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 3hta_1_B DATA FIRST_RESID 6 DATA SEQUENCE DPERRQRIID AAIRVVGQKG IAGLSHRTVA AEADVPLGST TYHFATLDDL DATA SEQUENCE MVAALRQANE GFARVVAAHP ALSDPEADLS GELARVLGEW LGGDRTGVEL DATA SEQUENCE EYELYLAALR RPALRPVAAE WAEGVGALLA ARTDPTTARA LVAVLDGICL DATA SEQUENCE QVLLTDTPYD EEYAREVLTR LIPVPATRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.292 176.300 -0.013 0.000 2.045 6 D CA 0.000 53.844 54.000 -0.260 0.000 0.868 6 D CB 0.000 40.227 40.800 -0.954 0.000 0.688 7 P HA 0.234 nan 4.420 nan 0.000 0.342 7 P C 0.076 177.529 177.300 0.255 0.000 1.397 7 P CA -0.484 62.711 63.100 0.158 0.000 0.838 7 P CB 0.447 32.200 31.700 0.089 0.000 2.030 8 E N 0.087 120.367 120.200 0.133 0.000 2.351 8 E HA 0.010 4.361 4.350 0.001 0.000 0.236 8 E C 0.614 177.207 176.600 -0.012 0.000 1.341 8 E CA -0.091 56.348 56.400 0.065 0.000 1.579 8 E CB -0.222 29.505 29.700 0.044 0.000 1.393 8 E HN 0.174 nan 8.360 nan 0.000 0.438 9 R N 0.008 120.472 120.500 -0.059 0.000 2.310 9 R HA 0.052 4.392 4.340 0.001 0.000 0.202 9 R C 1.965 178.087 176.300 -0.295 0.000 0.933 9 R CA -0.079 55.957 56.100 -0.106 0.000 1.054 9 R CB -0.019 30.297 30.300 0.027 0.000 0.985 9 R HN 0.149 nan 8.270 nan 0.000 0.489 10 R N 1.614 121.768 120.500 -0.577 0.000 2.103 10 R HA -0.238 4.102 4.340 0.001 0.000 0.242 10 R C 2.110 178.378 176.300 -0.052 0.000 1.142 10 R CA 1.889 57.715 56.100 -0.457 0.000 0.960 10 R CB 0.036 30.132 30.300 -0.341 0.000 0.858 10 R HN 0.041 nan 8.270 nan 0.000 0.439 11 Q N 0.031 119.806 119.800 -0.042 0.000 2.187 11 Q HA -0.055 4.285 4.340 0.001 0.000 0.199 11 Q C 1.819 177.825 176.000 0.011 0.000 0.957 11 Q CA 1.298 57.108 55.803 0.011 0.000 0.857 11 Q CB 0.091 28.834 28.738 0.009 0.000 0.929 11 Q HN 0.210 nan 8.270 nan 0.000 0.453 12 R N 0.153 120.651 120.500 -0.004 0.000 2.073 12 R HA -0.040 4.301 4.340 0.001 0.000 0.234 12 R C 2.291 178.602 176.300 0.019 0.000 1.134 12 R CA 1.450 57.554 56.100 0.007 0.000 0.952 12 R CB -0.880 29.425 30.300 0.009 0.000 0.850 12 R HN 0.409 nan 8.270 nan 0.000 0.433 13 I N 0.632 121.225 120.570 0.037 0.000 2.252 13 I HA -0.226 3.945 4.170 0.001 0.000 0.245 13 I C 2.350 178.473 176.117 0.010 0.000 1.102 13 I CA 1.146 62.486 61.300 0.068 0.000 1.385 13 I CB -0.307 37.808 38.000 0.191 0.000 1.064 13 I HN 0.022 nan 8.210 nan 0.000 0.414 14 I N 0.741 121.323 120.570 0.020 0.000 2.226 14 I HA -0.289 3.881 4.170 0.001 0.000 0.245 14 I C 2.063 178.150 176.117 -0.049 0.000 1.100 14 I CA 1.360 62.624 61.300 -0.061 0.000 1.374 14 I CB -0.508 37.496 38.000 0.007 0.000 1.057 14 I HN 0.241 nan 8.210 nan 0.000 0.413 15 D N 1.177 121.568 120.400 -0.015 0.000 2.117 15 D HA -0.133 4.508 4.640 0.001 0.000 0.197 15 D C 2.261 178.550 176.300 -0.020 0.000 0.987 15 D CA 1.559 55.552 54.000 -0.012 0.000 0.829 15 D CB -0.177 40.623 40.800 -0.000 0.000 0.961 15 D HN 0.336 nan 8.370 nan 0.000 0.460 16 A N 1.102 123.912 122.820 -0.017 0.000 1.898 16 A HA -0.023 4.298 4.320 0.001 0.000 0.216 16 A C 2.321 179.884 177.584 -0.036 0.000 1.181 16 A CA 2.069 54.095 52.037 -0.017 0.000 0.620 16 A CB -0.694 18.304 19.000 -0.003 0.000 0.819 16 A HN 0.225 nan 8.150 nan 0.000 0.442 17 A N -0.213 122.568 122.820 -0.064 0.000 1.940 17 A HA -0.104 4.217 4.320 0.001 0.000 0.219 17 A C 2.095 179.633 177.584 -0.076 0.000 1.176 17 A CA 1.582 53.561 52.037 -0.097 0.000 0.631 17 A CB -0.545 18.348 19.000 -0.177 0.000 0.814 17 A HN 0.511 nan 8.150 nan 0.000 0.446 18 I N -1.641 118.893 120.570 -0.060 0.000 2.439 18 I HA -0.164 4.006 4.170 0.001 0.000 0.251 18 I C 2.760 178.859 176.117 -0.029 0.000 1.139 18 I CA 0.827 62.103 61.300 -0.040 0.000 1.438 18 I CB -0.226 37.758 38.000 -0.027 0.000 1.085 18 I HN 0.299 nan 8.210 nan 0.000 0.427 19 R N 0.117 120.602 120.500 -0.026 0.000 2.075 19 R HA -0.114 4.226 4.340 0.001 0.000 0.232 19 R C 2.305 178.593 176.300 -0.020 0.000 1.126 19 R CA 1.242 57.331 56.100 -0.019 0.000 0.963 19 R CB -0.183 30.109 30.300 -0.014 0.000 0.858 19 R HN 0.173 nan 8.270 nan 0.000 0.435 20 V N 0.261 120.160 119.914 -0.025 0.000 2.295 20 V HA -0.226 3.894 4.120 0.001 0.000 0.246 20 V C 2.293 178.373 176.094 -0.025 0.000 1.049 20 V CA 1.643 63.929 62.300 -0.024 0.000 1.024 20 V CB -0.353 31.452 31.823 -0.030 0.000 0.648 20 V HN 0.142 nan 8.190 nan 0.000 0.447 21 V N 1.042 120.937 119.914 -0.031 0.000 2.407 21 V HA -0.193 3.928 4.120 0.001 0.000 0.248 21 V C 2.598 178.681 176.094 -0.018 0.000 1.055 21 V CA 2.129 64.414 62.300 -0.026 0.000 1.049 21 V CB -1.406 30.399 31.823 -0.029 0.000 0.662 21 V HN 0.625 nan 8.190 nan 0.000 0.455 22 G N -1.153 107.635 108.800 -0.019 0.000 2.408 22 G HA2 -0.215 3.746 3.960 0.001 0.000 0.217 22 G HA3 -0.215 3.746 3.960 0.001 0.000 0.217 22 G C 1.510 176.399 174.900 -0.017 0.000 1.150 22 G CA 0.706 45.795 45.100 -0.018 0.000 0.776 22 G HN 0.559 nan 8.290 nan 0.000 0.542 23 Q N -0.365 119.425 119.800 -0.016 0.000 2.107 23 Q HA 0.094 4.435 4.340 0.001 0.000 0.195 23 Q C 2.220 178.212 176.000 -0.013 0.000 0.964 23 Q CA 0.633 56.427 55.803 -0.014 0.000 0.833 23 Q CB 0.034 28.765 28.738 -0.012 0.000 0.910 23 Q HN 0.154 nan 8.270 nan 0.000 0.465 24 K N 0.042 120.434 120.400 -0.013 0.000 2.379 24 K HA 0.187 4.508 4.320 0.001 0.000 0.194 24 K C 0.538 177.131 176.600 -0.012 0.000 1.031 24 K CA 0.723 57.003 56.287 -0.011 0.000 1.037 24 K CB 0.846 33.339 32.500 -0.011 0.000 0.824 24 K HN 0.318 nan 8.250 nan 0.000 0.516 25 G N 1.659 110.451 108.800 -0.013 0.000 2.733 25 G HA2 -0.251 3.710 3.960 0.001 0.000 0.686 25 G HA3 -0.251 3.710 3.960 0.001 0.000 0.686 25 G C 0.552 175.443 174.900 -0.015 0.000 1.373 25 G CA -0.212 44.881 45.100 -0.012 0.000 0.838 25 G HN 0.186 nan 8.290 nan 0.000 0.588 26 I N 0.864 121.426 120.570 -0.014 0.000 2.315 26 I HA -0.145 4.026 4.170 0.001 0.000 0.251 26 I C 2.723 178.827 176.117 -0.022 0.000 1.125 26 I CA 2.633 63.920 61.300 -0.021 0.000 1.392 26 I CB -0.146 37.844 38.000 -0.016 0.000 1.065 26 I