600 -0.064 0.000 2.442 93 c HA 0.524 5.094 4.570 0.000 0.000 0.362 93 c C 0.592 174.668 174.090 -0.024 0.000 1.242 93 c CA 0.474 56.769 56.329 -0.057 0.000 1.741 93 c CB -2.021 40.480 42.510 -0.016 0.000 2.378 93 c HN 0.754 nan 8.230 nan 0.000 0.549 94 T N 3.564 118.103 114.554 -0.024 0.000 2.887 94 T HA 0.575 4.925 4.350 0.000 0.000 0.292 94 T C -2.153 172.583 174.700 0.060 0.000 1.087 94 T CA -1.391 60.713 62.100 0.006 0.000 1.009 94 T CB 1.730 70.589 68.868 -0.016 0.000 1.203 94 T HN 0.236 nan 8.240 nan 0.000 0.518 95 P HA -0.045 nan 4.420 nan 0.000 0.220 95 P C 1.304 178.685 177.300 0.135 0.000 1.144 95 P CA 1.487 64.638 63.100 0.084 0.000 0.800 95 P CB -0.080 31.623 31.700 0.005 0.000 0.772 96 T N -6.539 108.071 114.554 0.092 0.000 3.023 96 T HA 0.134 4.484 4.350 0.000 0.000 0.253 96 T C 0.480 175.232 174.700 0.086 0.000 1.038 96 T CA 0.047 62.212 62.100 0.108 0.000 0.962 96 T CB -0.588 68.303 68.868 0.038 0.000 1.018 96 T HN 0.102 nan 8.240 nan 0.000 0.521 97 T N 0.382 114.925 114.554 -0.018 0.000 2.881 97 T HA 0.566 4.917 4.350 0.000 0.000 0.290 97 T C -0.798 173.573 174.700 -0.549 0.000 1.000 97 T CA -0.928 61.031 62.100 -0.235 0.000 0.978 97 T CB 1.848 70.625 68.868 -0.151 0.000 0.997 97 T HN 0.051 nan 8.240 nan 0.000 0.443 98 N N 1.590 119.646 118.700 -1.073 0.000 2.467 98 N HA 0.182 4.923 4.740 0.000 0.000 0.262 98 N C 0.039 175.295 175.510 -0.423 0.000 1.234 98 N CA -0.805 51.594 53.050 -1.084 0.000 0.952 98 N CB 0.996 38.806 38.487 -1.128 0.000 1.158 98 N HN 0.753 nan 8.380 nan 0.000 0.463 99 R N 2.423 122.778 120.500 -0.242 0.000 2.491 99 R HA 0.202 4.542 4.340 0.000 0.000 0.283 99 R C -0.563 175.663 176.300 -0.123 0.000 1.072 99 R CA -0.122 55.895 56.100 -0.139 0.000 1.048 99 R CB 0.221 30.477 30.300 -0.073 0.000 0.983 99 R HN 0.463 nan 8.270 nan 0.000 0.450 100 I N 4.840 125.338 120.570 -0.119 0.000 2.436 100 I HA 0.237 4.408 4.170 0.000 0.000 0.289 100 I C -0.456 175.610 176.117 -0.085 0.000 1.010 100 I CA -0.764 60.477 61.300 -0.099 0.000 1.098 100 I CB 1.539 39.456 38.000 -0.138 0.000 1.266 100 I HN 0.690 nan 8.210 nan 0.000 0.434 101 c N 5.877 124.479 118.600 0.005 0.000 2.303 101 c HA 0.529 5.100 4.570 0.000 0.000 0.326 101 c C 0.396 174.607 174.090 0.202 0.000 1.285 101 c CA -0.506 55.850 56.329 0.045 0.000 1.675 101 c CB 0.131 42.660 42.510 0.032 0.000 2.289 101 c HN 0.715 nan 8.230 nan 0.000 0.512 102 H N -0.273 118.786 119.070 -0.017 0.000 2.710 102 H HA 0.422 4.978 4.556 0.000 0.000 0.361 102 H C -0.286 175.033 175.328 -0.014 0.000 1.175 102 H CA -0.863 55.178 56.048 -0.012 0.000 1.206 102 H CB 