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 3lyb_1_B DATA FIRST_RESID 14 DATA SEQUENCE YAAWRRAGDF IFLSGIIPVN PLTGTIVNGF QDVPEPVREL LGATGEFSTD DATA SEQUENCE AKQGPILAQS WYVLESIRRT VASAGGQXSD VIKLVQYFRN LDHFPYYSRV DATA SEQUENCE RKLFYPDQPP VSTVVQVSEX LPDATVLIEV EATVWLP 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 14 Y HA 0.000 nan 4.550 nan 0.000 0.201 14 Y C 0.000 175.889 175.900 -0.019 0.000 1.272 14 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 14 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 15 A N 2.170 124.978 122.820 -0.019 0.000 2.271 15 A HA 0.837 5.157 4.320 0.000 0.000 0.317 15 A C 1.408 178.988 177.584 -0.006 0.000 1.245 15 A CA 0.198 52.207 52.037 -0.047 0.000 0.857 15 A CB 0.674 19.630 19.000 -0.074 0.000 1.175 15 A HN 2.696 nan 8.150 nan 0.000 0.512 16 A N 3.438 126.251 122.820 -0.012 0.000 1.869 16 A HA 0.003 4.323 4.320 0.000 0.000 0.218 16 A C 1.023 178.745 177.584 0.231 0.000 1.203 16 A CA 1.921 54.018 52.037 0.100 0.000 0.638 16 A CB -0.538 18.544 19.000 0.138 0.000 0.831 16 A HN 1.392 nan 8.150 nan 0.000 0.450 17 W N -3.455 117.878 121.300 0.055 0.000 3.040 17 W HA 0.821 5.481 4.660 0.000 0.000 0.344 17 W C -0.721 175.854 176.519 0.093 0.000 1.201 17 W CA -1.220 56.174 57.345 0.082 0.000 1.119 17 W CB 1.072 30.573 29.460 0.069 0.000 1.478 17 W HN 0.204 nan 8.180 nan 0.000 0.586 18 R N 1.535 122.306 120.500 0.452 0.000 2.561 18 R HA 0.367 4.707 4.340 0.000 0.000 0.266 18 R C -1.506 175.077 176.300 0.472 0.000 1.091 18 R CA -0.561 55.708 56.100 0.282 0.000 0.927 18 R CB 2.003 32.410 30.300 0.179 0.000 1.240 18 R HN 0.671 nan 8.270 nan 0.000 0.449 19 R N 2.414 123.145 120.500 0.385 0.000 2.428 19 R HA 0.828 5.169 4.340 0.000 0.000 0.294 19 R C -1.342 175.147 176.300 0.314 0.000 1.000 19 R CA -0.202 56.117 56.100 0.366 0.000 0.960 19 R CB 1.516 32.006 30.300 0.317 0.000 1.076 19 R HN 0.660 nan 8.270 nan 0.000 0.475 20 A N 3.420 126.461 122.820 0.368 0.000 2.611 20 A HA 0.535 4.855 4.320 0.000 0.000 0.282 20 A C 0.196 178.001 177.584 0.368 0.000 1.114 20 A CA -0.045 52.198 52.037 0.343 0.000 0.800 20 A CB 0.789 20.029 19.000 0.399 0.000 1.325 20 A HN 1.124 nan 8.150 nan 0.000 0.411 21 G N 2.063 111.011 108.800 0.248 0.000 2.583 21 G HA2 -0.300 3.661 3.960 0.000 0.000 0.292 21 G HA3 -0.300 3.661 3.960 0.000 0.000 0.292 21 G C 0.337 175.327 174.900 0.151 0.000 1.203 21 G CA 0.684 45.913 45.100 0.214 0.000 0.987 21 G HN 0.741 nan 8.290 nan 0.000 0.554 22 D N 0.660 121.117 120.400 0.095 0.000 2.336 22 D HA 0.247 4.887 4.640 0.000 0.000 0.229 22 D C 0.410 176.534 176.300 -0.294 0.000 1.061 22 D CA 0.608 54.490 54.000 -0.196 0.000 0.875 22 D CB 0.019 40.607 40.800 -0.353 0.000 0.904 22 D HN 0.138 nan 8.370 nan 0.000 0.525 23 F N 0.288 120.282 119.950 0.073 0.000 2.458 23 F HA 0.462 4.989 4.527 0.000 0.000 0.330 23 F C 0.394 176.163 175.800 -0.052 0.000 1.082 23 F CA -0.878 57.109 58.000 -0.022 0.000 0.995 23 F CB 1.611 40.563 39.000 -0.079 0.000 1.170 23 F HN -0.347 nan 8.300 nan 0.000 0.478 24 I N 3.042 123.629 120.570 0.028 0.000 2.466 24 I HA 0.322 4.492 4.170 0.000 0.000 0.289 24 I C -1.259 174.809 176.117 -0.081 0.000 1.026 24 I CA -0.463 60.888 61.300 0.085 0.000 1.078 24 I CB 1.439 39.459 38.000 0.035 0.000 1.249 24 I HN 0.320 nan 8.210 nan 0.000 0.429 25 F N 6.417 126.513 119.950 0.244 0.000 2.427 25 F HA 0.494 5.021 4.527 0.000 0.000 0.346 25 F C -0.213 175.708 175.800 0.202 0.000 1.120 25 F CA -0.670 57.442 58.000 0.187 0.000 1.033 25 F CB 1.224 40.306 39.000 0.136 0.000 1.126 25 F HN 0.151 nan 8.300 nan 0.000 0.462 26 L N 2.247 123.652 121.223 0.303 0.000 2.334 26 L HA 0.393 4.733 4.340 0.000 0.000 0.277 26 L C 0.400 177.400 176.870 0.217 0.000 1.075 26 L CA -0.002 54.989 54.840 0.252 0.000 0.804 26 L CB 1.384 43.543 42.059 0.166 0.000 1.174 26 L HN 0.536 nan 8.230 nan 0.000 0.438 27 S N 0.948 116.755 115.700 0.179 0.000 2.568 27 S HA 0.272 4.742 4.470 0.000 0.000 0.282 27 S C 0.510 175.178 174.600 0.114 0.000 1.338 27 S CA -0.282 57.993 58.200 0.125 0.000 1.045 27 S CB 0.546 63.803 63.200 0.094 0.000 0.873 27 S HN 0.845 nan 8.310 nan 0.000 0.516 28 G N 1.723 110.584 108.800 0.101 0.000 2.265 28 G HA2 0.289 4.249 3.960 0.000 0.000 0.240 28 G HA3 0.289 4.249 3.960 0.000 0.000 0.240 28 G C -0.392 174.550 174.900 0.070 0.000 1.270 28 G CA -0.227 44.934 45.100 0.101 0.000 0.901 28 G HN 0.632 nan 8.290 nan 0.000 0.507 29 I N 2.127 122.736 120.570 0.065 0.000 2.412 29 I HA 0.432 4.602 4.170 0.000 0.000 