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 3ct8_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXLHH VEINVDHLEE SIAFWDWLLG ELGYEDYQSW SRGKSYKHGK DATA SEQUENCE TYLVFVQTED RFQTPTFHRK RTGLNHLAFH AASREKVDEL TQKLKERGDP DATA SEQUENCE ILYEDRHPFA GGPNHYAVFC EDPNRIKVEI VAP 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.516 175.510 0.009 0.000 1.280 -5 N CA 0.000 53.054 53.050 0.007 0.000 0.885 -5 N CB 0.000 38.487 38.487 0.001 0.000 1.341 -4 L N 1.747 122.974 121.223 0.007 0.000 2.456 -4 L HA -0.079 4.258 4.340 -0.005 0.000 0.224 -4 L C 2.407 179.281 176.870 0.005 0.000 1.148 -4 L CA 1.298 56.142 54.840 0.007 0.000 0.825 -4 L CB -0.314 41.748 42.059 0.004 0.000 0.937 -4 L HN 0.770 nan 8.230 nan 0.000 0.450 -3 Y N -2.103 118.198 120.300 0.003 0.000 2.373 -3 Y HA -0.206 4.341 4.550 -0.005 0.000 0.293 -3 Y C 2.323 178.224 175.900 0.001 0.000 1.129 -3 Y CA 1.662 59.762 58.100 -0.001 0.000 1.226 -3 Y CB -1.491 36.966 38.460 -0.005 0.000 1.000 -3 Y HN 0.330 nan 8.280 nan 0.000 0.549 -2 F N 0.657 120.609 119.950 0.005 0.000 2.456 -2 F HA 0.179 4.702 4.527 -0.005 0.000 0.298 -2 F C 1.244 177.056 175.800 0.019 0.000 1.104 -2 F CA 0.357 58.362 58.000 0.009 0.000 1.435 -2 F CB -1.159 37.849 39.000 0.014 0.000 1.078 -2 F HN 0.429 nan 8.300 nan 0.000 0.546 -1 Q N 0.771 120.582 119.800 0.018 0.000 2.308 -1 Q HA 0.397 4.734 4.340 -0.005 0.000 0.313 -1 Q C 0.619 176.627 176.000 0.014 0.000 1.075 -1 Q CA 0.849 56.663 55.803 0.018 0.000 0.995 -1 Q CB -0.216 28.529 28.738 0.012 0.000 1.107 -1 Q HN 1.363 nan 8.270 nan 0.000 0.380 3 H N 3.317 122.380 119.070 -0.012 0.000 2.388 3 H HA 0.265 4.818 4.556 -0.005 0.000 0.304 3 H C -0.530 174.936 175.328 0.230 0.000 1.049 3 H CA 1.610 57.709 56.048 0.085 0.000 1.371 3 H CB 0.578 30.377 29.762 0.061 0.000 1.436 3 H HN 0.730 nan 8.280 nan 0.000 0.544 4 H N -2.591 116.641 119.070 0.270 0.000 3.003 4 H HA 0.399 4.951 4.556 -0.006 0.000 0.327 4 H C -1.836 173.548 175.328 0.093 0.000 1.353 4 H CA -0.755 55.415 56.048 0.202 0.000 1.142 4 H CB 0.928 30.847 29.762 0.262 0.000 1.864 4 H HN -0.060 nan 8.280 nan 0.000 0.529 5 V N 1.169 121.176 119.914 0.155 0.000 2.525 5 V HA 0.251 4.368 4.120 -0.005 0.000 0.299 5 V C -0.155 175.918 176.094 -0.034 0.000 1.034 5 V CA -0.602 61.703 62.300 0.008 0.000 0.863 5 V CB 1.698 33.488 31.823 -0.054 0.000 0.999 5 V HN 0.815 nan 8.190 nan 0.000 0.423 6 E N 4.832 125.020 120.200 -0.020 0.000 2.166 6 E HA 0.713 5.060 4.350 -0.005 0.000 0.275 6 E C -1.502 175.019 176.600 -0.132 0.000 0.941 6 E CA -0.575 55.781 56.400 -0.075 0.000 0.784 6 E CB 1.583 31.309 29.700 0.043 0.000 1.115 6 E HN 0.665 nan 8.360 nan 0.000 0.399 7 I N 3.748 124.177 120.570 -0.235 0.000 2.498 7 I HA 0.281 4.447 4.170 -0.005 0.000 0.290 7 I C -0.475 175.619 176.117 -0.038 0.000 1.032 7 I CA -1.114 60.090 61.300 -0.159 0.000 1.073 7 I CB 1.908 39.761 38.000 -0.245 0.000 1.251 7 I HN 0.432 nan 8.210 nan 0.000 0.426 8 N N 5.372 124.076 118.700 0.008 0.000 2.514 8 N HA 0.420 5.157 4.740 -0.005 0.000 0.277 8 N C -0.639 174.911 175.510 0.067 0.000 1.126 8 N CA -0.200 52.879 53.050 0.049 0.000 0.978 8 N CB 2.028 40.541 38.487 0.042 0.000 1.106 8 N HN 0.396 nan 8.380 nan 0.000 0.461 9 V N -1.245 118.726 119.914 0.096 0.000 2.864 9 V HA 0.381 4.497 4.120 -0.005 0.000 0.314 9 V C 0.897 177.047 176.094 0.094 0.000 1.073 9 V CA -0.838 61.523 62.300 0.101 0.000 0.956 9 V CB 2.075 33.986 31.823 0.147 0.000 1.023 9 V HN 0.441 nan 8.190 nan 0.000 0.435 10 D N 1.077 121.539 120.400 0.104 0.000 2.091 10 D HA -0.089 4.548 4.640 -0.005 0.000 0.199 10 D C 0.583 176.975 176.300 0.154 0.000 0.980 10 D CA 1.889 55.964 54.000 0.125 0.000 0.831 10 D CB 0.033 40.908 40.800 0.125 0.000 0.987 10 D HN 0.933 nan 8.370 nan 0.000 0.460 11 H N -0.173 118.923 119.070 0.043 0.000 2.866 11 H HA 0.231 4.783 4.556 -0.006 0.000 0.287 11 H C 0.644 175.991 175.328 0.031 0.000 1.106 11 H CA -0.622 55.445 56.048 0.032 0.000 1.396 11 H CB 0.531 30.307 29.762 0.024 0.000 1.469 11 H HN -0.045 nan 8.280 nan 0.000 0.500 12 L N 3.510 124.647 121.223 -0.143 0.000 1.997 12 L HA -0.210 4.127 4.340 -0.005 0.000 0.216 12 L C 1.584 178.414 176.870 -0.066 0.000 1.074 12 L CA 2.071 56.851 54.840 -0.100 0.000 0.763 12 L CB -0.266 41.700 42.059 -0.155 0.000 0.890 12 L HN 0.737 nan 8.230 nan 0.000 0.434 13 E N -0.716 119.383 120.200 -0.169 0.000 2.058 13 E HA -0.203 4.144 4.350 -0.005 0.000 0.194 13 E C 2.126 178.804 176.600 0.130 0.000 0.997 13 E CA 1.653 58.045 56.400 -0.012 