HN 0.941 nan 8.210 nan 0.000 0.424 27 A N -0.169 122.642 122.820 -0.015 0.000 2.168 27 A HA 0.038 4.358 4.320 0.001 0.000 0.215 27 A C 2.032 179.609 177.584 -0.012 0.000 1.152 27 A CA 1.160 53.189 52.037 -0.012 0.000 0.716 27 A CB -0.828 18.167 19.000 -0.008 0.000 0.794 27 A HN 0.522 nan 8.150 nan 0.000 0.465 28 G N -1.259 107.532 108.800 -0.015 0.000 3.233 28 G HA2 0.392 4.353 3.960 0.001 0.000 0.234 28 G HA3 0.392 4.353 3.960 0.001 0.000 0.234 28 G C 0.102 174.991 174.900 -0.019 0.000 1.137 28 G CA -0.151 44.941 45.100 -0.013 0.000 0.763 28 G HN 0.351 nan 8.290 nan 0.000 0.549 29 L N 2.806 124.011 121.223 -0.031 0.000 2.260 29 L HA 0.654 4.995 4.340 0.001 0.000 0.289 29 L C 0.028 176.865 176.870 -0.055 0.000 1.057 29 L CA -0.584 54.226 54.840 -0.050 0.000 0.811 29 L CB 1.169 43.186 42.059 -0.071 0.000 1.184 29 L HN 0.088 nan 8.230 nan 0.000 0.429 30 S N 1.870 117.540 115.700 -0.050 0.000 2.651 30 S HA 0.438 4.909 4.470 0.001 0.000 0.279 30 S C 0.854 175.434 174.600 -0.033 0.000 1.148 30 S CA -0.785 57.396 58.200 -0.031 0.000 0.837 30 S CB 0.908 64.124 63.200 0.025 0.000 1.138 30 S HN 0.623 nan 8.310 nan 0.000 0.478 31 H N 0.997 120.082 119.070 0.025 0.000 2.387 31 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 31 H C 2.000 177.354 175.328 0.043 0.000 1.099 31 H CA 2.137 58.211 56.048 0.044 0.000 1.315 31 H CB 0.046 29.843 29.762 0.057 0.000 1.380 31 H HN 0.580 nan 8.280 nan 0.000 0.513 32 R N -0.060 120.531 120.500 0.152 0.000 2.073 32 R HA -0.076 4.265 4.340 0.001 0.000 0.229 32 R C 2.631 178.967 176.300 0.061 0.000 1.120 32 R CA 1.681 57.837 56.100 0.095 0.000 0.967 32 R CB -0.368 29.974 30.300 0.071 0.000 0.862 32 R HN 0.400 nan 8.270 nan 0.000 0.436 33 T N -0.261 114.317 114.554 0.040 0.000 2.788 33 T HA -0.123 4.228 4.350 0.001 0.000 0.268 33 T C 2.142 176.851 174.700 0.016 0.000 1.044 33 T CA 1.414 63.526 62.100 0.020 0.000 1.139 33 T CB -0.696 68.174 68.868 0.004 0.000 0.867 33 T HN 0.211 nan 8.240 nan 0.000 0.454 34 V N 0.727 120.649 119.914 0.013 0.000 2.379 34 V HA 0.220 4.340 4.120 0.001 0.000 0.245 34 V C 2.960 179.080 176.094 0.042 0.000 1.044 34 V CA 1.006 63.312 62.300 0.010 0.000 1.036 34 V CB -1.715 30.097 31.823 -0.017 0.000 0.664 34 V HN 0.536 nan 8.190 nan 0.000 0.453 35 A N 1.137 123.999 122.820 0.070 0.000 1.865 35 A HA -0.059 4.262 4.320 0.001 0.000 0.217 35 A C 2.540 180.158 177.584 0.056 0.000 1.191 35 A CA 2.966 55.052 52.037 0.082 0.000 0.623 35 A CB -1.292 17.767 19.000 0.097 0.000 0.826 35 A HN 1.011 nan 8.150 nan 0.000 0.444 36 A N -0.481 122.366 122.820 0.045 0.000 1.902 36 A HA -0.157 4.164 4.320 0.001 0.000 0.217 36 A C 1.999 179.598 177.584 0.026 0.000 1.181 36 A CA 2.217 54.274 52.037 0.033 0.000 0.623 36 A CB -0.491 18.526 19.000 0.027 0.000 0.818 36 A HN 0.583 nan 8.150 nan 0.000 0.443 37 E N 0.200 120.413 120.200 0.022 0.000 2.106 37 E HA 0.030 4.381 4.350 0.001 0.000 0.192 37 E C 1.695 178.305 176.600 0.017 0.000 0.984 37 E CA 1.423 57.832 56.400 0.014 0.000 0.806 37 E CB -0.365 29.338 29.700 0.005 0.000 0.750 37 E HN 0.448 nan 8.360 nan 0.000 0.458 38 A N 0.162 122.997 122.820 0.025 0.000 2.218 38 A HA 0.099 4.420 4.320 0.001 0.000 0.209 38 A C 0.405 178.009 177.584 0.033 0.000 1.168 38 A CA 0.742 52.797 52.037 0.029 0.000 0.804 38 A CB -0.218 18.806 19.000 0.040 0.000 0.834 38 A HN 0.307 nan 8.150 nan 0.000 0.482 39 D N -1.034 119.386 120.400 0.034 0.000 2.746 39 D HA -0.120 4.521 4.640 0.001 0.000 0.241 39 D C -0.248 176.077 176.300 0.041 0.000 1.140 39 D CA 1.085 55.105 54.000 0.033 0.000 0.707 39 D CB -1.692 39.123 40.800 0.025 0.000 1.034 39 D HN 1.094 nan 8.370 nan 0.000 0.423 40 V N -2.148 117.798 119.914 0.054 0.000 3.049 40 V HA 0.879 5.000 4.120 0.001 0.000 0.309 40 V C -2.429 173.708 176.094 0.072 0.000 1.148 40 V CA -1.643 60.697 62.300 0.067 0.000 0.990 40 V CB 2.218 34.094 31.823 0.089 0.000 1.039 40 V HN 0.054 nan 8.190 nan 0.000 0.430 41 P HA 0.090 nan 4.420 nan 0.000 0.268 41 P C 0.685 178.036 177.300 0.085 0.000 1.208 41 P CA -0.139 62.998 63.100 0.063 0.000 0.777 41 P CB 1.120 32.848 31.700 0.047 0.000 0.875 42 L N 2.727 123.995 121.223 0.074 0.000 2.191 42 L HA -0.039 4.302 4.340 0.001 0.000 0.212 42 L C 2.369 179.293 176.870 0.091 0.000 1.103 42 L CA 2.441 57.334 54.840 0.089 0.000 0.769 42 L CB -1.435 40.662 42.059 0.063 0.000 0.908 42 L HN 0.570 nan 8.230 nan 0.000 0.438 43 G N -1.819 107.021 108.800 0.066 0.000 2.422 43 G HA2 -0.271 3.690 3.960 0.001 0.000 0.218 43 G HA3 -0.271 3.690 3.960 0.001 0.000 0.218 43 G C 1.667 176.630 174.900 0.105 0.000 1.140 43 G CA 0.839 45.973 45.100 0.056 0.000 0.775 43 G HN 0.471 nan 8.290 nan 0.000 0.545 44 S N -0.300 115.484 115.700 0.139 0.000 2.345 44 S HA -0.128 4.342 4.470 0.001 0.000 0.220 44 S C 2.499 177.305 174.600 0.343 0.000 1.031 44 S CA 2.151 60.495 58.200 0.240 0.000 0.996 44 S CB -0.756 62.585 63.200 0.235 0.000 0.882 44 S HN 0.330 nan 8.310 nan 0.000 0.445 45 T N 1.448 116.180 114.554 0.297 0.000 2.620 45 T HA -0.177 4.174 4.350 0.001 0.000 0.267 45 T C 2.041 176.983 174.700 0.404 0.000 1.044 45 T CA 2.556 64.876 62.100 0.366 0.000 1.161 45 T CB -1.007 68.055 68.868 0.322 0.000 0.862 45 T HN 0.855 nan 8.240 nan 0.000 0.438 46 T N -0.800 113.903 114.554 0.250 0.000 2.951 46 T HA -0.080 4.271 4.350 0.001 0.000 0.268 46 T C 1.747 176.513 174.700 0.109 0.000 1.073 46 T CA 1.116 63.293 62.100 0.128 0.000 1.134 46 T CB -0.620 68.213 68.868 -0.057 0.000 0.884 46 T HN 0.514 nan 8.240 nan 0.000 0.479 47 Y N 2.006 122.287 120.300 -0.031 0.000 2.163 47 Y HA -0.086 4.465 4.550 0.002 0.000 0.288 47 Y C 2.279 178.017 175.900 -0.271 0.000 1.136 47 Y CA 1.462 59.461 58.100 -0.168 0.000 1.147 47 Y CB -0.781 37.523 38.460 -0.260 0.000 0.987 47 Y HN 0.381 nan 8.280 nan 0.000 0.509 48 H N -1.757 117.108 119.070 -0.342 0.000 2.395 48 H HA 0.076 4.632 4.556 0.001 0.000 0.299 48 H C -0.284 174.455 175.328 -0.981 0.000 1.070 48 H CA 1.618 57.208 56.048 -0.763 