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 1xn1_1_E DATA FIRST_RESID 9 DATA SEQUENCE NKTSFKIAFI QARWHADIVD EARKSFVAEL AAKTGGSVEV EIFDVPGAYE DATA SEQUENCE IPLHAKTLAR TGRYAAIVGA AFVIDGGIYR HDFVATAVIN GMMQVQLETE DATA SEQUENCE VPVLSVVLTP HHSKEHHDFF HAHFKVKGVE AAHAALQIVS ERSRI 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.507 175.510 -0.006 0.000 1.280 9 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 9 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 10 K N 0.442 120.837 120.400 -0.008 0.000 2.397 10 K HA 0.764 5.084 4.320 -0.000 0.000 0.253 10 K C -0.678 175.919 176.600 -0.005 0.000 0.932 10 K CA -0.280 55.999 56.287 -0.013 0.000 0.795 10 K CB 1.879 34.361 32.500 -0.030 0.000 1.159 10 K HN 0.245 nan 8.250 nan 0.000 0.424 11 T N 1.442 116.001 114.554 0.008 0.000 2.925 11 T HA 0.734 5.084 4.350 -0.000 0.000 0.285 11 T C -0.947 173.751 174.700 -0.003 0.000 1.021 11 T CA -0.362 61.760 62.100 0.037 0.000 1.042 11 T CB 0.572 69.497 68.868 0.094 0.000 1.037 11 T HN 0.697 nan 8.240 nan 0.000 0.481 12 S N 2.396 118.102 115.700 0.011 0.000 2.632 12 S HA 0.952 5.422 4.470 -0.000 0.000 0.289 12 S C -1.178 173.449 174.600 0.045 0.000 1.115 12 S CA -0.806 57.321 58.200 -0.123 0.000 0.889 12 S CB 1.607 64.744 63.200 -0.106 0.000 1.116 12 S HN 0.851 nan 8.310 nan 0.000 0.486 13 F N -1.954 118.013 119.950 0.027 0.000 2.817 13 F HA 0.764 5.291 4.527 -0.000 0.000 0.317 13 F C -1.566 174.277 175.800 0.072 0.000 1.168 13 F CA -1.258 56.766 58.000 0.039 0.000 0.911 13 F CB 0.831 39.859 39.000 0.047 0.000 1.337 13 F HN 0.602 nan 8.300 nan 0.000 0.464 14 K N 1.546 122.193 120.400 0.411 0.000 2.292 14 K HA 0.726 5.046 4.320 -0.000 0.000 0.257 14 K C -1.346 175.596 176.600 0.570 0.000 0.940 14 K CA -0.462 56.048 56.287 0.373 0.000 0.811 14 K CB 2.201 34.817 32.500 0.194 0.000 1.120 14 K HN 0.590 nan 8.250 nan 0.000 0.428 15 I N 2.181 123.091 120.570 0.567 0.000 2.404 15 I HA 0.385 4.555 4.170 -0.000 0.000 0.293 15 I C -0.338 176.039 176.117 0.432 0.000 0.992 15 I CA -0.925 60.694 61.300 0.533 0.000 1.149 15 I CB 1.963 40.303 38.000 0.567 0.000 1.315 15 I HN 0.607 nan 8.210 nan 0.000 0.446 16 A N 6.620 129.512 122.820 0.119 0.000 2.253 16 A HA 0.475 4.795 4.320 -0.000 0.000 0.316 16 A C -0.973 176.662 177.584 0.085 0.000 1.327 16 A CA -0.258 51.708 52.037 -0.118 0.000 0.917 16 A CB 0.083 18.477 19.000 -1.011 0.000 1.162 16 A HN 0.585 nan 8.150 nan 0.000 0.535 17 F N 4.264 124.286 119.950 0.121 0.000 2.371 17 F HA 0.547 5.074 4.527 -0.000 0.000 0.363 17 F C -0.205 175.668 175.800 0.123 0.000 1.122 17 F CA -0.608 57.410 58.000 0.030 0.000 1.129 17 F CB 0.553 39.568 39.000 0.026 0.000 1.173 17 F HN 0.447 nan 8.300 nan 0.000 0.489 18 I N 6.354 126.835 120.570 -0.148 0.000 2.336 18 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 18 I C -0.845 175.192 176.117 -0.134 0.000 0.991 18 I CA -0.604 60.687 61.300 -0.013 0.000 1.227 18 I CB 1.407 39.373 38.000 -0.057 0.000 1.366 18 I HN 0.541 nan 8.210 nan 0.000 0.466 19 Q N 5.380 125.212 119.800 0.053 0.000 2.347 19 Q HA 0.785 5.125 4.340 -0.000 0.000 0.271 19 Q C -1.260 174.783 176.000 0.072 0.000 1.064 19 Q CA -1.047 54.797 55.803 0.069 0.000 0.800 19 Q CB 2.326 31.210 28.738 0.243 0.000 1.304 19 Q HN 0.684 nan 8.270 nan 0.000 0.438 20 A N 1.677 124.542 122.820 0.075 0.000 2.440 20 A HA 0.500 4.820 4.320 -0.000 0.000 0.251 20 A C 1.282 178.922 177.584 0.094 0.000 1.089 20 A CA 0.321 52.394 52.037 0.060 0.000 0.779 20 A CB 0.476 19.543 19.000 0.111 0.000 1.022 20 A HN 1.035 nan 8.150 nan 0.000 0.492 21 R N 1.877 122.370 120.500 -0.011 0.000 2.193 21 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 21 R C 0.629 177.064 176.300 0.224 0.000 1.110 21 R CA 1.005 57.111 56.100 0.010 0.000 0.988 21 R CB -0.981 29.215 30.300 -0.174 0.000 0.871 21 R HN 0.844 nan 8.270 nan 0.000 0.458 22 W N 0.210 121.553 121.300 0.071 0.000 2.253 22 W HA 0.315 4.975 4.660 0.000 0.000 0.322 22 W C 0.258 176.877 176.519 0.166 0.000 1.342 22 W CA -0.066 57.306 57.345 0.045 0.000 1.218 22 W CB 0.390 29.898 29.460 0.081 0.000 1.205 22 W HN 0.687 nan 8.180 nan 0.000 0.551 23 H N 0.756 120.029 119.070 0.338 0.000 2.899 23 H HA -0.268 4.288 4.556 -0.000 0.000 0.282 23 H C 1.251 176.677 175.328 0.163 0.000 1.198 23 H CA 0.407 56.586 56.048 0.219 0.000 1.140 23 H CB -1.516 28.410 29.762 0.274 0.000 1.317 23 H HN 0.573 nan 8.280 nan 0.000 0.375 24 A N 0.304 123.283 122.820 0.265 0.000 1.927 24 A HA -0.328 3.992 4.320 -0.000 0.000 0.220 24 A C 2.397 180.074 177.584 0.154 0.000 1.185 24 A CA 2.154 54.306 52.037 0.191 0.000 0.639 24 A CB -0.353 18.750 19.000 0.171 0.000 0.820 24 A HN 0.686 nan 8.150 nan 0.000 0.451 25 D N -0.312 120.203 120.400 0.192 0.000 2.158 25 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 25 D C 1.840 178.246 176.300 0.177 0.000 0.995 25 D CA 1.609 55.747 54.000 0.229 0.000 0.846 25 D CB -0.078 40.924 40.800 0.336 0.000 0.941 25 D HN 0.554 nan 8.370 nan 0.000 0.456 26 I N -0.101 120.490 120.570 0.036 0.000 2.296 26 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 26 I C 2.573 178.422 176.117 -0.446 0.000 1.087 26 I CA 0.225 61.333 61.300 -0.319 0.000 1.393 26 