0.000 0.801 13 E CB -0.440 29.264 29.700 0.006 0.000 0.746 13 E HN 0.497 nan 8.360 nan 0.000 0.450 14 E N 0.039 120.413 120.200 0.289 0.000 2.072 14 E HA -0.102 4.245 4.350 -0.005 0.000 0.191 14 E C 2.273 178.963 176.600 0.150 0.000 0.985 14 E CA 1.020 57.545 56.400 0.209 0.000 0.801 14 E CB -0.558 29.256 29.700 0.189 0.000 0.750 14 E HN 0.273 nan 8.360 nan 0.000 0.452 15 S N 0.023 115.820 115.700 0.161 0.000 2.368 15 S HA -0.002 4.464 4.470 -0.005 0.000 0.224 15 S C 1.986 176.738 174.600 0.254 0.000 1.029 15 S CA 0.981 59.301 58.200 0.200 0.000 0.988 15 S CB -0.277 63.033 63.200 0.185 0.000 0.838 15 S HN 0.347 nan 8.310 nan 0.000 0.462 16 I N 1.409 122.078 120.570 0.164 0.000 2.493 16 I HA -0.157 4.010 4.170 -0.005 0.000 0.254 16 I C 2.492 178.717 176.117 0.179 0.000 1.160 16 I CA 0.753 62.160 61.300 0.178 0.000 1.445 16 I CB -0.353 37.710 38.000 0.106 0.000 1.086 16 I HN 0.259 nan 8.210 nan 0.000 0.433 17 A N 0.713 123.619 122.820 0.143 0.000 1.897 17 A HA -0.226 4.091 4.320 -0.005 0.000 0.215 17 A C 2.176 179.828 177.584 0.113 0.000 1.181 17 A CA 1.217 53.322 52.037 0.113 0.000 0.620 17 A CB -0.756 18.295 19.000 0.086 0.000 0.821 17 A HN 0.439 nan 8.150 nan 0.000 0.443 18 F N -0.967 118.943 119.950 -0.065 0.000 2.098 18 F HA -0.098 4.425 4.527 -0.006 0.000 0.294 18 F C 1.960 177.603 175.800 -0.263 0.000 1.107 18 F CA 1.595 59.479 58.000 -0.194 0.000 1.234 18 F CB -0.406 38.352 39.000 -0.403 0.000 1.002 18 F HN 0.350 nan 8.300 nan 0.000 0.472 19 W N 0.951 122.186 121.300 -0.108 0.000 2.388 19 W HA -0.121 4.537 4.660 -0.004 0.000 0.294 19 W C 2.205 178.428 176.519 -0.493 0.000 1.212 19 W CA 0.954 58.030 57.345 -0.448 0.000 1.271 19 W CB -0.586 28.468 29.460 -0.677 0.000 1.126 19 W HN -0.025 nan 8.180 nan 0.000 0.535 20 D N -0.874 119.544 120.400 0.029 0.000 2.123 20 D HA -0.215 4.421 4.640 -0.005 0.000 0.196 20 D C 1.595 177.867 176.300 -0.046 0.000 0.992 20 D CA 1.363 55.429 54.000 0.109 0.000 0.833 20 D CB -0.864 40.057 40.800 0.202 0.000 0.954 20 D HN 0.246 nan 8.370 nan 0.000 0.455 21 W N 0.997 122.154 121.300 -0.238 0.000 2.378 21 W HA -0.113 4.545 4.660 -0.003 0.000 0.313 21 W C 2.014 178.306 176.519 -0.379 0.000 1.197 21 W CA 0.791 57.965 57.345 -0.285 0.000 1.304 21 W CB -0.703 28.568 29.460 -0.316 0.000 1.148 21 W HN -0.021 nan 8.180 nan 0.000 0.494 22 L N 0.903 121.502 121.223 -1.039 0.000 2.005 22 L HA -0.120 4.217 4.340 -0.005 0.000 0.207 22 L C 2.409 178.726 176.870 -0.921 0.000 1.072 22 L CA 2.037 56.054 54.840 -1.371 0.000 0.744 22 L CB -1.181 40.130 42.059 -1.247 0.000 0.895 22 L HN 0.117 nan 8.230 nan 0.000 0.433 23 L N -0.982 119.818 121.223 -0.705 0.000 2.201 23 L HA -0.081 4.255 4.340 -0.005 0.000 0.212 23 L C 2.427 179.118 176.870 -0.297 0.000 1.105 23 L CA 0.909 55.367 54.840 -0.635 0.000 0.775 23 L CB -1.327 40.226 42.059 -0.844 0.000 0.913 23 L HN 0.466 nan 8.230 nan 0.000 0.440 24 G N -0.375 108.231 108.800 -0.322 0.000 2.414 24 G HA2 -0.190 3.766 3.960 -0.005 0.000 0.215 24 G HA3 -0.190 3.766 3.960 -0.005 0.000 0.215 24 G C 1.427 176.182 174.900 -0.241 0.000 1.188 24 G CA 0.157 45.151 45.100 -0.176 0.000 0.783 24 G HN 0.245 nan 8.290 nan 0.000 0.537 25 E N 0.292 120.197 120.200 -0.491 0.000 2.265 25 E HA 0.005 4.351 4.350 -0.005 0.000 0.196 25 E C 2.267 178.697 176.600 -0.283 0.000 0.996 25 E CA 0.429 56.565 56.400 -0.440 0.000 0.832 25 E CB -0.043 29.214 29.700 -0.739 0.000 0.756 25 E HN 0.432 nan 8.360 nan 0.000 0.491 26 L N -0.568 120.493 121.223 -0.271 0.000 2.607 26 L HA 0.182 4.519 4.340 -0.005 0.000 0.228 26 L C 1.139 178.041 176.870 0.054 0.000 1.123 26 L CA 0.326 55.086 54.840 -0.134 0.000 0.890 26 L CB 0.179 42.101 42.059 -0.229 0.000 1.103 26 L HN 0.165 nan 8.230 nan 0.000 0.468 27 G N -1.114 107.738 108.800 0.087 0.000 2.132 27 G HA2 -0.297 3.659 3.960 -0.005 0.000 0.234 27 G HA3 -0.297 3.659 3.960 -0.005 0.000 0.234 27 G C -0.117 174.943 174.900 0.268 0.000 0.989 27 G CA -0.445 44.749 45.100 0.158 0.000 0.676 27 G HN 0.180 nan 8.290 nan 0.000 0.522 28 Y N 1.322 121.693 120.300 0.117 0.000 2.300 28 Y HA 0.523 5.069 4.550 -0.006 0.000 0.328 28 Y C 0.993 176.992 175.900 0.166 0.000 1.270 28 Y CA -0.314 57.895 58.100 0.182 0.000 1.352 28 Y CB 0.764 39.315 38.460 0.152 0.000 1.286 28 Y HN 0.498 nan 8.280 nan 0.000 0.536 29 E N 0.137 120.542 120.200 0.342 0.000 2.263 29 E HA 0.374 4.720 4.350 -0.005 0.000 0.264 29 E C -1.514 175.298 176.600 0.353 0.000 0.923 29 E CA -1.158 55.406 56.400 0.273 0.000 0.802 29 E CB 