0.296 29 I C 0.322 176.461 176.117 0.035 0.000 0.987 29 I CA -0.788 60.540 61.300 0.047 0.000 1.180 29 I CB 1.766 39.789 38.000 0.038 0.000 1.340 29 I HN 0.487 nan 8.210 nan 0.000 0.455 30 I N 4.122 124.714 120.570 0.036 0.000 2.797 30 I HA 0.556 4.726 4.170 0.000 0.000 0.307 30 I C -2.443 173.703 176.117 0.049 0.000 1.033 30 I CA -2.363 58.950 61.300 0.022 0.000 1.071 30 I CB 1.662 39.662 38.000 -0.001 0.000 1.255 30 I HN 0.283 nan 8.210 nan 0.000 0.445 31 P HA 0.111 nan 4.420 nan 0.000 0.230 31 P C -0.463 176.725 177.300 -0.186 0.000 1.791 31 P CA -0.001 63.090 63.100 -0.016 0.000 1.020 31 P CB -0.120 31.548 31.700 -0.053 0.000 1.977 32 V N -0.922 118.945 119.914 -0.077 0.000 2.581 32 V HA 0.531 4.651 4.120 0.000 0.000 0.303 32 V C 0.075 176.154 176.094 -0.025 0.000 1.041 32 V CA -1.221 61.020 62.300 -0.098 0.000 0.907 32 V CB 1.947 33.756 31.823 -0.023 0.000 0.994 32 V HN 0.029 nan 8.190 nan 0.000 0.442 33 N N 4.505 123.164 118.700 -0.068 0.000 2.452 33 N HA 0.272 5.012 4.740 0.000 0.000 0.266 33 N C -1.740 173.826 175.510 0.094 0.000 1.209 33 N CA -1.231 51.867 53.050 0.081 0.000 0.929 33 N CB 1.749 40.261 38.487 0.042 0.000 1.063 33 N HN 0.564 nan 8.380 nan 0.000 0.472 34 P HA -0.084 nan 4.420 nan 0.000 0.222 34 P C 1.383 178.722 177.300 0.065 0.000 1.147 34 P CA 0.937 64.088 63.100 0.086 0.000 0.790 34 P CB 0.270 32.022 31.700 0.087 0.000 0.780 35 L N -1.039 120.228 121.223 0.074 0.000 2.035 35 L HA 0.219 4.560 4.340 0.000 0.000 0.207 35 L C 2.745 179.640 176.870 0.042 0.000 1.173 35 L CA 2.486 57.360 54.840 0.056 0.000 0.852 35 L CB -2.470 39.628 42.059 0.065 0.000 0.946 35 L HN 0.089 nan 8.230 nan 0.000 0.483 36 T N -1.573 113.005 114.554 0.041 0.000 2.680 36 T HA 0.119 4.469 4.350 0.000 0.000 0.268 36 T C 2.604 177.312 174.700 0.015 0.000 1.033 36 T CA 3.757 65.872 62.100 0.025 0.000 1.152 36 T CB -1.075 67.805 68.868 0.021 0.000 0.859 36 T HN 2.573 nan 8.240 nan 0.000 0.452 37 G N 0.015 108.823 108.800 0.013 0.000 2.141 37 G HA2 -0.135 3.825 3.960 0.000 0.000 0.242 37 G HA3 -0.135 3.825 3.960 0.000 0.000 0.242 37 G C 0.264 175.154 174.900 -0.016 0.000 0.982 37 G CA 0.586 45.687 45.100 0.002 0.000 0.662 37 G HN 1.091 nan 8.290 nan 0.000 0.527 38 T N 1.891 116.430 114.554 -0.026 0.000 2.884 38 T HA 0.557 4.907 4.350 0.000 0.000 0.298 38 T C 0.796 175.441 174.700 -0.093 0.000 0.998 38 T CA -0.332 61.739 62.100 -0.049 0.000 1.124 38 T CB 1.756 70.596 68.868 -0.046 0.000 0.931 38 T HN 0.200 nan 8.240 nan 0.000 0.531 39 I N 3.136 123.653 120.570 -0.089 0.000 2.416 39 I HA 0.104 4.274 4.170 0.000 0.000 0.288 39 I C 0.577 176.604 176.117 -0.149 0.000 1.051 39 I CA -0.809 60.422 61.300 -0.117 0.000 1.375 39 I CB 0.379 38.332 38.000 -0.079 0.000 1.407 39 I HN 0.398 nan 8.210 nan 0.000 0.516 40 V N 8.255 128.031 119.914 -0.230 0.000 2.493 40 V HA -0.016 4.104 4.120 0.000 0.000 0.292 40 V C 1.286 177.299 176.094 -0.134 0.000 1.016 40 V CA 0.033 62.200 62.300 -0.222 0.000 1.097 40 V CB 0.027 31.654 31.823 -0.326 0.000 0.947 40 V HN 0.906 nan 8.190 nan 0.000 0.479 41 N N 3.382 122.019 118.700 -0.105 0.000 2.159 41 N HA 0.308 5.048 4.740 0.000 0.000 0.217 41 N C 0.223 175.654 175.510 -0.131 0.000 1.223 41 N CA 0.614 53.602 53.050 -0.103 0.000 0.896 41 N CB 1.813 40.255 38.487 -0.075 0.000 1.064 41 N HN 0.728 nan 8.380 nan 0.000 0.518 42 G N -0.166 108.553 108.800 -0.134 0.000 2.321 42 G HA2 0.250 4.211 3.960 0.000 0.000 0.296 42 G HA3 0.250 4.211 3.960 0.000 0.000 0.296 42 G C -0.689 174.136 174.900 -0.125 0.000 1.287 42 G CA -0.681 44.287 45.100 -0.219 0.000 0.846 42 G HN -0.139 nan 8.290 nan 0.000 0.508 43 F N 0.621 120.550 119.950 -0.036 0.000 2.154 43 F HA -0.098 4.429 4.527 0.000 0.000 0.301 43 F C 3.067 178.850 175.800 -0.029 0.000 1.087 43 F CA 1.890 59.866 58.000 -0.039 0.000 1.274 43 F CB -0.197 38.776 39.000 -0.046 0.000 1.009 43 F HN 0.278 nan 8.300 nan 0.000 0.485 44 Q N -0.036 119.868 119.800 0.175 0.000 2.376 44 Q HA -0.176 4.164 4.340 0.000 0.000 0.211 44 Q C 1.029 177.079 176.000 0.084 0.000 0.986 44 Q CA 1.229 57.094 55.803 0.104 0.000 0.886 44 Q CB -0.569 28.216 28.738 0.079 0.000 0.927 44 Q HN 0.507 nan 8.270 nan 0.000 0.457 45 D N 0.252 120.705 120.400 0.087 0.000 2.328 45 D HA 0.042 4.682 4.640 0.000 0.000 0.221 45 D C 0.597 177.007 176.300 0.182 0.000 1.072 45 D CA 0.141 54.202 54.000 0.103 0.000 0.850 45 D CB 0.709 41.536 40.800 0.045 0.000 0.922 45 D HN 0.102 nan 8.370 nan 0.000 0.516 46 V N -2.366 117.620 119.914 0.120 0.000 