I CB -0.157 37.472 38.000 -0.618 0.000 1.093 26 I HN -0.112 nan 8.210 nan 0.000 0.421 27 V N 1.127 120.863 119.914 -0.296 0.000 2.252 27 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 27 V C 2.092 178.269 176.094 0.137 0.000 1.056 27 V CA 2.153 64.426 62.300 -0.045 0.000 1.022 27 V CB -0.849 31.059 31.823 0.142 0.000 0.641 27 V HN 0.404 nan 8.190 nan 0.000 0.445 28 D N -0.312 120.150 120.400 0.104 0.000 2.191 28 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 28 D C 2.218 178.554 176.300 0.060 0.000 1.003 28 D CA 1.318 55.377 54.000 0.097 0.000 0.867 28 D CB -0.286 40.562 40.800 0.081 0.000 0.926 28 D HN 0.435 nan 8.370 nan 0.000 0.450 29 E N 0.229 120.434 120.200 0.007 0.000 2.118 29 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 29 E C 2.041 178.674 176.600 0.056 0.000 0.992 29 E CA 1.019 57.387 56.400 -0.054 0.000 0.804 29 E CB -0.282 29.276 29.700 -0.237 0.000 0.741 29 E HN 0.316 nan 8.360 nan 0.000 0.458 30 A N 1.123 124.078 122.820 0.224 0.000 1.872 30 A HA -0.159 4.161 4.320 -0.000 0.000 0.214 30 A C 2.242 179.936 177.584 0.183 0.000 1.187 30 A CA 1.561 53.748 52.037 0.251 0.000 0.614 30 A CB -0.461 18.781 19.000 0.403 0.000 0.826 30 A HN 0.171 nan 8.150 nan 0.000 0.442 31 R N 0.191 120.765 120.500 0.124 0.000 2.097 31 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 31 R C 2.143 178.301 176.300 -0.237 0.000 1.135 31 R CA 2.137 57.991 56.100 -0.410 0.000 0.934 31 R CB -0.348 29.775 30.300 -0.296 0.000 0.846 31 R HN 0.492 nan 8.270 nan 0.000 0.431 32 K N -0.011 120.332 120.400 -0.097 0.000 2.074 32 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 32 K C 2.314 178.887 176.600 -0.045 0.000 1.048 32 K CA 1.797 58.045 56.287 -0.064 0.000 0.926 32 K CB -0.336 32.144 32.500 -0.033 0.000 0.713 32 K HN 0.210 nan 8.250 nan 0.000 0.444 33 S N 0.759 116.449 115.700 -0.017 0.000 2.355 33 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 33 S C 1.855 176.466 174.600 0.018 0.000 1.031 33 S CA 0.836 59.031 58.200 -0.010 0.000 0.993 33 S CB -0.362 62.831 63.200 -0.011 0.000 0.859 33 S HN 0.340 nan 8.310 nan 0.000 0.453 34 F N 2.407 122.297 119.950 -0.100 0.000 2.065 34 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 34 F C 2.169 177.919 175.800 -0.083 0.000 1.112 34 F CA 1.988 59.949 58.000 -0.066 0.000 1.212 34 F CB -0.851 38.123 39.000 -0.044 0.000 0.975 34 F HN 0.089 nan 8.300 nan 0.000 0.476 35 V N 0.726 120.604 119.914 -0.060 0.000 2.332 35 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 35 V C 2.774 178.778 176.094 -0.150 0.000 1.055 35 V CA 1.898 64.113 62.300 -0.142 0.000 1.038 35 V CB -1.693 30.078 31.823 -0.087 0.000 0.651 35 V HN 0.541 nan 8.190 nan 0.000 0.450 36 A N -0.755 122.004 122.820 -0.102 0.000 1.883 36 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 36 A C 2.268 179.799 177.584 -0.089 0.000 1.186 36 A CA 1.898 53.887 52.037 -0.080 0.000 0.624 36 A CB -0.468 18.499 19.000 -0.055 0.000 0.822 36 A HN 0.524 nan 8.150 nan 0.000 0.444 37 E N -0.105 120.033 120.200 -0.104 0.000 2.051 37 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 37 E C 2.029 178.567 176.600 -0.103 0.000 0.991 37 E CA 0.979 57.338 56.400 -0.068 0.000 0.799 37 E CB -0.352 29.328 29.700 -0.033 0.000 0.748 37 E HN 0.678 nan 8.360 nan 0.000 0.449 38 L N 0.265 121.364 121.223 -0.207 0.000 2.265 38 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 38 L C 2.392 179.172 176.870 -0.150 0.000 1.117 38 L CA 0.782 55.496 54.840 -0.209 0.000 0.782 38 L CB -0.382 41.484 42.059 -0.322 0.000 0.914 38 L HN 0.058 nan 8.230 nan 0.000 0.441 39 A N -0.057 122.689 122.820 -0.124 0.000 1.874 39 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 39 A C 2.559 180.098 177.584 -0.075 0.000 1.189 39 A CA 1.210 53.191 52.037 -0.093 0.000 0.615 39 A CB -0.527 18.427 19.000 -0.076 0.000 0.830 39 A HN 0.328 nan 8.150 nan 0.000 0.443 40 A N 0.056 122.837 122.820 -0.065 0.000 1.858 40 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 40 A C 2.081 179.632 177.584 -0.055 0.000 1.190 40 A CA 1.802 53.809 52.037 -0.049 0.000 0.617 40 A CB -0.356 18.624 19.000 -0.033 0.000 0.827 40 A HN 0.346 nan 8.150 nan 0.000 0.443 41 K N -0.836 119.525 120.400 -0.064 0.000 2.167 41 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 41 K C 1.851 178.402 176.600 -0.083 0.000 1.052 41 K CA 1.728 57.971 56.287 -0.074 0.000 0.956 41 K CB -0.334 32.116 32.500 -0.082 0.000 0.735 41 K HN 0.719 nan 8.250 nan 0.000 0.451 42 T N -3.540 110.953 114.554 -0.102 0.000 2.975 42 T HA 0.178 4.528 4.350 -0.000 0.000 0.257 42 T C 1.027 175.663 174.700 -0.108 0.000 1.003 42 T CA 0.549 62.576 62.100 -0.122 0.000 0.932 42 T CB 0.355 69.108 68.868 -0.191 0.000 1.087 42 T HN 0.218 nan 8.240 nan 0.000 0.512 43 G N 1.065 109.810 108.800 -0.091 0.000 2.372 43 G HA2 0.185 4.145 3.960 -0.000 0.000 0.297 43 G HA3 0.185 4.145 3.960 -0.000 0.000 0.297 43 G C 1.247 176.099 174.900 -0.079 0.000 1.005 43 G CA 0.548 45.603 45.100 -0.075 0.000 1.173 43 G HN 1.745 nan 8.290 nan 0.000 0.511 44 G N -0.854 107.891 108.800 -0.091 0.000 2.284 44 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.261 44 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.261 