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 1lod_1_C DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQQNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNAAT NVLTVSLTYP 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.728 174.700 0.047 0.000 1.109 1 T CA 0.000 62.120 62.100 0.034 0.000 1.349 1 T CB 0.000 68.886 68.868 0.030 0.000 0.612 2 E N 1.378 121.611 120.200 0.055 0.000 2.256 2 E HA 0.672 5.021 4.350 -0.001 0.000 0.268 2 E C -0.696 175.950 176.600 0.075 0.000 0.877 2 E CA -0.978 55.468 56.400 0.076 0.000 0.757 2 E CB 2.204 31.973 29.700 0.115 0.000 1.183 2 E HN 0.711 nan 8.360 nan 0.000 0.418 3 T N -0.791 113.807 114.554 0.074 0.000 2.906 3 T HA 0.646 4.995 4.350 -0.001 0.000 0.295 3 T C -0.410 174.341 174.700 0.085 0.000 1.061 3 T CA -0.680 61.465 62.100 0.075 0.000 1.000 3 T CB 1.902 70.804 68.868 0.057 0.000 1.103 3 T HN 0.200 nan 8.240 nan 0.000 0.486 4 T N 2.129 116.737 114.554 0.090 0.000 2.881 4 T HA 0.734 5.083 4.350 -0.001 0.000 0.290 4 T C -0.903 173.840 174.700 0.072 0.000 1.000 4 T CA -0.660 61.506 62.100 0.110 0.000 0.978 4 T CB 1.614 70.569 68.868 0.145 0.000 0.997 4 T HN 0.832 nan 8.240 nan 0.000 0.443 5 S N 2.220 117.964 115.700 0.073 0.000 2.564 5 S HA 0.928 5.398 4.470 -0.001 0.000 0.274 5 S C -1.357 173.279 174.600 0.059 0.000 1.124 5 S CA -0.990 57.197 58.200 -0.021 0.000 0.869 5 S CB 1.457 64.639 63.200 -0.030 0.000 1.105 5 S HN 0.767 nan 8.310 nan 0.000 0.472 6 F N -1.192 118.668 119.950 -0.149 0.000 2.741 6 F HA 0.862 5.389 4.527 -0.001 0.000 0.311 6 F C -0.970 174.766 175.800 -0.106 0.000 1.149 6 F CA -0.887 57.032 58.000 -0.135 0.000 0.930 6 F CB 0.964 39.813 39.000 -0.252 0.000 1.312 6 F HN 0.623 nan 8.300 nan 0.000 0.450 7 S N 1.011 116.781 115.700 0.117 0.000 2.541 7 S HA 0.862 5.332 4.470 -0.001 0.000 0.271 7 S C -1.471 173.170 174.600 0.069 0.000 1.133 7 S CA -0.755 57.461 58.200 0.028 0.000 0.876 7 S CB 1.873 65.048 63.200 -0.042 0.000 1.105 7 S HN 0.818 nan 8.310 nan 0.000 0.470 8 I N 1.881 122.438 120.570 -0.021 0.000 2.503 8 I HA 0.299 4.468 4.170 -0.001 0.000 0.282 8 I C 0.594 176.525 176.117 -0.310 0.000 1.059 8 I CA -0.542 60.620 61.300 -0.230 0.000 1.081 8 I CB 2.086 39.809 38.000 -0.461 0.000 1.210 8 I HN 0.746 nan 8.210 nan 0.000 0.450 9 T N 3.732 118.163 114.554 -0.204 0.000 2.942 9 T HA 0.108 4.457 4.350 -0.001 0.000 0.265 9 T C 0.616 175.236 174.700 -0.133 0.000 1.062 9 T CA 1.275 63.300 62.100 -0.125 0.000 1.139 9 T CB 0.061 68.890 68.868 -0.066 0.000 0.883 9 T HN 0.388 nan 8.240 nan 0.000 0.468 10 K N 0.249 120.528 120.400 -0.202 0.000 2.525 10 K HA 0.413 4.732 4.320 -0.001 0.000 0.254 10 K C -1.796 174.707 176.600 -0.162 0.000 0.934 10 K CA -0.570 55.668 56.287 -0.081 0.000 0.802 10 K CB 1.854 34.352 32.500 -0.004 0.000 1.295 10 K HN 0.009 nan 8.250 nan 0.000 0.433 11 F N 0.735 120.721 119.950 0.061 0.000 2.394 11 F HA 0.414 4.940 4.527 -0.002 0.000 0.340 11 F C 1.208 177.042 175.800 0.058 0.000 1.105 11 F CA -0.113 57.930 58.000 0.073 0.000 1.124 11 F CB 1.548 40.596 39.000 0.080 0.000 1.145 11 F HN 0.537 nan 8.300 nan 0.000 0.505 12 G N 2.353 111.290 108.800 0.227 0.000 2.521 12 G HA2 0.420 4.379 3.960 -0.001 0.000 0.323 12 G HA3 0.420 4.379 3.960 -0.001 0.000 0.323 12 G C -1.992 172.991 174.900 0.138 0.000 1.211 12 G CA -1.410 43.776 45.100 0.144 0.000 0.979 12 G HN 0.409 nan 8.290 nan 0.000 0.490 13 P HA -0.022 nan 4.420 nan 0.000 0.226 13 P C -0.121 177.214 177.300 0.058 0.000 1.153 13 P CA 1.083 64.222 63.100 0.066 0.000 0.777 13 P CB 0.486 32.218 31.700 0.054 0.000 0.794 14 D N -0.007 120.440 120.400 0.079 0.000 2.404 14 D HA 0.177 4.817 4.640 -0.001 0.000 0.267 14 D C -0.750 175.625 176.300 0.125 0.000 1.194 14 D CA -0.427 53.623 54.000 0.082 0.000 0.910 14 D CB 0.112 40.944 40.800 0.054 0.000 1.090 14 D HN -0.306 nan 8.370 nan 0.000 0.511 15 Q N 2.135 122.058 119.800 0.206 0.000 2.626 15 Q HA 0.240 4.579 4.340 -0.001 0.000 0.239 15 Q C 0.490 176.625 176.000 0.224 0.000 1.101 15 Q CA -0.128 55.819 55.803 0.241 0.000 0.918 15 Q CB 0.800 29.775 28.738 0.395 0.000 1.151 15 Q HN 0.440 nan 8.270 nan 0.000 0.531 16 Q N 0.650 120.522 119.800 0.121 0.000 2.436 16 Q HA -0.074 4.265 4.340 -0.001 0.000 0.209 16 Q C 0.521 176.508 176.000 -0.021 0.000 0.965 16 Q CA 0.863 56.706 55.803 0.067 0.000 0.910 16 Q CB 0.336 29.094 28.738 0.034 0.000 0.980 16 Q HN 0.621 nan 8.270 nan 0.000 0.491 17 N N 0.053 118.720 118.700 -0.054 0.000 2.449 17 N HA 0.000 4.740 4.740 -0.001 0.000 0.191 17 N C 0.039 175.376 175.510 -0.288 0.000 1.161 17 N CA 0.279 53.209 53.050 -0.200 0.000 0.863 17 N CB 0.070 38.454 38.487 -0.171 0.000 0.980 17 N HN 0.128 nan 8.380 nan 0.000 0.458 18 L N 0.357 121.456 121.223 -0.206 0.000 2.330 18 L HA 0.539 4.878 4.340 -0.001 0.000 0.271 18 L C -0.149 176.459 176.870 -0.436 0.000 1.013 18 L CA -1.027 53.590 54.840 -0.372 0.000 0.816 18 L CB 1.989 43.725 42.059 -0.538 0.000 1.287 18 L HN -0.121 nan 8.230 nan 0.000 0.435 19 I N 1.484 121.781 120.570 -0.454 0.000 2.354 19 I HA 0.331 4.500 4.170 -0.001 0.000 0.292 19 I C -0.868 175.009 176.117 -0.399 0.000 0.989 19 I CA -0.223 60.907 61.300 -0.283 0.000 1.188 19 I CB 1.295 39.189 38.000 -0.177 0.000 1.342 19 I HN 0.282 nan 8.210 nan 0.000 0.457 20 F N 4.583 124.531 119.950 -0.003 0.000 2.450 20 F HA 0.544 5.070 4.527 -0.001 0.000 0.332 20 F C 0.256 176.064 175.800 0.014 0.000 1.093 20 F CA -0.398 57.612 58.000 0.017 0.000 1.003 20 F CB 1.397 40.420 39.000 0.038 0.000 1.151 20 F HN 0.361 nan 8.300 nan 0.000 0.474 21 Q N 0.754 120.667 119.800 0.189 0.000 2.421 21 Q HA 0.597 4.936 4.340 -0.001 0.000 0.280 21 Q C 0.347 176.411 176.000 0.107 0.000 1.085 21 Q CA -0.530 55.337 55.803 0.106 0.000 0.807 21 Q CB 2.634 31.401 28.738 0.049 0.000 1.405 21 Q HN 0.896 nan 8.270 nan 0.000 0.419 22 G N 1.733 110.572 108.800 0.066 0.000 2.583 22 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.292 22 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.292 22 G C -0.142 174.803 174.900 0.075 0.000 1.203 22 G CA 0.477 45.611 45.100 0.056 0.000 0.987 22 G HN 0.749 nan 8.290 nan 0.000 0.554 23 D N 1.971 122.424 120.400 0.088 0.000 2.342 23 D HA 0.323 4.962 4.640 -0.001 0.000 0.221 23 D C 1.354 177.780 176.300 0.210 0.000 1.101 23 D CA 0.814 54.875 54.000 