0.000 1.356 48 H CB -0.071 29.331 29.762 -0.600 0.000 1.401 48 H HN 0.208 nan 8.280 nan 0.000 0.524 49 F N -0.635 119.378 119.950 0.104 0.000 2.691 49 F HA 0.411 4.937 4.527 -0.001 0.000 0.371 49 F C 0.884 176.804 175.800 0.199 0.000 1.159 49 F CA -0.497 57.570 58.000 0.112 0.000 1.174 49 F CB 0.882 39.943 39.000 0.101 0.000 1.419 49 F HN 0.062 nan 8.300 nan 0.000 0.514 50 A N 1.020 123.948 122.820 0.180 0.000 1.859 50 A HA -0.157 4.163 4.320 0.001 0.000 0.218 50 A C 1.607 179.323 177.584 0.220 0.000 1.209 50 A CA 2.357 54.472 52.037 0.129 0.000 0.639 50 A CB -0.952 18.078 19.000 0.049 0.000 0.835 50 A HN 0.567 nan 8.150 nan 0.000 0.450 51 T N -4.074 110.619 114.554 0.232 0.000 2.881 51 T HA 0.479 4.830 4.350 0.001 0.000 0.278 51 T C 0.813 175.670 174.700 0.262 0.000 0.982 51 T CA -0.100 62.146 62.100 0.244 0.000 0.989 51 T CB 1.117 70.063 68.868 0.130 0.000 1.058 51 T HN 0.213 nan 8.240 nan 0.000 0.529 52 L N 0.272 121.595 121.223 0.166 0.000 2.240 52 L HA 0.130 4.470 4.340 0.001 0.000 0.211 52 L C 1.912 178.761 176.870 -0.035 0.000 1.106 52 L CA 1.564 56.385 54.840 -0.031 0.000 0.793 52 L CB -0.926 41.116 42.059 -0.028 0.000 0.927 52 L HN 0.689 nan 8.230 nan 0.000 0.446 53 D N -0.172 120.239 120.400 0.020 0.000 2.144 53 D HA -0.180 4.461 4.640 0.001 0.000 0.199 53 D C 1.616 177.926 176.300 0.017 0.000 0.984 53 D CA 1.259 55.264 54.000 0.009 0.000 0.834 53 D CB 0.007 40.822 40.800 0.026 0.000 0.955 53 D HN 0.371 nan 8.370 nan 0.000 0.465 54 D N 0.230 120.676 120.400 0.075 0.000 2.117 54 D HA -0.123 4.517 4.640 0.001 0.000 0.197 54 D C 2.162 178.510 176.300 0.079 0.000 0.987 54 D CA 0.336 54.431 54.000 0.160 0.000 0.829 54 D CB -0.187 40.782 40.800 0.280 0.000 0.961 54 D HN 0.160 nan 8.370 nan 0.000 0.460 55 L N 0.129 121.270 121.223 -0.136 0.000 2.093 55 L HA -0.015 4.326 4.340 0.001 0.000 0.208 55 L C 2.149 178.776 176.870 -0.404 0.000 1.085 55 L CA 1.357 55.814 54.840 -0.638 0.000 0.755 55 L CB -0.360 41.371 42.059 -0.547 0.000 0.904 55 L HN -0.049 nan 8.230 nan 0.000 0.435 56 M N -2.049 117.426 119.600 -0.207 0.000 2.200 56 M HA -0.132 4.349 4.480 0.001 0.000 0.265 56 M C 2.068 178.315 176.300 -0.089 0.000 1.066 56 M CA 1.087 56.305 55.300 -0.136 0.000 1.127 56 M CB -0.146 32.401 32.600 -0.089 0.000 1.379 56 M HN 0.116 nan 8.290 nan 0.000 0.420 57 V N 0.376 120.258 119.914 -0.053 0.000 2.490 57 V HA -0.245 3.875 4.120 0.001 0.000 0.250 57 V C 2.480 178.571 176.094 -0.006 0.000 1.061 57 V CA 1.971 64.266 62.300 -0.008 0.000 1.064 57 V CB -0.935 30.906 31.823 0.029 0.000 0.670 57 V HN 0.504 nan 8.190 nan 0.000 0.461 58 A N -0.482 122.310 122.820 -0.046 0.000 1.935 58 A HA 0.133 4.454 4.320 0.001 0.000 0.214 58 A C 2.363 179.907 177.584 -0.067 0.000 1.178 58 A CA 1.404 53.422 52.037 -0.031 0.000 0.640 58 A CB -0.488 18.483 19.000 -0.050 0.000 0.825 58 A HN 0.518 nan 8.150 nan 0.000 0.447 59 A N -0.444 122.302 122.820 -0.124 0.000 1.969 59 A HA 0.056 4.377 4.320 0.001 0.000 0.218 59 A C 2.074 179.638 177.584 -0.034 0.000 1.169 59 A CA 1.600 53.582 52.037 -0.091 0.000 0.635 59 A CB -0.471 18.458 19.000 -0.118 0.000 0.810 59 A HN 0.605 nan 8.150 nan 0.000 0.445 60 L N -0.241 120.969 121.223 -0.023 0.000 2.044 60 L HA -0.013 4.328 4.340 0.001 0.000 0.205 60 L C 2.345 179.232 176.870 0.029 0.000 1.075 60 L CA 1.713 56.559 54.840 0.010 0.000 0.747 60 L CB -0.639 41.429 42.059 0.016 0.000 0.903 60 L HN 0.310 nan 8.230 nan 0.000 0.435 61 R N -0.743 119.775 120.500 0.030 0.000 2.117 61 R HA -0.239 4.101 4.340 0.001 0.000 0.243 61 R C 2.324 178.653 176.300 0.049 0.000 1.143 61 R CA 1.961 58.088 56.100 0.046 0.000 0.968 61 R CB -0.365 29.964 30.300 0.047 0.000 0.863 61 R HN 0.574 nan 8.270 nan 0.000 0.444 62 Q N -0.138 119.684 119.800 0.037 0.000 2.187 62 Q HA -0.032 4.308 4.340 0.001 0.000 0.199 62 Q C 1.934 177.966 176.000 0.053 0.000 0.957 62 Q CA 1.128 56.955 55.803 0.041 0.000 0.857 62 Q CB 0.086 28.839 28.738 0.025 0.000 0.929 62 Q HN 0.351 nan 8.270 nan 0.000 0.453 63 A N 0.970 123.819 122.820 0.048 0.000 1.930 63 A HA -0.162 4.158 4.320 0.001 0.000 0.217 63 A C 1.659 179.305 177.584 0.103 0.000 1.175 63 A CA 1.372 53.450 52.037 0.068 0.000 0.627 63 A CB -0.564 18.467 19.000 0.051 0.000 0.815 63 A HN 0.417 nan 8.150 nan 0.000 0.443 64 N N 0.318 119.068 118.700 0.083 0.000 2.588 64 N HA -0.133 4.608 4.740 0.001 0.000 0.190 64 N C 1.285 176.893 175.510 0.162 0.000 1.094 64 N CA 1.021 54.132 53.050 0.102 0.000 0.921 64 N CB -0.334 38.213 38.487 0.100 0.000 0.959 64 N HN 0.679 nan 8.380 nan 0.000 0.448 65 E N -0.313 119.971 120.200 0.140 0.000 2.274 65 E HA -0.040 4.310 4.350 0.001 0.000 0.194 65 E C 1.884 178.594 176.600 0.183 0.000 0.996 65 E CA 0.564 57.046 56.400 0.138 0.000 0.840 65 E CB -0.052 29.707 29.700 0.097 0.000 0.772 65 E HN 0.390 nan 8.360 nan 0.000 0.491 66 G N 0.895 109.846 108.800 0.251 0.000 2.453 66 G HA2 -0.292 3.669 3.960 0.001 0.000 0.215 66 G HA3 -0.292 3.669 3.960 0.001 0.000 0.215 66 G C 1.298 176.471 174.900 0.456 0.000 1.201 66 G CA 0.433 45.748 45.100 0.358 0.000 0.784 66 G HN 0.261 nan 8.290 nan 0.000 0.545 67 F N 2.332 122.444 119.950 0.270 0.000 2.171 67 F HA 0.053 4.581 4.527 0.002 0.000 0.300 67 F C 2.863 178.673 175.800 0.016 0.000 1.090 67 F CA 1.334 59.270 58.000 -0.107 0.000 1.293 67 F CB -0.103 38.645 39.000 -0.421 0.000 1.013 67 F HN 0.228 nan 8.300 nan 0.000 0.486 68 A N 0.508 123.471 122.820 0.240 0.000 1.933 68 A HA -0.185 4.135 4.320 0.001 0.000 0.218 68 A C 2.332 179.949 177.584 0.055 0.000 1.175 68 A CA 1.609 53.728 52.037 0.137 0.000 0.628 68 A CB -0.616 18.466 19.000 0.137 0.000 0.814 68 A HN 0.423 nan 8.150 nan 0.000 0.444 69 R N -0.601 119.943 120.500 0.073 0.000 2.062 69 R HA -0.085 4.256 4.340 0.001 0.000 0.231 69 R C 2.070 178.388 176.300 0.030 0.000 1.136 69 R CA 1.527 57.659 56.100 0.054 0.000 0.948 69 R CB -0.808 29.535 30.300 0.072 0.000 0.845 69 R HN 0.398 nan 8.270 nan 0.000 0.430 70 V N 0.989 120.911 