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 2uxb_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.520 176.600 -0.133 0.000 0.988 11 K CA 0.000 56.141 56.287 -0.243 0.000 0.838 11 K CB 0.000 32.402 32.500 -0.164 0.000 1.064 12 R N 1.367 121.801 120.500 -0.109 0.000 2.236 12 R HA 0.112 4.452 4.340 -0.000 0.000 0.208 12 R C -0.287 176.032 176.300 0.032 0.000 1.036 12 R CA 0.527 56.629 56.100 0.003 0.000 1.001 12 R CB -0.073 30.276 30.300 0.083 0.000 0.896 12 R HN 0.103 nan 8.270 nan 0.000 0.464 13 Q N -1.041 118.779 119.800 0.033 0.000 3.135 13 Q HA -0.142 4.198 4.340 -0.000 0.000 0.048 13 Q C 0.208 176.257 176.000 0.083 0.000 1.656 13 Q CA 0.712 56.545 55.803 0.051 0.000 0.292 13 Q CB -1.180 27.571 28.738 0.022 0.000 0.586 13 Q HN 0.154 nan 8.270 nan 0.000 0.322 14 V N 0.511 120.485 119.914 0.100 0.000 2.854 14 V HA 0.314 4.434 4.120 -0.000 0.000 0.236 14 V C 1.540 177.669 176.094 0.059 0.000 1.157 14 V CA 2.137 64.490 62.300 0.088 0.000 1.187 14 V CB -0.267 31.620 31.823 0.106 0.000 0.949 14 V HN 1.221 nan 8.190 nan 0.000 0.488 15 A N 0.592 123.446 122.820 0.056 0.000 1.525 15 A HA -0.277 4.043 4.320 -0.000 0.000 0.318 15 A C 1.100 178.706 177.584 0.036 0.000 1.958 15 A CA 1.463 53.525 52.037 0.040 0.000 1.081 15 A CB -2.312 16.707 19.000 0.032 0.000 1.466 15 A HN 1.343 nan 8.150 nan 0.000 0.716 16 S N 0.326 116.046 115.700 0.033 0.000 2.616 16 S HA 0.765 5.235 4.470 -0.000 0.000 0.277 16 S C 0.317 174.937 174.600 0.034 0.000 1.234 16 S CA 0.750 58.967 58.200 0.029 0.000 1.028 16 S CB 1.592 64.807 63.200 0.024 0.000 0.988 16 S HN 2.559 nan 8.310 nan 0.000 0.522 17 G N 0.659 109.479 108.800 0.032 0.000 2.488 17 G HA2 0.543 4.503 3.960 -0.000 0.000 0.301 17 G HA3 0.543 4.503 3.960 -0.000 0.000 0.301 17 G C -1.881 173.046 174.900 0.045 0.000 1.339 17 G CA -1.151 43.974 45.100 0.041 0.000 0.803 17 G HN 0.712 nan 8.290 nan 0.000 0.482 18 R N -0.517 120.029 120.500 0.077 0.000 2.445 18 R HA 0.694 5.034 4.340 -0.000 0.000 0.308 18 R C -0.564 175.830 176.300 0.155 0.000 0.961 18 R CA -0.546 55.614 56.100 0.100 0.000 0.862 18 R CB 2.165 32.589 30.300 0.206 0.000 1.144 18 R HN 0.707 nan 8.270 nan 0.000 0.447 19 A N 3.555 126.431 122.820 0.092 0.000 2.360 19 A HA 0.396 4.716 4.320 -0.000 0.000 0.309 19 A C -1.337 176.323 177.584 0.127 0.000 1.311 19 A CA -0.577 51.540 52.037 0.132 0.000 0.805 19 A CB 0.312 19.350 19.000 0.064 0.000 1.144 19 A HN 0.612 nan 8.150 nan 0.000 0.486 20 Y N 2.314 122.628 120.300 0.024 0.000 2.336 20 Y HA 0.432 4.982 4.550 -0.000 0.000 0.335 20 Y C 0.518 176.445 175.900 0.044 0.000 1.046 20 Y CA -0.421 57.697 58.100 0.029 0.000 1.198 20 Y CB 0.697 39.174 38.460 