0.102 0.000 0.837 23 D CB -0.240 40.611 40.800 0.084 0.000 0.938 23 D HN 0.724 nan 8.370 nan 0.000 0.508 24 G N 1.044 109.981 108.800 0.229 0.000 2.365 24 G HA2 0.311 4.271 3.960 -0.001 0.000 0.249 24 G HA3 0.311 4.271 3.960 -0.001 0.000 0.249 24 G C -0.502 174.589 174.900 0.319 0.000 1.288 24 G CA 0.121 45.396 45.100 0.292 0.000 0.887 24 G HN 0.132 nan 8.290 nan 0.000 0.524 25 Y N -0.929 119.334 120.300 -0.062 0.000 2.725 25 Y HA 0.748 5.298 4.550 -0.001 0.000 0.333 25 Y C -0.209 175.566 175.900 -0.207 0.000 1.242 25 Y CA -1.432 56.413 58.100 -0.426 0.000 1.059 25 Y CB 0.541 38.790 38.460 -0.351 0.000 1.306 25 Y HN 0.654 nan 8.280 nan 0.000 0.454 26 T N -0.225 114.082 114.554 -0.411 0.000 2.867 26 T HA 0.683 5.032 4.350 -0.001 0.000 0.282 26 T C -0.563 173.964 174.700 -0.288 0.000 1.000 26 T CA -0.497 61.431 62.100 -0.287 0.000 1.042 26 T CB 1.620 70.497 68.868 0.014 0.000 0.973 26 T HN 0.968 nan 8.240 nan 0.000 0.465 27 T N 1.139 115.540 114.554 -0.255 0.000 2.942 27 T HA 0.438 4.787 4.350 -0.001 0.000 0.327 27 T C -0.556 174.115 174.700 -0.048 0.000 1.360 27 T CA -0.632 61.398 62.100 -0.118 0.000 1.055 27 T CB 1.127 69.889 68.868 -0.176 0.000 1.261 27 T HN 0.904 nan 8.240 nan 0.000 0.485 28 K N 2.826 123.233 120.400 0.012 0.000 3.003 28 K HA -0.202 4.117 4.320 -0.001 0.000 0.257 28 K C 0.215 176.843 176.600 0.045 0.000 0.958 28 K CA 2.062 58.365 56.287 0.028 0.000 0.707 28 K CB -1.769 30.742 32.500 0.019 0.000 1.279 28 K HN 0.793 nan 8.250 nan 0.000 0.479 29 E N -2.490 117.753 120.200 0.071 0.000 3.070 29 E HA -0.247 4.103 4.350 -0.001 0.000 0.285 29 E C -0.432 176.299 176.600 0.218 0.000 0.972 29 E CA 1.718 58.200 56.400 0.136 0.000 0.915 29 E CB -1.141 28.619 29.700 0.102 0.000 1.466 29 E HN 0.747 nan 8.360 nan 0.000 0.432 30 R N -0.210 120.357 120.500 0.111 0.000 2.832 30 R HA 0.619 4.958 4.340 -0.001 0.000 0.271 30 R C -0.597 175.558 176.300 -0.242 0.000 0.996 30 R CA -1.304 54.808 56.100 0.020 0.000 0.977 30 R CB 1.246 31.520 30.300 -0.043 0.000 1.168 30 R HN 0.015 nan 8.270 nan 0.000 0.482 31 L N 1.174 122.039 121.223 -0.598 0.000 2.260 31 L HA 0.310 4.649 4.340 -0.001 0.000 0.289 31 L C -0.787 175.891 176.870 -0.319 0.000 1.057 31 L CA 0.515 54.986 54.840 -0.615 0.000 0.811 31 L CB 1.438 42.895 42.059 -1.003 0.000 1.184 31 L HN 0.516 nan 8.230 nan 0.000 0.429 32 T N 6.932 121.295 114.554 -0.318 0.000 2.738 32 T HA 0.288 4.637 4.350 -0.001 0.000 0.298 32 T C 1.160 175.813 174.700 -0.078 0.000 0.962 32 T CA -0.453 61.510 62.100 -0.228 0.000 0.972 32 T CB 0.990 69.616 68.868 -0.404 0.000 0.928 32 T HN 0.410 nan 8.240 nan 0.000 0.474 33 L N 2.995 124.229 121.223 0.019 0.000 2.168 33 L HA 0.202 4.541 4.340 -0.001 0.000 0.203 33 L C 1.595 178.536 176.870 0.118 0.000 1.078 33 L CA 1.250 56.150 54.840 0.101 0.000 0.780 33 L CB -1.020 41.133 42.059 0.156 0.000 0.939 33 L HN 0.741 nan 8.230 nan 0.000 0.451 34 T N -3.000 111.619 114.554 0.108 0.000 2.903 34 T HA 0.510 4.859 4.350 -0.001 0.000 0.299 34 T C -0.052 174.707 174.700 0.099 0.000 1.093 34 T CA -0.974 61.193 62.100 0.111 0.000 1.002 34 T CB 2.859 71.792 68.868 0.108 0.000 1.127 34 T HN -0.238 nan 8.240 nan 0.000 0.488 35 K N 0.796 121.258 120.400 0.103 0.000 2.179 35 K HA 0.686 5.005 4.320 -0.001 0.000 0.238 35 K C 0.312 176.956 176.600 0.074 0.000 1.033 35 K CA -0.893 55.447 56.287 0.088 0.000 0.926 35 K CB 0.857 33.412 32.500 0.092 0.000 1.151 35 K HN 0.882 nan 8.250 nan 0.000 0.492 36 A N 1.185 124.043 122.820 0.063 0.000 2.915 36 A HA 0.322 4.641 4.320 -0.001 0.000 0.292 36 A C -0.440 177.173 177.584 0.049 0.000 1.632 36 A CA -0.242 51.829 52.037 0.058 0.000 1.337 36 A CB -0.499 18.533 19.000 0.053 0.000 1.111 36 A HN 0.294 nan 8.150 nan 0.000 0.569 37 V N 2.984 122.926 119.914 0.048 0.000 2.932 37 V HA 0.451 4.570 4.120 -0.001 0.000 0.307 37 V C -0.189 175.925 176.094 0.032 0.000 1.147 37 V CA -1.053 61.269 62.300 0.037 0.000 0.951 37 V CB 1.893 33.738 31.823 0.038 0.000 1.031 37 V HN 0.873 nan 8.190 nan 0.000 0.426 38 R N 4.233 124.746 120.500 0.022 0.000 2.679 38 R HA 0.253 4.592 4.340 -0.001 0.000 0.268 38 R C 0.378 176.687 176.300 0.015 0.000 1.044 38 R CA 0.607 56.715 56.100 0.012 0.000 1.105 38 R CB 0.051 30.354 30.300 0.006 0.000 0.989 38 R HN 0.911 nan 8.270 nan 0.000 0.447 39 N N 1.048 119.753 118.700 0.010 0.000 2.714 39 N HA -0.158 4.581 4.740 -0.001 0.000 0.253 39 N C -0.839 174.686 175.510 0.025 0.000 1.024 39 N CA 1.593 54.652 53.050 0.015 0.000 0.726 39 N CB -0.947 37.547 38.487 0.012 0.000 0.908 39 N HN 0.737 nan 8.380 nan 0.000 0.542 40 T N -3.711 110.864 114.554 0.035 0.000 2.930 40 T HA 0.759 5.108 4.350 -0.001 0.000 0.290 40 T C 0.007 174.737 174.700 0.050 0.000 1.052 40 T CA -0.854 61.271 62.100 0.042 0.000 1.017 40 T CB 3.021 71.920 68.868 0.052 0.000 1.137 40 T HN 0.053 nan 8.240 nan 0.000 0.511 41 V N -0.261 119.682 119.914 0.048 0.000 2.876 41 V HA 0.910 5.029 4.120 -0.001 0.000 0.312 41 V C -0.477 175.656 176.094 0.065 0.000 1.085 41 V CA -0.141 62.189 62.300 0.050 0.000 0.945 41 V CB 1.754 33.589 31.823 0.021 0.000 1.017 41 V HN 1.460 nan 8.190 nan 0.000 0.428 42 G N 5.467 114.316 108.800 0.082 0.000 2.662 42 G HA2 0.780 4.739 3.960 -0.001 0.000 0.302 42 G HA3 0.780 4.739 3.960 -0.001 0.000 0.302 42 G C -1.422 173.540 174.900 0.102 0.000 1.389 42 G CA -0.852 44.314 45.100 0.109 0.000 0.998 42 G HN 0.795 nan 8.290 nan 0.000 0.502 43 R N 0.020 120.586 120.500 0.110 0.000 2.808 43 R HA 0.825 5.164 4.340 -0.001 0.000 0.272 43 R C -1.191 175.154 176.300 0.074 0.000 0.995 43 R CA -1.009 55.154 56.100 0.103 0.000 0.917 43 R CB 2.667 33.025 30.300 0.098 0.000 1.217 43 R HN 0.801 nan 8.270 nan 0.000 0.471 44 A N 2.422 125.239 122.820 -0.004 0.000 2.459 44 A HA 0.616 4.935 4.320 -0.001 0.000 0.296 44 A C -1.406 176.054 177.584 -0.207 0.000 1.039 44 A CA -0.690 51.236 52.037 -0.186 0.000 0.698 44 A CB 1.417 20.275 19.000 -0.237 0.000 1.261 44 A HN 0.360 nan 8.150 nan 0.000 0.405 45 L N 1.547 122.619 121.223 -0.253 0.000 2.354 45 L HA 0.423 4.763 4.340 -0.001 0.000 0.269 45 L C -0.445 176.306 176.870 -0.197 0.000 1.005 45 L CA -0.594 54.105 54.840 -0.235 0.000 0.819 45 L CB 1.417 43.364 42.059 -0.187 0.000 1.311 45 L HN 0.847 nan 8.230 nan 0.000 0.423 46 Y N 1.079 121.210 120.300 -0.282 0.000 