1.482 31.240 29.762 -0.007 0.000 1.750 102 H HN 0.587 nan 8.280 nan 0.000 0.553 103 c N 1.929 120.572 118.600 0.071 0.000 2.656 103 c HA 0.022 4.592 4.570 0.000 0.000 0.391 103 c C 0.534 174.647 174.090 0.038 0.000 1.300 103 c CA -0.538 55.801 56.329 0.016 0.000 2.302 103 c CB -0.323 42.166 42.510 -0.035 0.000 2.655 103 c HN 0.787 nan 8.230 nan 0.000 0.656 104 D N 0.576 120.986 120.400 0.017 0.000 2.384 104 D HA 0.114 4.754 4.640 0.000 0.000 0.244 104 D C 1.039 177.354 176.300 0.025 0.000 1.251 104 D CA -0.091 53.922 54.000 0.022 0.000 0.961 104 D CB 0.203 41.009 40.800 0.010 0.000 1.116 104 D HN 0.584 nan 8.370 nan 0.000 0.484 105 S N -0.826 114.891 115.700 0.027 0.000 2.537 105 S HA -0.148 4.322 4.470 0.000 0.000 0.240 105 S C 0.942 175.561 174.600 0.032 0.000 0.981 105 S CA 0.267 58.486 58.200 0.032 0.000 0.948 105 S CB -0.527 62.690 63.200 0.028 0.000 0.759 105 S HN 0.482 nan 8.310 nan 0.000 0.531 106 N N 0.845 119.559 118.700 0.023 0.000 2.280 106 N HA 0.234 4.974 4.740 0.000 0.000 0.192 106 N C -0.397 175.126 175.510 0.023 0.000 1.109 106 N CA 0.168 53.231 53.050 0.023 0.000 0.855 106 N CB 0.650 39.142 38.487 0.009 0.000 0.974 106 N HN 0.373 nan 8.380 nan 0.000 0.482 107 S N -0.367 115.340 115.700 0.012 0.000 2.667 107 S HA 0.587 5.057 4.470 0.000 0.000 0.292 107 S C -0.987 173.627 174.600 0.023 0.000 1.126 107 S CA -0.747 57.430 58.200 -0.039 0.000 0.881 107 S CB 1.652 64.787 63.200 -0.109 0.000 1.132 107 S HN 0.275 nan 8.310 nan 0.000 0.492 108 Y N -1.903 118.382 120.300 -0.025 0.000 2.576 108 Y HA 0.789 5.339 4.550 -0.000 0.000 0.346 108 Y C -0.428 175.447 175.900 -0.043 0.000 1.018 108 Y CA -1.432 56.645 58.100 -0.037 0.000 1.050 108 Y CB 0.313 38.753 38.460 -0.033 0.000 1.280 108 Y HN 0.716 nan 8.280 nan 0.000 0.474 109 c N 3.826 122.476 118.600 0.083 0.000 2.435 109 c HA 0.397 4.968 4.570 0.000 0.000 0.375 109 c C 1.148 175.290 174.090 0.086 0.000 1.281 109 c CA -0.322 56.004 56.329 -0.005 0.000 1.963 109 c CB -0.886 41.603 42.510 -0.036 0.000 2.490 109 c HN 1.062 nan 8.230 nan 0.000 0.557 110 L N 3.784 125.002 121.223 -0.009 0.000 2.463 110 L HA 0.326 4.666 4.340 0.000 0.000 0.219 110 L C -0.094 176.793 176.870 0.029 0.000 1.088 110 L CA 0.370 55.238 54.840 0.047 0.000 0.849 110 L CB 0.143 42.199 42.059 -0.006 0.000 1.012 110 L HN 0.564 nan 8.230 nan 0.000 0.468 111 L N 0.215 121.440 121.223 0.003 0.000 2.541 111 L HA 0.370 4.710 4.340 0.000 0.000 0.266 111 L C -0.932 175.936 176.870 -0.005 0.000 0.966 111 L CA -0.319 54.523 54.840 0.002 0.000 0.871 111 L CB 1.240 43.298 42.059 -0.001 0.000 1.232 111 L HN -0.155 