1.463 31.261 29.700 0.163 0.000 1.228 29 E HN 0.360 nan 8.360 nan 0.000 0.417 30 D N 0.894 121.450 120.400 0.260 0.000 2.414 30 D HA 0.038 4.675 4.640 -0.005 0.000 0.242 30 D C -0.509 175.930 176.300 0.231 0.000 1.129 30 D CA 0.084 54.179 54.000 0.158 0.000 0.885 30 D CB 0.562 41.389 40.800 0.046 0.000 1.198 30 D HN 0.477 nan 8.370 nan 0.000 0.437 31 Y N 1.176 121.527 120.300 0.086 0.000 2.488 31 Y HA 0.204 4.750 4.550 -0.006 0.000 0.262 31 Y C -0.024 175.914 175.900 0.063 0.000 1.108 31 Y CA 0.649 58.827 58.100 0.130 0.000 1.299 31 Y CB 0.542 39.152 38.460 0.249 0.000 1.231 31 Y HN 0.298 nan 8.280 nan 0.000 0.507 32 Q N 0.677 120.462 119.800 -0.025 0.000 2.323 32 Q HA 0.507 4.843 4.340 -0.005 0.000 0.271 32 Q C -1.530 174.582 176.000 0.186 0.000 1.048 32 Q CA -0.710 55.066 55.803 -0.045 0.000 0.792 32 Q CB 2.455 31.098 28.738 -0.157 0.000 1.280 32 Q HN 0.134 nan 8.270 nan 0.000 0.441 33 S N 2.128 117.923 115.700 0.158 0.000 2.502 33 S HA 0.748 5.214 4.470 -0.005 0.000 0.304 33 S C -1.261 173.513 174.600 0.291 0.000 1.097 33 S CA -0.774 57.510 58.200 0.139 0.000 1.045 33 S CB 0.746 63.945 63.200 -0.002 0.000 1.019 33 S HN 0.628 nan 8.310 nan 0.000 0.481 34 W N 0.412 121.689 121.300 -0.040 0.000 3.179 34 W HA 0.536 5.193 4.660 -0.005 0.000 0.372 34 W C 1.001 177.511 176.519 -0.016 0.000 1.137 34 W CA -0.362 56.965 57.345 -0.030 0.000 1.100 34 W CB -0.023 29.417 29.460 -0.032 0.000 1.503 34 W HN 0.518 nan 8.180 nan 0.000 0.601 35 S N 0.115 115.876 115.700 0.102 0.000 2.402 35 S HA -0.047 4.420 4.470 -0.005 0.000 0.229 35 S C 1.303 175.786 174.600 -0.195 0.000 1.021 35 S CA 0.913 59.097 58.200 -0.027 0.000 0.974 35 S CB -0.322 62.927 63.200 0.081 0.000 0.800 35 S HN 0.510 nan 8.310 nan 0.000 0.484 36 R N 1.318 121.586 120.500 -0.387 0.000 2.472 36 R HA 0.457 4.794 4.340 -0.005 0.000 0.279 36 R C 0.673 176.505 176.300 -0.780 0.000 0.953 36 R CA 0.583 56.470 56.100 -0.355 0.000 1.088 36 R CB 0.865 31.220 30.300 0.091 0.000 1.197 36 R HN 0.558 nan 8.270 nan 0.000 0.536 37 G N -0.034 107.801 108.800 -1.608 0.000 2.428 37 G HA2 0.330 4.287 3.960 -0.005 0.000 0.304 37 G HA3 0.330 4.287 3.960 -0.005 0.000 0.304 37 G C -1.755 172.307 174.900 -1.398 0.000 1.303 37 G CA -0.557 43.608 45.100 -1.558 0.000 0.825 37 G HN -0.045 nan 8.290 nan 0.000 0.484 38 K N -0.533 119.433 120.400 -0.723 0.000 2.569 38 K HA 0.581 4.898 4.320 -0.005 0.000 0.259 38 K C -0.962 175.679 176.600 0.068 0.000 0.932 38 K CA -0.433 55.714 56.287 -0.235 0.000 0.833 38 K CB 1.803 34.162 32.500 -0.235 0.000 1.340 38 K HN 1.084 nan 8.250 nan 0.000 0.429 39 S N 1.762 117.531 115.700 0.114 0.000 2.536 39 S HA 0.682 5.149 4.470 -0.005 0.000 0.298 39 S C -1.203 173.469 174.600 0.120 0.000 1.083 39 S CA -0.667 57.684 58.200 0.251 0.000 0.995 39 S CB 0.872 64.284 63.200 0.354 0.000 1.058 39 S HN 0.442 nan 8.310 nan 0.000 0.488 40 Y N 0.096 120.662 120.300 0.442 0.000 2.499 40 Y HA 0.663 5.210 4.550 -0.006 0.000 0.347 40 Y C 0.079 176.298 175.900 0.530 0.000 0.987 40 Y CA -0.913 57.468 58.100 0.467 0.000 1.044 40 Y CB 2.007 40.702 38.460 0.392 0.000 1.245 40 Y HN 0.787 nan 8.280 nan 0.000 0.461 41 K N 2.045 122.781 120.400 0.561 0.000 2.316 41 K HA 0.457 4.774 4.320 -0.005 0.000 0.251 41 K C -1.857 174.694 176.600 -0.083 0.000 0.934 41 K CA -0.676 55.666 56.287 0.091 0.000 0.802 41 K CB 1.306 33.746 32.500 -0.100 0.000 1.171 41 K HN 0.882 nan 8.250 nan 0.000 0.426 42 H N 2.373 121.141 119.070 -0.504 0.000 3.179 42 H HA 0.223 4.776 4.556 -0.006 0.000 0.331 42 H C 0.135 175.182 175.328 -0.468 0.000 1.013 42 H CA 0.743 56.378 56.048 -0.688 0.000 1.430 42 H CB 1.396 30.244 29.762 -1.523 0.000 1.895 42 H HN 0.937 nan 8.280 nan 0.000 0.468 43 G N 5.146 113.581 108.800 -0.608 0.000 2.622 43 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.307 43 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.307 43 G C 0.513 175.215 174.900 -0.330 0.000 1.226 43 G CA 0.502 45.378 45.100 -0.373 0.000 0.997 43 G HN 0.530 nan 8.290 nan 0.000 0.551 44 K N 1.699 121.948 120.400 -0.252 0.000 2.437 44 K HA 0.323 4.639 4.320 -0.005 0.000 0.205 44 K C 0.276 176.686 176.600 -0.318 0.000 1.026 44 K CA 0.527 56.650 56.287 -0.273 0.000 1.153 44 K CB 0.519 32.923 32.500 -0.161 0.000 0.863 44 K HN 0.472 nan 8.250 nan 0.000 0.502 45 T N 0.513 114.878 114.554 -0.315 0.000 2.861 45 T HA 0.482 4.828 4.350 -0.005 0.000 0.287 45 T C -0.883 173.700 174.700 -0.196 0.000 1.003 45 T CA -0.477 61.518 62.100 -0.176 0.000 0.977 45 T CB 1.088 