2.511 46 Y HA -0.041 4.508 4.550 -0.001 0.000 0.332 46 Y C 1.658 177.394 175.900 -0.273 0.000 1.177 46 Y CA 0.255 58.151 58.100 -0.340 0.000 1.422 46 Y CB 1.209 39.456 38.460 -0.355 0.000 1.271 46 Y HN 0.775 nan 8.280 nan 0.000 0.550 47 S N 1.685 116.913 115.700 -0.787 0.000 2.382 47 S HA -0.113 4.356 4.470 -0.001 0.000 0.228 47 S C 1.087 175.385 174.600 -0.503 0.000 1.027 47 S CA 0.745 58.605 58.200 -0.567 0.000 0.991 47 S CB -0.528 62.367 63.200 -0.509 0.000 0.823 47 S HN 0.570 nan 8.310 nan 0.000 0.469 48 S N 3.529 118.813 115.700 -0.695 0.000 2.505 48 S HA 0.408 4.877 4.470 -0.001 0.000 0.276 48 S C -2.616 171.957 174.600 -0.045 0.000 1.274 48 S CA -1.728 56.327 58.200 -0.242 0.000 1.053 48 S CB 0.007 63.162 63.200 -0.076 0.000 0.919 48 S HN 0.176 nan 8.310 nan 0.000 0.490 49 P HA 0.113 nan 4.420 nan 0.000 0.264 49 P C -0.923 176.395 177.300 0.029 0.000 1.179 49 P CA 0.065 63.148 63.100 -0.028 0.000 0.763 49 P CB 0.232 31.892 31.700 -0.067 0.000 0.806 50 I N 2.485 123.076 120.570 0.035 0.000 2.441 50 I HA 0.188 4.357 4.170 -0.001 0.000 0.295 50 I C 0.423 176.594 176.117 0.090 0.000 0.994 50 I CA -0.526 60.817 61.300 0.072 0.000 1.144 50 I CB 0.936 38.967 38.000 0.052 0.000 1.314 50 I HN 0.336 nan 8.210 nan 0.000 0.445 51 H N 6.326 125.406 119.070 0.016 0.000 2.872 51 H HA 0.287 4.843 4.556 -0.001 0.000 0.273 51 H C 0.511 175.869 175.328 0.049 0.000 1.205 51 H CA -0.058 55.989 56.048 -0.002 0.000 1.342 51 H CB 0.821 30.583 29.762 -0.000 0.000 1.469 51 H HN 0.547 nan 8.280 nan 0.000 0.487 52 I N 5.272 125.963 120.570 0.201 0.000 2.852 52 I HA 0.064 4.234 4.170 -0.001 0.000 0.264 52 I C 0.064 176.363 176.117 0.303 0.000 1.179 52 I CA 0.403 61.835 61.300 0.220 0.000 1.480 52 I CB 0.142 38.260 38.000 0.196 0.000 1.111 52 I HN 0.525 nan 8.210 nan 0.000 0.441 53 W N -0.969 120.359 121.300 0.046 0.000 3.005 53 W HA 0.482 5.142 4.660 -0.000 0.000 0.343 53 W C -1.833 174.646 176.519 -0.067 0.000 1.243 53 W CA -1.143 56.191 57.345 -0.018 0.000 1.186 53 W CB 0.410 29.894 29.460 0.039 0.000 1.453 53 W HN -0.167 nan 8.180 nan 0.000 0.575 54 D N 0.441 120.908 120.400 0.113 0.000 2.593 54 D HA 0.330 4.969 4.640 -0.001 0.000 0.251 54 D C 0.986 177.360 176.300 0.123 0.000 1.140 54 D CA -0.282 53.691 54.000 -0.045 0.000 0.855 54 D CB 2.249 42.994 40.800 -0.091 0.000 1.267 54 D HN 0.352 nan 8.370 nan 0.000 0.532 55 S N 3.669 119.356 115.700 -0.022 0.000 2.453 55 S HA -0.161 4.308 4.470 -0.001 0.000 0.231 55 S C 1.703 176.395 174.600 0.152 0.000 1.005 55 S CA 0.540 58.853 58.200 0.189 0.000 0.949 55 S CB -0.108 63.136 63.200 0.074 0.000 0.774 55 S HN 0.562 nan 8.310 nan 0.000 0.510 56 K N 1.752 122.203 120.400 0.086 0.000 2.062 56 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 56 K C 2.056 178.701 176.600 0.075 0.000 1.051 56 K CA 1.808 58.136 56.287 0.068 0.000 0.941 56 K CB -0.412 32.116 32.500 0.046 0.000 0.719 56 K HN 0.619 nan 8.250 nan 0.000 0.440 57 T N -4.395 110.209 114.554 0.084 0.000 3.023 57 T HA 0.248 4.597 4.350 -0.001 0.000 0.249 57 T C 1.447 176.204 174.700 0.095 0.000 1.050 57 T CA 0.590 62.734 62.100 0.075 0.000 1.088 57 T CB 0.485 69.386 68.868 0.055 0.000 0.946 57 T HN 0.382 nan 8.240 nan 0.000 0.480 58 G N 1.884 110.775 108.800 0.152 0.000 2.199 58 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.254 58 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.254 58 G C 0.026 175.016 174.900 0.149 0.000 0.982 58 G CA -0.092 45.108 45.100 0.166 0.000 0.632 58 G HN 0.610 nan 8.290 nan 0.000 0.529 59 N N 0.168 118.942 118.700 0.124 0.000 2.395 59 N HA 0.381 5.120 4.740 -0.001 0.000 0.246 59 N C 0.276 175.882 175.510 0.160 0.000 1.246 59 N CA 0.583 53.695 53.050 0.104 0.000 0.879 59 N CB 1.434 39.958 38.487 0.062 0.000 1.098 59 N HN 0.268 nan 8.380 nan 0.000 0.444 60 V N 0.522 120.528 119.914 0.153 0.000 2.864 60 V HA 0.662 4.781 4.120 -0.001 0.000 0.314 60 V C 0.222 176.443 176.094 0.212 0.000 1.073 60 V CA -1.105 61.330 62.300 0.224 0.000 0.956 60 V CB 1.774 33.736 31.823 0.231 0.000 1.023 60 V HN 0.769 nan 8.190 nan 0.000 0.435 61 A N 2.868 125.847 122.820 0.265 0.000 2.302 61 A HA 0.651 4.970 4.320 -0.001 0.000 0.285 61 A C -0.068 177.731 177.584 0.359 0.000 1.105 61 A CA -0.574 51.617 52.037 0.257 0.000 0.816 61 A CB 0.238 19.387 19.000 0.247 0.000 1.067 61 A HN 0.820 nan 8.150 nan 0.000 0.489 62 N N -0.039 118.808 118.700 0.246 0.000 2.508 62 N HA 0.721 5.460 4.740 -0.001 0.000 0.285 62 N C -0.835 174.856 175.510 0.302 0.000 1.144 62 N CA 0.106 53.274 53.050 0.197 0.000 0.978 62 N CB 1.305 39.818 38.487 0.044 0.000 1.180 62 N HN 0.608 nan 8.380 nan 0.000 0.484 63 F N -2.152 117.912 119.950 0.190 0.000 2.686 63 F HA 0.767 5.294 4.527 0.000 0.000 0.311 63 F C -1.448 174.394 175.800 0.070 0.000 1.128 63 F CA -1.086 56.982 58.000 0.115 0.000 0.946 63 F CB 0.762 39.842 39.000 0.134 0.000 1.336 63 F HN 0.113 nan 8.300 nan 0.000 0.457 64 V N 0.505 120.576 119.914 0.260 0.000 2.808 64 V HA 0.796 4.916 4.120 -0.001 0.000 0.308 64 V C -0.816 175.346 176.094 0.114 0.000 1.099 64 V CA -0.565 61.797 62.300 0.104 0.000 0.920 64 V CB 1.333 33.160 31.823 0.006 0.000 1.014 64 V HN 1.118 nan 8.190 nan 0.000 0.425 65 T N 2.214 116.791 114.554 0.038 0.000 2.912 65 T HA 0.756 5.105 4.350 -0.001 0.000 0.299 65 T C -0.734 173.942 174.700 -0.040 0.000 1.052 65 T CA -0.126 61.943 62.100 -0.052 0.000 0.996 65 T CB 1.681 70.436 68.868 -0.190 0.000 1.070 65 T HN 1.186 nan 8.240 nan 0.000 0.465 66 S N 2.944 118.643 115.700 -0.003 0.000 2.549 66 S HA 0.939 5.408 4.470 -0.001 0.000 0.280 66 S C -1.180 173.483 174.600 0.105 0.000 1.109 66 S CA -0.855 57.303 58.200 -0.070 0.000 0.905 66 S CB 1.327 64.472 63.200 -0.092 0.000 1.081 66 S HN 0.788 nan 8.310 nan 0.000 0.477 67 F N -1.964 117.984 119.950 -0.003 0.000 2.678 67 F HA 0.772 5.299 4.527 -0.001 0.000 0.308 67 F C -0.851 174.997 175.800 0.080 0.000 1.118 67 F CA -0.944 57.093 58.000 0.063 0.000 0.959 67 F CB 1.046 40.119 39.000 0.121 0.000 1.305 67 F HN 0.470 nan 8.300 nan 0.000 0.443 68 T N 3.064 117.781 114.554 0.272 0.000 2.824 68 T HA 0.699 5.048 4.350 -0.001 0.000 0.280 68 T C -1.016 173.842 174.700 0.263 0.000 0.995 68 T CA -0.364 61.826 62.100 0.150 0.000 1.009 68 T CB 1.025 69.930 68.868 0.061 0.000 0.955 68 T HN 0.632 