119.914 0.012 0.000 2.332 70 V HA -0.226 3.895 4.120 0.001 0.000 0.248 70 V C 2.470 178.553 176.094 -0.019 0.000 1.055 70 V CA 1.692 63.992 62.300 0.000 0.000 1.038 70 V CB -0.502 31.273 31.823 -0.080 0.000 0.651 70 V HN 0.124 nan 8.190 nan 0.000 0.450 71 V N 0.302 120.106 119.914 -0.184 0.000 2.407 71 V HA -0.267 3.854 4.120 0.001 0.000 0.248 71 V C 2.696 178.793 176.094 0.005 0.000 1.055 71 V CA 2.020 64.237 62.300 -0.138 0.000 1.049 71 V CB -1.064 30.673 31.823 -0.143 0.000 0.662 71 V HN 0.578 nan 8.190 nan 0.000 0.455 72 A N -0.165 122.661 122.820 0.010 0.000 1.972 72 A HA 0.018 4.338 4.320 0.001 0.000 0.219 72 A C 2.089 179.687 177.584 0.023 0.000 1.169 72 A CA 1.543 53.592 52.037 0.019 0.000 0.635 72 A CB -0.481 18.529 19.000 0.017 0.000 0.810 72 A HN 0.607 nan 8.150 nan 0.000 0.446 73 A N -1.357 121.487 122.820 0.040 0.000 2.359 73 A HA 0.217 4.538 4.320 0.001 0.000 0.240 73 A C 0.482 177.968 177.584 -0.163 0.000 1.306 73 A CA -0.051 51.967 52.037 -0.031 0.000 0.898 73 A CB -0.451 18.535 19.000 -0.024 0.000 0.956 73 A HN 0.555 nan 8.150 nan 0.000 0.497 74 H N -0.215 118.831 119.070 -0.039 0.000 2.597 74 H HA 0.126 4.683 4.556 0.001 0.000 0.225 74 H C -2.051 173.260 175.328 -0.030 0.000 1.422 74 H CA -0.906 55.121 56.048 -0.035 0.000 1.335 74 H CB 0.809 30.541 29.762 -0.049 0.000 1.783 74 H HN 0.329 nan 8.280 nan 0.000 0.513 75 P HA -0.117 nan 4.420 nan 0.000 0.223 75 P C 1.377 178.692 177.300 0.024 0.000 1.144 75 P CA 0.800 63.911 63.100 0.018 0.000 0.783 75 P CB 0.234 31.931 31.700 -0.005 0.000 0.771 76 A N -0.529 122.313 122.820 0.037 0.000 2.216 76 A HA -0.070 4.251 4.320 0.001 0.000 0.214 76 A C 1.967 179.574 177.584 0.039 0.000 1.160 76 A CA 0.536 52.594 52.037 0.036 0.000 0.725 76 A CB -1.275 17.752 19.000 0.044 0.000 0.784 76 A HN 0.119 nan 8.150 nan 0.000 0.472 77 L N -0.678 120.574 121.223 0.048 0.000 2.465 77 L HA 0.045 4.385 4.340 0.001 0.000 0.224 77 L C 1.824 178.698 176.870 0.006 0.000 1.145 77 L CA 1.759 56.613 54.840 0.023 0.000 0.834 77 L CB -0.253 41.815 42.059 0.015 0.000 0.944 77 L HN 0.272 nan 8.230 nan 0.000 0.451 78 S N -2.210 113.495 115.700 0.008 0.000 2.526 78 S HA 0.105 4.576 4.470 0.001 0.000 0.220 78 S C 0.284 174.885 174.600 0.000 0.000 1.017 78 S CA -0.443 57.756 58.200 -0.001 0.000 0.930 78 S CB 0.158 63.357 63.200 -0.003 0.000 0.856 78 S HN 0.393 nan 8.310 nan 0.000 0.497 79 D N 2.754 123.156 120.400 0.005 0.000 2.371 79 D HA 0.173 4.813 4.640 0.001 0.000 0.256 79 D C -1.863 174.439 176.300 0.002 0.000 1.193 79 D CA -1.958 52.044 54.000 0.003 0.000 0.881 79 D CB 1.281 42.084 40.800 0.006 0.000 1.143 79 D HN -0.032 nan 8.370 nan 0.000 0.473 80 P HA -0.117 nan 4.420 nan 0.000 0.216 80 P C 0.765 178.066 177.300 0.001 0.000 1.150 80 P CA 0.901 64.001 63.100 -0.001 0.000 0.837 80 P CB 0.296 31.995 31.700 -0.002 0.000 0.786 81 E N -0.654 119.547 120.200 0.002 0.000 2.418 81 E HA 0.061 4.411 4.350 0.001 0.000 0.197 81 E C 0.971 177.574 176.600 0.006 0.000 1.026 81 E CA 0.251 56.653 56.400 0.003 0.000 0.862 81 E CB -0.469 29.232 29.700 0.003 0.000 0.799 81 E HN 0.180 nan 8.360 nan 0.000 0.518 82 A N 1.534 124.358 122.820 0.008 0.000 2.302 82 A HA 0.148 4.469 4.320 0.001 0.000 0.285 82 A C -0.112 177.479 177.584 0.011 0.000 1.105 82 A CA -0.569 51.475 52.037 0.012 0.000 0.816 82 A CB 0.533 19.543 19.000 0.018 0.000 1.067 82 A HN -0.121 nan 8.150 nan 0.000 0.489 83 D N 1.299 121.708 120.400 0.014 0.000 2.383 83 D HA 0.087 4.728 4.640 0.001 0.000 0.252 83 D C 0.980 177.287 176.300 0.012 0.000 1.166 83 D CA -0.008 53.999 54.000 0.012 0.000 0.879 83 D CB 0.556 41.365 40.800 0.014 0.000 1.164 83 D HN 0.415 nan 8.370 nan 0.000 0.462 84 L N 3.190 124.416 121.223 0.005 0.000 2.007 84 L HA -0.173 4.168 4.340 0.001 0.000 0.205 84 L C 2.218 179.090 176.870 0.002 0.000 1.073 84 L CA 1.435 56.276 54.840 0.002 0.000 0.744 84 L CB -0.495 41.561 42.059 -0.004 0.000 0.898 84 L HN 0.566 nan 8.230 nan 0.000 0.435 85 S N -0.711 114.990 115.700 0.002 0.000 2.382 85 S HA -0.128 4.342 4.470 0.001 0.000 0.228 85 S C 1.969 176.576 174.600 0.013 0.000 1.027 85 S CA 1.038 59.240 58.200 0.003 0.000 0.991 85 S CB -1.035 62.162 63.200 -0.005 0.000 0.823 85 S HN 0.500 nan 8.310 nan 0.000 0.469 86 G N 1.092 109.902 108.800 0.016 0.000 2.408 86 G HA2 -0.143 3.817 3.960 0.001 0.000 0.217 86 G HA3 -0.143 3.817 3.960 0.001 0.000 0.217 86 G C 1.448 176.371 174.900 0.037 0.000 1.150 86 G CA 0.912 46.029 45.100 0.028 0.000 0.776 86 G HN 0.582 nan 8.290 nan 0.000 0.542 87 E N -0.389 119.828 120.200 0.029 0.000 2.158 87 E HA 0.038 4.388 4.350 0.001 0.000 0.191 87 E C 2.287 178.863 176.600 -0.040 0.000 0.982 87 E CA 0.155 56.572 56.400 0.027 0.000 0.823 87 E CB -0.244 29.481 29.700 0.042 0.000 0.766 87 E HN 0.221 nan 8.360 nan 0.000 0.468 88 L N 0.136 121.346 121.223 -0.022 0.000 2.093 88 L HA 0.088 4.429 4.340 0.001 0.000 0.208 88 L C 2.096 178.973 176.870 0.012 0.000 1.085 88 L CA 1.890 56.715 54.840 -0.026 0.000 0.755 88 L CB -1.080 40.980 42.059 0.002 0.000 0.904 88 L HN 0.209 nan 8.230 nan 0.000 0.435 89 A N -1.314 121.542 122.820 0.060 0.000 2.014 89 A HA -0.168 4.152 4.320 0.001 0.000 0.218 89 A C 2.492 180.189 177.584 0.189 0.000 1.163 89 A CA 1.222 53.357 52.037 0.163 0.000 0.652 89 A CB -0.441 18.639 19.000 0.134 0.000 0.808 89 A HN 0.371 nan 8.150 nan 0.000 0.449 90 R N -0.716 119.831 120.500 0.078 0.000 2.093 90 R HA 0.000 4.341 4.340 0.001 0.000 0.224 90 R C 1.868 178.133 176.300 -0.058 0.000 1.101 90 R CA 1.173 57.316 56.100 0.072 0.000 0.979 90 R CB -0.187 30.169 30.300 0.092 0.000 0.877 90 R HN 0.316 nan 8.270 nan 0.000 0.441 91 V N 1.409 121.168 119.914 -0.259 0.000 2.343 91 V HA -0.255 3.865 4.120 0.001 0.000 0.247 91 V C 2.292 178.273 176.094 -0.187 0.000 1.051 91 V CA 1.582 63.623 62.300 -0.431 0.000 1.036 91 V CB -0.334 31.174 31.823 -0.525 0.000 0.654 91 V HN 0.349 nan 8.190 nan 0.000 0.451 92 L N 0.151 121.321 121.223 -0.088 0.000 2.042 92 