69.956 68.868 0.001 0.000 0.996 45 T HN -0.080 nan 8.240 nan 0.000 0.448 46 Y N 1.255 121.604 120.300 0.081 0.000 2.487 46 Y HA 0.685 5.232 4.550 -0.006 0.000 0.337 46 Y C -0.039 175.984 175.900 0.205 0.000 1.076 46 Y CA -1.341 56.849 58.100 0.150 0.000 1.115 46 Y CB 1.289 39.769 38.460 0.033 0.000 1.235 46 Y HN 0.334 nan 8.280 nan 0.000 0.468 47 L N 3.182 124.653 121.223 0.414 0.000 2.349 47 L HA 0.648 4.984 4.340 -0.005 0.000 0.278 47 L C -1.296 175.644 176.870 0.118 0.000 0.996 47 L CA -0.965 53.966 54.840 0.150 0.000 0.825 47 L CB 1.542 43.672 42.059 0.118 0.000 1.243 47 L HN 0.336 nan 8.230 nan 0.000 0.412 48 V N 3.198 123.014 119.914 -0.164 0.000 2.487 48 V HA 0.483 4.600 4.120 -0.005 0.000 0.298 48 V C -0.703 175.166 176.094 -0.374 0.000 1.028 48 V CA -0.485 61.776 62.300 -0.063 0.000 0.860 48 V CB 1.668 33.527 31.823 0.060 0.000 0.991 48 V HN 0.377 nan 8.190 nan 0.000 0.427 49 F N 3.431 123.412 119.950 0.053 0.000 2.467 49 F HA 0.752 5.276 4.527 -0.004 0.000 0.336 49 F C -0.045 175.712 175.800 -0.072 0.000 1.123 49 F CA -0.828 57.153 58.000 -0.032 0.000 0.964 49 F CB 2.069 41.032 39.000 -0.062 0.000 1.136 49 F HN 0.202 nan 8.300 nan 0.000 0.447 50 V N 1.996 121.977 119.914 0.111 0.000 2.769 50 V HA 0.398 4.515 4.120 -0.005 0.000 0.312 50 V C -0.480 175.640 176.094 0.043 0.000 1.061 50 V CA -1.125 61.205 62.300 0.050 0.000 0.931 50 V CB 1.883 33.792 31.823 0.143 0.000 1.010 50 V HN 0.615 nan 8.190 nan 0.000 0.433 51 Q N 2.201 121.999 119.800 -0.005 0.000 2.271 51 Q HA 0.181 4.518 4.340 -0.005 0.000 0.273 51 Q C 0.060 176.097 176.000 0.062 0.000 1.051 51 Q CA 0.500 56.310 55.803 0.012 0.000 0.901 51 Q CB 0.591 29.311 28.738 -0.030 0.000 1.174 51 Q HN 0.856 nan 8.270 nan 0.000 0.385 52 T N 4.918 119.519 114.554 0.080 0.000 2.902 52 T HA 0.034 4.381 4.350 -0.005 0.000 0.301 52 T C -0.206 174.579 174.700 0.142 0.000 1.012 52 T CA -0.112 62.057 62.100 0.115 0.000 1.151 52 T CB 0.217 69.164 68.868 0.132 0.000 0.946 52 T HN 0.599 nan 8.240 nan 0.000 0.542 53 E N 2.478 122.798 120.200 0.200 0.000 2.415 53 E HA -0.012 4.335 4.350 -0.005 0.000 0.262 53 E C 0.607 177.326 176.600 0.197 0.000 1.038 53 E CA -0.609 55.927 56.400 0.226 0.000 0.921 53 E CB 0.519 30.424 29.700 0.343 0.000 0.950 53 E HN 0.530 nan 8.360 nan 0.000 0.438 54 D N 2.204 122.672 120.400 0.113 0.000 2.127 54 D HA -0.239 4.397 4.640 -0.005 0.000 0.190 54 D C 1.781 178.087 176.300 0.011 0.000 1.000 54 D CA 1.652 55.688 54.000 0.059 0.000 0.839 54 D CB -0.200 40.618 40.800 0.031 0.000 0.955 54 D HN 0.527 nan 8.370 nan 0.000 0.446 55 R N -0.344 120.108 120.500 -0.079 0.000 2.397 55 R HA -0.064 4.273 4.340 -0.005 0.000 0.213 55 R C 0.864 176.862 176.300 -0.503 0.000 1.102 55 R CA 0.907 56.827 56.100 -0.300 0.000 1.040 55 R CB -0.459 29.584 30.300 -0.427 0.000 0.844 55 R HN 0.200 nan 8.270 nan 0.000 0.478 56 F N 0.160 120.139 119.950 0.048 0.000 2.746 56 F HA 0.288 4.811 4.527 -0.006 0.000 0.320 56 F C 1.453 177.293 175.800 0.066 0.000 1.097 56 F CA -0.565 57.468 58.000 0.055 0.000 1.195 56 F CB 0.502 39.537 39.000 0.058 0.000 1.056 56 F HN -0.095 nan 8.300 nan 0.000 0.562 57 Q N -0.174 119.738 119.800 0.186 0.000 2.436 57 Q HA 0.038 4.374 4.340 -0.005 0.000 0.209 57 Q C 0.072 176.152 176.000 0.133 0.000 0.965 57 Q CA 0.899 56.794 55.803 0.153 0.000 0.910 57 Q CB 0.086 28.893 28.738 0.116 0.000 0.980 57 Q HN 0.100 nan 8.270 nan 0.000 0.491 58 T N 2.076 116.698 114.554 0.112 0.000 2.848 58 T HA 0.375 4.722 4.350 -0.005 0.000 0.285 58 T C -2.401 172.359 174.700 0.099 0.000 0.995 58 T CA -1.337 60.818 62.100 0.091 0.000 0.970 58 T CB 1.765 70.665 68.868 0.054 0.000 0.976 58 T HN 0.008 nan 8.240 nan 0.000 0.441 59 P HA 0.284 nan 4.420 nan 0.000 0.274 59 P C 0.068 177.444 177.300 0.126 0.000 1.231 59 P CA -0.492 62.663 63.100 0.092 0.000 0.790 59 P CB 0.245 31.986 31.700 0.069 0.000 0.951 60 T N -1.033 113.597 114.554 0.126 0.000 2.856 60 T HA 0.196 4.543 4.350 -0.005 0.000 0.306 60 T C 0.144 174.973 174.700 0.214 0.000 1.062 60 T CA -0.625 61.579 62.100 0.172 0.000 1.083 60 T CB 0.064 69.024 68.868 0.153 0.000 0.984 60 T HN 0.288 nan 8.240 nan 0.000 0.542 61 F N 2.521 122.533 119.950 0.104 0.000 2.572 61 F HA 0.249 4.773 4.527 -0.006 0.000 0.370 61 F C 0.473 176.351 175.800 0.130 0.000 1.103 61 F CA -0.011 58.055 58.000 0.110 0.000 1.286 61 F CB 0.207 39.261 39.000 0.090 0.000 1.105 61 F HN 0.736 nan 8.300 nan 0.000 0.583 62 H N 7.413 125.972 119.070 -0.852 0.000 3.013 62 H HA 0.232 4.785 