0.028 0.000 1.182 20 Y HN 0.489 nan 8.280 nan 0.000 0.502 21 I N 3.344 124.003 120.570 0.148 0.000 2.437 21 I HA 0.209 4.379 4.170 -0.000 0.000 0.298 21 I C -0.379 175.826 176.117 0.147 0.000 0.984 21 I CA -0.710 60.660 61.300 0.116 0.000 1.214 21 I CB 1.270 39.296 38.000 0.043 0.000 1.365 21 I HN 0.629 nan 8.210 nan 0.000 0.469 22 H N 5.054 124.143 119.070 0.032 0.000 2.423 22 H HA 0.564 5.120 4.556 -0.000 0.000 0.237 22 H C -0.367 174.951 175.328 -0.015 0.000 1.391 22 H CA -0.483 55.574 56.048 0.015 0.000 1.453 22 H CB 0.639 30.407 29.762 0.010 0.000 1.484 22 H HN 0.751 nan 8.280 nan 0.000 0.505 23 A N 2.838 125.577 122.820 -0.134 0.000 2.488 23 A HA 0.423 4.743 4.320 -0.000 0.000 0.249 23 A C 0.202 177.634 177.584 -0.252 0.000 1.083 23 A CA 0.448 52.387 52.037 -0.163 0.000 0.768 23 A CB 0.271 19.154 19.000 -0.195 0.000 1.017 23 A HN 0.589 nan 8.150 nan 0.000 0.496 24 S N 0.887 116.494 115.700 -0.155 0.000 2.704 24 S HA 0.620 5.090 4.470 -0.000 0.000 0.296 24 S C -0.163 174.330 174.600 -0.178 0.000 1.138 24 S CA -0.484 57.675 58.200 -0.068 0.000 0.875 24 S CB 0.595 63.881 63.200 0.144 0.000 1.151 24 S HN 0.511 nan 8.310 nan 0.000 0.500 25 Y N 1.063 121.391 120.300 0.047 0.000 2.466 25 Y HA 0.388 4.938 4.550 -0.000 0.000 0.272 25 Y C 1.782 177.703 175.900 0.036 0.000 1.169 25 Y CA -0.107 58.011 58.100 0.030 0.000 1.285 25 Y CB 0.097 38.571 38.460 0.023 0.000 1.078 25 Y HN 0.475 nan 8.280 nan 0.000 0.523 26 N N -0.054 118.751 118.700 0.175 0.000 2.250 26 N HA 0.083 4.823 4.740 -0.000 0.000 0.190 26 N C -0.237 175.321 175.510 0.081 0.000 1.116 26 N CA 0.330 53.453 53.050 0.122 0.000 0.881 26 N CB 0.455 39.021 38.487 0.131 0.000 1.006 26 N HN 0.376 nan 8.380 nan 0.000 0.491 27 N N -1.636 117.106 118.700 0.069 0.000 3.717 27 N HA 0.096 4.836 4.740 -0.000 0.000 0.239 27 N C -2.066 173.482 175.510 0.063 0.000 1.388 27 N CA -0.260 52.824 53.050 0.057 0.000 0.828 27 N CB 0.322 38.852 38.487 0.070 0.000 1.468 27 N HN -0.220 nan 8.380 nan 0.000 0.445 28 T N 1.293 115.886 114.554 0.066 0.000 3.198 28 T HA 0.359 4.709 4.350 -0.000 0.000 0.352 28 T C -0.574 174.186 174.700 0.100 0.000 1.197 28 T CA -0.349 61.798 62.100 0.080 0.000 1.427 28 T CB -0.770 68.118 68.868 0.033 0.000 0.983 28 T HN 0.628 nan 8.240 nan 0.000 0.560 29 I N 0.668 121.298 120.570 0.101 0.000 2.588 29 I HA 0.576 4.746 4.170 -0.000 0.000 0.283 29 I C -0.486 175.699 176.117 0.114 0.000 1.119 29 I CA -0.137 61.206 61.300 0.071 0.000 1.419 29 I CB 0.542 38.479 38.000 -0.105 0.000 1.394 29 I HN 0.175 nan 8.210 nan 0.000 0.562 30 V N 5.921 125.926 119.914 0.152 0.000 2.409 30 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 30 V C 0.149 