L HA -0.120 4.221 4.340 0.001 0.000 0.210 92 L C 2.657 179.382 176.870 -0.241 0.000 1.076 92 L CA 1.850 56.648 54.840 -0.071 0.000 0.749 92 L CB -1.363 40.634 42.059 -0.104 0.000 0.893 92 L HN 0.490 nan 8.230 nan 0.000 0.432 93 G N -0.365 108.277 108.800 -0.265 0.000 2.446 93 G HA2 -0.264 3.697 3.960 0.001 0.000 0.217 93 G HA3 -0.264 3.697 3.960 0.001 0.000 0.217 93 G C 1.423 176.308 174.900 -0.024 0.000 1.168 93 G CA 0.647 45.651 45.100 -0.159 0.000 0.771 93 G HN 0.375 nan 8.290 nan 0.000 0.551 94 E N -0.740 119.480 120.200 0.033 0.000 2.038 94 E HA -0.198 4.153 4.350 0.001 0.000 0.195 94 E C 2.059 178.702 176.600 0.072 0.000 1.000 94 E CA 1.148 57.588 56.400 0.066 0.000 0.803 94 E CB -0.265 29.502 29.700 0.113 0.000 0.750 94 E HN 0.569 nan 8.360 nan 0.000 0.448 95 W N 1.396 122.632 121.300 -0.107 0.000 2.315 95 W HA -0.213 4.447 4.660 0.001 0.000 0.323 95 W C 1.915 178.407 176.519 -0.046 0.000 1.233 95 W CA 1.599 58.902 57.345 -0.069 0.000 1.267 95 W CB -0.556 28.879 29.460 -0.041 0.000 1.160 95 W HN 0.014 nan 8.180 nan 0.000 0.474 96 L N 0.197 121.413 121.223 -0.012 0.000 2.265 96 L HA -0.095 4.245 4.340 0.001 0.000 0.215 96 L C 2.450 179.213 176.870 -0.179 0.000 1.117 96 L CA 1.280 56.005 54.840 -0.192 0.000 0.782 96 L CB -1.295 40.682 42.059 -0.136 0.000 0.914 96 L HN 0.250 nan 8.230 nan 0.000 0.441 97 G N -0.634 108.102 108.800 -0.107 0.000 2.712 97 G HA2 0.096 4.057 3.960 0.001 0.000 0.212 97 G HA3 0.096 4.057 3.960 0.001 0.000 0.212 97 G C 0.925 175.771 174.900 -0.090 0.000 1.142 97 G CA 0.387 45.447 45.100 -0.067 0.000 0.789 97 G HN 0.415 nan 8.290 nan 0.000 0.535 98 G N 0.041 108.756 108.800 -0.142 0.000 2.525 98 G HA2 0.263 4.224 3.960 0.001 0.000 0.276 98 G HA3 0.263 4.224 3.960 0.001 0.000 0.276 98 G C -0.429 174.383 174.900 -0.147 0.000 1.388 98 G CA -0.237 44.783 45.100 -0.133 0.000 1.050 98 G HN 0.111 nan 8.290 nan 0.000 0.520 99 D N 0.141 120.467 120.400 -0.123 0.000 2.518 99 D HA 0.240 4.880 4.640 0.001 0.000 0.270 99 D C 1.958 178.172 176.300 -0.145 0.000 1.338 99 D CA 0.842 54.778 54.000 -0.107 0.000 0.983 99 D CB 0.349 41.100 40.800 -0.081 0.000 1.126 99 D HN 0.543 nan 8.370 nan 0.000 0.543 100 R N 3.017 123.440 120.500 -0.128 0.000 2.136 100 R HA -0.248 4.093 4.340 0.001 0.000 0.242 100 R C 2.377 178.599 176.300 -0.131 0.000 1.131 100 R CA 2.538 58.554 56.100 -0.140 0.000 0.937 100 R CB -2.022 28.220 30.300 -0.097 0.000 0.863 100 R HN 0.651 nan 8.270 nan 0.000 0.435 101 T N -1.226 113.273 114.554 -0.092 0.000 2.849 101 T HA -0.008 4.342 4.350 0.001 0.000 0.270 101 T C 2.084 176.738 174.700 -0.076 0.000 1.066 101 T CA 1.937 63.994 62.100 -0.071 0.000 1.130 101 T CB -0.661 68.177 68.868 -0.050 0.000 0.864 101 T HN 0.673 nan 8.240 nan 0.000 0.481 102 G N 0.215 108.955 108.800 -0.099 0.000 2.408 102 G HA2 -0.017 3.944 3.960 0.001 0.000 0.215 102 G HA3 -0.017 3.944 3.960 0.001 0.000 0.215 102 G C 1.664 176.484 174.900 -0.134 0.000 1.156 102 G CA 0.775 45.819 45.100 -0.093 0.000 0.793 102 G HN 0.500 nan 8.290 nan 0.000 0.535 103 V N 0.707 120.461 119.914 -0.267 0.000 2.358 103 V HA -0.137 3.983 4.120 0.001 0.000 0.246 103 V C 2.598 178.594 176.094 -0.163 0.000 1.047 103 V CA 1.992 64.022 62.300 -0.451 0.000 1.035 103 V CB -0.515 30.848 31.823 -0.767 0.000 0.658 103 V HN 0.411 nan 8.190 nan 0.000 0.452 104 E N 0.010 120.138 120.200 -0.121 0.000 2.097 104 E HA -0.272 4.079 4.350 0.001 0.000 0.196 104 E C 2.215 178.839 176.600 0.039 0.000 1.000 104 E CA 1.742 58.124 56.400 -0.030 0.000 0.804 104 E CB -0.215 29.455 29.700 -0.050 0.000 0.740 104 E HN 0.584 nan 8.360 nan 0.000 0.454 105 L N 0.945 122.175 121.223 0.013 0.000 2.027 105 L HA -0.204 4.137 4.340 0.001 0.000 0.206 105 L C 2.488 179.399 176.870 0.067 0.000 1.074 105 L CA 1.654 56.511 54.840 0.028 0.000 0.745 105 L CB -0.175 41.886 42.059 0.003 0.000 0.898 105 L HN 0.107 nan 8.230 nan 0.000 0.433 106 E N -0.985 119.270 120.200 0.091 0.000 2.058 106 E HA -0.311 4.039 4.350 0.001 0.000 0.194 106 E C 2.082 178.765 176.600 0.139 0.000 0.997 106 E CA 1.728 58.208 56.400 0.133 0.000 0.801 106 E CB -0.350 29.500 29.700 0.250 0.000 0.746 106 E HN 0.617 nan 8.360 nan 0.000 0.450 107 Y N 1.120 121.488 120.300 0.115 0.000 2.293 107 Y HA -0.137 4.415 4.550 0.002 0.000 0.291 107 Y C 2.244 178.214 175.900 0.117 0.000 1.137 107 Y CA 1.844 60.023 58.100 0.132 0.000 1.202 107 Y CB 0.076 38.614 38.460 0.132 0.000 0.990 107 Y HN 0.152 nan 8.280 nan 0.000 0.537 108 E N -0.095 120.238 120.200 0.221 0.000 2.051 108 E HA -0.211 4.140 4.350 0.001 0.000 0.192 108 E C 2.077 178.717 176.600 0.066 0.000 0.991 108 E CA 1.366 57.841 56.400 0.125 0.000 0.799 108 E CB -0.283 29.460 29.700 0.072 0.000 0.748 108 E HN 0.473 nan 8.360 nan 0.000 0.449 109 L N 0.127 121.382 121.223 0.053 0.000 2.093 109 L HA -0.184 4.157 4.340 0.001 0.000 0.208 109 L C 2.553 179.432 176.870 0.015 0.000 1.085 109 L CA 1.185 56.037 54.840 0.019 0.000 0.755 109 L CB -0.527 41.541 42.059 0.015 0.000 0.904 109 L HN 0.301 nan 8.230 nan 0.000 0.435 110 Y N 0.799 121.022 120.300 -0.129 0.000 2.165 110 Y HA -0.243 4.308 4.550 0.002 0.000 0.286 110 Y C 2.175 177.978 175.900 -0.161 0.000 1.155 110 Y CA 1.558 59.530 58.100 -0.214 0.000 1.164 110 Y CB -0.255 37.930 38.460 -0.458 0.000 0.978 110 Y HN 0.028 nan 8.280 nan 0.000 0.513 111 L N -0.274 120.823 121.223 -0.210 0.000 2.313 111 L HA -0.003 4.338 4.340 0.001 0.000 0.214 111 L C 2.591 179.371 176.870 -0.150 0.000 1.119 111 L CA 0.663 55.364 54.840 -0.231 0.000 0.809 111 L CB -0.787 41.261 42.059 -0.019 0.000 0.933 111 L HN 0.285 nan 8.230 nan 0.000 0.449 112 A N 0.420 123.183 122.820 -0.095 0.000 2.186 112 A HA -0.090 4.230 4.320 0.001 0.000 0.219 112 A C 2.376 179.910 177.584 -0.084 0.000 1.159 112 A CA 1.413 53.410 52.037 -0.067 0.000 0.680 112 A CB -0.426 18.547 19.000 -0.044 0.000 0.787 112 A HN 0.388 nan 8.150 nan 0.000 0.467 113 A N -0.629 122.112 122.820 -0.132 0.000 2.206 113 A HA 0.176 4.497 