2.864 46 V HA 0.596 4.716 4.120 0.000 0.000 0.314 46 V C -2.869 173.167 176.094 -0.096 0.000 1.073 46 V CA -2.597 59.706 62.300 0.006 0.000 0.956 46 V CB 2.001 33.703 31.823 -0.202 0.000 1.023 46 V HN -0.332 nan 8.190 nan 0.000 0.435 47 P HA 0.070 nan 4.420 nan 0.000 0.263 47 P C 0.384 177.584 177.300 -0.168 0.000 1.168 47 P CA 0.544 63.562 63.100 -0.137 0.000 0.759 47 P CB 0.510 32.118 31.700 -0.153 0.000 0.782 48 E N 5.322 125.459 120.200 -0.104 0.000 2.070 48 E HA -0.191 4.160 4.350 0.000 0.000 0.197 48 E C -0.589 175.921 176.600 -0.149 0.000 1.004 48 E CA 2.135 58.468 56.400 -0.111 0.000 0.805 48 E CB -1.466 28.190 29.700 -0.073 0.000 0.744 48 E HN 0.589 nan 8.360 nan 0.000 0.451 49 P HA -0.016 nan 4.420 nan 0.000 0.236 49 P C 1.034 178.224 177.300 -0.183 0.000 1.177 49 P CA 0.653 63.670 63.100 -0.138 0.000 0.773 49 P CB 0.235 31.875 31.700 -0.099 0.000 0.878 50 V N 0.643 120.405 119.914 -0.253 0.000 2.626 50 V HA -0.182 3.938 4.120 0.000 0.000 0.252 50 V C 2.661 178.564 176.094 -0.319 0.000 1.067 50 V CA 1.506 63.583 62.300 -0.371 0.000 1.081 50 V CB -1.033 30.342 31.823 -0.746 0.000 0.686 50 V HN 0.098 nan 8.190 nan 0.000 0.468 51 R N 0.372 120.692 120.500 -0.300 0.000 2.082 51 R HA -0.222 4.118 4.340 0.000 0.000 0.234 51 R C 2.342 178.411 176.300 -0.385 0.000 1.136 51 R CA 1.913 57.771 56.100 -0.403 0.000 0.935 51 R CB -0.362 29.621 30.300 -0.529 0.000 0.842 51 R HN 0.405 nan 8.270 nan 0.000 0.430 52 E N 0.826 120.855 120.200 -0.284 0.000 2.347 52 E HA -0.105 4.245 4.350 0.000 0.000 0.196 52 E C 1.560 178.084 176.600 -0.128 0.000 1.008 52 E CA 0.385 56.664 56.400 -0.202 0.000 0.852 52 E CB -0.005 29.601 29.700 -0.157 0.000 0.783 52 E HN 0.129 nan 8.360 nan 0.000 0.505 53 L N -0.188 120.958 121.223 -0.129 0.000 2.291 53 L HA 0.073 4.413 4.340 0.000 0.000 0.214 53 L C 1.476 178.330 176.870 -0.028 0.000 1.120 53 L CA 1.261 56.051 54.840 -0.082 0.000 0.799 53 L CB 0.011 42.008 42.059 -0.104 0.000 0.925 53 L HN 0.223 nan 8.230 nan 0.000 0.446 54 L N -0.925 120.290 121.223 -0.013 0.000 2.558 54 L HA 0.332 4.672 4.340 0.000 0.000 0.225 54 L C 1.349 178.302 176.870 0.139 0.000 1.128 54 L CA 0.553 55.461 54.840 0.114 0.000 0.868 54 L CB -0.399 41.802 42.059 0.237 0.000 1.006 54 L HN 0.421 nan 8.230 nan 0.000 0.454 55 G N 0.201 109.028 108.800 0.044 0.000 2.135 55 G HA2 -0.167 3.793 3.960 0.000 0.000 0.183 55 G HA3 -0.167 3.793 3.960 0.000 0.000 0.183 55 G C 0.344 175.269 174.900 0.041 0.000 1.004 55 G CA -0.236 44.897 45.100 0.054 0.000 0.677 55 G HN 0.426 nan 8.290 nan 0.000 0.512 56 A N 0.134 122.873 122.820 -0.135 0.000 2.531 56 A HA 0.588 4.908 4.320 0.000 0.000 0.236 56 A C 1.611 179.118 177.584 -0.129 0.000 1.062 56 A CA 1.765 53.626 52.037 -0.295 0.000 0.760 56 A CB 0.261 18.700 19.000 -0.935 0.000 0.995 56 A HN 1.635 nan 8.150 nan 0.000 0.501 57 T N -1.250 113.278 114.554 -0.043 0.000 2.990 57 T HA 0.451 4.801 4.350 0.000 0.000 0.250 57 T C 1.407 176.097 174.700 -0.016 0.000 1.041 57 T CA 1.004 63.098 62.100 -0.010 0.000 1.010 57 T CB 0.261 69.151 68.868 0.036 0.000 1.003 57 T HN 2.417 nan 8.240 nan 0.000 0.499 58 G N 1.371 110.157 108.800 -0.023 0.000 2.241 58 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 58 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 58 G C -0.139 174.797 174.900 0.059 0.000 0.998 58 G CA -0.016 45.085 45.100 0.002 0.000 0.621 58 G HN 0.641 nan 8.290 nan 0.000 0.519 59 E N -0.052 120.189 120.200 0.069 0.000 2.344 59 E HA 0.440 4.790 4.350 0.000 0.000 0.270 59 E C 0.976 177.659 176.600 0.138 0.000 1.021 59 E CA -0.508 55.955 56.400 0.104 0.000 0.887 59 E CB 0.515 30.264 29.700 0.082 0.000 0.997 59 E HN 0.236 nan 8.360 nan 0.000 0.429 60 F N 2.903 122.879 119.950 0.043 0.000 2.075 60 F HA -0.221 4.306 4.527 0.000 0.000 0.297 60 F C 2.063 177.896 175.800 0.056 0.000 1.113 60 F CA 1.813 59.842 58.000 0.048 0.000 1.218 60 F CB -0.117 38.904 39.000 0.034 0.000 0.984 60 F HN 0.362 nan 8.300 nan 0.000 0.472 61 S N -0.596 115.053 115.700 -0.085 0.000 2.387 61 S HA -0.137 4.333 4.470 0.000 0.000 0.226 61 S C 1.932 176.457 174.600 -0.126 0.000 1.026 61 S CA 1.551 59.653 58.200 -0.165 0.000 0.972 61 S CB -0.517 62.704 63.200 0.034 0.000 0.814 61 S HN 0.480 nan 8.310 nan 0.000 0.477 62 T N 2.085 116.622 114.554 -0.029 0.000 2.746 62 T HA -0.088 4.262 4.350 0.000 0.000 0.267 62 T C 1.348 176.055 174.700 0.012 0.000 1.039 62 T CA 1.343 63.454 62.100 0.018 0.000 1.142 62 T CB -0.429 68.479 68.868 0.067 0.000 0.866 62 T