44 G C 1.798 176.632 174.900 -0.109 0.000 0.997 44 G CA 1.730 46.779 45.100 -0.085 0.000 0.621 44 G HN 2.038 nan 8.290 nan 0.000 0.534 45 S N -0.753 114.868 115.700 -0.132 0.000 2.372 45 S HA 0.002 4.472 4.470 -0.000 0.000 0.227 45 S C 1.259 175.703 174.600 -0.260 0.000 1.044 45 S CA 1.793 59.893 58.200 -0.166 0.000 1.050 45 S CB -0.163 62.934 63.200 -0.171 0.000 0.901 45 S HN 0.911 nan 8.310 nan 0.000 0.447 46 V N 2.433 122.147 119.914 -0.333 0.000 2.383 46 V HA 0.383 4.503 4.120 -0.000 0.000 0.275 46 V C -0.226 175.763 176.094 -0.175 0.000 1.036 46 V CA -0.506 61.530 62.300 -0.440 0.000 0.889 46 V CB 1.373 32.835 31.823 -0.601 0.000 0.985 46 V HN 0.353 nan 8.190 nan 0.000 0.459 47 E N 3.415 123.577 120.200 -0.064 0.000 2.174 47 E HA 0.464 4.814 4.350 -0.000 0.000 0.282 47 E C -1.135 175.554 176.600 0.149 0.000 0.992 47 E CA -0.484 55.939 56.400 0.037 0.000 0.803 47 E CB 2.174 31.910 29.700 0.061 0.000 1.090 47 E HN 0.448 nan 8.360 nan 0.000 0.396 48 V N 4.004 124.003 119.914 0.142 0.000 2.347 48 V HA 0.159 4.279 4.120 -0.000 0.000 0.280 48 V C -0.218 175.995 176.094 0.198 0.000 1.021 48 V CA -0.566 61.881 62.300 0.245 0.000 0.847 48 V CB 1.196 33.169 31.823 0.250 0.000 0.990 48 V HN 0.646 nan 8.190 nan 0.000 0.444 49 E N 4.553 124.915 120.200 0.269 0.000 2.134 49 E HA 0.487 4.837 4.350 -0.000 0.000 0.278 49 E C -1.097 175.573 176.600 0.117 0.000 0.959 49 E CA -0.746 55.743 56.400 0.148 0.000 0.783 49 E CB 2.007 31.872 29.700 0.275 0.000 1.095 49 E HN 0.443 nan 8.360 nan 0.000 0.399 50 I N 3.301 123.832 120.570 -0.065 0.000 2.365 50 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 50 I C -0.694 175.297 176.117 -0.210 0.000 1.004 50 I CA -0.112 61.213 61.300 0.042 0.000 1.311 50 I CB 0.217 38.244 38.000 0.045 0.000 1.401 50 I HN 0.372 nan 8.210 nan 0.000 0.491 51 F N 3.890 123.925 119.950 0.142 0.000 2.507 51 F HA 0.396 4.923 4.527 -0.000 0.000 0.328 51 F C -0.046 175.814 175.800 0.100 0.000 1.136 51 F CA -1.034 57.047 58.000 0.135 0.000 0.930 51 F CB 1.204 40.319 39.000 0.192 0.000 1.166 51 F HN 0.334 nan 8.300 nan 0.000 0.436 52 D N 2.864 123.378 120.400 0.189 0.000 2.277 52 D HA 0.342 4.982 4.640 -0.000 0.000 0.249 52 D C -0.675 175.610 176.300 -0.025 0.000 1.134 52 D CA 0.106 54.153 54.000 0.079 0.000 0.863 52 D CB 2.446 43.270 40.800 0.040 0.000 1.143 52 D HN 0.282 nan 8.370 nan 0.000 0.458 53 V N 4.384 124.249 119.914 -0.081 0.000 2.735 53 V HA 0.244 4.364 4.120 -0.000 0.000 0.310 53 V C -1.767 174.231 176.094 -0.159 0.000 1.061 53 V CA -2.203 59.974 62.300 -0.205 0.000 0.913 53 V CB 2.430 34.092 31.823 -0.269 0.000 1.005 53 V HN 0.258 nan 8.190 nan 0.000 0.428 54 P HA -0.009 nan 4.420 nan 0.000 0.202 54 P C 0.388 177.525 177.300 -0.271 0.000 1.121 54 P CA 1.640 64.581 63.100 -0.264 0.000 0.939 54 P CB -0.056 31.503 31.700 -0.235 0.000 0.761 55 G N -2.906 105.796 108.800 -0.163 0.000 2.667 55 G HA2 0.451 4.411 3.960 -0.000 0.000 0.310 55 G HA3 0.451 4.411 3.960 -0.000 0.000 0.310 55 G C 0.731 175.659 174.900 0.046 0.000 1.259 55 G CA 0.074 45.145 45.100 -0.047 0.000 1.019 55 G HN 0.231 nan 8.290 nan 0.000 0.496 56 A N -0.987 121.906 122.820 0.123 0.000 2.019 56 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 56 A C 1.925 179.587 177.584 0.130 0.000 1.164 56 A CA 1.509 53.614 52.037 0.114 0.000 0.644 56 A CB -0.619 18.465 19.000 0.140 0.000 0.805 56 A HN 0.680 nan 8.150 nan 0.000 0.449 57 Y N 0.650 120.953 120.300 0.005 0.000 2.421 57 Y HA -0.069 4.481 4.550 -0.000 0.000 0.292 57 Y C 1.391 177.274 175.900 -0.028 0.000 1.136 57 Y CA 1.683 59.780 58.100 -0.005 0.000 1.255 57 Y CB 0.002 38.462 38.460 0.000 0.000 0.991 57 Y HN 0.343 nan 8.280 nan 0.000 0.552 58 E N -0.587 119.612 120.200 -0.001 0.000 2.465 58 E HA 0.106 4.456 4.350 -0.000 0.000 0.191 58 E C 1.718 178.251 176.600 -0.110 0.000 1.053 58 E CA 0.193 56.533 56.400 -0.100 0.000 0.869 58 E CB -0.157 29.479 29.700 -0.107 0.000 0.977 58 E HN 0.514 nan 8.360 nan 0.000 0.483 59 I N 0.538 121.058 120.570 -0.083 0.000 2.270 59 I HA -0.059 4.111 4.170 -0.000 0.000 0.239 59 I C -0.867 175.207 176.117 -0.072 0.000 1.080 59 I CA 0.347 61.608 61.300 -0.066 0.000 1.383 59 I CB -1.098 36.866 38.000 -0.060 0.000 1.097 59 I HN 0.040 nan 8.210 nan 0.000 0.420 60 P HA -0.257 nan 4.420 nan 0.000 0.219 60 P C 1.806 179.052 177.300 -0.091 0.000 1.161 60 P CA 1.559 64.599 63.100 -0.100 0.000 0.909 60 P CB -0.031 31.596 31.700 -0.123 0.000 0.793 61 L N -1.602 119.561 121.223 -0.100 0.000 1.994 61 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 61 L C 2.329 179.181 176.870 -0.031 0.000 1.071 61 L CA 2.075 56.873 54.840 -0.071 0.000 0.745 61 L CB -1.689 40.324 42.059 -0.076 0.000 0.892 61 L HN -0.022 nan 8.230 nan 0.000 0.431 62 H N -0.308 118.679 119.070 -0.139 0.000 2.319 62 H HA -0.145 4.411 4.556 -0.000 0.000 0.297 62 H C 2.133 177.333 175.328 -0.214 0.000 1.097 62 H CA 1.946 57.896 56.048 -0.164 0.000 1.285 62 H CB -0.401 29.267 29.762 -0.156 0.000 1.368 62 H HN 0.498 nan 8.280 nan 0.000 0.495 63 A N 0.699 123.454 122.820 -0.109 0.000 1.883 63 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 63 A C 2.329 179.816 177.584 -0.162 0.000 