4.556 -0.005 0.000 0.326 62 H C 0.650 175.406 175.328 -0.953 0.000 0.973 62 H CA -0.634 55.002 56.048 -0.686 0.000 1.369 62 H CB 1.077 30.673 29.762 -0.277 0.000 1.598 62 H HN 0.917 nan 8.280 nan 0.000 0.518 63 R N 2.451 122.372 120.500 -0.964 0.000 2.341 63 R HA -0.037 4.300 4.340 -0.005 0.000 0.213 63 R C 0.441 176.689 176.300 -0.088 0.000 1.082 63 R CA 0.588 56.460 56.100 -0.381 0.000 1.017 63 R CB 0.180 30.512 30.300 0.053 0.000 0.860 63 R HN 0.137 nan 8.270 nan 0.000 0.473 64 K N 0.924 121.357 120.400 0.054 0.000 2.314 64 K HA 0.117 4.434 4.320 -0.005 0.000 0.198 64 K C 0.623 177.271 176.600 0.080 0.000 1.045 64 K CA 0.401 56.784 56.287 0.161 0.000 0.988 64 K CB 0.216 32.897 32.500 0.302 0.000 0.783 64 K HN 0.261 nan 8.250 nan 0.000 0.484 65 R N 0.650 121.175 120.500 0.041 0.000 2.583 65 R HA 0.164 4.501 4.340 -0.005 0.000 0.268 65 R C 0.038 176.337 176.300 -0.002 0.000 1.101 65 R CA -0.200 55.893 56.100 -0.011 0.000 1.180 65 R CB 0.266 30.542 30.300 -0.041 0.000 1.128 65 R HN -0.128 nan 8.270 nan 0.000 0.568 66 T N 1.005 115.563 114.554 0.008 0.000 2.934 66 T HA 0.278 4.625 4.350 -0.005 0.000 0.306 66 T C 0.644 175.370 174.700 0.043 0.000 1.042 66 T CA 1.009 63.123 62.100 0.024 0.000 1.145 66 T CB 0.613 69.493 68.868 0.020 0.000 0.982 66 T HN 0.810 nan 8.240 nan 0.000 0.544 67 G N 1.822 110.657 108.800 0.058 0.000 2.341 67 G HA2 0.009 3.966 3.960 -0.005 0.000 0.196 67 G HA3 0.009 3.966 3.960 -0.005 0.000 0.196 67 G C -1.049 173.925 174.900 0.124 0.000 1.231 67 G CA -0.666 44.489 45.100 0.091 0.000 1.155 67 G HN 0.825 nan 8.290 nan 0.000 0.529 68 L N 1.994 123.339 121.223 0.204 0.000 2.410 68 L HA 0.494 4.830 4.340 -0.005 0.000 0.273 68 L C 1.402 178.460 176.870 0.312 0.000 1.152 68 L CA 0.840 55.818 54.840 0.229 0.000 0.855 68 L CB 0.876 43.071 42.059 0.227 0.000 1.129 68 L HN 0.784 nan 8.230 nan 0.000 0.463 69 N N 2.439 121.282 118.700 0.239 0.000 2.607 69 N HA 0.036 4.773 4.740 -0.005 0.000 0.207 69 N C -0.520 175.241 175.510 0.418 0.000 1.040 69 N CA 0.390 53.622 53.050 0.303 0.000 0.947 69 N CB 0.368 39.025 38.487 0.284 0.000 1.293 69 N HN 0.835 nan 8.380 nan 0.000 0.446 70 H N -0.998 118.184 119.070 0.186 0.000 3.014 70 H HA 0.378 4.931 4.556 -0.005 0.000 0.337 70 H C -1.533 173.871 175.328 0.128 0.000 1.320 70 H CA -0.714 55.451 56.048 0.195 0.000 1.128 70 H CB 0.837 30.740 29.762 0.235 0.000 1.862 70 H HN -0.088 nan 8.280 nan 0.000 0.536 71 L N 1.324 122.688 121.223 0.234 0.000 2.346 71 L HA 0.784 5.120 4.340 -0.005 0.000 0.276 71 L C -0.152 176.718 176.870 -0.001 0.000 1.006 71 L CA -0.934 53.905 54.840 -0.002 0.000 0.817 71 L CB 1.833 43.907 42.059 0.025 0.000 1.272 71 L HN 0.860 nan 8.230 nan 0.000 0.421 72 A N 2.679 125.346 122.820 -0.256 0.000 2.386 72 A HA 0.897 5.214 4.320 -0.005 0.000 0.311 72 A C -1.417 175.883 177.584 -0.473 0.000 1.068 72 A CA -0.346 51.590 52.037 -0.169 0.000 0.743 72 A CB 1.188 20.190 19.000 0.004 0.000 1.258 72 A HN 0.492 nan 8.150 nan 0.000 0.429 73 F N -0.144 119.810 119.950 0.007 0.000 2.577 73 F HA 0.499 5.023 4.527 -0.005 0.000 0.318 73 F C 0.256 176.020 175.800 -0.061 0.000 1.065 73 F CA -0.429 57.574 58.000 0.006 0.000 0.929 73 F CB 1.750 40.773 39.000 0.038 0.000 1.237 73 F HN 0.621 nan 8.300 nan 0.000 0.468 74 H N 0.598 119.775 119.070 0.177 0.000 2.652 74 H HA 0.617 5.170 4.556 -0.006 0.000 0.349 74 H C -0.289 175.071 175.328 0.055 0.000 1.099 74 H CA -0.104 55.991 56.048 0.079 0.000 1.417 74 H CB 0.885 30.677 29.762 0.051 0.000 1.457 74 H HN 0.733 nan 8.280 nan 0.000 0.568 75 A N 1.561 124.465 122.820 0.141 0.000 2.354 75 A HA 0.644 4.960 4.320 -0.005 0.000 0.321 75 A C 0.965 178.583 177.584 0.057 0.000 1.125 75 A CA -0.192 51.884 52.037 0.064 0.000 0.799 75 A CB 0.991 20.006 19.000 0.024 0.000 1.293 75 A HN 0.814 nan 8.150 nan 0.000 0.452 76 A N 0.379 123.213 122.820 0.024 0.000 2.067 76 A HA 0.432 4.749 4.320 -0.005 0.000 0.217 76 A C 1.046 178.624 177.584 -0.011 0.000 1.156 76 A CA 1.620 53.662 52.037 0.010 0.000 0.683 76 A CB -0.530 18.470 19.000 -0.001 0.000 0.808 76 A HN 2.137 nan 8.150 nan 0.000 0.455 77 S N -3.303 112.382 115.700 -0.024 0.000 2.636 77 S HA 0.439 4.906 4.470 -0.005 0.000 0.266 77 S C 0.181 174.725 174.600 -0.093 0.000 1.147 77 S CA -0.533 57.629 58.200 -0.064 0.000 0.815 77 S CB 0.509 63.674 63.200 -0.058 0.000 1.119 77 S HN 0.216 nan 8.310 nan 0.000 0.470 78 R N 0.394 120.771 120.500 -0.204 0.000 2.115 78 R HA -0.035 4.302 4.340 -0.005 0.000 0.230 78 R C 1.480 177.718 