HN 0.267 nan 8.240 nan 0.000 0.444 63 D N 1.112 121.523 120.400 0.019 0.000 2.178 63 D HA 0.072 4.712 4.640 0.000 0.000 0.202 63 D C 2.300 178.553 176.300 -0.079 0.000 0.974 63 D CA 0.964 55.046 54.000 0.136 0.000 0.841 63 D CB -0.412 40.538 40.800 0.251 0.000 0.953 63 D HN 0.377 nan 8.370 nan 0.000 0.478 64 A N 1.020 123.686 122.820 -0.257 0.000 1.902 64 A HA -0.177 4.143 4.320 0.000 0.000 0.217 64 A C 2.061 179.508 177.584 -0.229 0.000 1.181 64 A CA 1.279 53.128 52.037 -0.314 0.000 0.623 64 A CB -0.165 18.541 19.000 -0.490 0.000 0.818 64 A HN -0.006 nan 8.150 nan 0.000 0.443 65 K N -0.036 120.260 120.400 -0.174 0.000 2.062 65 K HA -0.135 4.185 4.320 0.000 0.000 0.205 65 K C 2.203 178.669 176.600 -0.223 0.000 1.051 65 K CA 1.799 58.007 56.287 -0.133 0.000 0.941 65 K CB -0.475 31.997 32.500 -0.047 0.000 0.719 65 K HN 0.909 nan 8.250 nan 0.000 0.440 66 Q N -0.775 118.881 119.800 -0.239 0.000 2.302 66 Q HA 0.092 4.432 4.340 0.000 0.000 0.202 66 Q C 2.004 177.669 176.000 -0.558 0.000 0.936 66 Q CA 0.975 56.517 55.803 -0.435 0.000 0.886 66 Q CB -0.446 28.234 28.738 -0.096 0.000 0.986 66 Q HN 0.121 nan 8.270 nan 0.000 0.487 67 G N 2.392 110.794 108.800 -0.663 0.000 2.513 67 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 67 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 67 G C -0.821 173.621 174.900 -0.763 0.000 1.160 67 G CA 1.019 45.380 45.100 -1.232 0.000 0.767 67 G HN 0.401 nan 8.290 nan 0.000 0.571 68 P HA 0.013 nan 4.420 nan 0.000 0.216 68 P C 1.919 179.035 177.300 -0.306 0.000 1.153 68 P CA 0.289 63.189 63.100 -0.335 0.000 0.844 68 P CB -0.000 31.547 31.700 -0.254 0.000 0.787 69 I N -1.001 119.328 120.570 -0.403 0.000 2.315 69 I HA -0.162 4.008 4.170 0.000 0.000 0.248 69 I C 1.930 177.964 176.117 -0.139 0.000 1.117 69 I CA 1.408 62.501 61.300 -0.346 0.000 1.404 69 I CB -1.012 36.643 38.000 -0.575 0.000 1.071 69 I HN -0.187 nan 8.210 nan 0.000 0.419 70 L N 0.157 121.275 121.223 -0.176 0.000 2.005 70 L HA -0.153 4.187 4.340 0.000 0.000 0.207 70 L C 2.696 179.630 176.870 0.108 0.000 1.072 70 L CA 1.445 56.297 54.840 0.021 0.000 0.744 70 L CB -1.059 41.024 42.059 0.040 0.000 0.895 70 L HN 0.278 nan 8.230 nan 0.000 0.433 71 A N -0.505 122.301 122.820 -0.023 0.000 1.883 71 A HA -0.266 4.054 4.320 0.000 0.000 0.217 71 A C 2.218 179.948 177.584 0.243 0.000 1.186 71 A CA 1.729 53.844 52.037 0.130 0.000 0.624 71 A CB -0.548 18.439 19.000 -0.023 0.000 0.822 71 A HN 0.492 nan 8.150 nan 0.000 0.444 72 Q N -0.411 119.441 119.800 0.088 0.000 2.119 72 Q HA -0.105 4.236 4.340 0.000 0.000 0.201 72 Q C 2.476 178.569 176.000 0.154 0.000 0.972 72 Q CA 1.624 57.480 55.803 0.089 0.000 0.847 72 Q CB -0.182 28.541 28.738 -0.025 0.000 0.903 72 Q HN 0.672 nan 8.270 nan 0.000 0.433 73 S N 0.368 116.168 115.700 0.167 0.000 2.356 73 S HA -0.177 4.294 4.470 0.000 0.000 0.223 73 S C 1.242 175.943 174.600 0.169 0.000 1.032 73 S CA 1.183 59.505 58.200 0.204 0.000 1.005 73 S CB -0.417 62.946 63.200 0.272 0.000 0.867 73 S HN 0.540 nan 8.310 nan 0.000 0.449 74 W N 1.259 122.628 121.300 0.115 0.000 2.354 74 W HA -0.190 4.470 4.660 0.000 0.000 0.315 74 W C 2.047 178.643 176.519 0.127 0.000 1.206 74 W CA 1.239 58.677 57.345 0.155 0.000 1.290 74 W CB -0.820 28.765 29.460 0.209 0.000 1.152 74 W HN 0.311 nan 8.180 nan 0.000 0.489 75 Y N 0.297 120.642 120.300 0.075 0.000 2.193 75 Y HA -0.311 4.239 4.550 0.000 0.000 0.285 75 Y C 2.350 178.077 175.900 -0.289 0.000 1.166 75 Y CA 2.663 60.653 58.100 -0.183 0.000 1.181 75 Y CB -0.577 37.947 38.460 0.107 0.000 0.976 75 Y HN -0.135 nan 8.280 nan 0.000 0.520 76 V N -0.366 119.534 119.914 -0.023 0.000 2.346 76 V HA -0.275 3.845 4.120 0.000 0.000 0.244 76 V C 2.255 178.194 176.094 -0.258 0.000 1.037 76 V CA 1.709 63.967 62.300 -0.070 0.000 1.029 76 V CB -0.536 31.287 31.823 -0.001 0.000 0.663 76 V HN 0.377 nan 8.190 nan 0.000 0.454 77 L N -0.031 120.942 121.223 -0.417 0.000 2.046 77 L HA -0.208 4.133 4.340 0.000 0.000 0.208 77 L C 2.627 179.006 176.870 -0.818 0.000 1.077 77 L CA 1.966 56.343 54.840 -0.771 0.000 0.747 77 L CB -0.519 40.744 42.059 -1.326 0.000 0.896 77 L HN 0.392 nan 8.230 nan 0.000 0.432 78 E N 0.014 119.760 120.200 -0.757 0.000 2.110 78 E HA -0.169 4.181 4.350 0.000 0.000 0.193 78 E C 2.161 178.517 176.600 -0.406 0.000 0.988 78 E CA 1.523 57.621 56.400 -0.504 0.000 0.804 78 E CB -0.006 29.097 29.700 -0.995 0.000 0.745 78 E HN 0.254 nan 8.360 nan 0.000 0.458 79 S N -0.060 115.382 115.700 -0.430 0.000 2.359 79 S HA -0.144 