1.186 63 A CA 2.141 54.070 52.037 -0.180 0.000 0.624 63 A CB -0.693 18.227 19.000 -0.132 0.000 0.822 63 A HN 0.523 nan 8.150 nan 0.000 0.444 64 K N -1.173 119.157 120.400 -0.116 0.000 2.032 64 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 64 K C 2.067 178.606 176.600 -0.102 0.000 1.048 64 K CA 1.946 58.178 56.287 -0.091 0.000 0.927 64 K CB -0.484 31.973 32.500 -0.072 0.000 0.712 64 K HN 0.406 nan 8.250 nan 0.000 0.441 65 T N 1.821 116.297 114.554 -0.130 0.000 2.684 65 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 65 T C 1.784 176.388 174.700 -0.161 0.000 1.036 65 T CA 1.551 63.568 62.100 -0.139 0.000 1.148 65 T CB -0.124 68.643 68.868 -0.169 0.000 0.863 65 T HN 0.176 nan 8.240 nan 0.000 0.436 66 L N 0.436 121.499 121.223 -0.267 0.000 2.027 66 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 66 L C 3.022 179.893 176.870 0.002 0.000 1.074 66 L CA 1.131 55.828 54.840 -0.238 0.000 0.745 66 L CB -0.622 41.066 42.059 -0.618 0.000 0.898 66 L HN 0.230 nan 8.230 nan 0.000 0.433 67 A N 0.179 122.975 122.820 -0.040 0.000 1.978 67 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 67 A C 2.291 179.894 177.584 0.032 0.000 1.170 67 A CA 1.490 53.548 52.037 0.036 0.000 0.636 67 A CB -0.502 18.488 19.000 -0.017 0.000 0.810 67 A HN 0.368 nan 8.150 nan 0.000 0.448 68 R N -0.481 120.017 120.500 -0.003 0.000 2.235 68 R HA -0.055 4.285 4.340 -0.000 0.000 0.213 68 R C 2.046 178.347 176.300 0.001 0.000 1.059 68 R CA 1.382 57.477 56.100 -0.008 0.000 0.997 68 R CB -0.542 29.744 30.300 -0.023 0.000 0.884 68 R HN 0.747 nan 8.270 nan 0.000 0.462 69 T N -2.674 111.892 114.554 0.021 0.000 3.085 69 T HA 0.043 4.393 4.350 -0.000 0.000 0.263 69 T C 1.635 176.322 174.700 -0.022 0.000 1.127 69 T CA 0.735 62.842 62.100 0.012 0.000 1.103 69 T CB 0.116 69.015 68.868 0.051 0.000 0.921 69 T HN 0.387 nan 8.240 nan 0.000 0.510 70 G N 1.811 110.606 108.800 -0.007 0.000 2.205 70 G HA2 -0.388 3.571 3.960 -0.000 0.000 0.269 70 G HA3 -0.388 3.571 3.960 -0.000 0.000 0.269 70 G C 1.137 175.964 174.900 -0.121 0.000 0.977 70 G CA 0.673 45.751 45.100 -0.036 0.000 0.652 70 G HN 0.569 nan 8.290 nan 0.000 0.539 71 R N -1.132 119.202 120.500 -0.277 0.000 2.115 71 R HA 0.040 4.380 4.340 -0.000 0.000 0.230 71 R C 0.376 176.279 176.300 -0.660 0.000 1.111 71 R CA 1.121 56.891 56.100 -0.550 0.000 0.976 71 R CB -0.057 29.705 30.300 -0.897 0.000 0.870 71 R HN 0.556 nan 8.270 nan 0.000 0.445 72 Y N -1.362 118.968 120.300 0.051 0.000 2.361 72 Y HA 0.356 4.906 4.550 -0.000 0.000 0.332 72 Y C 0.853 176.771 175.900 0.031 0.000 1.101 72 Y CA -0.740 57.402 58.100 0.071 0.000 1.137 72 Y CB 1.381 39.880 38.460 0.065 0.000 1.207 72 Y HN -0.135 nan 8.280 nan 0.000 0.463 73 A N 2.014 124.924 122.820 0.148 0.000 2.238 73 A HA 0.652 4.972 4.320 -0.000 0.000 0.210 73 A C 0.607 178.184 177.584 -0.011 0.000 1.179 73 A CA 0.705 52.733 52.037 -0.015 0.000 0.827 73 A CB -0.125 18.746 19.000 -0.215 0.000 0.856 73 A HN 0.787 nan 8.150 nan 0.000 0.488 74 A N -0.139 122.750 122.820 0.116 0.000 2.565 74 A HA 0.570 4.890 4.320 -0.000 0.000 0.298 74 A C -1.224 176.431 177.584 0.119 0.000 1.062 74 A CA -0.465 51.630 52.037 0.095 0.000 0.723 74 A CB 0.699 19.756 19.000 0.095 0.000 1.282 74 A HN 0.084 nan 8.150 nan 0.000 0.400 75 I N 1.773 122.355 120.570 0.020 0.000 2.460 75 I HA 0.609 4.779 4.170 -0.000 0.000 0.298 75 I C -0.426 175.627 176.117 -0.106 0.000 0.989 75 I CA -0.833 60.424 61.300 -0.073 0.000 1.173 75 I CB 1.518 39.440 38.000 -0.129 0.000 1.338 75 I HN 0.337 nan 8.210 nan 0.000 0.456 76 V N 3.783 123.576 119.914 -0.201 0.000 2.483 76 V HA 0.628 4.748 4.120 -0.000 0.000 0.297 76 V C 0.343 176.119 176.094 -0.530 0.000 1.027 76 V CA -0.587 61.484 62.300 -0.381 0.000 0.855 76 V CB 1.896 33.363 31.823 -0.594 0.000 0.995 76 V HN 0.940 nan 8.190 nan 0.000 0.424 77 G N 3.360 111.915 108.800 -0.409 0.000 2.384 77 G HA2 0.667 4.627 3.960 -0.000 0.000 0.316 77 G HA3 0.667 4.627 3.960 -0.000 0.000 0.316 77 G C -0.324 174.358 174.900 -0.364 0.000 1.160 77 G CA -0.198 44.696 45.100 -0.344 0.000 0.936 77 G HN 1.048 nan 8.290 nan 0.000 0.455 78 A N 1.621 124.185 122.820 -0.427 0.000 2.303 78 A HA 0.962 5.282 4.320 -0.000 0.000 0.320 78 A C 0.082 177.682 177.584 0.027 0.000 1.192 78 A CA -0.108 51.800 52.037 -0.216 0.000 0.821 78 A CB 1.319 20.151 19.000 -0.280 0.000 1.188 78 A HN 2.021 nan 8.150 nan 0.000 0.492 79 A N 1.731 124.651 122.820 0.167 0.000 2.594 79 A HA 0.643 4.963 4.320 -0.000 0.000 0.296 79 A C -1.410 176.413 177.584 0.398 0.000 1.061 79 A CA -0.365 51.817 52.037 0.243 0.000 0.689 79 A CB 0.715 19.809 19.000 0.157 0.000 1.280 79 A HN 1.262 nan 8.150 nan 0.000 0.406 80 F N 2.943 122.975 119.950 0.136 0.000 2.291 80 F HA 0.485 5.012 4.527 -0.000 0.000 0.368 80 F C -0.528 175.228 175.800 -0.073 0.000 1.085 80 F CA -0.719 57.275 58.000 -0.009 0.000 1.165 80 F CB 0.745 39.525 39.000 -0.367 0.000 1.429 80 F HN 0.345 nan 8.300 nan 0.000 0.503 81 V N 7.450 127.377 119.914 0.021 0.000 2.389 81 V HA 0.207 4.327 4.120 -0.000 0.000 0.264 81 V C 0.393 176.341 176.094 -0.243 0.000 1.049 81 V CA -0.046 62.225 62.300 -0.049 0.000 0.932 81 V CB 0.777 32.632 31.823 0.053 0.000 