nan 8.230 nan 0.000 0.408 112 K N 3.041 123.439 120.400 -0.002 0.000 2.098 112 K HA 0.863 5.184 4.320 0.000 0.000 0.258 112 K C -0.341 176.261 176.600 0.005 0.000 0.973 112 K CA -0.525 55.759 56.287 -0.006 0.000 0.898 112 K CB 1.823 34.316 32.500 -0.011 0.000 1.057 112 K HN 0.742 nan 8.250 nan 0.000 0.447 113 A N 0.650 123.477 122.820 0.011 0.000 2.264 113 A HA 0.168 4.488 4.320 0.000 0.000 0.304 113 A C 1.191 178.786 177.584 0.019 0.000 1.100 113 A CA -0.175 51.872 52.037 0.016 0.000 0.839 113 A CB 0.623 19.635 19.000 0.021 0.000 1.121 113 A HN 0.835 nan 8.150 nan 0.000 0.496 114 S N 0.043 115.754 115.700 0.019 0.000 2.419 114 S HA -0.177 4.293 4.470 0.000 0.000 0.235 114 S C 0.866 175.481 174.600 0.025 0.000 1.019 114 S CA 1.620 59.832 58.200 0.020 0.000 0.982 114 S CB -0.430 62.781 63.200 0.018 0.000 0.789 114 S HN 0.814 nan 8.310 nan 0.000 0.490 115 D N 0.047 120.463 120.400 0.028 0.000 2.328 115 D HA 0.264 4.904 4.640 0.000 0.000 0.221 115 D C 1.401 177.727 176.300 0.044 0.000 1.072 115 D CA 0.598 54.614 54.000 0.028 0.000 0.850 115 D CB -0.455 40.354 40.800 0.015 0.000 0.922 115 D HN 0.621 nan 8.370 nan 0.000 0.516 116 G N 0.485 109.317 108.800 0.054 0.000 2.194 116 G HA2 -0.307 3.653 3.960 0.000 0.000 0.236 116 G HA3 -0.307 3.653 3.960 0.000 0.000 0.236 116 G C 0.151 175.128 174.900 0.129 0.000 0.987 116 G CA -0.066 45.090 45.100 0.093 0.000 0.635 116 G HN 0.585 nan 8.290 nan 0.000 0.520 117 N N 0.247 119.003 118.700 0.094 0.000 2.468 117 N HA 0.359 5.099 4.740 0.000 0.000 0.265 117 N C 0.448 175.992 175.510 0.056 0.000 1.199 117 N CA 0.474 53.584 53.050 0.099 0.000 0.928 117 N CB 0.457 38.973 38.487 0.049 0.000 1.059 117 N HN 0.471 nan 8.380 nan 0.000 0.467 118 c N 4.430 123.065 118.600 0.058 0.000 2.415 118 c HA 0.342 4.912 4.570 0.000 0.000 0.369 118 c C 1.612 175.704 174.090 0.004 0.000 1.279 118 c CA -0.639 55.689 56.329 -0.001 0.000 1.886 118 c CB -0.626 41.860 42.510 -0.040 0.000 2.468 118 c HN 0.683 nan 8.230 nan 0.000 0.553 119 V N 4.449 124.359 119.914 -0.006 0.000 2.500 119 V HA 0.110 4.230 4.120 0.000 0.000 0.243 119 V C 1.191 177.273 176.094 -0.020 0.000 1.039 119 V CA 1.456 63.752 62.300 -0.007 0.000 1.053 119 V CB -0.253 31.567 31.823 -0.005 0.000 0.695 119 V HN 0.930 nan 8.190 nan 0.000 0.463 120 T N 0.562 115.097 114.554 -0.031 0.000 2.864 120 T HA 0.422 4.772 4.350 0.000 0.000 0.299 120 T C -0.589 174.057 174.700 -0.090 0.000 1.011 120 T CA -0.306 61.763 62.100 -0.051 0.000 0.975 120 T CB 1.081 69.924 68.868 -0.041 0.000 0.962 120 T HN 0.232 nan 8.240 nan 0.000 0.448 121 c N 2.926 121.460 118.600 -0.111 0.000 2.370 121 c HA 0.947 5.517 4.570 0.000 0.000 0.354 121 c C 0.740 174.676 174.090 -0.257 0.000 1.218 121 c CA -0.605 55.615 56.329 -0.182 0.000 2.154 121 c CB 0.180 42.613 42.510 -0.129 0.000 2.391 121 c HN 1.027 nan 8.230 nan 0.000 0.540 122 A N 3.999 126.533 122.820 -0.476 0.000 2.393 122 A HA 0.861 5.181 4.320 0.000 0.000 0.306 122 A C -2.832 174.451 177.584 -0.502 0.000 1.050 122 A CA -1.299 50.431 52.037 -0.511 0.000 0.724 122 A CB 1.070 19.672 19.000 -0.664 0.000 1.248 122 A HN 0.673 nan 8.150 nan 0.000 0.424 123 P HA 0.138 nan 4.420 nan 0.000 0.271 123 P C -0.631 176.686 177.300 0.028 0.000 1.216 123 P CA 0.062 63.108 63.100 -0.090 0.000 0.776 123 P CB 0.573 32.248 31.700 -0.041 0.000 0.881 124 K N 1.272 121.739 120.400 0.111 0.000 2.355 124 K HA 0.158 4.478 4.320 0.000 0.000 0.270 124 K C 0.433 177.104 176.600 0.118 0.000 1.003 124 K CA 0.023 56.438 56.287 0.212 0.000 0.957 124 K CB -0.024 32.565 32.500 0.148 0.000 0.939 124 K HN 0.418 nan 8.250 nan 0.000 0.482 125 T N 3.122 117.738 114.554 0.105 0.000 2.928 125 T HA -0.024 4.326 4.350 0.000 0.000 0.305 125 T C 0.247 174.960 174.700 0.023 0.000 1.035 125 T CA 0.199 62.325 62.100 0.044 0.000 1.145 125 T CB 0.386 69.260 68.868 0.010 0.000 0.963 125 T HN 0.340 nan 8.240 nan 0.000 0.545 126 K N 2.337 122.745 120.400 0.012 0.000 2.201 126 K HA 0.297 4.617 4.320 0.000 0.000 0.278 126 K C -0.445 176.152 176.600 -0.004 0.000 1.027 126 K CA -0.730 55.564 56.287 0.011 0.000 0.909 126 K CB 0.506 33.014 32.500 0.014 0.000 1.062 126 K HN 0.664 nan 8.250 nan 0.000 0.465 127 c N 3.434 122.039 118.600 0.010 0.000 2.637 127 c HA 0.278 4.848 4.570 0.000 0.000 0.418 127 c C 1.294 175.413 174.090 0.050 0.000 1.319 127 c CA -0.745 55.592 56.329 0.013 0.000 1.949 127 c CB -0.027 42.527 42.510 0.074 0.000 2.639 127 c HN 0.925 nan 8.230 nan 0.000 0.594 128 G N 2.467 111.295 108.800 0.047 0.000 2.653 128 G HA2 0.294 4.254 3.960 0.000 0.000 0.265 128 G HA3 0.294 4.254 3.960 0.000 0.000 0.265 128 G C -0.077 174.947 174.900 0.208 0.000 1.237 128 G CA -0.583 44.586 45.100 0.116 0.000 0.946 128 G HN 0.735 nan 8.290 nan 0.000 0.522 129 R N -0.350 120.240 120.500 0.149 0.000 2.522 129 R HA 0.287 4.627 4.340 0.000 0.000 0.284 129 R C 1.237 177.597 176.300 0.100 0.000 1.032 129 R CA 0.965 57.126 56.100 0.102 0.000 1.049 129 R CB 0.320 30.656 30.300 0.060 0.000 0.956 129 R HN 1.315 nan 8.270 nan 0.000 0.422 130 G N 1.626 110.434 108.800 0.014 0.000 2.175 130 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 130 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 130 G C -0.455 