176.300 -0.103 0.000 1.111 78 R CA 1.756 57.644 56.100 -0.353 0.000 0.976 78 R CB -0.451 29.333 30.300 -0.861 0.000 0.870 78 R HN 0.696 nan 8.270 nan 0.000 0.445 79 E N 0.710 120.861 120.200 -0.082 0.000 2.118 79 E HA -0.208 4.138 4.350 -0.005 0.000 0.195 79 E C 1.758 178.368 176.600 0.018 0.000 0.992 79 E CA 1.230 57.620 56.400 -0.015 0.000 0.804 79 E CB -0.006 29.682 29.700 -0.020 0.000 0.741 79 E HN 0.008 nan 8.360 nan 0.000 0.458 80 K N 0.251 120.654 120.400 0.005 0.000 2.057 80 K HA -0.063 4.254 4.320 -0.005 0.000 0.206 80 K C 1.857 178.480 176.600 0.039 0.000 1.050 80 K CA 0.894 57.188 56.287 0.011 0.000 0.935 80 K CB -0.491 32.006 32.500 -0.006 0.000 0.715 80 K HN 0.015 nan 8.250 nan 0.000 0.439 81 V N 1.767 121.720 119.914 0.066 0.000 2.287 81 V HA -0.277 3.840 4.120 -0.005 0.000 0.248 81 V C 1.657 177.844 176.094 0.154 0.000 1.053 81 V CA 2.304 64.673 62.300 0.115 0.000 1.027 81 V CB -0.574 31.365 31.823 0.194 0.000 0.646 81 V HN 0.392 nan 8.190 nan 0.000 0.447 82 D N -0.486 120.019 120.400 0.176 0.000 2.117 82 D HA -0.190 4.446 4.640 -0.005 0.000 0.197 82 D C 2.160 178.524 176.300 0.107 0.000 0.987 82 D CA 1.545 55.644 54.000 0.166 0.000 0.829 82 D CB -0.206 40.685 40.800 0.151 0.000 0.961 82 D HN 0.637 nan 8.370 nan 0.000 0.460 83 E N 0.505 120.755 120.200 0.083 0.000 2.051 83 E HA -0.155 4.192 4.350 -0.005 0.000 0.192 83 E C 2.277 178.934 176.600 0.095 0.000 0.991 83 E CA 0.643 57.085 56.400 0.070 0.000 0.799 83 E CB -0.134 29.596 29.700 0.050 0.000 0.748 83 E HN 0.211 nan 8.360 nan 0.000 0.449 84 L N 0.480 121.764 121.223 0.100 0.000 2.083 84 L HA -0.155 4.182 4.340 -0.005 0.000 0.209 84 L C 2.649 179.621 176.870 0.171 0.000 1.083 84 L CA 1.486 56.417 54.840 0.152 0.000 0.752 84 L CB -0.464 41.640 42.059 0.075 0.000 0.899 84 L HN 0.226 nan 8.230 nan 0.000 0.433 85 T N -1.338 113.288 114.554 0.121 0.000 2.708 85 T HA -0.192 4.155 4.350 -0.005 0.000 0.266 85 T C 1.951 176.659 174.700 0.013 0.000 1.037 85 T CA 1.019 63.161 62.100 0.069 0.000 1.146 85 T CB -0.099 68.799 68.868 0.050 0.000 0.865 85 T HN 0.250 nan 8.240 nan 0.000 0.435 86 Q N 0.824 120.639 119.800 0.025 0.000 2.084 86 Q HA -0.034 4.303 4.340 -0.005 0.000 0.202 86 Q C 2.394 178.386 176.000 -0.013 0.000 0.978 86 Q CA 1.395 57.197 55.803 -0.001 0.000 0.844 86 Q CB -0.276 28.469 28.738 0.012 0.000 0.898 86 Q HN 0.327 nan 8.270 nan 0.000 0.426 87 K N 0.502 120.920 120.400 0.030 0.000 2.057 87 K HA -0.063 4.254 4.320 -0.005 0.000 0.207 87 K C 2.165 178.654 176.600 -0.184 0.000 1.049 87 K CA 0.736 57.009 56.287 -0.024 0.000 0.931 87 K CB -0.423 32.193 32.500 0.193 0.000 0.714 87 K HN 0.106 nan 8.250 nan 0.000 0.440 88 L N 0.722 121.891 121.223 -0.090 0.000 1.989 88 L HA -0.282 4.055 4.340 -0.005 0.000 0.211 88 L C 2.185 178.969 176.870 -0.143 0.000 1.071 88 L CA 1.611 56.368 54.840 -0.138 0.000 0.749 88 L CB -0.415 41.657 42.059 0.022 0.000 0.890 88 L HN 0.188 nan 8.230 nan 0.000 0.431 89 K N -0.127 120.214 120.400 -0.098 0.000 2.063 89 K HA -0.221 4.096 4.320 -0.005 0.000 0.208 89 K C 1.964 178.498 176.600 -0.110 0.000 1.048 89 K CA 1.664 57.894 56.287 -0.095 0.000 0.928 89 K CB -0.197 32.255 32.500 -0.081 0.000 0.713 89 K HN 0.425 nan 8.250 nan 0.000 0.442 90 E N 0.592 120.718 120.200 -0.123 0.000 2.051 90 E HA -0.197 4.150 4.350 -0.005 0.000 0.192 90 E C 1.930 178.433 176.600 -0.161 0.000 0.991 90 E CA 1.255 57.579 56.400 -0.127 0.000 0.799 90 E CB -0.080 29.547 29.700 -0.122 0.000 0.748 90 E HN 0.377 nan 8.360 nan 0.000 0.449 91 R N -0.015 120.341 120.500 -0.240 0.000 2.323 91 R HA 0.099 4.436 4.340 -0.005 0.000 0.198 91 R C 1.293 177.476 176.300 -0.196 0.000 0.988 91 R CA 0.759 56.697 56.100 -0.269 0.000 1.041 91 R CB -0.075 29.953 30.300 -0.455 0.000 0.926 91 R HN 0.197 nan 8.270 nan 0.000 0.476 92 G N 0.993 109.697 108.800 -0.160 0.000 2.162 92 G HA2 -0.247 3.709 3.960 -0.005 0.000 0.260 92 G HA3 -0.247 3.709 3.960 -0.005 0.000 0.260 92 G C -0.596 174.241 174.900 -0.106 0.000 0.976 92 G CA 0.259 45.289 45.100 -0.117 0.000 0.655 92 G HN 0.476 nan 8.290 nan 0.000 0.533 93 D N 1.544 121.876 120.400 -0.113 0.000 2.455 93 D HA 0.338 4.975 4.640 -0.005 0.000 0.241 93 D C -2.066 174.197 176.300 -0.061 0.000 1.138 93 D CA -0.462 53.498 54.000 -0.066 0.000 0.877 93 D CB 0.740 41.564 40.800 0.039 0.000 1.187 93 D HN 0.129 nan 8.370 nan 0.000 0.451 94 P HA 0.130 nan 4.420 nan 0.000 0.267 94 P C -0.173 177.097 177.300 -0.051 0.000 1.209 94 P CA 0.122 63.178 63.100 -0.074 0.000 0.763 94 P