1.011 81 V HN 0.580 nan 8.190 nan 0.000 0.475 82 I N 3.259 123.618 120.570 -0.353 0.000 2.863 82 I HA 0.397 4.567 4.170 -0.000 0.000 0.311 82 I C -0.062 175.778 176.117 -0.462 0.000 1.026 82 I CA -0.642 60.352 61.300 -0.510 0.000 1.077 82 I CB 2.064 39.636 38.000 -0.714 0.000 1.262 82 I HN 0.462 nan 8.210 nan 0.000 0.461 83 D N 3.112 123.062 120.400 -0.750 0.000 2.441 83 D HA 0.175 4.815 4.640 -0.000 0.000 0.221 83 D C 0.917 176.961 176.300 -0.428 0.000 1.156 83 D CA -0.268 53.175 54.000 -0.928 0.000 0.896 83 D CB 1.247 41.430 40.800 -1.028 0.000 1.028 83 D HN 0.672 nan 8.370 nan 0.000 0.509 84 G N 2.111 110.750 108.800 -0.268 0.000 2.807 84 G HA2 0.144 4.104 3.960 -0.000 0.000 0.207 84 G HA3 0.144 4.104 3.960 -0.000 0.000 0.207 84 G C 1.261 176.067 174.900 -0.157 0.000 1.151 84 G CA 0.316 45.314 45.100 -0.170 0.000 0.800 84 G HN 0.842 nan 8.290 nan 0.000 0.523 85 G N -0.149 108.547 108.800 -0.174 0.000 2.353 85 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.258 85 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.258 85 G C 1.282 176.083 174.900 -0.165 0.000 1.013 85 G CA 0.819 45.834 45.100 -0.143 0.000 0.622 85 G HN 0.474 nan 8.290 nan 0.000 0.535 86 I N -1.025 119.413 120.570 -0.222 0.000 2.834 86 I HA 0.281 4.451 4.170 -0.000 0.000 0.239 86 I C 1.215 177.052 176.117 -0.467 0.000 1.073 86 I CA 0.351 61.400 61.300 -0.418 0.000 1.459 86 I CB -0.077 37.559 38.000 -0.606 0.000 1.288 86 I HN 0.148 nan 8.210 nan 0.000 0.455 87 Y N 0.366 120.658 120.300 -0.015 0.000 2.496 87 Y HA 0.472 5.022 4.550 0.000 0.000 0.331 87 Y C 0.209 176.137 175.900 0.045 0.000 1.140 87 Y CA -0.977 57.139 58.100 0.027 0.000 1.166 87 Y CB 0.548 39.031 38.460 0.037 0.000 1.249 87 Y HN -0.122 nan 8.280 nan 0.000 0.479 88 R N 1.846 122.522 120.500 0.292 0.000 2.442 88 R HA 0.044 4.384 4.340 -0.000 0.000 0.291 88 R C 0.578 177.052 176.300 0.289 0.000 1.069 88 R CA -0.166 56.086 56.100 0.252 0.000 1.022 88 R CB 0.330 30.762 30.300 0.220 0.000 0.976 88 R HN 0.825 nan 8.270 nan 0.000 0.443 89 H N 2.534 121.586 119.070 -0.030 0.000 2.418 89 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 89 H C 0.925 176.208 175.328 -0.075 0.000 1.041 89 H CA 1.009 57.038 56.048 -0.033 0.000 1.364 89 H CB -0.469 29.249 29.762 -0.073 0.000 1.439 89 H HN 0.699 nan 8.280 nan 0.000 0.540 90 D N 1.473 121.466 120.400 -0.678 0.000 2.200 90 D HA -0.283 4.357 4.640 -0.000 0.000 0.192 90 D C 1.906 178.016 176.300 -0.317 0.000 1.008 90 D CA 1.294 54.926 54.000 -0.612 0.000 0.872 90 D CB -1.114 39.281 40.800 -0.676 0.000 0.923 90 D HN 0.400 nan 8.370 nan 0.000 0.447 91 F N 0.852 120.751 119.950 -0.084 0.000 2.091 91 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 91 F C 2.878 178.658 175.800 -0.033 0.000 1.103 91 F CA 0.994 58.965 58.000 -0.049 0.000 1.228 91 F CB -0.383 38.592 39.000 -0.043 0.000 0.984 91 F HN -0.116 nan 8.300 nan 0.000 0.477 92 V N -0.283 119.712 119.914 0.136 0.000 2.346 92 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 92 V C 2.530 178.691 176.094 0.112 0.000 1.037 92 V CA 1.483 63.841 62.300 0.097 0.000 1.029 92 V CB -1.206 30.629 31.823 0.020 0.000 0.663 92 V HN 0.352 nan 8.190 nan 0.000 0.454 93 A N 0.071 122.907 122.820 0.026 0.000 1.869 93 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 93 A C 2.382 179.970 177.584 0.007 0.000 1.203 93 A CA 3.016 55.050 52.037 -0.005 0.000 0.638 93 A CB -1.330 17.603 19.000 -0.112 0.000 0.831 93 A HN 0.494 nan 8.150 nan 0.000 0.450 94 T N 0.275 114.819 114.554 -0.016 0.000 2.570 94 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 94 T C 2.221 176.952 174.700 0.052 0.000 1.071 94 T CA 2.527 64.631 62.100 0.007 0.000 1.172 94 T CB -0.810 68.065 68.868 0.011 0.000 0.864 94 T HN 0.756 nan 8.240 nan 0.000 0.421 95 A N 0.587 123.471 122.820 0.108 0.000 1.958 95 A HA -0.146 4.174 4.320 -0.000 0.000 0.221 95 A C 2.579 180.216 177.584 0.089 0.000 1.178 95 A CA 2.072 54.192 52.037 0.138 0.000 0.642 95 A CB -1.109 18.068 19.000 0.295 0.000 0.816 95 A HN 0.396 nan 8.150 nan 0.000 0.453 96 V N -0.574 119.400 119.914 0.100 0.000 2.273 96 V HA -0.177 3.943 4.120 -0.000 0.000 0.242 96 V C 2.326 178.425 176.094 0.009 0.000 1.035 96 V CA 1.735 64.064 62.300 0.048 0.000 1.013 96 V CB -0.727 31.141 31.823 0.076 0.000 0.652 96 V HN 0.476 nan 8.190 nan 0.000 0.452 97 I N 1.065 121.640 120.570 0.009 0.000 2.194 97 I HA -0.262 3.908 4.170 -0.000 0.000 0.246 97 I C 2.140 178.251 176.117 -0.011 0.000 1.093 97 I CA 1.689 62.984 61.300 -0.008 0.000 1.355 97 I CB -1.045 36.948 38.000 -0.012 0.000 1.046 97 I HN 0.379 nan 8.210 nan 0.000 0.413 98 N N -0.154 118.546 118.700 -0.001 0.000 2.106 98 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 98 N C 2.057 177.559 175.510 -0.013 0.000 1.029 98 N CA 1.022 54.070 53.050 -0.003 0.000 0.848 98 N CB -0.453 38.039 38.487 0.009 0.000 1.007 98 N HN 0.450 nan 8.380 nan 0.000 0.423 99 G N 1.695 110.485 108.800 -0.016 0.000 2.513 99 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 99 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 99 G C 1.477 176.349 174.900 -0.047 0.000 1.160 99 G CA 0.957 46.033 45.100 -0.039 0.000 0.767 99 G HN 0.195 nan 8.290 