nan 8.240 nan 0.000 0.452 69 F N 0.907 120.821 119.950 -0.060 0.000 2.675 69 F HA 0.936 5.462 4.527 -0.002 0.000 0.324 69 F C -1.630 174.078 175.800 -0.154 0.000 1.106 69 F CA -1.421 56.477 58.000 -0.170 0.000 0.970 69 F CB 0.963 39.673 39.000 -0.482 0.000 1.385 69 F HN 0.306 nan 8.300 nan 0.000 0.489 70 V N 2.211 121.998 119.914 -0.212 0.000 2.808 70 V HA 0.486 4.605 4.120 -0.001 0.000 0.308 70 V C -0.697 175.373 176.094 -0.039 0.000 1.099 70 V CA -0.747 61.429 62.300 -0.206 0.000 0.920 70 V CB 2.013 33.789 31.823 -0.078 0.000 1.014 70 V HN 0.766 nan 8.190 nan 0.000 0.425 71 I N 2.928 123.507 120.570 0.015 0.000 2.433 71 I HA 0.497 4.666 4.170 -0.001 0.000 0.292 71 I C -0.822 175.339 176.117 0.073 0.000 1.001 71 I CA -0.350 61.022 61.300 0.119 0.000 1.119 71 I CB 1.908 40.054 38.000 0.245 0.000 1.289 71 I HN 0.525 nan 8.210 nan 0.000 0.438 72 D N 5.870 126.312 120.400 0.070 0.000 2.454 72 D HA 0.523 5.162 4.640 -0.001 0.000 0.247 72 D C -0.739 175.599 176.300 0.062 0.000 1.129 72 D CA -0.056 53.974 54.000 0.051 0.000 0.877 72 D CB 2.119 42.942 40.800 0.040 0.000 1.082 72 D HN 0.596 nan 8.370 nan 0.000 0.537 73 A N 3.477 126.333 122.820 0.060 0.000 2.281 73 A HA 0.621 4.940 4.320 -0.001 0.000 0.329 73 A C -1.610 176.009 177.584 0.057 0.000 1.122 73 A CA -1.157 50.921 52.037 0.067 0.000 0.850 73 A CB 0.867 19.913 19.000 0.076 0.000 1.207 73 A HN 0.245 nan 8.150 nan 0.000 0.495 74 P HA -0.105 nan 4.420 nan 0.000 0.216 74 P C -0.080 177.259 177.300 0.065 0.000 1.153 74 P CA 1.757 64.891 63.100 0.057 0.000 0.858 74 P CB 0.048 31.782 31.700 0.057 0.000 0.789 75 N N -4.055 114.698 118.700 0.089 0.000 2.927 75 N HA 0.115 4.854 4.740 -0.001 0.000 0.248 75 N C -0.869 174.713 175.510 0.120 0.000 1.443 75 N CA -0.582 52.542 53.050 0.124 0.000 0.870 75 N CB 0.656 39.255 38.487 0.186 0.000 1.444 75 N HN -0.354 nan 8.380 nan 0.000 0.519 76 S N 0.325 116.071 115.700 0.078 0.000 2.767 76 S HA 0.211 4.680 4.470 -0.001 0.000 0.253 76 S C -0.517 173.988 174.600 -0.159 0.000 1.082 76 S CA -0.216 57.938 58.200 -0.076 0.000 1.148 76 S CB -0.932 62.149 63.200 -0.198 0.000 0.808 76 S HN 0.525 nan 8.310 nan 0.000 0.466 77 Y N 0.100 120.413 120.300 0.022 0.000 2.640 77 Y HA 0.271 4.820 4.550 -0.001 0.000 0.274 77 Y C 0.113 176.056 175.900 0.072 0.000 1.164 77 Y CA -0.688 57.432 58.100 0.034 0.000 1.189 77 Y CB 0.062 38.537 38.460 0.025 0.000 1.333 77 Y HN 0.171 nan 8.280 nan 0.000 0.494 78 N N 1.597 120.448 118.700 0.251 0.000 3.091 78 N HA 0.351 5.090 4.740 -0.001 0.000 0.255 78 N C -0.964 174.645 175.510 0.165 0.000 1.204 78 N CA 0.020 53.187 53.050 0.194 0.000 0.990 78 N CB 1.714 40.282 38.487 0.135 0.000 1.260 78 N HN 0.079 nan 8.380 nan 0.000 0.502 79 V N -0.657 119.374 119.914 0.196 0.000 2.638 79 V HA 1.005 5.124 4.120 -0.001 0.000 0.306 79 V C -1.004 175.224 176.094 0.223 0.000 1.052 79 V CA -0.618 61.785 62.300 0.170 0.000 0.885 79 V CB 1.370 33.273 31.823 0.133 0.000 0.999 79 V HN 0.593 nan 8.190 nan 0.000 0.424 80 A N 3.755 126.668 122.820 0.154 0.000 2.601 80 A HA 0.646 4.966 4.320 -0.001 0.000 0.291 80 A C -0.171 177.477 177.584 0.107 0.000 1.075 80 A CA -0.079 52.029 52.037 0.119 0.000 0.671 80 A CB 1.575 20.480 19.000 -0.159 0.000 1.277 80 A HN 0.763 nan 8.150 nan 0.000 0.417 81 D N -0.299 120.175 120.400 0.123 0.000 2.338 81 D HA 0.391 5.030 4.640 -0.001 0.000 0.208 81 D C 0.918 177.378 176.300 0.267 0.000 0.997 81 D CA 1.921 56.022 54.000 0.168 0.000 0.880 81 D CB 1.013 41.884 40.800 0.118 0.000 0.980 81 D HN 1.285 nan 8.370 nan 0.000 0.509 82 G N 0.160 109.134 108.800 0.289 0.000 2.325 82 G HA2 0.153 4.112 3.960 -0.001 0.000 0.285 82 G HA3 0.153 4.112 3.960 -0.001 0.000 0.285 82 G C -1.893 173.248 174.900 0.402 0.000 1.303 82 G CA -0.657 44.673 45.100 0.383 0.000 0.970 82 G HN 0.102 nan 8.290 nan 0.000 0.490 83 F N -0.247 119.845 119.950 0.236 0.000 2.613 83 F HA 0.858 5.384 4.527 -0.002 0.000 0.314 83 F C -0.521 175.411 175.800 0.220 0.000 1.075 83 F CA -0.263 57.832 58.000 0.158 0.000 0.945 83 F CB 2.446 41.479 39.000 0.054 0.000 1.310 83 F HN 0.735 nan 8.300 nan 0.000 0.467 84 T N 4.114 118.265 114.554 -0.673 0.000 2.916 84 T HA 0.447 4.796 4.350 -0.001 0.000 0.305 84 T C -2.032 172.346 174.700 -0.536 0.000 1.119 84 T CA -0.360 61.508 62.100 -0.387 0.000 1.008 84 T CB 1.232 70.022 68.868 -0.129 0.000 1.129 84 T HN 0.507 nan 8.240 nan 0.000 0.480 85 F N 5.429 125.200 119.950 -0.299 0.000 2.436 85 F HA 0.767 5.293 4.527 -0.001 0.000 0.340 85 F C -1.214 174.560 175.800 -0.042 0.000 1.113 85 F CA -1.314 56.538 58.000 -0.248 0.000 1.022 85 F CB 0.528 39.480 39.000 -0.080 0.000 1.128 85 F HN 0.558 nan 8.300 nan 0.000 0.466 86 F N 4.852 124.254 119.950 -0.913 0.000 2.626 86 F HA 0.821 5.347 4.527 -0.002 0.000 0.311 86 F C -2.005 173.373 175.800 -0.703 0.000 1.088 86 F CA -1.658 55.980 58.000 -0.603 0.000 0.949 86 F CB 1.214 39.960 39.000 -0.424 0.000 1.322 86 F HN 0.270 nan 8.300 nan 0.000 0.461 87 I N 2.241 122.674 120.570 -0.228 0.000 2.466 87 I HA 0.803 4.972 4.170 -0.001 0.000 0.289 87 I C -0.474 175.652 176.117 0.015 0.000 1.026 87 I CA -0.714 60.449 61.300 -0.228 0.000 1.078 87 I CB 1.680 39.586 38.000 -0.157 0.000 1.249 87 I HN 1.052 nan 8.210 nan 0.000 0.429 88 A N 6.384 129.220 122.820 0.027 0.000 2.583 88 A HA 0.921 5.240 4.320 -0.001 0.000 0.289 88 A C -2.848 174.746 177.584 0.016 0.000 1.151 88 A CA -1.397 50.681 52.037 0.067 0.000 0.695 88 A CB 0.827 19.932 19.000 0.174 0.000 1.290 88 A HN 0.440 nan 8.150 nan 0.000 0.419 89 P HA 0.206 nan 4.420 nan 0.000 0.269 89 P C 1.024 178.309 177.300 -0.025 0.000 1.217 89 P CA -0.331 62.762 63.100 -0.012 0.000 0.783 89 P CB 0.427 32.116 31.700 -0.018 0.000 0.898 90 V N 1.032 120.921 119.914 -0.040 0.000 2.392 90 V HA -0.221 3.898 4.120 -0.001 0.000 0.249 90 V C 1.317 177.382 176.094 -0.048 0.000 1.059 90 V CA 2.496 64.764 62.300 -0.052 0.000 1.051 90 V CB -1.094 30.691 31.823 -0.063 0.000 0.658 90 V HN 0.732 nan 8.190 nan 0.000 0.455 91 D N -1.218 119.156 120.400 -0.043 0.000 2.370 91 D HA 0.025 4.664 4.640 -0.001 0.000 0.230 91 D C 0.860 177.136 176.300 -0.040 0.000 1.143 91 D CA 0.044 54.019 54.000 -0.043 0.000 0.834 91 D CB -0.563 40.212 40.800 -0.043 0.000 0.944 91 D HN 0.301 nan 8.370 nan 0.000 0.504 92 T N 0.177 114.713 