4.320 0.001 0.000 0.211 113 A C 1.904 179.422 177.584 -0.110 0.000 1.158 113 A CA 0.740 52.705 52.037 -0.119 0.000 0.761 113 A CB -0.426 18.481 19.000 -0.155 0.000 0.801 113 A HN 0.537 nan 8.150 nan 0.000 0.473 114 L N -0.920 120.232 121.223 -0.118 0.000 2.012 114 L HA -0.140 4.200 4.340 0.001 0.000 0.210 114 L C 1.863 178.699 176.870 -0.057 0.000 1.073 114 L CA 1.574 56.361 54.840 -0.089 0.000 0.748 114 L CB -0.114 41.899 42.059 -0.076 0.000 0.891 114 L HN 0.346 nan 8.230 nan 0.000 0.431 115 R N -0.426 120.046 120.500 -0.048 0.000 2.472 115 R HA 0.220 4.561 4.340 0.001 0.000 0.279 115 R C -0.213 176.071 176.300 -0.027 0.000 0.953 115 R CA -0.064 56.017 56.100 -0.032 0.000 1.088 115 R CB 0.556 30.841 30.300 -0.024 0.000 1.197 115 R HN 0.331 nan 8.270 nan 0.000 0.536 116 R N 0.833 121.312 120.500 -0.034 0.000 2.352 116 R HA 0.252 4.593 4.340 0.001 0.000 0.304 116 R C -2.152 174.133 176.300 -0.025 0.000 1.104 116 R CA -1.736 54.349 56.100 -0.026 0.000 0.991 116 R CB 1.503 31.786 30.300 -0.027 0.000 1.140 116 R HN -0.193 nan 8.270 nan 0.000 0.540 117 P HA -0.246 nan 4.420 nan 0.000 0.217 117 P C 1.022 178.316 177.300 -0.009 0.000 1.148 117 P CA 1.346 64.438 63.100 -0.014 0.000 0.834 117 P CB 0.345 32.041 31.700 -0.008 0.000 0.783 118 A N -1.651 121.166 122.820 -0.005 0.000 2.167 118 A HA -0.022 4.298 4.320 0.001 0.000 0.214 118 A C 1.961 179.545 177.584 0.000 0.000 1.151 118 A CA 0.880 52.918 52.037 0.002 0.000 0.735 118 A CB -1.169 17.837 19.000 0.010 0.000 0.802 118 A HN 0.177 nan 8.150 nan 0.000 0.467 119 L N -1.820 119.396 121.223 -0.012 0.000 2.513 119 L HA 0.085 4.426 4.340 0.001 0.000 0.222 119 L C 2.481 179.340 176.870 -0.018 0.000 1.096 119 L CA 0.086 54.916 54.840 -0.016 0.000 0.857 119 L CB -0.164 41.876 42.059 -0.033 0.000 1.026 119 L HN 0.310 nan 8.230 nan 0.000 0.469 120 R N 0.564 121.051 120.500 -0.023 0.000 2.083 120 R HA -0.177 4.164 4.340 0.001 0.000 0.237 120 R C -0.408 175.894 176.300 0.004 0.000 1.137 120 R CA 1.702 57.788 56.100 -0.023 0.000 0.951 120 R CB -1.482 28.804 30.300 -0.024 0.000 0.851 120 R HN 0.263 nan 8.270 nan 0.000 0.434 121 P HA -0.156 nan 4.420 nan 0.000 0.215 121 P C 1.263 178.584 177.300 0.036 0.000 1.157 121 P CA 1.199 64.311 63.100 0.020 0.000 0.874 121 P CB 0.047 31.757 31.700 0.017 0.000 0.790 122 V N -0.076 119.860 119.914 0.038 0.000 2.407 122 V HA -0.240 3.880 4.120 0.001 0.000 0.248 122 V C 2.406 178.557 176.094 0.096 0.000 1.055 122 V CA 2.142 64.476 62.300 0.056 0.000 1.049 122 V CB -1.773 30.077 31.823 0.046 0.000 0.662 122 V HN 0.108 nan 8.190 nan 0.000 0.455 123 A N -0.052 122.825 122.820 0.096 0.000 1.969 123 A HA 0.007 4.327 4.320 0.001 0.000 0.218 123 A C 2.380 180.116 177.584 0.253 0.000 1.169 123 A CA 1.701 53.852 52.037 0.190 0.000 0.635 123 A CB -0.552 18.456 19.000 0.013 0.000 0.810 123 A HN 0.552 nan 8.150 nan 0.000 0.445 124 A N -0.138 122.765 122.820 0.137 0.000 1.968 124 A HA -0.104 4.217 4.320 0.001 0.000 0.217 124 A C 1.813 179.451 177.584 0.089 0.000 1.169 124 A CA 1.421 53.525 52.037 0.112 0.000 0.638 124 A CB -0.443 18.588 19.000 0.051 0.000 0.812 124 A HN 0.616 nan 8.150 nan 0.000 0.446 125 E N -1.369 118.883 120.200 0.087 0.000 2.097 125 E HA -0.281 4.070 4.350 0.001 0.000 0.196 125 E C 1.665 178.287 176.600 0.036 0.000 1.000 125 E CA 1.546 57.977 56.400 0.051 0.000 0.804 125 E CB -0.271 29.465 29.700 0.061 0.000 0.740 125 E HN 0.896 nan 8.360 nan 0.000 0.454 126 W N 1.231 122.481 121.300 -0.084 0.000 2.355 126 W HA -0.189 4.470 4.660 -0.001 0.000 0.309 126 W C 2.283 178.688 176.519 -0.189 0.000 1.206 126 W CA 2.079 59.310 57.345 -0.188 0.000 1.284 126 W CB -0.386 28.858 29.460 -0.360 0.000 1.145 126 W HN 0.006 nan 8.180 nan 0.000 0.502 127 A N 0.249 122.896 122.820 -0.287 0.000 1.929 127 A HA -0.145 4.176 4.320 0.001 0.000 0.216 127 A C 1.890 179.260 177.584 -0.356 0.000 1.176 127 A CA 1.605 53.335 52.037 -0.511 0.000 0.628 127 A CB -0.679 18.259 19.000 -0.103 0.000 0.816 127 A HN 0.376 nan 8.150 nan 0.000 0.444 128 E N -0.158 119.925 120.200 -0.194 0.000 2.077 128 E HA -0.136 4.214 4.350 0.001 0.000 0.193 128 E C 2.157 178.653 176.600 -0.174 0.000 0.989 128 E CA 1.189 57.505 56.400 -0.140 0.000 0.800 128 E CB -0.627 29.029 29.700 -0.073 0.000 0.746 128 E HN 0.571 nan 8.360 nan 0.000 0.452 129 G N 1.374 110.048 108.800 -0.210 0.000 2.404 129 G HA2 -0.199 3.762 3.960 0.001 0.000 0.215 129 G HA3 -0.199 3.762 3.960 0.001 0.000 0.215 129 G C 1.865 176.621 174.900 -0.240 0.000 1.174 129 G CA 0.983 45.969 45.100 -0.190 0.000 0.780 129 G HN 0.160 nan 8.290 nan 0.000 0.537 130 V N 1.646 121.309 119.914 -0.417 0.000 2.295 130 V HA -0.054 4.066 4.120 0.001 0.000 0.246 130 V C 3.171 179.107 176.094 -0.263 0.000 1.049 130 V CA 1.967 64.039 62.300 -0.380 0.000 1.024 130 V CB -1.194 30.223 31.823 -0.676 0.000 0.648 130 V HN 0.430 nan 8.190 nan 0.000 0.447 131 G N -0.312 108.321 108.800 -0.278 0.000 2.442 131 G HA2 -0.236 3.725 3.960 0.001 0.000 0.219 131 G HA3 -0.236 3.725 3.960 0.001 0.000 0.219 131 G C 1.754 176.581 174.900 -0.123 0.000 1.141 131 G CA 1.202 46.195 45.100 -0.179 0.000 0.763 131 G HN 0.618 nan 8.290 nan 0.000 0.554 132 A N 0.477 123.226 122.820 -0.119 0.000 1.873 132 A HA 0.074 4.395 4.320 0.001 0.000 0.215 132 A C 2.354 179.895 177.584 -0.071 0.000 1.186 132 A CA 1.700 53.688 52.037 -0.082 0.000 0.616 132 A CB -0.549 18.406 19.000 -0.074 0.000 0.823 132 A HN 0.455 nan 8.150 nan 0.000 0.442 133 L N -0.663 120.511 121.223 -0.081 0.000 2.013 133 L HA -0.153 4.188 4.340 0.001 0.000 0.212 133 L C 2.043 178.880 176.870 -0.055 0.000 1.073 133 L CA 1.885 56.688 54.840 -0.062 0.000 0.753 133 L CB -0.715 41.304 42.059 -0.065 0.000 0.890 133 L HN 0.267 nan 8.230 nan 0.000 0.432 134 L N -0.217 120.965 121.223 -0.068 0.000 2.376 134 L HA 0.042 4.383 4.340 0.001 0.000 0.219 134 L C 2.526 179.368 176.870 -0.047 0.000 1.133 134 L CA 1.470 56.276 54.840 -0.056 0.000 0.816 134 L CB -1.554 40.465 