174.271 174.900 -0.291 0.000 0.982 130 G CA -0.022 44.997 45.100 -0.135 0.000 0.641 130 G HN 0.558 nan 8.290 nan 0.000 0.527 131 Y N -0.139 120.162 120.300 0.002 0.000 2.598 131 Y HA 0.671 5.221 4.550 0.000 0.000 0.340 131 Y C 0.796 176.697 175.900 0.002 0.000 1.038 131 Y CA -0.049 58.051 58.100 0.001 0.000 1.100 131 Y CB 2.291 40.751 38.460 0.001 0.000 1.281 131 Y HN 0.454 nan 8.280 nan 0.000 0.488 132 G N 0.735 109.643 108.800 0.178 0.000 2.684 132 G HA2 0.406 4.366 3.960 0.000 0.000 0.290 132 G HA3 0.406 4.366 3.960 0.000 0.000 0.290 132 G C -1.949 173.001 174.900 0.083 0.000 1.425 132 G CA -1.247 43.911 45.100 0.097 0.000 0.822 132 G HN 0.462 nan 8.290 nan 0.000 0.482 133 K N 0.221 120.653 120.400 0.052 0.000 2.447 133 K HA 0.175 4.495 4.320 0.000 0.000 0.281 133 K C 1.037 177.657 176.600 0.032 0.000 1.031 133 K CA 0.030 56.339 56.287 0.037 0.000 1.019 133 K CB 0.729 33.245 32.500 0.027 0.000 0.918 133 K HN 0.507 nan 8.250 nan 0.000 0.476 134 K N 2.277 122.694 120.400 0.028 0.000 2.335 134 K HA 0.134 4.454 4.320 0.000 0.000 0.195 134 K C 0.352 176.959 176.600 0.011 0.000 1.058 134 K CA 0.621 56.921 56.287 0.022 0.000 0.988 134 K CB 0.504 33.019 32.500 0.025 0.000 0.880 134 K HN 0.842 nan 8.250 nan 0.000 0.513 135 G N 0.048 108.852 108.800 0.006 0.000 2.367 135 G HA2 0.095 4.055 3.960 0.000 0.000 0.272 135 G HA3 0.095 4.055 3.960 0.000 0.000 0.272 135 G C -1.801 173.092 174.900 -0.011 0.000 1.271 135 G CA -0.812 44.288 45.100 -0.001 0.000 0.893 135 G HN 0.120 nan 8.290 nan 0.000 0.485 136 E N 0.226 120.414 120.200 -0.020 0.000 2.343 136 E HA 0.454 4.804 4.350 0.000 0.000 0.270 136 E C -1.099 175.469 176.600 -0.052 0.000 0.895 136 E CA -0.840 55.537 56.400 -0.038 0.000 0.767 136 E CB 2.350 32.031 29.700 -0.031 0.000 1.248 136 E HN 0.662 nan 8.360 nan 0.000 0.440 137 D N 0.353 120.702 120.400 -0.084 0.000 2.423 137 D HA -0.036 4.604 4.640 0.000 0.000 0.255 137 D C 0.721 176.968 176.300 -0.088 0.000 1.174 137 D CA -0.328 53.620 54.000 -0.087 0.000 1.008 137 D CB 0.728 41.463 40.800 -0.108 0.000 1.101 137 D HN 0.542 nan 8.370 nan 0.000 0.516 138 E N -0.579 119.578 120.200 -0.073 0.000 2.331 138 E HA -0.209 4.141 4.350 0.000 0.000 0.199 138 E C 1.696 178.252 176.600 -0.073 0.000 1.008 138 E CA 0.779 57.143 56.400 -0.059 0.000 0.843 138 E CB -0.128 29.545 29.700 -0.044 0.000 0.761 138 E HN 0.565 nan 8.360 nan 0.000 0.507 139 M N -1.596 117.931 119.600 -0.122 0.000 2.541 139 M HA 0.095 4.576 4.480 0.000 0.000 0.252 139 M C 1.053 177.250 176.300 -0.172 0.000 1.125 139 M CA 1.251 56.460 55.300 -0.152 0.000 1.091 139 M CB 0.699 