114.554 -0.030 0.000 2.908 92 T HA 0.166 4.515 4.350 -0.001 0.000 0.325 92 T C -0.184 174.487 174.700 -0.048 0.000 1.092 92 T CA 0.270 62.346 62.100 -0.040 0.000 1.125 92 T CB 0.436 69.313 68.868 0.015 0.000 1.016 92 T HN 0.125 nan 8.240 nan 0.000 0.550 93 K N 3.821 124.167 120.400 -0.091 0.000 2.532 93 K HA 0.451 4.771 4.320 -0.001 0.000 0.265 93 K C -2.841 173.678 176.600 -0.135 0.000 0.948 93 K CA -2.107 54.129 56.287 -0.085 0.000 0.842 93 K CB 2.082 34.539 32.500 -0.072 0.000 1.392 93 K HN 0.301 nan 8.250 nan 0.000 0.436 94 P HA -0.053 nan 4.420 nan 0.000 0.262 94 P C -0.657 176.549 177.300 -0.156 0.000 1.182 94 P CA 0.187 63.200 63.100 -0.145 0.000 0.761 94 P CB 0.635 32.286 31.700 -0.083 0.000 0.795 95 Q N 1.017 120.696 119.800 -0.203 0.000 2.796 95 Q HA 0.336 4.675 4.340 -0.001 0.000 0.178 95 Q C 0.217 176.129 176.000 -0.145 0.000 1.063 95 Q CA -0.239 55.451 55.803 -0.189 0.000 0.848 95 Q CB -0.484 28.104 28.738 -0.249 0.000 3.016 95 Q HN 0.284 nan 8.270 nan 0.000 0.413 96 T N 0.922 115.379 114.554 -0.161 0.000 2.918 96 T HA 0.374 4.724 4.350 -0.001 0.000 0.302 96 T C 0.504 175.237 174.700 0.055 0.000 1.045 96 T CA 0.111 62.159 62.100 -0.087 0.000 1.114 96 T CB 0.553 69.270 68.868 -0.252 0.000 0.965 96 T HN 0.552 nan 8.240 nan 0.000 0.540 97 G N 0.525 109.375 108.800 0.084 0.000 2.504 97 G HA2 0.541 4.500 3.960 -0.001 0.000 0.257 97 G HA3 0.541 4.500 3.960 -0.001 0.000 0.257 97 G C 0.852 175.862 174.900 0.182 0.000 1.451 97 G CA -0.102 45.059 45.100 0.103 0.000 1.059 97 G HN 1.146 nan 8.290 nan 0.000 0.550 98 G N -0.812 108.061 108.800 0.122 0.000 2.594 98 G HA2 0.028 3.987 3.960 -0.001 0.000 0.297 98 G HA3 0.028 3.987 3.960 -0.001 0.000 0.297 98 G C 1.474 176.462 174.900 0.147 0.000 1.273 98 G CA 0.964 46.129 45.100 0.108 0.000 0.974 98 G HN 1.791 nan 8.290 nan 0.000 0.552 99 G N -1.370 107.525 108.800 0.160 0.000 2.586 99 G HA2 0.088 4.047 3.960 -0.001 0.000 0.215 99 G HA3 0.088 4.047 3.960 -0.001 0.000 0.215 99 G C 1.234 176.242 174.900 0.180 0.000 1.128 99 G CA 1.625 46.875 45.100 0.250 0.000 0.774 99 G HN 0.626 nan 8.290 nan 0.000 0.543 100 Y N -1.019 119.411 120.300 0.216 0.000 2.466 100 Y HA 0.285 4.834 4.550 -0.001 0.000 0.272 100 Y C 1.181 177.097 175.900 0.026 0.000 1.169 100 Y CA -0.822 57.309 58.100 0.052 0.000 1.285 100 Y CB 0.444 38.886 38.460 -0.030 0.000 1.078 100 Y HN -0.072 nan 8.280 nan 0.000 0.523 101 L N 0.274 121.599 121.223 0.169 0.000 3.976 101 L HA -0.284 4.056 4.340 -0.001 0.000 0.418 101 L C 1.476 178.326 176.870 -0.033 0.000 1.177 101 L CA 1.156 56.045 54.840 0.082 0.000 0.968 101 L CB -1.931 40.181 42.059 0.088 0.000 1.933 101 L HN 0.566 nan 8.230 nan 0.000 0.976 102 G N -2.255 106.523 108.800 -0.036 0.000 2.175 102 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.265 102 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.265 102 G C 0.878 175.580 174.900 -0.331 0.000 0.979 102 G CA 0.904 45.919 45.100 -0.140 0.000 0.663 102 G HN 0.820 nan 8.290 nan 0.000 0.533 103 V N -1.798 117.869 119.914 -0.412 0.000 3.431 103 V HA 0.660 4.779 4.120 -0.001 0.000 0.255 103 V C 0.313 175.860 176.094 -0.912 0.000 1.403 103 V CA 0.700 62.522 62.300 -0.797 0.000 1.101 103 V CB 0.146 31.401 31.823 -0.946 0.000 0.891 103 V HN 0.206 nan 8.190 nan 0.000 0.446 104 F N 0.165 120.023 119.950 -0.153 0.000 2.631 104 F HA 0.596 5.122 4.527 -0.001 0.000 0.328 104 F C 0.896 176.545 175.800 -0.251 0.000 1.067 104 F CA -0.927 56.977 58.000 -0.159 0.000 0.969 104 F CB 1.456 40.391 39.000 -0.108 0.000 1.332 104 F HN -0.233 nan 8.300 nan 0.000 0.490 105 N N -0.494 118.133 118.700 -0.122 0.000 2.143 105 N HA 0.122 4.861 4.740 -0.001 0.000 0.222 105 N C -0.748 174.495 175.510 -0.445 0.000 1.264 105 N CA 0.285 53.054 53.050 -0.468 0.000 0.897 105 N CB 1.452 39.765 38.487 -0.291 0.000 1.092 105 N HN 0.389 nan 8.380 nan 0.000 0.516 106 S N -0.405 115.194 115.700 -0.169 0.000 2.596 106 S HA 0.244 4.713 4.470 -0.001 0.000 0.270 106 S C 0.245 174.789 174.600 -0.092 0.000 1.155 106 S CA -0.588 57.573 58.200 -0.064 0.000 0.827 106 S CB 1.243 64.405 63.200 -0.063 0.000 1.130 106 S HN 0.173 nan 8.310 nan 0.000 0.467 107 K N 0.572 120.933 120.400 -0.065 0.000 2.365 107 K HA 0.173 4.492 4.320 -0.001 0.000 0.197 107 K C -0.334 176.245 176.600 -0.035 0.000 1.042 107 K CA 0.304 56.530 56.287 -0.102 0.000 0.987 107 K CB -0.183 32.366 32.500 0.081 0.000 0.779 107 K HN 0.381 nan 8.250 nan 0.000 0.484 108 D N 1.484 121.880 120.400 -0.008 0.000 2.304 108 D HA -0.005 4.635 4.640 -0.001 0.000 0.250 108 D C -0.939 175.368 176.300 0.012 0.000 1.107 108 D CA -0.295 53.721 54.000 0.025 0.000 0.885 108 D CB 0.665 41.484 40.800 0.033 0.000 1.192 108 D HN 0.063 nan 8.370 nan 0.000 0.436 109 Y N 1.989 122.247 120.300 -0.069 0.000 2.632 109 Y HA 0.008 4.558 4.550 -0.001 0.000 0.329 109 Y C -0.079 175.791 175.900 -0.049 0.000 1.174 109 Y CA 0.398 58.452 58.100 -0.076 0.000 1.469 109 Y CB 0.459 38.884 38.460 -0.058 0.000 1.242 109 Y HN 0.155 nan 8.280 nan 0.000 0.540 110 D N 5.729 125.877 120.400 -0.420 0.000 2.469 110 D HA 0.131 4.771 4.640 -0.001 0.000 0.251 110 D C 0.249 176.315 176.300 -0.390 0.000 1.173 110 D CA -0.700 53.142 54.000 -0.263 0.000 0.882 110 D CB 1.053 41.761 40.800 -0.155 0.000 1.129 110 D HN 0.721 nan 8.370 nan 0.000 0.549 111 K N 0.963 121.239 120.400 -0.207 0.000 2.442 111 K HA -0.094 4.226 4.320 -0.001 0.000 0.198 111 K C 1.070 177.629 176.600 -0.068 0.000 1.042 111 K CA 1.282 57.504 56.287 -0.108 0.000 0.958 111 K CB -0.219 32.335 32.500 0.091 0.000 0.766 111 K HN 0.326 nan 8.250 nan 0.000 0.474 112 T N -2.340 112.176 114.554 -0.065 0.000 3.067 112 T HA -0.020 4.329 4.350 -0.001 0.000 0.257 112 T C 2.032 176.703 174.700 -0.049 0.000 1.105 112 T CA 0.635 62.712 62.100 -0.039 0.000 1.104 112 T CB 0.257 69.106 68.868 -0.031 0.000 0.925 112 T HN 0.261 nan 8.240 nan 0.000 0.498 113 S N 1.893 117.549 115.700 -0.072 0.000 2.359 113 S HA -0.220 4.250 4.470 -0.001 0.000 0.224 113 S C 1.339 175.922 174.600 -0.029 0.000 1.035 113 S CA 1.732 59.903 58.200 -0.048 0.000 1.018 113 S CB -0.750 62.440 63.200 -0.018 0.000 0.876 113 S HN 0.688 nan 8.310 nan 0.000 0.448 114 Q N 0.778 120.563 119.800 -0.025 0.000 2.481 114 Q HA -0.154 4.186 4.340 -0.001 0.000 0.272 114 Q C -0.148 175.873 176.000 