42.059 -0.066 0.000 0.933 134 L HN 0.363 nan 8.230 nan 0.000 0.449 135 A N -0.818 121.971 122.820 -0.051 0.000 2.172 135 A HA 0.075 4.396 4.320 0.001 0.000 0.216 135 A C 2.297 179.862 177.584 -0.032 0.000 1.154 135 A CA 1.204 53.217 52.037 -0.041 0.000 0.701 135 A CB -0.477 18.497 19.000 -0.044 0.000 0.789 135 A HN 0.319 nan 8.150 nan 0.000 0.465 136 A N -1.095 121.707 122.820 -0.030 0.000 2.238 136 A HA 0.184 4.504 4.320 0.001 0.000 0.210 136 A C 2.009 179.581 177.584 -0.019 0.000 1.179 136 A CA 0.403 52.426 52.037 -0.023 0.000 0.827 136 A CB -0.045 18.942 19.000 -0.022 0.000 0.856 136 A HN 0.441 nan 8.150 nan 0.000 0.488 137 R N -1.846 118.641 120.500 -0.021 0.000 2.394 137 R HA 0.172 4.513 4.340 0.001 0.000 0.220 137 R C -0.028 176.262 176.300 -0.016 0.000 0.887 137 R CA 0.787 56.877 56.100 -0.017 0.000 1.034 137 R CB 0.676 30.966 30.300 -0.016 0.000 1.179 137 R HN 0.346 nan 8.270 nan 0.000 0.561 138 T N 0.492 115.035 114.554 -0.020 0.000 2.821 138 T HA 0.074 4.424 4.350 0.001 0.000 0.306 138 T C -1.709 172.979 174.700 -0.021 0.000 1.313 138 T CA -0.936 61.153 62.100 -0.018 0.000 1.012 138 T CB 1.554 70.410 68.868 -0.018 0.000 1.298 138 T HN 0.212 nan 8.240 nan 0.000 0.502 139 D N 2.192 122.581 120.400 -0.018 0.000 2.390 139 D HA 0.085 4.726 4.640 0.001 0.000 0.236 139 D C -1.747 174.539 176.300 -0.023 0.000 1.189 139 D CA -0.927 53.062 54.000 -0.018 0.000 0.887 139 D CB 0.649 41.440 40.800 -0.014 0.000 1.198 139 D HN 0.214 nan 8.370 nan 0.000 0.444 140 P HA -0.120 nan 4.420 nan 0.000 0.216 140 P C 1.358 178.643 177.300 -0.026 0.000 1.150 140 P CA 1.579 64.663 63.100 -0.027 0.000 0.837 140 P CB 0.043 31.729 31.700 -0.025 0.000 0.786 141 T N -1.427 113.115 114.554 -0.020 0.000 2.777 141 T HA -0.105 4.246 4.350 0.001 0.000 0.266 141 T C 1.744 176.433 174.700 -0.017 0.000 1.040 141 T CA 1.861 63.951 62.100 -0.016 0.000 1.141 141 T CB -1.243 67.618 68.868 -0.011 0.000 0.868 141 T HN 0.172 nan 8.240 nan 0.000 0.444 142 T N 1.935 116.478 114.554 -0.018 0.000 2.821 142 T HA 0.026 4.377 4.350 0.001 0.000 0.267 142 T C 2.397 177.082 174.700 -0.025 0.000 1.046 142 T CA 1.050 63.139 62.100 -0.017 0.000 1.139 142 T CB -0.461 68.397 68.868 -0.016 0.000 0.871 142 T HN 0.426 nan 8.240 nan 0.000 0.454 143 A N 1.773 124.573 122.820 -0.033 0.000 1.873 143 A HA -0.084 4.237 4.320 0.001 0.000 0.215 143 A C 2.284 179.834 177.584 -0.056 0.000 1.186 143 A CA 1.728 53.736 52.037 -0.048 0.000 0.616 143 A CB -0.599 18.367 19.000 -0.055 0.000 0.823 143 A HN 0.421 nan 8.150 nan 0.000 0.442 144 R N -0.333 120.139 120.500 -0.046 0.000 2.105 144 R HA -0.133 4.207 4.340 0.001 0.000 0.239 144 R C 2.168 178.453 176.300 -0.026 0.000 1.135 144 R CA 1.551 57.626 56.100 -0.042 0.000 0.967 144 R CB -0.366 29.917 30.300 -0.028 0.000 0.861 144 R HN 0.444 nan 8.270 nan 0.000 0.442 145 A N 0.619 123.429 122.820 -0.017 0.000 1.968 145 A HA -0.030 4.291 4.320 0.001 0.000 0.217 145 A C 2.123 179.706 177.584 -0.001 0.000 1.169 145 A CA 0.774 52.809 52.037 -0.003 0.000 0.638 145 A CB -0.287 18.711 19.000 -0.003 0.000 0.812 145 A HN 0.334 nan 8.150 nan 0.000 0.446 146 L N -0.585 120.630 121.223 -0.015 0.000 2.141 146 L HA -0.119 4.221 4.340 0.001 0.000 0.209 146 L C 2.445 179.311 176.870 -0.007 0.000 1.094 146 L CA 0.686 55.520 54.840 -0.010 0.000 0.763 146 L CB -0.377 41.668 42.059 -0.023 0.000 0.908 146 L HN 0.237 nan 8.230 nan 0.000 0.437 147 V N -0.020 119.869 119.914 -0.043 0.000 2.307 147 V HA -0.262 3.858 4.120 0.001 0.000 0.245 147 V C 2.730 178.857 176.094 0.056 0.000 1.045 147 V CA 1.824 64.079 62.300 -0.075 0.000 1.024 147 V CB -0.801 30.916 31.823 -0.176 0.000 0.651 147 V HN 0.467 nan 8.190 nan 0.000 0.449 148 A N -0.226 122.629 122.820 0.058 0.000 1.902 148 A HA -0.145 4.176 4.320 0.001 0.000 0.217 148 A C 2.355 180.006 177.584 0.111 0.000 1.181 148 A CA 2.101 54.199 52.037 0.102 0.000 0.623 148 A CB -0.635 18.405 19.000 0.067 0.000 0.818 148 A HN 0.343 nan 8.150 nan 0.000 0.443 149 V N 0.602 120.563 119.914 0.079 0.000 2.379 149 V HA -0.193 3.927 4.120 0.001 0.000 0.245 149 V C 2.523 178.678 176.094 0.101 0.000 1.044 149 V CA 1.781 64.127 62.300 0.077 0.000 1.036 149 V CB -1.011 30.836 31.823 0.041 0.000 0.664 149 V HN 0.708 nan 8.190 nan 0.000 0.453 150 L N -0.460 120.829 121.223 0.110 0.000 2.275 150 L HA -0.023 4.317 4.340 0.001 0.000 0.215 150 L C 1.866 178.844 176.870 0.179 0.000 1.119 150 L CA 2.048 56.974 54.840 0.144 0.000 0.790 150 L CB -1.210 40.938 42.059 0.147 0.000 0.919 150 L HN 0.246 nan 8.230 nan 0.000 0.443 151 D N 0.494 121.017 120.400 0.205 0.000 2.123 151 D HA -0.062 4.579 4.640 0.001 0.000 0.200 151 D C 2.274 178.696 176.300 0.204 0.000 0.976 151 D CA 1.474 55.584 54.000 0.185 0.000 0.831 151 D CB -0.296 40.650 40.800 0.242 0.000 0.974 151 D HN 0.354 nan 8.370 nan 0.000 0.469 152 G N 0.430 109.335 108.800 0.174 0.000 2.408 152 G HA2 -0.164 3.797 3.960 0.001 0.000 0.217 152 G HA3 -0.164 3.797 3.960 0.001 0.000 0.217 152 G C 1.880 176.872 174.900 0.153 0.000 1.150 152 G CA 0.459 45.652 45.100 0.154 0.000 0.776 152 G HN 0.349 nan 8.290 nan 0.000 0.542 153 I N 0.376 121.047 120.570 0.168 0.000 2.252 153 I HA -0.193 3.977 4.170 0.001 0.000 0.245 153 I C 2.802 179.045 176.117 0.210 0.000 1.102 153 I CA 0.596 62.023 61.300 0.212 0.000 1.385 153 I CB -0.286 37.849 38.000 0.224 0.000 1.064 153 I HN 0.197 nan 8.210 nan 0.000 0.414 154 C N 0.299 119.712 119.300 0.188 0.000 2.436 154 C HA -0.177 4.284 4.460 0.001 0.000 0.277 154 C C 2.765 177.744 174.990 -0.018 0.000 1.241 154 C CA 0.477 59.590 59.018 0.157 0.000 1.721 154 C CB -1.026 26.889 27.740 0.291 0.000 2.043 154 C HN 0.495 nan 8.230 nan 0.000 0.472 155 L N 1.071 122.256 121.223 -0.063 0.000 2.043 155 L HA -0.244 4.096 4.340 0.001 0.000 0.212 155 L C 2.665 179.485 176.870 -0.083 0.000 1.075 155 L CA 2.174 56.887 54.840 -0.211 0.000 0.752 155 L CB -0.880 41.185 42.059 0.010 0.000 0.891 155 L HN 0.471 nan 8.230 nan 0.000 