nan 0.000 0.571 100 M N -0.732 118.841 119.600 -0.046 0.000 2.086 100 M HA -0.001 4.479 4.480 -0.000 0.000 0.261 100 M C 2.568 178.842 176.300 -0.043 0.000 1.067 100 M CA 1.683 56.951 55.300 -0.053 0.000 1.116 100 M CB -0.342 32.224 32.600 -0.058 0.000 1.348 100 M HN 0.326 nan 8.290 nan 0.000 0.407 101 M N 0.916 120.496 119.600 -0.033 0.000 2.073 101 M HA -0.268 4.212 4.480 -0.000 0.000 0.258 101 M C 2.121 178.405 176.300 -0.026 0.000 1.070 101 M CA 2.021 57.305 55.300 -0.026 0.000 1.103 101 M CB -0.807 31.782 32.600 -0.019 0.000 1.321 101 M HN 0.276 nan 8.290 nan 0.000 0.405 102 Q N -0.680 119.105 119.800 -0.026 0.000 2.045 102 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 102 Q C 1.879 177.860 176.000 -0.031 0.000 0.991 102 Q CA 2.797 58.584 55.803 -0.026 0.000 0.851 102 Q CB -0.285 28.437 28.738 -0.027 0.000 0.911 102 Q HN 0.489 nan 8.270 nan 0.000 0.418 103 V N 1.822 121.712 119.914 -0.040 0.000 2.252 103 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 103 V C 2.512 178.583 176.094 -0.038 0.000 1.056 103 V CA 2.457 64.730 62.300 -0.044 0.000 1.022 103 V CB -1.113 30.676 31.823 -0.057 0.000 0.641 103 V HN 0.607 nan 8.190 nan 0.000 0.445 104 Q N 0.137 119.915 119.800 -0.036 0.000 2.135 104 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 104 Q C 2.104 178.089 176.000 -0.024 0.000 0.981 104 Q CA 1.915 57.700 55.803 -0.030 0.000 0.856 104 Q CB -0.543 28.177 28.738 -0.029 0.000 0.902 104 Q HN 0.568 nan 8.270 nan 0.000 0.425 105 L N 0.360 121.570 121.223 -0.023 0.000 2.217 105 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 105 L C 2.422 179.281 176.870 -0.019 0.000 1.107 105 L CA 1.035 55.864 54.840 -0.019 0.000 0.783 105 L CB -0.266 41.783 42.059 -0.016 0.000 0.919 105 L HN 0.283 nan 8.230 nan 0.000 0.442 106 E N -0.139 120.048 120.200 -0.022 0.000 2.072 106 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 106 E C 1.857 178.445 176.600 -0.021 0.000 0.982 106 E CA 1.685 58.072 56.400 -0.022 0.000 0.803 106 E CB 0.227 29.912 29.700 -0.026 0.000 0.755 106 E HN 0.469 nan 8.360 nan 0.000 0.453 107 T N -2.751 111.790 114.554 -0.023 0.000 3.069 107 T HA 0.139 4.489 4.350 -0.000 0.000 0.252 107 T C 0.215 174.905 174.700 -0.017 0.000 1.053 107 T CA -0.056 62.032 62.100 -0.020 0.000 0.964 107 T CB 0.100 68.955 68.868 -0.022 0.000 1.005 107 T HN 0.125 nan 8.240 nan 0.000 0.532 108 E N 0.178 120.367 120.200 -0.018 0.000 2.365 108 E HA -0.134 4.216 4.350 -0.000 0.000 0.237 108 E C -0.946 175.643 176.600 -0.018 0.000 1.238 108 E CA 0.225 56.614 56.400 -0.018 0.000 0.718 108 E CB -1.567 28.123 29.700 -0.016 0.000 1.218 108 E HN 0.488 nan 8.360 nan 0.000 0.387 109 V N 0.430 120.334 119.914 -0.017 0.000 2.376 109 V HA 0.263 4.383 4.120 -0.000 0.000 0.287 109 V C -2.112 173.972 176.094 -0.016 0.000 1.015 109 V CA -1.844 60.449 62.300 -0.011 0.000 0.834 109 V CB 1.620 33.446 31.823 0.005 0.000 1.001 109 V HN -0.040 nan 8.190 nan 0.000 0.428 110 P HA 0.029 nan 4.420 nan 0.000 0.260 110 P C -0.626 176.663 177.300 -0.018 0.000 1.172 110 P CA 0.404 63.493 63.100 -0.018 0.000 0.760 110 P CB 0.391 32.080 31.700 -0.018 0.000 0.773 111 V N 5.854 125.749 119.914 -0.032 0.000 2.349 111 V HA 0.197 4.317 4.120 -0.000 0.000 0.284 111 V C 0.155 176.216 176.094 -0.055 0.000 1.014 111 V CA -0.664 61.604 62.300 -0.054 0.000 0.826 111 V CB 1.051 32.834 31.823 -0.067 0.000 1.009 111 V HN 0.329 nan 8.190 nan 0.000 0.431 112 L N 3.454 124.642 121.223 -0.059 0.000 2.395 112 L HA 0.474 4.814 4.340 -0.000 0.000 0.269 112 L C 0.707 177.514 176.870 -0.105 0.000 1.133 112 L CA 0.696 55.502 54.840 -0.056 0.000 0.812 112 L CB 1.602 43.648 42.059 -0.022 0.000 1.125 112 L HN 0.684 nan 8.230 nan 0.000 0.452 113 S N 1.653 117.303 115.700 -0.083 0.000 2.438 113 S HA 0.526 4.996 4.470 -0.000 0.000 0.316 113 S C -0.081 174.454 174.600 -0.109 0.000 1.084 113 S CA -0.612 57.529 58.200 -0.097 0.000 1.107 113 S CB 0.668 63.831 63.200 -0.062 0.000 0.981 113 S HN 0.331 nan 8.310 nan 0.000 0.466 114 V N 5.584 125.408 119.914 -0.149 0.000 2.988 114 V HA 0.245 4.365 4.120 -0.000 0.000 0.356 114 V C -0.265 175.778 176.094 -0.086 0.000 1.380 114 V CA -0.296 61.907 62.300 -0.161 0.000 1.184 114 V CB 0.800 32.505 31.823 -0.196 0.000 1.204 114 V HN 0.741 nan 8.190 nan 0.000 0.530 115 V N 4.003 123.892 119.914 -0.041 0.000 2.299 115 V HA 0.314 4.434 4.120 -0.000 0.000 0.255 115 V C -0.087 176.047 176.094 0.067 0.000 1.100 115 V CA -0.105 62.222 62.300 0.045 0.000 0.938 115 V CB 0.740 32.572 31.823 0.016 0.000 1.139 115 V HN 0.219 nan 8.190 nan 0.000 0.490 116 L N 4.075 125.394 121.223 0.160 0.000 2.343 116 L HA 0.619 4.959 4.340 -0.000 0.000 0.275 116 L C 0.482 177.484 176.870 0.219 0.000 1.056 116 L CA 0.133 55.072 54.840 0.166 0.000 0.804 116 L CB 1.588 43.732 42.059 0.141 0.000 1.203 116 L HN 0.453 nan 8.230 nan 0.000 0.440 117 T N 3.308 117.910 114.554 0.081 0.000 2.934 117 T HA 0.422 4.772 4.350 -0.000 0.000 0.328 117 T C -2.257 172.399 174.700 -0.073 0.000 1.068 117 T CA -0.935 61.153 62.100 -0.019 0.000 1.018 117 T CB 1.513 70.363 68.868 -0.031 0.000 1.009 117 T HN 0.405 nan 8.240 nan 0.000 0.471 118 P HA 0.239 nan 4.420 nan 0.000 0.274 