0.036 0.000 1.157 114 Q CA 0.953 56.764 55.803 0.013 0.000 0.935 114 Q CB -2.486 26.266 28.738 0.023 0.000 1.338 114 Q HN 0.676 nan 8.270 nan 0.000 0.494 115 T N -2.046 112.550 114.554 0.069 0.000 2.893 115 T HA 0.684 5.033 4.350 -0.001 0.000 0.293 115 T C -0.658 174.170 174.700 0.213 0.000 1.027 115 T CA -0.156 61.994 62.100 0.083 0.000 0.988 115 T CB 2.145 70.966 68.868 -0.078 0.000 1.043 115 T HN 0.538 nan 8.240 nan 0.000 0.461 116 V N 1.646 121.662 119.914 0.171 0.000 2.628 116 V HA 1.033 5.152 4.120 -0.001 0.000 0.306 116 V C -0.428 175.796 176.094 0.217 0.000 1.045 116 V CA -0.598 61.839 62.300 0.228 0.000 0.905 116 V CB 0.996 32.905 31.823 0.144 0.000 0.997 116 V HN 1.431 nan 8.190 nan 0.000 0.436 117 A N 3.884 126.869 122.820 0.275 0.000 2.475 117 A HA 0.867 5.186 4.320 -0.001 0.000 0.301 117 A C -1.001 176.694 177.584 0.185 0.000 1.059 117 A CA -0.669 51.492 52.037 0.208 0.000 0.710 117 A CB 2.202 21.309 19.000 0.177 0.000 1.288 117 A HN 1.457 nan 8.150 nan 0.000 0.408 118 V N 2.773 122.789 119.914 0.169 0.000 2.328 118 V HA 0.365 4.484 4.120 -0.001 0.000 0.278 118 V C 0.054 176.065 176.094 -0.139 0.000 1.021 118 V CA -0.329 61.990 62.300 0.032 0.000 0.838 118 V CB 0.740 32.636 31.823 0.122 0.000 0.999 118 V HN 1.006 nan 8.190 nan 0.000 0.447 119 E N 4.169 124.221 120.200 -0.248 0.000 2.227 119 E HA 0.706 5.055 4.350 -0.001 0.000 0.268 119 E C -1.559 174.706 176.600 -0.558 0.000 0.990 119 E CA -0.765 55.512 56.400 -0.204 0.000 0.856 119 E CB 1.736 31.439 29.700 0.006 0.000 1.159 119 E HN 0.402 nan 8.360 nan 0.000 0.401 120 F N 1.105 121.067 119.950 0.020 0.000 2.646 120 F HA 0.233 4.760 4.527 -0.001 0.000 0.364 120 F C -0.582 175.349 175.800 0.217 0.000 1.137 120 F CA -0.949 57.018 58.000 -0.055 0.000 1.085 120 F CB 1.507 40.436 39.000 -0.120 0.000 1.331 120 F HN 0.418 nan 8.300 nan 0.000 0.472 121 D N 1.511 122.053 120.400 0.236 0.000 2.280 121 D HA 0.228 4.867 4.640 -0.001 0.000 0.236 121 D C 0.896 177.366 176.300 0.283 0.000 1.082 121 D CA -0.054 54.045 54.000 0.165 0.000 0.834 121 D CB 1.737 42.433 40.800 -0.172 0.000 1.100 121 D HN 0.571 nan 8.370 nan 0.000 0.486 122 T N 0.696 115.468 114.554 0.362 0.000 3.001 122 T HA 0.201 4.551 4.350 -0.001 0.000 0.251 122 T C 0.466 175.353 174.700 0.311 0.000 1.040 122 T CA -0.299 61.988 62.100 0.312 0.000 0.985 122 T CB 0.002 69.063 68.868 0.321 0.000 1.011 122 T HN 0.237 nan 8.240 nan 0.000 0.509 123 F N 2.052 122.103 119.950 0.169 0.000 2.507 123 F HA 0.584 5.111 4.527 -0.001 0.000 0.325 123 F C -1.034 174.879 175.800 0.190 0.000 1.116 123 F CA -2.293 55.801 58.000 0.158 0.000 0.930 123 F CB 1.506 40.577 39.000 0.118 0.000 1.146 123 F HN 0.109 nan 8.300 nan 0.000 0.447 124 Y N 5.608 125.587 120.300 -0.535 0.000 2.436 124 Y HA 0.329 4.878 4.550 -0.001 0.000 0.336 124 Y C -0.946 174.667 175.900 -0.478 0.000 1.049 124 Y CA -0.594 57.282 58.100 -0.373 0.000 1.294 124 Y CB 0.150 38.407 38.460 -0.340 0.000 1.179 124 Y HN 0.563 nan 8.280 nan 0.000 0.520 125 N N 3.923 122.136 118.700 -0.811 0.000 2.511 125 N HA 0.129 4.868 4.740 -0.001 0.000 0.249 125 N C 0.876 175.605 175.510 -1.302 0.000 0.971 125 N CA 0.079 52.563 53.050 -0.944 0.000 0.938 125 N CB 1.295 39.052 38.487 -1.217 0.000 1.131 125 N HN 0.743 nan 8.380 nan 0.000 0.505 126 T N -0.819 113.000 114.554 -1.225 0.000 2.721 126 T HA -0.301 4.048 4.350 -0.001 0.000 0.268 126 T C 1.872 176.277 174.700 -0.492 0.000 1.038 126 T CA 1.322 62.865 62.100 -0.928 0.000 1.145 126 T CB -0.305 68.310 68.868 -0.422 0.000 0.858 126 T HN 0.429 nan 8.240 nan 0.000 0.459 127 A N 0.769 123.284 122.820 -0.509 0.000 2.070 127 A HA 0.106 4.425 4.320 -0.001 0.000 0.220 127 A C 1.906 179.448 177.584 -0.069 0.000 1.159 127 A CA 1.417 53.300 52.037 -0.255 0.000 0.656 127 A CB -0.895 17.993 19.000 -0.187 0.000 0.800 127 A HN 1.047 nan 8.150 nan 0.000 0.453 128 W N -2.916 118.340 121.300 -0.075 0.000 1.952 128 W HA 0.433 5.092 4.660 -0.002 0.000 0.236 128 W C -0.857 175.666 176.519 0.007 0.000 0.880 128 W CA -0.607 56.723 57.345 -0.025 0.000 1.095 128 W CB -0.010 29.434 29.460 -0.026 0.000 0.933 128 W HN -0.147 nan 8.180 nan 0.000 0.553 129 D N 2.372 122.768 120.400 -0.007 0.000 2.348 129 D HA 0.261 4.900 4.640 -0.001 0.000 0.249 129 D C -2.246 174.153 176.300 0.165 0.000 1.110 129 D CA -1.675 52.419 54.000 0.157 0.000 0.967 129 D CB 0.599 41.492 40.800 0.155 0.000 1.139 129 D HN -0.338 nan 8.370 nan 0.000 0.466 130 P HA -0.035 nan 4.420 nan 0.000 0.260 130 P C 0.636 177.932 177.300 -0.007 0.000 1.172 130 P CA 0.305 63.368 63.100 -0.062 0.000 0.760 130 P CB 0.357 31.893 31.700 -0.272 0.000 0.773 131 S N 2.408 118.107 115.700 -0.003 0.000 2.440 131 S HA -0.203 4.266 4.470 -0.001 0.000 0.238 131 S C 1.338 175.820 174.600 -0.197 0.000 1.010 131 S CA 1.214 59.399 58.200 -0.025 0.000 0.972 131 S CB -0.835 62.364 63.200 -0.001 0.000 0.774 131 S HN 0.575 nan 8.310 nan 0.000 0.501 132 N N 1.583 120.158 118.700 -0.209 0.000 2.461 132 N HA 0.116 4.856 4.740 -0.001 0.000 0.188 132 N C 1.306 176.597 175.510 -0.366 0.000 1.134 132 N CA 0.778 53.689 53.050 -0.231 0.000 0.878 132 N CB -0.799 37.609 38.487 -0.133 0.000 0.972 132 N HN 0.596 nan 8.380 nan 0.000 0.456 133 G N 0.090 108.485 108.800 -0.675 0.000 2.189 133 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.267 133 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.267 133 G C -0.467 174.250 174.900 -0.305 0.000 0.975 133 G CA 0.504 45.062 45.100 -0.903 0.000 0.644 133 G HN 0.474 nan 8.290 nan 0.000 0.537 134 D N 0.061 120.381 120.400 -0.134 0.000 2.357 134 D HA 0.422 5.061 4.640 -0.001 0.000 0.242 134 D C 1.234 177.686 176.300 0.254 0.000 1.153 134 D CA -0.144 53.871 54.000 0.025 0.000 0.918 134 D CB 0.424 41.253 40.800 0.048 0.000 1.181 134 D HN 0.378 nan 8.370 nan 0.000 0.435 135 R N 1.120 121.745 120.500 0.208 0.000 2.539 135 R HA 0.341 4.680 4.340 -0.001 0.000 0.275 135 R C 0.047 176.663 176.300 0.527 0.000 1.077 135 R CA -0.281 55.983 56.100 0.274 0.000 1.097 135 R CB 0.626 30.897 30.300 -0.048 0.000 1.018 135 R HN 0.641 nan 8.270 nan 0.000 0.483 136 H N 0.000 119.405 119.070 0.557 0.000 3.037 136 H HA 0.299 4.854 4.556 -0.001 0.000 0.336 136 H C -0.998 174.529 175.328 0.332 0.000 1.323 136 H CA -0.871 55.441 56.048 0.441 0.000 1.159 