4.326 4.470 0.000 0.000 0.224 79 S C 1.926 176.424 174.600 -0.170 0.000 1.035 79 S CA 1.304 59.346 58.200 -0.263 0.000 1.018 79 S CB -0.352 62.742 63.200 -0.177 0.000 0.876 79 S HN 0.302 nan 8.310 nan 0.000 0.448 80 I N 1.022 121.484 120.570 -0.180 0.000 2.127 80 I HA -0.247 3.923 4.170 0.000 0.000 0.241 80 I C 2.752 178.794 176.117 -0.124 0.000 1.075 80 I CA 1.354 62.578 61.300 -0.126 0.000 1.334 80 I CB -0.309 37.618 38.000 -0.123 0.000 1.040 80 I HN 0.210 nan 8.210 nan 0.000 0.405 81 R N 0.792 121.211 120.500 -0.136 0.000 2.115 81 R HA -0.236 4.104 4.340 0.000 0.000 0.239 81 R C 2.520 178.762 176.300 -0.096 0.000 1.133 81 R CA 1.983 58.033 56.100 -0.082 0.000 0.935 81 R CB -0.226 30.078 30.300 0.008 0.000 0.853 81 R HN 0.235 nan 8.270 nan 0.000 0.433 82 R N -0.864 119.572 120.500 -0.106 0.000 2.105 82 R HA -0.102 4.238 4.340 0.000 0.000 0.239 82 R C 2.277 178.525 176.300 -0.088 0.000 1.135 82 R CA 2.063 58.109 56.100 -0.091 0.000 0.967 82 R CB -0.265 29.979 30.300 -0.093 0.000 0.861 82 R HN 0.367 nan 8.270 nan 0.000 0.442 83 T N 0.311 114.809 114.554 -0.092 0.000 2.701 83 T HA -0.100 4.250 4.350 0.000 0.000 0.263 83 T C 1.940 176.487 174.700 -0.255 0.000 1.040 83 T CA 1.384 63.422 62.100 -0.103 0.000 1.147 83 T CB -0.263 68.582 68.868 -0.039 0.000 0.865 83 T HN -0.005 nan 8.240 nan 0.000 0.426 84 V N 1.882 121.662 119.914 -0.223 0.000 2.453 84 V HA -0.206 3.914 4.120 0.000 0.000 0.252 84 V C 2.837 178.779 176.094 -0.254 0.000 1.068 84 V CA 1.631 63.774 62.300 -0.262 0.000 1.070 84 V CB -1.248 30.479 31.823 -0.160 0.000 0.664 84 V HN 0.556 nan 8.190 nan 0.000 0.461 85 A N 0.484 123.195 122.820 -0.181 0.000 1.897 85 A HA -0.147 4.173 4.320 0.000 0.000 0.215 85 A C 2.370 179.864 177.584 -0.149 0.000 1.181 85 A CA 1.660 53.613 52.037 -0.140 0.000 0.620 85 A CB -0.657 18.288 19.000 -0.092 0.000 0.821 85 A HN 0.678 nan 8.150 nan 0.000 0.443 86 S N -0.875 114.733 115.700 -0.153 0.000 2.723 86 S HA 0.377 4.847 4.470 0.000 0.000 0.231 86 S C 0.918 175.416 174.600 -0.170 0.000 0.967 86 S CA 0.845 58.996 58.200 -0.081 0.000 0.958 86 S CB -0.241 62.985 63.200 0.045 0.000 0.778 86 S HN 1.058 nan 8.310 nan 0.000 0.537 87 A N -0.953 121.644 122.820 -0.371 0.000 2.671 87 A HA 0.684 5.004 4.320 0.000 0.000 0.265 87 A C 1.325 178.741 177.584 -0.279 0.000 1.148 87 A CA 0.247 51.987 52.037 -0.495 0.000 0.977 87 A CB -0.194 18.097 19.000 -1.182 0.000 1.242 87 A HN 1.436 nan 8.150 nan 0.000 0.591 88 G N -1.145 107.536 108.800 -0.199 0.000 2.213 88 G HA2 0.018 3.978 3.960 0.000 0.000 0.236 88 G HA3 0.018 3.978 3.960 0.000 0.000 0.236 88 G C 0.833 175.648 174.900 -0.141 0.000 0.991 88 G CA 0.191 45.208 45.100 -0.139 0.000 0.629 88 G HN 1.517 nan 8.290 nan 0.000 0.517 89 G N -0.352 108.344 108.800 -0.174 0.000 2.522 89 G HA2 0.691 4.652 3.960 0.000 0.000 0.304 89 G HA3 0.691 4.652 3.960 0.000 0.000 0.304 89 G C 0.033 174.864 174.900 -0.115 0.000 1.210 89 G CA 0.322 45.335 45.100 -0.145 0.000 0.960 89 G HN 0.898 nan 8.290 nan 0.000 0.497 93 D N 1.858 122.314 120.400 0.093 0.000 2.360 93 D HA 0.178 4.819 4.640 0.000 0.000 0.210 93 D C 0.219 176.586 176.300 0.112 0.000 1.047 93 D CA 0.367 54.420 54.000 0.088 0.000 0.854 93 D CB 0.621 41.421 40.800 -0.000 0.000 0.936 93 D HN 0.323 nan 8.370 nan 0.000 0.514 94 V N 3.402 123.399 119.914 0.138 0.000 2.364 94 V HA 0.018 4.138 4.120 0.000 0.000 0.252 94 V C 1.709 177.901 176.094 0.164 0.000 1.075 94 V CA 0.003 62.395 62.300 0.154 0.000 1.033 94 V CB -0.230 31.716 31.823 0.206 0.000 1.116 94 V HN 0.094 nan 8.190 nan 0.000 0.488 95 I N 1.242 121.883 120.570 0.119 0.000 3.030 95 I HA 0.307 4.477 4.170 0.000 0.000 0.270 95 I C 0.948 177.080 176.117 0.026 0.000 1.211 95 I CA 0.788 62.130 61.300 0.071 0.000 1.479 95 I CB 0.060 38.107 38.000 0.078 0.000 1.105 95 I HN 0.369 nan 8.210 nan 0.000 0.447 96 K N 2.114 122.541 120.400 0.045 0.000 2.397 96 K HA 0.635 4.955 4.320 0.000 0.000 0.253 96 K C -1.606 175.015 176.600 0.035 0.000 0.932 96 K CA -0.668 55.634 56.287 0.026 0.000 0.795 96 K CB 1.968 34.491 32.500 0.039 0.000 1.159 96 K HN 0.188 nan 8.250 nan 0.000 0.424 97 L N 3.904 125.137 121.223 0.017 0.000 2.362 97 L HA 0.494 4.834 4.340 0.000 0.000 0.275 97 L C -0.755 176.109 176.870 -0.010 0.000 0.998 97 L CA -1.314 53.544 54.840 0.030 0.000 0.820 97 L CB 2.152 44.248 42.059 0.062 0.000 1.270 97 L HN 0.298 nan 8.230 nan 0.000 0.415 98 V N 2.884 122.774 119.914 -0.041 0.000 2.347 98 V HA 0.350 4.470 4.120 0.000 0.000 0.280 98 V C -0.401 175.502 176.094 -0.318 0.000 1.021 98 V CA -0.544 61.642 62.300 -0.191 0.000 0.847 98 V CB 1.477 33.185 31.823 -0.192 0.000 0.990 98 V HN 0.745 nan 8.190 nan 0.000 0.444 99 Q N 4.123 123.709 119.800 -0.357 0.000 2.333 99 Q HA 0.577 4.917 4.340 0.000 0.000 0.268 99 Q C -1.666 174.131 176.000 -0.338 0.000 1.007 99 Q CA -0.395 55.213 55.803 -0.324 0.000 0.810 99 Q CB 2.237 30.854 28.738 -0.201 0.000 1.264 99 Q HN 0.705 nan 8.270 nan 0.000 0.452 100 Y N 2.024 122.248 120.300 -0.126 0.000 2.328 100 Y HA 0.509 5.059 4.550 0.000 0.000 0.337 100 Y C -0.725 175.091 175.900 -0.139 0.000 0.966 100 Y CA -0.719 57.367 58.100 -0.024 0.000 1.136 100 Y CB 0.815 39.254 38.460 -0.036 0.000 1.170 100 Y HN 0.500 nan 8.280 nan 0.000 0.470 101 F N 1.487 121.512 119.950 0.126 0.000 2.522 101 F HA 0.520 5.047 4.527 0.000 0.000 0.324 101 F C 1.248 177.113 175.800 0.108 0.000 1.077 101 F CA -1.154 56.911 58.000 0.109 0.000 0.944 101 F CB 1.799 40.865 39.000 0.110 0.000 1.175 101 F HN 0.414 nan 8.300 nan 0.000 0.468 102 R N 0.431 121.110 120.500 0.297 0.000 2.193 102 R HA 0.009 4.349 4.340 0.000 0.000 0.213 102 R C -0.085 176.325 176.300 0.183 0.000 1.055 102 R CA 0.752 56.973 56.100 0.202 0.000 0.995 102 R CB 0.016 30.412 30.300 0.159 0.000 0.893 102 R HN 0.432 nan 8.270 nan 0.000 0.459 103 N N -0.005 118.848 118.700 0.256 0.000 2.655 103 N HA 0.057 4.798 4.740 0.000 0.000 0.277 103 N C 0.118 175.647 175.510 0.031 0.000 1.177 103 N CA -0.120 52.960 53.050 0.051 0.000 0.882 103 N CB 1.160 39.530 38.487 -0.195 0.000 1.481 103 N HN -0.070 nan 8.380 nan 0.000 0.547 104 L N 1.145 122.328 121.223 -0.067 0.000 2.549 104 L HA -0.054 4.286 4.340 0.000 0.000 0.230 104 L C 0.825 177.639 176.870 -0.093 0.000 1.162 104 L CA 0.631 55.337 54.840 -0.223 0.000 0.834 104 L CB 0.018 41.921 42.059 -0.259 0.000 0.947 104 L HN 0.420 nan 8.230 nan 0.000 0.452 105 D N -0.833 119.526 120.400 -0.069 0.000 2.310 105 D HA -0.151 4.489 4.640 0.000 0.000 0.212 105 D C 1.716 178.109 176.300 0.156 0.000 0.965 105 D CA 1.097 55.094 54.000 -0.005 0.000 0.879 105 D CB -0.105 40.663 40.800 -0.052 0.000 0.921 105 D HN 0.497 nan 8.370 nan 0.000 0.510 106 H N -1.402 117.809 119.070 0.235 0.000 2.551 106 H HA 0.022 4.578 4.556 0.000 0.000 0.266 106 H C 1.501 177.082 175.328 0.422 0.000 0.977 106 H CA -0.304 55.996 56.048 0.421 0.000 1.163 106 H CB 0.151 30.181 29.762 0.447 0.000 1.381 106 H HN 0.040 nan 8.280 nan 0.000 0.581 107 F N 2.515 122.539 119.950 0.123 0.000 2.095 107 F HA -0.112 4.415 4.527 0.000 0.000 0.298 107 F C -0.938 174.978 175.800 0.193 0.000 1.104 107 F CA 0.680 58.698 58.000 0.030 0.000 1.232 107 F CB -0.947 37.914 39.000 -0.232 0.000 0.987 107 F HN 0.057 nan 8.300 nan 0.000 0.475 108 P HA -0.220 nan 4.420 nan 0.000 0.216 108 P C 1.219 178.409 177.300 -0.183 0.000 1.150 108 P CA 1.982 64.991 63.100 -0.152 0.000 0.843 108 P CB -0.341 31.247 31.700 -0.187 0.000 0.787 109 Y N -2.738 117.600 120.300 0.064 0.000 2.163 109 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 109 Y C 2.639 178.579 175.900 0.067 0.000 1.136 109 Y CA 1.276 59.425 58.100 0.082 0.000 1.147 109 Y CB -1.263 37.270 38.460 0.123 0.000 0.987 109 Y HN -0.062 nan 8.280 nan 0.000 0.509 110 Y N 0.105 120.499 120.300 0.158 0.000 2.145 110 Y HA -0.291 4.259 4.550 0.000 0.000 0.286 110 Y C 2.810 178.673 175.900 -0.063 0.000 1.145 110 Y CA 1.568 59.721 58.100 0.087 0.000 1.148 110 Y CB -0.735 37.874 38.460 0.248 0.000 0.981 110 Y HN 0.094 nan 8.280 nan 0.000 0.507 111 S N 0.296 115.784 115.700 -0.352 0.000 2.370 111 S HA -0.281 4.189 4.470 0.000 0.000 0.226 111 S C 2.321 176.807 174.600 -0.189 0.000 1.033 111 S CA 1.615 59.582 58.200 -0.387 0.000 1.011 111 S CB -0.606 62.278 63.200 -0.528 0.000 0.852 111 S HN 0.654 nan 8.310 nan 0.000 0.457 112 R N 0.346 120.779 120.500 -0.111 0.000 2.080 112 R HA -0.097 4.243 4.340 0.000 0.000 0.236 112 R C 2.077 178.380 176.300 0.005 0.000 1.137 112 R CA 2.196 58.282 56.100 -0.023 0.000 0.943 112 R CB -0.777 29.539 30.300 0.027 0.000 0.846 112 R HN 0.405 nan 8.270 nan 0.000 0.431 113 V N 1.292 121.206 119.914 0.001 0.000 2.343 113 V HA -0.227 3.893 4.120 0.000 0.000 0.247 113 V C 2.675 178.826 176.094 0.095 0.000 1.051 113 V CA 2.221 64.573 62.300 0.087 0.000 1.036 113 V CB -0.770 31.112 31.823 0.100 0.000 0.654 113 V HN 0.427 nan 8.190 nan 0.000 0.451 114 R N 0.179 120.577 120.500 -0.170 0.000 2.096 114 R HA -0.170 4.170 4.340 0.000 0.000 0.235 114 R C 2.423 178.838 176.300 0.192 0.000 1.127 