0.432 156 Q N -1.105 118.710 119.800 0.025 0.000 2.077 156 Q HA -0.222 4.119 4.340 0.001 0.000 0.206 156 Q C 2.108 178.127 176.000 0.031 0.000 0.989 156 Q CA 2.765 58.597 55.803 0.049 0.000 0.853 156 Q CB -0.172 28.635 28.738 0.115 0.000 0.907 156 Q HN 0.478 nan 8.270 nan 0.000 0.418 157 V N 0.583 120.532 119.914 0.058 0.000 2.295 157 V HA -0.244 3.877 4.120 0.001 0.000 0.246 157 V C 2.140 178.223 176.094 -0.019 0.000 1.049 157 V CA 1.267 63.599 62.300 0.053 0.000 1.024 157 V CB -0.427 31.467 31.823 0.118 0.000 0.648 157 V HN 0.372 nan 8.190 nan 0.000 0.447 158 L N -1.164 120.007 121.223 -0.086 0.000 2.465 158 L HA 0.003 4.344 4.340 0.001 0.000 0.224 158 L C 1.862 178.667 176.870 -0.108 0.000 1.145 158 L CA 1.376 56.137 54.840 -0.132 0.000 0.834 158 L CB -0.845 41.062 42.059 -0.253 0.000 0.944 158 L HN 0.262 nan 8.230 nan 0.000 0.451 159 L N -1.310 119.862 121.223 -0.085 0.000 2.316 159 L HA 0.035 4.376 4.340 0.001 0.000 0.207 159 L C 2.177 179.027 176.870 -0.032 0.000 1.070 159 L CA 1.305 56.111 54.840 -0.056 0.000 0.820 159 L CB -0.259 41.773 42.059 -0.045 0.000 0.992 159 L HN 0.368 nan 8.230 nan 0.000 0.466 160 T N -5.324 109.216 114.554 -0.024 0.000 3.086 160 T HA 0.106 4.456 4.350 0.001 0.000 0.250 160 T C 0.719 175.408 174.700 -0.018 0.000 1.074 160 T CA 0.317 62.407 62.100 -0.017 0.000 0.988 160 T CB -0.036 68.825 68.868 -0.012 0.000 0.988 160 T HN 0.201 nan 8.240 nan 0.000 0.530 161 D N 1.242 121.629 120.400 -0.021 0.000 2.837 161 D HA -0.126 4.515 4.640 0.001 0.000 0.230 161 D C -0.772 175.521 176.300 -0.011 0.000 1.152 161 D CA 0.958 54.946 54.000 -0.019 0.000 0.736 161 D CB -1.650 39.138 40.800 -0.020 0.000 1.084 161 D HN 0.566 nan 8.370 nan 0.000 0.429 162 T N 1.861 116.412 114.554 -0.005 0.000 2.767 162 T HA 0.480 4.831 4.350 0.001 0.000 0.288 162 T C -2.068 172.646 174.700 0.023 0.000 0.963 162 T CA -1.197 60.900 62.100 -0.005 0.000 1.019 162 T CB 1.949 70.804 68.868 -0.021 0.000 0.923 162 T HN 0.040 nan 8.240 nan 0.000 0.468 163 P HA -0.009 nan 4.420 nan 0.000 0.267 163 P C -0.527 176.837 177.300 0.107 0.000 1.200 163 P CA -0.454 62.681 63.100 0.059 0.000 0.772 163 P CB 0.439 32.159 31.700 0.032 0.000 0.855 164 Y N 2.132 122.452 120.300 0.033 0.000 2.597 164 Y HA 0.048 4.599 4.550 0.001 0.000 0.336 164 Y C 0.441 176.388 175.900 0.079 0.000 1.216 164 Y CA 0.375 58.519 58.100 0.073 0.000 1.463 164 Y CB 0.092 38.603 38.460 0.084 0.000 1.303 164 Y HN 0.295 nan 8.280 nan 0.000 0.576 165 D N 5.807 125.903 120.400 -0.506 0.000 2.432 165 D HA 0.086 4.727 4.640 0.001 0.000 0.265 165 D C 0.743 176.688 176.300 -0.591 0.000 1.160 165 D CA -0.153 53.628 54.000 -0.366 0.000 0.911 165 D CB 0.479 41.200 40.800 -0.133 0.000 1.052 165 D HN 0.923 nan 8.370 nan 0.000 0.508 166 E N 2.281 122.077 120.200 -0.673 0.000 2.065 166 E HA -0.258 4.093 4.350 0.001 0.000 0.201 166 E C 1.426 177.938 176.600 -0.148 0.000 1.016 166 E CA 1.526 57.690 56.400 -0.393 0.000 0.818 166 E CB 0.374 30.050 29.700 -0.039 0.000 0.749 166 E HN 0.488 nan 8.360 nan 0.000 0.453 167 E N 0.248 120.403 120.200 -0.075 0.000 2.085 167 E HA -0.262 4.089 4.350 0.001 0.000 0.194 167 E C 2.103 178.708 176.600 0.008 0.000 0.994 167 E CA 1.488 57.878 56.400 -0.017 0.000 0.801 167 E CB -1.040 28.660 29.700 0.001 0.000 0.743 167 E HN 0.571 nan 8.360 nan 0.000 0.453 168 Y N 2.224 122.455 120.300 -0.114 0.000 2.163 168 Y HA 0.014 4.564 4.550 0.001 0.000 0.288 168 Y C 2.621 178.486 175.900 -0.058 0.000 1.136 168 Y CA 1.711 59.762 58.100 -0.081 0.000 1.147 168 Y CB -0.644 37.759 38.460 -0.095 0.000 0.987 168 Y HN 0.062 nan 8.280 nan 0.000 0.509 169 A N 1.181 123.819 122.820 -0.304 0.000 1.940 169 A HA -0.228 4.092 4.320 0.001 0.000 0.219 169 A C 2.461 179.938 177.584 -0.178 0.000 1.176 169 A CA 1.943 53.801 52.037 -0.298 0.000 0.631 169 A CB -0.872 18.128 19.000 -0.001 0.000 0.814 169 A HN 0.581 nan 8.150 nan 0.000 0.446 170 R N -0.615 119.826 120.500 -0.098 0.000 2.066 170 R HA -0.169 4.171 4.340 0.001 0.000 0.232 170 R C 2.245 178.504 176.300 -0.068 0.000 1.131 170 R CA 1.750 57.819 56.100 -0.051 0.000 0.955 170 R CB -0.215 30.075 30.300 -0.016 0.000 0.851 170 R HN 0.577 nan 8.270 nan 0.000 0.432 171 E N 0.187 120.340 120.200 -0.079 0.000 2.077 171 E HA -0.134 4.217 4.350 0.001 0.000 0.193 171 E C 1.786 178.332 176.600 -0.090 0.000 0.989 171 E CA 1.605 57.969 56.400 -0.059 0.000 0.800 171 E CB -0.266 29.419 29.700 -0.025 0.000 0.746 171 E HN 0.145 nan 8.360 nan 0.000 0.452 172 V N 0.725 120.528 119.914 -0.185 0.000 2.295 172 V HA -0.237 3.884 4.120 0.001 0.000 0.246 172 V C 2.536 178.566 176.094 -0.106 0.000 1.049 172 V CA 1.839 64.029 62.300 -0.184 0.000 1.024 172 V CB -0.496 31.108 31.823 -0.364 0.000 0.648 172 V HN 0.320 nan 8.190 nan 0.000 0.447 173 L N -0.498 120.667 121.223 -0.097 0.000 2.141 173 L HA -0.147 4.194 4.340 0.001 0.000 0.209 173 L C 2.581 179.433 176.870 -0.032 0.000 1.094 173 L CA 1.675 56.487 54.840 -0.047 0.000 0.763 173 L CB -0.815 41.228 42.059 -0.027 0.000 0.908 173 L HN 0.355 nan 8.230 nan 0.000 0.437 174 T N -0.914 113.621 114.554 -0.033 0.000 2.821 174 T HA -0.175 4.175 4.350 0.001 0.000 0.267 174 T C 1.971 176.660 174.700 -0.017 0.000 1.046 174 T CA 1.020 63.108 62.100 -0.021 0.000 1.139 174 T CB -0.146 68.712 68.868 -0.018 0.000 0.871 174 T HN 0.204 nan 8.240 nan 0.000 0.454 175 R N 0.416 120.903 120.500 -0.022 0.000 2.249 175 R HA 0.072 4.413 4.340 0.001 0.000 0.230 175 R C 1.729 178.023 176.300 -0.011 0.000 1.121 175 R CA 0.762 56.853 56.100 -0.014 0.000 0.997 175 R CB -0.287 30.004 30.300 -0.015 0.000 0.867 175 R HN 0.395 nan 8.270 nan 0.000 0.465 176 L N -0.086 121.129 121.223 -0.013 0.000 2.585 176 L HA 0.203 4.543 4.340 0.001 0.000 0.226 176 L C 0.268 177.132 176.870 -0.009 0.000 1.113 176 L CA -0.112 54.722 54.840 -0.010 0.000 0.876 176 L CB 0.287 42.340 42.059 -0.010 0.000 1.072 176 L HN 0.042 nan 8.230 nan 0.000 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