136 H CB 0.680 30.588 29.762 0.244 0.000 1.882 136 H HN 0.362 nan 8.280 nan 0.000 0.535 137 I N 1.067 121.771 120.570 0.224 0.000 2.396 137 I HA 0.562 4.731 4.170 -0.001 0.000 0.292 137 I C 0.688 176.809 176.117 0.005 0.000 0.999 137 I CA -0.062 61.159 61.300 -0.133 0.000 1.310 137 I CB 1.707 39.596 38.000 -0.186 0.000 1.404 137 I HN 0.785 nan 8.210 nan 0.000 0.496 138 G N 6.023 114.782 108.800 -0.068 0.000 2.690 138 G HA2 0.704 4.664 3.960 -0.001 0.000 0.293 138 G HA3 0.704 4.664 3.960 -0.001 0.000 0.293 138 G C -1.280 173.618 174.900 -0.004 0.000 1.399 138 G CA -0.531 44.597 45.100 0.046 0.000 0.890 138 G HN 0.432 nan 8.290 nan 0.000 0.485 139 I N 1.576 122.168 120.570 0.035 0.000 2.362 139 I HA 0.285 4.455 4.170 -0.001 0.000 0.289 139 I C -1.042 175.108 176.117 0.055 0.000 0.994 139 I CA -0.754 60.578 61.300 0.054 0.000 1.158 139 I CB 1.857 39.895 38.000 0.063 0.000 1.315 139 I HN 0.222 nan 8.210 nan 0.000 0.451 140 D N 6.228 126.673 120.400 0.074 0.000 2.256 140 D HA 0.452 5.091 4.640 -0.001 0.000 0.246 140 D C -0.572 175.726 176.300 -0.004 0.000 1.042 140 D CA -0.168 53.823 54.000 -0.014 0.000 0.841 140 D CB 2.667 43.477 40.800 0.017 0.000 1.223 140 D HN 0.257 nan 8.370 nan 0.000 0.470 141 V N 0.065 119.918 119.914 -0.102 0.000 2.482 141 V HA 0.404 4.524 4.120 -0.001 0.000 0.295 141 V C 0.054 176.030 176.094 -0.197 0.000 1.026 141 V CA -0.732 61.559 62.300 -0.014 0.000 0.856 141 V CB 0.900 32.779 31.823 0.093 0.000 1.001 141 V HN 0.752 nan 8.190 nan 0.000 0.424 142 N N 2.448 121.023 118.700 -0.209 0.000 2.678 142 N HA -0.209 4.531 4.740 -0.001 0.000 0.250 142 N C 0.111 175.255 175.510 -0.610 0.000 1.136 142 N CA 1.317 54.130 53.050 -0.394 0.000 0.757 142 N CB -0.834 37.156 38.487 -0.829 0.000 1.135 142 N HN 1.265 nan 8.380 nan 0.000 0.565 143 S N -1.345 113.717 115.700 -1.063 0.000 2.567 143 S HA 0.473 4.942 4.470 -0.001 0.000 0.270 143 S C -0.054 173.865 174.600 -1.136 0.000 1.152 143 S CA -0.836 56.870 58.200 -0.824 0.000 0.835 143 S CB 1.302 64.292 63.200 -0.350 0.000 1.115 143 S HN 0.109 nan 8.310 nan 0.000 0.459 144 I N 2.076 122.252 120.570 -0.656 0.000 3.251 144 I HA 0.336 4.505 4.170 -0.001 0.000 0.277 144 I C 0.542 176.429 176.117 -0.384 0.000 1.268 144 I CA 0.693 61.689 61.300 -0.506 0.000 1.449 144 I CB -0.172 37.412 38.000 -0.694 0.000 1.083 144 I HN 0.437 nan 8.210 nan 0.000 0.464 145 K N 1.837 122.062 120.400 -0.292 0.000 2.315 145 K HA 0.189 4.509 4.320 -0.001 0.000 0.291 145 K C 0.134 176.708 176.600 -0.043 0.000 1.074 145 K CA 0.031 56.287 56.287 -0.052 0.000 0.936 145 K CB 0.444 32.938 32.500 -0.010 0.000 1.049 145 K HN 0.132 nan 8.250 nan 0.000 0.471 146 S N 2.840 118.562 115.700 0.036 0.000 2.573 146 S HA 0.010 4.480 4.470 -0.001 0.000 0.277 146 S C 1.885 176.499 174.600 0.024 0.000 1.346 146 S CA -0.381 57.839 58.200 0.032 0.000 1.034 146 S CB 0.401 63.655 63.200 0.090 0.000 0.879 146 S HN 0.638 nan 8.310 nan 0.000 0.528 147 I N -1.037 119.546 120.570 0.022 0.000 2.928 147 I HA 0.218 4.388 4.170 -0.001 0.000 0.266 147 I C 0.549 176.683 176.117 0.028 0.000 1.234 147 I CA 0.628 61.942 61.300 0.025 0.000 1.483 147 I CB -0.049 37.969 38.000 0.030 0.000 1.097 147 I HN 0.329 nan 8.210 nan 0.000 0.455 148 N N -0.589 118.133 118.700 0.037 0.000 2.859 148 N HA 0.444 5.184 4.740 -0.001 0.000 0.250 148 N C -1.424 174.116 175.510 0.050 0.000 1.341 148 N CA -0.208 52.864 53.050 0.036 0.000 0.881 148 N CB 2.431 40.938 38.487 0.034 0.000 1.516 148 N HN 0.023 nan 8.380 nan 0.000 0.503 149 T N 0.622 115.206 114.554 0.050 0.000 2.868 149 T HA 0.610 4.959 4.350 -0.001 0.000 0.306 149 T C -1.580 173.171 174.700 0.086 0.000 1.224 149 T CA -0.435 61.713 62.100 0.079 0.000 1.012 149 T CB 1.612 70.494 68.868 0.023 0.000 1.221 149 T HN 0.527 nan 8.240 nan 0.000 0.499 150 K N 1.119 121.602 120.400 0.139 0.000 2.535 150 K HA 0.619 4.938 4.320 -0.001 0.000 0.250 150 K C -0.660 176.078 176.600 0.230 0.000 0.948 150 K CA -0.411 55.960 56.287 0.140 0.000 0.796 150 K CB 1.537 34.108 32.500 0.117 0.000 1.216 150 K HN 0.549 nan 8.250 nan 0.000 0.432 151 S N 2.619 118.442 115.700 0.206 0.000 2.568 151 S HA 0.259 4.729 4.470 -0.001 0.000 0.282 151 S C -1.005 173.814 174.600 0.365 0.000 1.338 151 S CA -0.127 58.233 58.200 0.266 0.000 1.045 151 S CB 0.107 63.398 63.200 0.152 0.000 0.873 151 S HN 0.588 nan 8.310 nan 0.000 0.516 152 W N 1.389 122.790 121.300 0.169 0.000 3.129 152 W HA 0.641 5.299 4.660 -0.003 0.000 0.333 152 W C -1.389 175.225 176.519 0.158 0.000 1.141 152 W CA -1.024 56.431 57.345 0.183 0.000 1.224 152 W CB 0.659 30.264 29.460 0.242 0.000 1.393 152 W HN 0.662 nan 8.180 nan 0.000 0.499 153 A N 6.145 128.881 122.820 -0.141 0.000 2.260 153 A HA 0.577 4.896 4.320 -0.001 0.000 0.314 153 A C -1.223 176.006 177.584 -0.592 0.000 1.257 153 A CA -0.798 51.030 52.037 -0.349 0.000 0.871 153 A CB 0.656 19.555 19.000 -0.169 0.000 1.166 153 A HN 0.991 nan 8.150 nan 0.000 0.522 154 L N 2.362 123.108 121.223 -0.796 0.000 2.462 154 L HA 0.160 4.499 4.340 -0.001 0.000 0.272 154 L C 0.274 176.940 176.870 -0.340 0.000 1.166 154 L CA 0.945 55.404 54.840 -0.636 0.000 0.880 154 L CB 0.331 42.061 42.059 -0.548 0.000 1.142 154 L HN 0.716 nan 8.230 nan 0.000 0.473 155 Q N 4.118 123.735 119.800 -0.305 0.000 2.466 155 Q HA 0.208 4.547 4.340 -0.001 0.000 0.242 155 Q C -0.553 175.352 176.000 -0.159 0.000 1.046 155 Q CA -0.624 54.937 55.803 -0.403 0.000 0.841 155 Q CB 0.698 28.907 28.738 -0.883 0.000 1.193 155 Q HN 0.644 nan 8.270 nan 0.000 0.508 156 N N 1.159 119.788 118.700 -0.118 0.000 2.411 156 N HA -0.036 4.703 4.740 -0.001 0.000 0.261 156 N C 0.965 176.458 175.510 -0.028 0.000 1.248 156 N CA 1.793 54.816 53.050 -0.044 0.000 0.885 156 N CB 0.465 38.923 38.487 -0.048 0.000 1.062 156 N HN 0.824 nan 8.380 nan 0.000 0.471 157 G N 2.043 110.844 108.800 0.001 0.000 2.196 157 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.268 157 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.268 157 G C 0.245 175.142 174.900 -0.004 0.000 0.975 157 G CA 0.454 45.553 45.100 -0.002 0.000 0.648 157 G HN 0.651 nan 8.290 nan 0.000 0.538 158 K N 1.371 121.777 120.400 0.011 0.000 2.144 158 K HA 0.344 4.663 4.320 -0.001 0.000 0.270 158 K C 0.786 177.424 176.600 0.063 0.000 1.005 158 K CA -0.374 55.943 56.287 