33.150 32.600 -0.249 0.000 1.420 139 M HN 0.238 nan 8.290 nan 0.000 0.486 140 G N 1.236 109.939 108.800 -0.161 0.000 2.176 140 G HA2 -0.251 3.709 3.960 0.000 0.000 0.232 140 G HA3 -0.251 3.709 3.960 0.000 0.000 0.232 140 G C -0.205 174.611 174.900 -0.142 0.000 0.986 140 G CA 0.225 45.273 45.100 -0.086 0.000 0.643 140 G HN 0.519 nan 8.290 nan 0.000 0.522 141 N N 0.656 119.137 118.700 -0.365 0.000 2.493 141 N HA 0.555 5.295 4.740 0.000 0.000 0.275 141 N C 0.566 175.998 175.510 -0.129 0.000 1.186 141 N CA 0.430 53.286 53.050 -0.323 0.000 0.978 141 N CB 0.646 38.803 38.487 -0.550 0.000 1.184 141 N HN 0.103 nan 8.380 nan 0.000 0.487 142 T N 2.166 116.687 114.554 -0.053 0.000 2.916 142 T HA 0.271 4.621 4.350 0.000 0.000 0.303 142 T C 0.367 175.041 174.700 -0.043 0.000 1.025 142 T CA 0.169 62.253 62.100 -0.028 0.000 1.142 142 T CB -0.049 68.820 68.868 0.002 0.000 0.947 142 T HN 0.286 nan 8.240 nan 0.000 0.544 143 I N 2.800 123.352 120.570 -0.030 0.000 2.330 143 I HA 0.277 4.448 4.170 0.000 0.000 0.289 143 I C -0.083 176.031 176.117 -0.005 0.000 1.001 143 I CA -0.610 60.673 61.300 -0.027 0.000 1.193 143 I CB 0.903 38.889 38.000 -0.023 0.000 1.345 143 I HN 0.606 nan 8.210 nan 0.000 0.461 144 c N 6.080 124.674 118.600 -0.010 0.000 2.365 144 c HA 0.543 5.113 4.570 0.000 0.000 0.351 144 c C 0.225 174.374 174.090 0.099 0.000 1.240 144 c CA -0.724 55.623 56.329 0.030 0.000 2.062 144 c CB 0.707 43.195 42.510 -0.036 0.000 2.387 144 c HN 0.744 nan 8.230 nan 0.000 0.537 145 K N 1.749 122.253 120.400 0.172 0.000 2.340 145 K HA 0.586 4.906 4.320 0.000 0.000 0.244 145 K C -0.998 175.758 176.600 0.261 0.000 0.973 145 K CA -0.734 55.668 56.287 0.192 0.000 0.828 145 K CB 1.578 34.131 32.500 0.087 0.000 1.226 145 K HN 0.551 nan 8.250 nan 0.000 0.437 146 K N 1.314 121.787 120.400 0.122 0.000 2.298 146 K HA 0.172 4.492 4.320 0.000 0.000 0.280 146 K C -0.937 175.574 176.600 -0.147 0.000 1.032 146 K CA -0.616 55.521 56.287 -0.250 0.000 0.958 146 K CB 0.695 33.007 32.500 -0.313 0.000 0.978 146 K HN 0.632 nan 8.250 nan 0.000 0.472 147 C N 3.175 122.361 119.300 -0.190 0.000 2.452 147 C HA 0.470 4.930 4.460 0.000 0.000 0.379 147 C C 1.083 176.011 174.990 -0.104 0.000 1.275 147 C CA -0.682 58.276 59.018 -0.100 0.000 2.056 147 C CB 0.179 27.872 27.740 -0.078 0.000 2.506 147 C HN 0.978 nan 8.230 nan 0.000 0.560 148 R N 0.000 120.461 120.500 -0.064 0.000 2.786 148 R HA 0.000 4.340 4.340 0.000 0.000 0.208 148 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 148 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 148 R HN 0.000 nan 8.270 nan 0.000 0.535