118 P C 0.523 177.747 177.300 -0.127 0.000 1.237 118 P CA -0.354 62.698 63.100 -0.080 0.000 0.793 118 P CB 1.120 32.695 31.700 -0.208 0.000 0.977 119 H N 0.151 119.280 119.070 0.098 0.000 2.326 119 H HA -0.012 4.544 4.556 0.000 0.000 0.301 119 H C 0.599 175.781 175.328 -0.243 0.000 1.081 119 H CA 1.571 57.626 56.048 0.012 0.000 1.334 119 H CB -0.011 29.867 29.762 0.193 0.000 1.385 119 H HN 0.576 nan 8.280 nan 0.000 0.504 120 H N -1.393 117.754 119.070 0.127 0.000 3.043 120 H HA 0.408 4.964 4.556 -0.000 0.000 0.302 120 H C -0.177 175.023 175.328 -0.214 0.000 1.506 120 H CA -0.191 55.859 56.048 0.004 0.000 1.282 120 H CB 1.550 31.378 29.762 0.111 0.000 1.914 120 H HN 0.244 nan 8.280 nan 0.000 0.625 121 S N -2.255 113.573 115.700 0.212 0.000 3.037 121 S HA -0.086 4.384 4.470 -0.000 0.000 0.855 121 S C 0.992 175.702 174.600 0.182 0.000 0.983 121 S CA 0.320 58.609 58.200 0.148 0.000 1.331 121 S CB -1.381 61.883 63.200 0.106 0.000 0.947 121 S HN 1.149 nan 8.310 nan 0.000 0.240 122 K N 1.929 122.392 120.400 0.105 0.000 2.089 122 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 122 K C 1.905 178.607 176.600 0.169 0.000 1.048 122 K CA 2.858 59.217 56.287 0.120 0.000 0.926 122 K CB -1.499 31.035 32.500 0.058 0.000 0.714 122 K HN 0.933 nan 8.250 nan 0.000 0.448 123 E N -0.564 119.703 120.200 0.113 0.000 2.028 123 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 123 E C 2.103 178.838 176.600 0.225 0.000 0.988 123 E CA 1.532 57.990 56.400 0.096 0.000 0.799 123 E CB -0.407 29.271 29.700 -0.036 0.000 0.755 123 E HN 0.848 nan 8.360 nan 0.000 0.447 124 H N -1.166 118.052 119.070 0.247 0.000 2.256 124 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 124 H C 2.197 177.837 175.328 0.521 0.000 1.071 124 H CA 1.573 57.859 56.048 0.396 0.000 1.280 124 H CB -0.117 29.875 29.762 0.383 0.000 1.370 124 H HN 0.238 nan 8.280 nan 0.000 0.490 125 H N 0.713 120.076 119.070 0.488 0.000 2.265 125 H HA -0.186 4.370 4.556 -0.000 0.000 0.293 125 H C 1.756 177.287 175.328 0.340 0.000 1.089 125 H CA 2.303 58.581 56.048 0.382 0.000 1.244 125 H CB -0.273 29.628 29.762 0.233 0.000 1.355 125 H HN 0.332 nan 8.280 nan 0.000 0.485 126 D N -0.358 120.254 120.400 0.353 0.000 2.133 126 D HA -0.205 4.435 4.640 -0.000 0.000 0.192 126 D C 2.073 178.500 176.300 0.211 0.000 1.001 126 D CA 1.371 55.515 54.000 0.240 0.000 0.844 126 D CB -0.805 40.120 40.800 0.208 0.000 0.944 126 D HN 0.370 nan 8.370 nan 0.000 0.447 127 F N 0.443 120.443 119.950 0.084 0.000 2.043 127 F HA -0.227 4.300 4.527 0.000 0.000 0.297 127 F C 2.112 177.818 175.800 -0.157 0.000 1.121 127 F CA 1.468 59.422 58.000 -0.076 0.000 1.199 127 F CB -0.626 38.243 39.000 -0.218 0.000 0.968 127 F HN -0.103 nan 8.300 nan 0.000 0.478 128 F N -0.790 119.170 119.950 0.016 0.000 2.206 128 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 128 F C 2.571 178.248 175.800 -0.205 0.000 1.090 128 F CA 1.543 59.451 58.000 -0.152 0.000 1.323 128 F CB -1.214 37.653 39.000 -0.221 0.000 1.028 128 F HN 0.126 nan 8.300 nan 0.000 0.492 129 H N 0.261 119.225 119.070 -0.177 0.000 2.357 129 H HA -0.215 4.341 4.556 -0.000 0.000 0.296 129 H C 2.099 177.368 175.328 -0.098 0.000 1.108 129 H CA 1.922 57.832 56.048 -0.230 0.000 1.273 129 H CB -0.151 29.451 29.762 -0.266 0.000 1.367 129 H HN 0.165 nan 8.280 nan 0.000 0.498 130 A N -0.318 122.458 122.820 -0.072 0.000 1.898 130 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 130 A C 2.369 179.838 177.584 -0.191 0.000 1.183 130 A CA 1.247 53.215 52.037 -0.115 0.000 0.622 130 A CB -0.870 18.106 19.000 -0.039 0.000 0.824 130 A HN 0.691 nan 8.150 nan 0.000 0.444 131 H N -1.689 117.152 119.070 -0.381 0.000 2.387 131 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 131 H C 1.617 176.844 175.328 -0.169 0.000 1.090 131 H CA 1.568 57.379 56.048 -0.396 0.000 1.332 131 H CB -0.191 29.113 29.762 -0.765 0.000 1.386 131 H HN 0.441 nan 8.280 nan 0.000 0.516 132 F N 1.551 121.385 119.950 -0.193 0.000 2.307 132 F HA -0.124 4.403 4.527 -0.000 0.000 0.301 132 F C 2.643 178.335 175.800 -0.180 0.000 1.076 132 F CA 1.179 59.085 58.000 -0.158 0.000 1.383 132 F CB -0.129 38.756 39.000 -0.192 0.000 1.055 132 F HN 0.130 nan 8.300 nan 0.000 0.526 133 K N -0.203 120.142 120.400 -0.092 0.000 2.148 133 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 133 K C 1.982 178.480 176.600 -0.170 0.000 1.050 133 K CA 1.088 57.303 56.287 -0.120 0.000 0.942 133 K CB -0.098 32.319 32.500 -0.139 0.000 0.724 133 K HN 0.100 nan 8.250 nan 0.000 0.446 134 V N 1.745 121.485 119.914 -0.290 0.000 2.229 134 V HA -0.212 3.908 4.120 -0.000 0.000 0.243 134 V C 2.097 178.024 176.094 -0.279 0.000 1.042 134 V CA 1.560 63.661 62.300 -0.331 0.000 1.000 134 V CB -0.379 31.108 31.823 -0.559 0.000 0.637 134 V HN 0.267 nan 8.190 nan 0.000 0.446 135 K N 0.509 120.706 120.400 -0.339 0.000 2.366 135 K HA -0.177 4.143 4.320 -0.000 0.000 0.202 135 K C 1.940 178.450 176.600 -0.150 0.000 1.045 135 K CA 1.431 57.564 56.287 -0.256 0.000 0.934 135 K CB -0.917 31.358 32.500 -0.375 0.000 0.746 135 K HN 0.612 nan 8.250 nan 0.000 0.470 136 G N 0.131 108.876 108.800 -0.092 0.000 2.408 136 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.213 