0.050 0.000 0.932 158 K CB 0.554 33.084 32.500 0.049 0.000 1.021 158 K HN 0.521 nan 8.250 nan 0.000 0.462 159 E N 1.174 121.389 120.200 0.025 0.000 2.344 159 E HA 0.264 4.613 4.350 -0.001 0.000 0.270 159 E C -0.587 175.925 176.600 -0.147 0.000 1.021 159 E CA -0.262 56.092 56.400 -0.078 0.000 0.887 159 E CB 0.925 30.598 29.700 -0.044 0.000 0.997 159 E HN 0.460 nan 8.360 nan 0.000 0.429 160 A N 3.967 126.515 122.820 -0.454 0.000 2.350 160 A HA 0.447 4.766 4.320 -0.001 0.000 0.324 160 A C -0.628 176.709 177.584 -0.412 0.000 1.118 160 A CA -0.976 50.664 52.037 -0.662 0.000 0.783 160 A CB 0.915 19.232 19.000 -1.137 0.000 1.236 160 A HN 0.531 nan 8.150 nan 0.000 0.457 161 N N 0.628 119.141 118.700 -0.312 0.000 2.400 161 N HA 0.506 5.245 4.740 -0.001 0.000 0.288 161 N C -0.908 174.432 175.510 -0.284 0.000 1.024 161 N CA -0.296 52.617 53.050 -0.229 0.000 0.894 161 N CB 1.998 40.390 38.487 -0.158 0.000 1.173 161 N HN 0.646 nan 8.380 nan 0.000 0.487 162 V N 1.241 120.888 119.914 -0.445 0.000 2.823 162 V HA 0.721 4.840 4.120 -0.001 0.000 0.312 162 V C -1.133 174.644 176.094 -0.529 0.000 1.072 162 V CA -0.523 61.466 62.300 -0.518 0.000 0.937 162 V CB 2.019 33.444 31.823 -0.664 0.000 1.013 162 V HN 0.273 nan 8.190 nan 0.000 0.430 163 V N 6.617 126.354 119.914 -0.293 0.000 2.588 163 V HA 0.609 4.728 4.120 -0.001 0.000 0.304 163 V C -0.374 175.647 176.094 -0.121 0.000 1.042 163 V CA -0.403 61.781 62.300 -0.192 0.000 0.877 163 V CB 1.694 33.444 31.823 -0.122 0.000 0.996 163 V HN 0.829 nan 8.190 nan 0.000 0.425 164 I N 3.475 123.995 120.570 -0.083 0.000 2.466 164 I HA 0.826 4.996 4.170 -0.001 0.000 0.289 164 I C -0.122 175.976 176.117 -0.032 0.000 1.026 164 I CA -0.557 60.734 61.300 -0.016 0.000 1.078 164 I CB 2.067 40.080 38.000 0.021 0.000 1.249 164 I HN 0.733 nan 8.210 nan 0.000 0.429 165 A N 5.912 128.676 122.820 -0.093 0.000 2.449 165 A HA 0.789 5.108 4.320 -0.001 0.000 0.302 165 A C -1.735 175.671 177.584 -0.296 0.000 1.048 165 A CA -0.389 51.528 52.037 -0.199 0.000 0.708 165 A CB 1.588 20.508 19.000 -0.134 0.000 1.274 165 A HN 0.550 nan 8.150 nan 0.000 0.410 166 F N 1.973 121.494 119.950 -0.715 0.000 2.493 166 F HA 0.630 5.156 4.527 -0.001 0.000 0.329 166 F C -0.405 175.187 175.800 -0.347 0.000 1.126 166 F CA -0.832 56.806 58.000 -0.603 0.000 0.937 166 F CB 1.817 40.228 39.000 -0.980 0.000 1.146 166 F HN 0.578 nan 8.300 nan 0.000 0.442 167 N N 4.350 122.482 118.700 -0.947 0.000 2.476 167 N HA 0.495 5.235 4.740 -0.001 0.000 0.257 167 N C 0.443 175.414 175.510 -0.899 0.000 0.970 167 N CA 0.161 52.819 53.050 -0.654 0.000 0.938 167 N CB 1.769 40.022 38.487 -0.389 0.000 1.144 167 N HN 0.729 nan 8.380 nan 0.000 0.500 168 A N 3.596 126.086 122.820 -0.551 0.000 1.940 168 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 168 A C 2.116 179.596 177.584 -0.173 0.000 1.176 168 A CA 1.917 53.806 52.037 -0.246 0.000 0.631 168 A CB -1.047 17.980 19.000 0.046 0.000 0.814 168 A HN 0.757 nan 8.150 nan 0.000 0.446 169 A N -0.627 122.100 122.820 -0.154 0.000 1.933 169 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 169 A C 2.264 179.778 177.584 -0.117 0.000 1.175 169 A CA 2.421 54.396 52.037 -0.103 0.000 0.628 169 A CB -0.951 17.997 19.000 -0.086 0.000 0.814 169 A HN 0.864 nan 8.150 nan 0.000 0.444 170 T N -5.003 109.446 114.554 -0.175 0.000 3.054 170 T HA 0.192 4.541 4.350 -0.001 0.000 0.255 170 T C 0.448 175.051 174.700 -0.162 0.000 1.035 170 T CA 0.512 62.526 62.100 -0.144 0.000 0.941 170 T CB -0.637 68.147 68.868 -0.140 0.000 1.026 170 T HN 0.574 nan 8.240 nan 0.000 0.533 171 N N 0.105 118.651 118.700 -0.257 0.000 2.725 171 N HA -0.125 4.614 4.740 -0.001 0.000 0.249 171 N C -0.799 174.609 175.510 -0.171 0.000 1.103 171 N CA 0.147 53.075 53.050 -0.202 0.000 0.707 171 N CB -1.275 37.236 38.487 0.040 0.000 1.043 171 N HN 0.343 nan 8.380 nan 0.000 0.553 172 V N 1.319 121.032 119.914 -0.335 0.000 2.439 172 V HA 0.350 4.470 4.120 -0.001 0.000 0.282 172 V C 0.408 176.419 176.094 -0.138 0.000 1.039 172 V CA -0.409 61.795 62.300 -0.160 0.000 0.913 172 V CB 1.845 33.583 31.823 -0.142 0.000 0.983 172 V HN 0.147 nan 8.190 nan 0.000 0.460 173 L N 4.848 126.110 121.223 0.065 0.000 2.294 173 L HA 0.532 4.872 4.340 -0.001 0.000 0.283 173 L C -0.314 176.583 176.870 0.045 0.000 1.015 173 L CA -0.040 54.883 54.840 0.139 0.000 0.831 173 L CB 1.682 43.878 42.059 0.229 0.000 1.217 173 L HN 0.701 nan 8.230 nan 0.000 0.420 174 T N 3.491 118.044 114.554 -0.001 0.000 2.797 174 T HA 0.501 4.851 4.350 -0.001 0.000 0.279 174 T C -0.302 174.400 174.700 0.003 0.000 0.991 174 T CA -0.417 61.678 62.100 -0.008 0.000 0.979 174 T CB 2.082 70.927 68.868 -0.038 0.000 0.943 174 T HN 0.226 nan 8.240 nan 0.000 0.444 175 V N 3.110 123.032 119.914 0.014 0.000 2.448 175 V HA 0.729 4.848 4.120 -0.001 0.000 0.295 175 V C 0.015 176.116 176.094 0.012 0.000 1.025 175 V CA -0.844 61.470 62.300 0.024 0.000 0.859 175 V CB 1.623 33.461 31.823 0.025 0.000 0.988 175 V HN 1.012 nan 8.190 nan 0.000 0.431 176 S N 5.989 121.686 115.700 -0.005 0.000 2.605 176 S HA 0.739 5.209 4.470 -0.001 0.000 0.308 176 S C -1.132 173.452 174.600 -0.027 0.000 1.113 176 S CA -0.586 57.607 58.200 -0.012 0.000 1.049 176 S CB 1.457 64.638 63.200 -0.032 0.000 1.001 176 S HN 0.730 nan 8.310 nan 0.000 0.480 177 L N 3.849 125.068 121.223 -0.006 0.000 2.307 177 L HA 0.745 5.084 4.340 -0.001 0.000 0.284 177 L C -0.801 176.023 176.870 -0.076 0.000 1.023 177 L CA 0.017 54.817 54.840 -0.066 0.000 0.810 177 L CB 1.914 43.943 42.059 -0.049 0.000 1.231 177 L HN 0.848 nan 8.230 nan 0.000 0.423 178 T N 3.009 117.474 114.554 -0.148 0.000 2.861 178 T HA 0.443 4.792 4.350 -0.001 0.000 0.287 178 T C -1.294 173.301 174.700 -0.175 0.000 1.003 178 T CA -0.221 61.832 62.100 -0.078 0.000 0.977 178 T CB 0.992 69.834 68.868 -0.044 0.000 0.996 178 T HN 0.266 nan 8.240 nan 0.000 0.448 179 Y N 3.078 123.392 120.300 0.023 0.000 2.335 179 Y HA 0.458 5.007 4.550 -0.002 0.000 0.339 179 Y C -1.800 174.096 175.900 -0.007 0.000 0.987 179 Y CA -1.777 56.322 58.100 -0.001 0.000 1.140 179 Y CB 0.860 39.330 38.460 0.016 0.000 1.173 179 Y HN 0.490 nan 8.280 nan 0.000 0.486 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.141 63.100 0.067 0.000 0.800 180 P CB 0.000 31.715 31.700 0.026 0.000 0.726