114 R CA 1.507 57.570 56.100 -0.061 0.000 0.968 114 R CB -0.170 29.978 30.300 -0.253 0.000 0.861 114 R HN 0.473 nan 8.270 nan 0.000 0.440 115 K N 0.385 120.848 120.400 0.105 0.000 2.074 115 K HA -0.167 4.153 4.320 0.000 0.000 0.209 115 K C 1.954 178.626 176.600 0.120 0.000 1.048 115 K CA 1.644 58.005 56.287 0.122 0.000 0.926 115 K CB -0.231 32.306 32.500 0.062 0.000 0.713 115 K HN 0.250 nan 8.250 nan 0.000 0.444 116 L N -0.478 120.811 121.223 0.110 0.000 2.353 116 L HA -0.148 4.192 4.340 0.000 0.000 0.220 116 L C 1.557 178.319 176.870 -0.179 0.000 1.133 116 L CA 0.949 55.778 54.840 -0.019 0.000 0.798 116 L CB -0.287 41.750 42.059 -0.038 0.000 0.922 116 L HN 0.110 nan 8.230 nan 0.000 0.445 117 F N -2.399 117.507 119.950 -0.073 0.000 2.712 117 F HA 0.136 4.663 4.527 0.000 0.000 0.297 117 F C 0.269 175.797 175.800 -0.454 0.000 1.114 117 F CA -0.251 57.592 58.000 -0.261 0.000 1.305 117 F CB 0.440 39.230 39.000 -0.349 0.000 1.086 117 F HN -0.148 nan 8.300 nan 0.000 0.599 118 Y N 1.099 121.490 120.300 0.152 0.000 2.748 118 Y HA 0.313 4.863 4.550 0.000 0.000 0.359 118 Y C -1.832 174.097 175.900 0.050 0.000 1.030 118 Y CA -2.631 55.521 58.100 0.086 0.000 1.169 118 Y CB 0.153 38.663 38.460 0.082 0.000 1.127 118 Y HN -0.152 nan 8.280 nan 0.000 0.644 119 P HA -0.051 nan 4.420 nan 0.000 0.217 119 P C 0.344 177.692 177.300 0.079 0.000 1.154 119 P CA 1.283 64.425 63.100 0.071 0.000 0.841 119 P CB 0.871 32.581 31.700 0.017 0.000 0.788 120 D N 0.074 120.527 120.400 0.088 0.000 1.825 120 D HA -0.032 4.608 4.640 0.000 0.000 0.312 120 D C 1.050 177.409 176.300 0.097 0.000 1.066 120 D CA 0.686 54.733 54.000 0.079 0.000 0.826 120 D CB -0.727 40.113 40.800 0.067 0.000 1.144 120 D HN 0.124 nan 8.370 nan 0.000 0.392 121 Q N 2.138 121.999 119.800 0.103 0.000 2.390 121 Q HA 0.270 4.610 4.340 0.000 0.000 0.249 121 Q C -2.558 173.479 176.000 0.062 0.000 0.996 121 Q CA -1.674 54.172 55.803 0.073 0.000 0.899 121 Q CB 1.067 29.834 28.738 0.048 0.000 1.216 121 Q HN 0.073 nan 8.270 nan 0.000 0.465 122 P HA 0.168 nan 4.420 nan 0.000 0.271 122 P C -2.455 174.658 177.300 -0.311 0.000 1.233 122 P CA -0.611 62.367 63.100 -0.203 0.000 0.795 122 P CB -0.473 31.167 31.700 -0.100 0.000 0.936 123 P HA 0.180 nan 4.420 nan 0.000 0.281 123 P C -0.368 176.839 177.300 -0.155 0.000 1.281 123 P CA -0.605 62.306 63.100 -0.315 0.000 0.811 123 P CB 0.493 31.961 31.700 -0.388 0.000 1.154 124 V N 0.346 120.209 119.914 -0.085 0.000 2.901 124 V HA 0.210 4.331 4.120 0.000 0.000 0.307 124 V C 0.757 176.829 176.094 -0.036 0.000 1.084 124 V CA 1.128 63.400 62.300 -0.047 0.000 1.184 124 V CB 0.504 32.309 31.823 -0.029 0.000 0.941 124 V HN 0.724 nan 8.190 nan 0.000 0.493 125 S N 2.869 118.557 115.700 -0.019 0.000 2.614 125 S HA 0.581 5.051 4.470 0.000 0.000 0.275 125 S C -0.660 173.933 174.600 -0.012 0.000 1.161 125 S CA -0.509 57.693 58.200 0.002 0.000 0.969 125 S CB 1.688 64.913 63.200 0.042 0.000 1.059 125 S HN 0.813 nan 8.310 nan 0.000 0.482 126 T N 3.580 118.116 114.554 -0.030 0.000 2.841 126 T HA 0.659 5.010 4.350 0.000 0.000 0.283 126 T C -1.146 173.508 174.700 -0.076 0.000 1.000 126 T CA -0.507 61.554 62.100 -0.065 0.000 0.977 126 T CB 1.493 70.307 68.868 -0.091 0.000 0.979 126 T HN 0.479 nan 8.240 nan 0.000 0.446 127 V N 3.917 123.789 119.914 -0.070 0.000 2.488 127 V HA 0.659 4.779 4.120 0.000 0.000 0.293 127 V C -0.372 175.691 176.094 -0.052 0.000 1.027 127 V CA -0.845 61.441 62.300 -0.024 0.000 0.862 127 V CB 1.443 33.220 31.823 -0.076 0.000 1.008 127 V HN 0.830 nan 8.190 nan 0.000 0.428 128 V N 2.017 121.945 119.914 0.022 0.000 2.962 128 V HA 0.681 4.801 4.120 0.000 0.000 0.313 128 V C -0.632 175.570 176.094 0.180 0.000 1.099 128 V CA -0.868 61.467 62.300 0.058 0.000 0.971 128 V CB 1.977 33.842 31.823 0.069 0.000 1.028 128 V HN 0.861 nan 8.190 nan 0.000 0.430 129 Q N 2.077 121.945 119.800 0.113 0.000 2.322 129 Q HA 0.638 4.978 4.340 0.000 0.000 0.256 129 Q C -0.398 175.685 176.000 0.138 0.000 0.960 129 Q CA -0.474 55.418 55.803 0.147 0.000 0.934 129 Q CB 1.589 30.366 28.738 0.065 0.000 1.200 129 Q HN 1.160 nan 8.270 nan 0.000 0.435 130 V N 0.882 120.898 119.914 0.171 0.000 3.267 130 V HA 0.512 4.632 4.120 0.000 0.000 0.317 130 V C 0.525 176.665 176.094 0.078 0.000 1.131 130 V CA -0.214 62.154 62.300 0.113 0.000 1.031 130 V CB 1.577 33.465 31.823 0.108 0.000 1.159 130 V HN 0.816 nan 8.190 nan 0.000 0.454 131 S N -0.313 115.412 115.700 0.042 0.000 2.371 131 S HA 0.179 4.649 4.470 0.000 0.000 0.221 