136 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.213 136 G C 1.682 176.644 174.900 0.104 0.000 1.177 136 G CA 0.225 45.374 45.100 0.082 0.000 0.802 136 G HN 0.106 nan 8.290 nan 0.000 0.533 137 V N 1.116 120.989 119.914 -0.068 0.000 2.287 137 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 137 V C 2.717 178.592 176.094 -0.365 0.000 1.053 137 V CA 2.356 64.529 62.300 -0.210 0.000 1.027 137 V CB -0.592 31.075 31.823 -0.261 0.000 0.646 137 V HN 0.474 nan 8.190 nan 0.000 0.447 138 E N 0.420 120.457 120.200 -0.271 0.000 2.049 138 E HA -0.272 4.078 4.350 -0.000 0.000 0.198 138 E C 2.344 178.926 176.600 -0.031 0.000 1.007 138 E CA 1.461 57.736 56.400 -0.208 0.000 0.809 138 E CB -0.457 29.175 29.700 -0.114 0.000 0.749 138 E HN 0.594 nan 8.360 nan 0.000 0.450 139 A N 1.611 124.482 122.820 0.086 0.000 1.948 139 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 139 A C 2.381 180.245 177.584 0.467 0.000 1.177 139 A CA 2.048 54.239 52.037 0.256 0.000 0.636 139 A CB -0.801 18.363 19.000 0.272 0.000 0.815 139 A HN 0.325 nan 8.150 nan 0.000 0.449 140 A N -0.491 122.543 122.820 0.357 0.000 1.835 140 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 140 A C 1.885 179.603 177.584 0.224 0.000 1.199 140 A CA 1.629 53.709 52.037 0.072 0.000 0.615 140 A CB -1.323 17.586 19.000 -0.152 0.000 0.838 140 A HN 0.760 nan 8.150 nan 0.000 0.444 141 H N -0.695 118.405 119.070 0.050 0.000 2.460 141 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 141 H C 2.348 177.722 175.328 0.076 0.000 1.103 141 H CA 0.623 56.699 56.048 0.047 0.000 1.292 141 H CB -0.029 29.750 29.762 0.029 0.000 1.376 141 H HN 0.577 nan 8.280 nan 0.000 0.531 142 A N 1.181 124.134 122.820 0.222 0.000 1.898 142 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 142 A C 2.599 180.284 177.584 0.168 0.000 1.183 142 A CA 0.928 53.060 52.037 0.159 0.000 0.622 142 A CB -0.654 18.421 19.000 0.126 0.000 0.824 142 A HN 0.422 nan 8.150 nan 0.000 0.444 143 A N 0.265 123.235 122.820 0.251 0.000 1.851 143 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 143 A C 2.180 179.886 177.584 0.204 0.000 1.195 143 A CA 1.633 53.833 52.037 0.272 0.000 0.622 143 A CB -0.826 18.457 19.000 0.472 0.000 0.831 143 A HN 0.462 nan 8.150 nan 0.000 0.444 144 L N -1.073 120.296 121.223 0.243 0.000 1.989 144 L HA -0.295 4.045 4.340 -0.000 0.000 0.211 144 L C 2.977 179.927 176.870 0.132 0.000 1.071 144 L CA 2.093 57.086 54.840 0.255 0.000 0.749 144 L CB -0.760 41.415 42.059 0.193 0.000 0.890 144 L HN 0.590 nan 8.230 nan 0.000 0.431 145 Q N -0.071 119.793 119.800 0.106 0.000 2.045 145 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 145 Q C 2.250 178.270 176.000 0.033 0.000 0.991 145 Q CA 2.169 58.011 55.803 0.064 0.000 0.851 145 Q CB -0.136 28.645 28.738 0.071 0.000 0.911 145 Q HN 0.390 nan 8.270 nan 0.000 0.418 146 I N -0.470 120.118 120.570 0.030 0.000 2.353 146 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 146 I C 1.894 177.979 176.117 -0.054 0.000 1.119 146 I CA 0.774 62.072 61.300 -0.003 0.000 1.417 146 I CB -0.040 37.964 38.000 0.006 0.000 1.078 146 I HN 0.040 nan 8.210 nan 0.000 0.421 147 V N 0.613 120.462 119.914 -0.109 0.000 2.343 147 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 147 V C 2.725 178.700 176.094 -0.199 0.000 1.051 147 V CA 1.994 64.133 62.300 -0.268 0.000 1.036 147 V CB -1.099 30.308 31.823 -0.693 0.000 0.654 147 V HN 0.676 nan 8.190 nan 0.000 0.451 148 S N 0.033 115.676 115.700 -0.095 0.000 2.356 148 S HA -0.264 4.206 4.470 -0.000 0.000 0.223 148 S C 1.914 176.500 174.600 -0.023 0.000 1.032 148 S CA 1.699 59.886 58.200 -0.023 0.000 1.005 148 S CB -0.480 62.742 63.200 0.038 0.000 0.867 148 S HN 0.542 nan 8.310 nan 0.000 0.449 149 E N 1.563 121.751 120.200 -0.019 0.000 2.085 149 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 149 E C 2.361 178.947 176.600 -0.023 0.000 0.994 149 E CA 1.252 57.644 56.400 -0.014 0.000 0.801 149 E CB -0.196 29.500 29.700 -0.007 0.000 0.743 149 E HN 0.561 nan 8.360 nan 0.000 0.453 150 R N -0.416 120.060 120.500 -0.040 0.000 2.115 150 R HA -0.017 4.323 4.340 -0.000 0.000 0.230 150 R C 2.479 178.756 176.300 -0.038 0.000 1.111 150 R CA 1.137 57.212 56.100 -0.041 0.000 0.976 150 R CB -0.223 30.043 30.300 -0.057 0.000 0.870 150 R HN 0.075 nan 8.270 nan 0.000 0.445 151 S N 1.004 116.678 115.700 -0.044 0.000 2.345 151 S HA -0.153 4.317 4.470 -0.000 0.000 0.220 151 S C 1.798 176.389 174.600 -0.014 0.000 1.031 151 S CA 1.527 59.709 58.200 -0.029 0.000 0.996 151 S CB -0.146 63.039 63.200 -0.024 0.000 0.882 151 S HN 0.343 nan 8.310 nan 0.000 0.445 152 R N 1.700 122.194 120.500 -0.010 0.000 2.174 152 R HA -0.105 4.235 4.340 -0.000 0.000 0.253 152 R C 0.727 177.024 176.300 -0.006 0.000 1.165 152 R CA 1.298 57.395 56.100 -0.004 0.000 0.984 152 R CB -0.970 29.328 30.300 -0.002 0.000 0.873 152 R HN 0.363 nan 8.270 nan 0.000 0.456 153 I N 0.000 120.564 120.570 -0.010 0.000 2.984 153 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 153 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 153 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 153 I HN 0.000 nan 8.210 nan 0.000 0.494