CB 0.462 32.107 31.700 -0.091 0.000 0.816 95 I N 4.384 124.923 120.570 -0.052 0.000 2.331 95 I HA 0.220 4.386 4.170 -0.005 0.000 0.292 95 I C 0.342 176.412 176.117 -0.077 0.000 0.998 95 I CA -0.602 60.680 61.300 -0.029 0.000 1.267 95 I CB 0.684 38.660 38.000 -0.040 0.000 1.386 95 I HN 0.101 nan 8.210 nan 0.000 0.476 96 L N 6.886 128.050 121.223 -0.099 0.000 2.360 96 L HA 0.320 4.656 4.340 -0.005 0.000 0.271 96 L C -0.405 176.313 176.870 -0.253 0.000 1.057 96 L CA -0.790 53.800 54.840 -0.417 0.000 0.803 96 L CB 0.396 41.934 42.059 -0.868 0.000 1.207 96 L HN 0.542 nan 8.230 nan 0.000 0.445 97 Y N -0.393 119.915 120.300 0.014 0.000 3.305 97 Y HA -0.253 4.294 4.550 -0.005 0.000 0.212 97 Y C 1.410 177.348 175.900 0.064 0.000 1.248 97 Y CA 0.513 58.615 58.100 0.004 0.000 1.359 97 Y CB -2.482 35.941 38.460 -0.061 0.000 1.407 97 Y HN 0.637 nan 8.280 nan 0.000 0.572 98 E N 0.648 120.916 120.200 0.114 0.000 2.273 98 E HA -0.244 4.103 4.350 -0.005 0.000 0.198 98 E C 1.741 178.411 176.600 0.117 0.000 1.002 98 E CA 1.196 57.654 56.400 0.097 0.000 0.828 98 E CB -0.123 29.581 29.700 0.008 0.000 0.747 98 E HN 0.803 nan 8.360 nan 0.000 0.491 99 D N 0.315 120.781 120.400 0.111 0.000 2.264 99 D HA -0.165 4.471 4.640 -0.005 0.000 0.208 99 D C 1.523 177.893 176.300 0.116 0.000 0.966 99 D CA 0.876 54.932 54.000 0.094 0.000 0.864 99 D CB -0.122 40.722 40.800 0.073 0.000 0.933 99 D HN 0.124 nan 8.370 nan 0.000 0.499 100 R N -1.082 119.510 120.500 0.153 0.000 2.446 100 R HA 0.060 4.396 4.340 -0.005 0.000 0.254 100 R C 0.664 177.074 176.300 0.184 0.000 0.918 100 R CA -0.493 55.698 56.100 0.152 0.000 1.069 100 R CB 0.278 30.640 30.300 0.105 0.000 1.194 100 R HN 0.231 nan 8.270 nan 0.000 0.534 101 H N 3.555 122.682 119.070 0.094 0.000 3.115 101 H HA -0.014 4.540 4.556 -0.005 0.000 0.324 101 H C -1.761 173.530 175.328 -0.063 0.000 1.007 101 H CA -0.342 55.721 56.048 0.024 0.000 1.385 101 H CB 1.273 31.051 29.762 0.026 0.000 1.351 101 H HN -0.011 nan 8.280 nan 0.000 0.592 102 P HA 0.105 nan 4.420 nan 0.000 0.259 102 P C -0.360 176.333 177.300 -1.011 0.000 1.530 102 P CA 0.127 62.404 63.100 -1.370 0.000 1.022 102 P CB -0.287 30.268 31.700 -1.908 0.000 1.514 103 F N -0.365 119.454 119.950 -0.218 0.000 2.791 103 F HA 0.444 4.968 4.527 -0.005 0.000 0.308 103 F C 1.964 177.766 175.800 0.004 0.000 1.138 103 F CA -0.421 57.547 58.000 -0.053 0.000 1.294 103 F CB -0.325 38.662 39.000 -0.022 0.000 0.975 103 F HN -0.064 nan 8.300 nan 0.000 0.512 104 A N 0.211 123.109 122.820 0.130 0.000 2.076 104 A HA -0.036 4.281 4.320 -0.005 0.000 0.220 104 A C 2.414 179.925 177.584 -0.122 0.000 1.160 104 A CA 1.769 53.797 52.037 -0.015 0.000 0.653 104 A CB -0.924 18.024 19.000 -0.086 0.000 0.801 104 A HN 0.451 nan 8.150 nan 0.000 0.455 105 G N -1.717 107.141 108.800 0.096 0.000 3.042 105 G HA2 0.472 4.429 3.960 -0.005 0.000 0.212 105 G HA3 0.472 4.429 3.960 -0.005 0.000 0.212 105 G C 0.642 175.539 174.900 -0.005 0.000 1.166 105 G CA 0.650 45.730 45.100 -0.033 0.000 0.767 105 G HN 1.559 nan 8.290 nan 0.000 0.546 106 G N -0.441 108.435 108.800 0.125 0.000 2.362 106 G HA2 0.111 4.067 3.960 -0.005 0.000 0.656 106 G HA3 0.111 4.067 3.960 -0.005 0.000 0.656 106 G C -1.925 173.126 174.900 0.253 0.000 1.376 106 G CA -0.172 45.007 45.100 0.130 0.000 0.971 106 G HN -0.093 nan 8.290 nan 0.000 0.636 107 P HA -0.061 nan 4.420 nan 0.000 0.222 107 P C 0.770 178.105 177.300 0.058 0.000 1.147 107 P CA 1.219 64.245 63.100 -0.123 0.000 0.790 107 P CB 0.100 31.712 31.700 -0.147 0.000 0.780 108 N N -1.943 116.880 118.700 0.206 0.000 2.275 108 N HA 0.065 4.802 4.740 -0.005 0.000 0.236 108 N C -0.534 175.172 175.510 0.328 0.000 1.154 108 N CA -0.135 53.063 53.050 0.248 0.000 0.866 108 N CB -0.434 38.139 38.487 0.142 0.000 1.093 108 N HN 0.235 nan 8.380 nan 0.000 0.515 109 H N -0.136 119.119 119.070 0.309 0.000 2.786 109 H HA 0.229 4.782 4.556 -0.006 0.000 0.284 109 H C -1.477 173.949 175.328 0.163 0.000 1.104 109 H CA -0.719 55.458 56.048 0.214 0.000 1.339 109 H CB -0.017 29.845 29.762 0.166 0.000 1.427 109 H HN 0.059 nan 8.280 nan 0.000 0.497 110 Y N 4.413 124.589 120.300 -0.207 0.000 2.477 110 Y HA 0.586 5.132 4.550 -0.006 0.000 0.349 110 Y C -0.905 174.761 175.900 -0.390 0.000 0.977 110 Y CA -0.052 57.817 58.100 -0.386 0.000 1.214 110 Y CB 0.000 38.271 38.460 -0.315 0.000 1.124 110 Y HN 0.775 nan 8.280 nan 0.000 0.521 111 A N 4.342 126.895 122.820 -0.445 0.000 2.601 111 A HA 0.636 4.952 4.320 -0.005 0.000 0.291 111 A C -2.083 175.265 177.584 -0.392 0.000 1.075 111 A CA -0.682 51.140 52.037 -0.358 0.000 0.671 111 A CB 1.201 19.968 19.000 -0.388 0.000 1.277 111 A HN 0.585 nan 8.150 nan 0.000 0.417 112 V N 1.056 120.817 119.914 -0.255 0.000 2.459 112 V HA 0.816 4.933 4.120 -0.005 0.000 0.295 112 V C -1.594 174.436 176.094 -0.106 0.000 1.029 112 V CA -0.650 61.649 62.300 -0.002 0.000 0.874 112 V CB 0.955 32.891 31.823 0.189 0.000 0.985 112 V HN 0.670 nan 8.190 nan 0.000 0.438 113 F N 6.328 126.393 119.950 0.192 0.000 2.458 113 F HA 0.773 5.296 4.527 -0.006 0.000 0.336 113 F C 0.487 176.350 175.800 0.105 0.000 1.114 113 F CA -0.263 57.845 58.000 0.180 0.000 0.987 113 F CB 1.533 40.714 39.000 0.302 0.000 1.130 113 F HN 0.885 nan 8.300 nan 0.000 0.458 114 C N 0.319 119.766 119.300 0.244 0.000 3.335 114 C HA 0.803 5.260 4.460 -0.005 0.000 0.356 114 C C -1.233 173.801 174.990 0.073 0.000 1.570 114 C CA -0.873 58.221 59.018 0.127 0.000 1.271 114 C CB 1.883 29.715 27.740 0.153 0.000 1.873 114 C HN 0.837 nan 8.230 nan 0.000 0.439 115 E N 1.280 121.458 120.200 -0.036 0.000 2.248 115 E HA 0.442 4.789 4.350 -0.005 0.000 0.267 115 E C -1.115 175.219 176.600 -0.443 0.000 0.877 115 E CA -0.327 55.992 56.400 -0.135 0.000 0.759 115 E CB 1.941 31.573 29.700 -0.113 0.000 1.182 115 E HN 0.815 nan 8.360 nan 0.000 0.418 116 D N 2.245 122.304 120.400 -0.567 0.000 2.433 116 D HA 0.112 4.749 4.640 -0.005 0.000 0.255 116 D C -1.894 174.048 176.300 -0.597 0.000 1.226 116 D CA -1.862 51.431 54.000 -1.178 0.000 1.015 116 D CB 0.354 40.692 40.800 -0.770 0.000 1.091 116 D HN 0.052 nan 8.370 nan 0.000 0.527 117 P HA 0.018 nan 4.420 nan 0.000 0.234 117 P C 0.422 177.663 177.300 -0.099 0.000 1.167 117 P CA 0.680 63.650 63.100 -0.218 0.000 0.763 117 P CB 0.088 31.716 31.700 -0.120 0.000 0.835 118 N N -0.615 118.033 118.700 -0.086 0.000 2.280 118 N HA 0.105 4.841 4.740 -0.005 0.000 0.192 118 N C 0.225 175.752 175.510 0.028 0.000 1.109 118 N CA 0.061 53.090 53.050 -0.035 0.000 0.855 118 N CB 0.186 38.603 38.487 -0.117 0.000 0.974 118 N HN -0.095 nan 8.380 nan 0.000 0.482 119 R N -0.266 120.234 120.500 0.000 0.000 3.919 119 R HA -0.081 4.256 4.340 -0.005 0.000 0.412 119 R C -0.502 175.925 176.300 0.212 0.000 1.102 119 R CA 0.367 56.519 56.100 0.087 0.000 1.082 119 R CB -2.149 28.236 30.300 0.142 0.000 1.671 119 R HN 0.219 nan 8.270 nan 0.000 0.540 120 I N 1.413 122.027 120.570 0.073 0.000 2.496 120 I HA 0.032 4.199 4.170 -0.005 0.000 0.285 120 I C 0.981 177.215 176.117 0.194 0.000 1.080 120 I CA -0.035 61.354 61.300 0.148 0.000 1.404 120 I CB 0.828 38.837 38.000 0.017 0.000 1.403 120 I HN 0.038 nan 8.210 nan 0.000 0.539 121 K N 5.806 126.372 120.400 0.277 0.000 2.322 121 K HA 0.439 4.756 4.320 -0.005 0.000 0.283 121 K C -1.254 175.561 176.600 0.358 0.000 1.042 121 K CA -0.322 56.125 56.287 0.265 0.000 0.958 121 K CB 0.823 33.468 32.500 0.242 0.000 0.984 121 K HN 0.407 nan 8.250 nan 0.000 0.473 122 V N 4.076 124.183 119.914 0.322 0.000 2.588 122 V HA 0.325 4.442 4.120 -0.005 0.000 0.304 122 V C -0.762 175.499 176.094 0.277 0.000 1.042 122 V CA -0.812 61.714 62.300 0.376 0.000 0.877 122 V CB 1.585 33.644 31.823 0.393 0.000 0.996 122 V HN 0.887 nan 8.190 nan 0.000 0.425 123 E N 3.595 123.935 120.200 0.233 0.000 2.248 123 E HA 0.708 5.055 4.350 -0.005 0.000 0.267 123 E C -1.941 174.688 176.600 0.048 0.000 0.877 123 E CA -0.777 55.589 56.400 -0.057 0.000 0.759 123 E CB 2.095 31.667 29.700 -0.214 0.000 1.182 123 E HN 0.578 nan 8.360 nan 0.000 0.418 124 I N 3.814 124.344 120.570 -0.067 0.000 2.418 124 I HA 0.259 4.426 4.170 -0.005 0.000 0.287 124 I C -0.863 175.190 176.117 -0.106 0.000 1.008 124 I CA -0.707 60.595 61.300 0.003 0.000 1.104 124 I CB 1.854 39.867 38.000 0.022 0.000 1.264 124 I HN 0.239 nan 8.210 nan 0.000 0.438 125 V N 5.164 125.017 119.914 -0.100 0.000 2.417 125 V HA 0.788 4.905 4.120 -0.005 0.000 0.291 125 V C 0.482 176.518 176.094 -0.097 0.000 1.024 125 V CA -0.870 61.325 62.300 -0.175 0.000 0.861 125 V CB 1.485 33.163 31.823 -0.241 0.000 0.985 125 V HN 0.831 nan 8.190 nan 0.000 0.436 126 A N 7.576 130.354 122.820 -0.071 0.000 2.351 126 A HA 0.771 5.088 4.320 -0.005 0.000 0.257 126 A C -1.950 175.605 177.584 -0.048 0.000 1.087 126 A CA -1.044 50.969 52.037 -0.041 0.000 0.798 126 A CB 0.058 19.019 19.000 -0.065 0.000 1.033 126 A HN 0.685 nan 8.150 nan 0.000 0.488 127 P HA 0.000 nan 4.420 nan 0.000 0.216 127 P CA 0.000 63.106 63.100 0.009 0.000 0.800 127 P CB 0.000 31.719 31.700 0.032 0.000 0.726