131 S C 0.545 175.160 174.600 0.026 0.000 1.036 131 S CA 1.154 59.372 58.200 0.030 0.000 0.965 131 S CB -0.208 63.000 63.200 0.014 0.000 0.845 131 S HN 0.879 nan 8.310 nan 0.000 0.475 135 P HA 0.103 nan 4.420 nan 0.000 0.257 135 P C -0.833 176.455 177.300 -0.021 0.000 1.241 135 P CA 0.667 63.753 63.100 -0.022 0.000 0.816 135 P CB 0.336 32.024 31.700 -0.019 0.000 1.150 136 D N -2.296 118.091 120.400 -0.021 0.000 2.692 136 D HA 0.361 5.001 4.640 0.000 0.000 0.303 136 D C 0.547 176.838 176.300 -0.014 0.000 1.278 136 D CA -0.615 53.375 54.000 -0.017 0.000 0.852 136 D CB 0.121 40.912 40.800 -0.015 0.000 1.375 136 D HN -0.189 nan 8.370 nan 0.000 0.453 137 A N -0.618 122.198 122.820 -0.008 0.000 2.121 137 A HA 0.009 4.329 4.320 0.000 0.000 0.218 137 A C 1.815 179.401 177.584 0.003 0.000 1.154 137 A CA 2.096 54.134 52.037 0.001 0.000 0.679 137 A CB -1.291 17.713 19.000 0.006 0.000 0.795 137 A HN 0.759 nan 8.150 nan 0.000 0.458 138 T N -2.894 111.655 114.554 -0.008 0.000 3.113 138 T HA 0.114 4.464 4.350 0.000 0.000 0.263 138 T C 0.483 175.168 174.700 -0.025 0.000 1.143 138 T CA 0.542 62.632 62.100 -0.016 0.000 1.090 138 T CB -0.620 68.232 68.868 -0.027 0.000 0.922 138 T HN -0.010 nan 8.240 nan 0.000 0.521 139 V N 2.586 122.487 119.914 -0.023 0.000 2.427 139 V HA 0.275 4.395 4.120 0.000 0.000 0.268 139 V C 1.145 177.229 176.094 -0.016 0.000 1.046 139 V CA -0.228 62.053 62.300 -0.032 0.000 0.970 139 V CB 0.758 32.560 31.823 -0.034 0.000 1.001 139 V HN 0.481 nan 8.190 nan 0.000 0.476 140 L N 5.612 126.817 121.223 -0.031 0.000 2.513 140 L HA 0.446 4.786 4.340 0.000 0.000 0.222 140 L C 0.298 177.138 176.870 -0.051 0.000 1.096 140 L CA 0.570 55.414 54.840 0.006 0.000 0.857 140 L CB 0.368 42.397 42.059 -0.050 0.000 1.026 140 L HN 0.542 nan 8.230 nan 0.000 0.469 141 I N -0.351 120.134 120.570 -0.141 0.000 2.722 141 I HA 0.325 4.495 4.170 0.000 0.000 0.292 141 I C -1.306 174.700 176.117 -0.185 0.000 1.267 141 I CA -0.218 60.886 61.300 -0.326 0.000 1.036 141 I CB 2.243 39.996 38.000 -0.412 0.000 1.281 141 I HN 0.037 nan 8.210 nan 0.000 0.423 142 E N 6.605 126.709 120.200 -0.161 0.000 2.278 142 E HA 0.688 5.038 4.350 0.000 0.000 0.272 142 E C -2.098 174.519 176.600 0.028 0.000 0.890 142 E CA -0.683 55.703 56.400 -0.022 0.000 0.770 142 E CB 2.027 31.746 29.700 0.032 0.000 1.212 142 E HN 0.447 nan 8.360 nan 0.000 0.415 143 V N 3.699 123.624 119.914 0.019 0.000 2.513 143 V HA 0.401 4.521 4.120 0.000 0.000 0.299 143 V C -0.298 175.848 176.094 0.086 0.000 1.035 143 V CA -0.743 61.572 62.300 0.026 0.000 0.889 143 V CB 1.625 33.459 31.823 0.017 0.000 0.988 143 V HN 0.748 nan 8.190 nan 0.000 0.440 144 E N 2.878 123.140 120.200 0.103 0.000 2.171 144 E HA 0.731 5.081 4.350 0.000 0.000 0.271 144 E C -0.878 175.782 176.600 0.101 0.000 0.916 144 E CA -0.638 55.841 56.400 0.132 0.000 0.774 144 E CB 1.881 31.701 29.700 0.200 0.000 1.128 144 E HN 0.853 nan 8.360 nan 0.000 0.403 145 A N 3.363 126.248 122.820 0.108 0.000 2.342 145 A HA 0.620 4.941 4.320 0.000 0.000 0.323 145 A C -0.710 176.931 177.584 0.096 0.000 1.125 145 A CA -0.573 51.518 52.037 0.091 0.000 0.785 145 A CB 1.816 20.858 19.000 0.070 0.000 1.221 145 A HN 0.562 nan 8.150 nan 0.000 0.463 146 T N 1.550 116.143 114.554 0.064 0.000 2.824 146 T HA 0.571 4.921 4.350 0.000 0.000 0.282 146 T C -0.538 174.173 174.700 0.019 0.000 0.993 146 T CA -0.363 61.729 62.100 -0.012 0.000 0.967 146 T CB 1.345 70.189 68.868 -0.040 0.000 0.960 146 T HN 0.528 nan 8.240 nan 0.000 0.441 147 V N 2.520 122.424 119.914 -0.017 0.000 2.459 147 V HA 0.516 4.636 4.120 0.000 0.000 0.295 147 V C -1.027 175.128 176.094 0.102 0.000 1.029 147 V CA -1.110 61.211 62.300 0.036 0.000 0.874 147 V CB 1.761 33.559 31.823 -0.040 0.000 0.985 147 V HN 0.921 nan 8.190 nan 0.000 0.438 148 W N 6.514 127.728 121.300 -0.142 0.000 2.329 148 W HA 0.760 5.420 4.660 0.000 0.000 0.312 148 W C -1.155 175.213 176.519 -0.252 0.000 1.054 148 W CA -0.962 56.167 57.345 -0.359 0.000 1.245 148 W CB 1.435 30.663 29.460 -0.386 0.000 1.255 148 W HN 0.454 nan 8.180 nan 0.000 0.436 149 L N 9.966 130.806 121.223 -0.639 0.000 2.564 149 L HA 0.397 4.737 4.340 0.000 0.000 0.259 149 L C -2.235 174.281 176.870 -0.590 0.000 1.101 149 L CA -1.565 52.949 54.840 -0.543 0.000 0.900 149 L CB 0.620 42.502 42.059 -0.296 0.000 1.110 149 L HN 0.245 nan 8.230 nan 0.000 0.468 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.770 63.100 -0.549 0.000 0.800 150 P CB 0.000 31.350 31.700 -0.584 0.000 0.726