176.358 176.094 0.191 0.000 1.020 30 V CA -0.301 62.091 62.300 0.152 0.000 0.848 30 V CB 1.535 33.432 31.823 0.123 0.000 0.990 30 V HN 0.960 nan 8.190 nan 0.000 0.430 31 T N 6.151 120.806 114.554 0.168 0.000 2.841 31 T HA 0.623 4.973 4.350 -0.000 0.000 0.283 31 T C -0.572 174.222 174.700 0.157 0.000 1.000 31 T CA -0.339 61.855 62.100 0.156 0.000 0.977 31 T CB 1.193 70.063 68.868 0.003 0.000 0.979 31 T HN 0.283 nan 8.240 nan 0.000 0.446 32 I N 3.744 124.385 120.570 0.117 0.000 2.412 32 I HA 0.572 4.742 4.170 -0.000 0.000 0.296 32 I C 0.710 176.849 176.117 0.037 0.000 0.987 32 I CA -0.605 60.744 61.300 0.082 0.000 1.180 32 I CB 1.412 39.426 38.000 0.023 0.000 1.340 32 I HN 0.782 nan 8.210 nan 0.000 0.455 33 T N 0.945 115.536 114.554 0.061 0.000 2.864 33 T HA 0.486 4.836 4.350 -0.000 0.000 0.299 33 T C -0.703 174.021 174.700 0.040 0.000 1.166 33 T CA -0.951 61.163 62.100 0.023 0.000 1.007 33 T CB 2.112 70.986 68.868 0.010 0.000 1.219 33 T HN 0.544 nan 8.240 nan 0.000 0.506 34 D N 0.851 121.265 120.400 0.023 0.000 2.362 34 D HA 0.234 4.874 4.640 -0.000 0.000 0.238 34 D C -1.639 174.691 176.300 0.050 0.000 1.212 34 D CA -1.476 52.545 54.000 0.036 0.000 0.902 34 D CB -0.357 40.463 40.800 0.034 0.000 1.180 34 D HN 0.252 nan 8.370 nan 0.000 0.445 35 P HA -0.160 nan 4.420 nan 0.000 0.221 35 P C -0.797 176.533 177.300 0.049 0.000 1.149 35 P CA 1.958 65.084 63.100 0.044 0.000 0.824 35 P CB -0.142 31.579 31.700 0.035 0.000 0.763 36 D N -3.473 116.957 120.400 0.050 0.000 2.584 36 D HA 0.437 5.077 4.640 -0.000 0.000 0.238 36 D C 0.587 176.915 176.300 0.047 0.000 1.302 36 D CA -0.083 53.948 54.000 0.052 0.000 0.884 36 D CB 0.047 40.870 40.800 0.037 0.000 1.456 36 D HN 0.161 nan 8.370 nan 0.000 0.528 37 G N 2.326 111.164 108.800 0.065 0.000 2.512 37 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 37 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 37 G C -0.316 174.578 174.900 -0.010 0.000 1.199 37 G CA -0.225 44.885 45.100 0.016 0.000 0.941 37 G HN 1.047 nan 8.290 nan 0.000 0.569 38 N N 0.671 119.351 118.700 -0.034 0.000 2.537 38 N HA -0.106 4.634 4.740 -0.000 0.000 0.302 38 N C -2.038 173.449 175.510 -0.037 0.000 1.368 38 N CA 0.804 53.836 53.050 -0.030 0.000 0.666 38 N CB -0.278 38.206 38.487 -0.005 0.000 1.006 38 N HN 0.721 nan 8.380 nan 0.000 0.507 39 P HA 0.083 nan 4.420 nan 0.000 0.274 39 P C 0.339 177.603 177.300 -0.059 0.000 1.264 39 P CA 0.107 63.177 63.100 -0.051 0.000 0.795 39 P CB 1.090 32.764 31.700 -0.043 0.000 1.064 40 I N -1.997 118.515 120.570 -0.098 0.000 3.557 40 I HA 0.085 4.255 4.170 -0.000 0.000 0.259 40 I C 0.776 176.716 176.117 -0.294 0.000 1.108 40 I CA 0.548 61.670 61.300 -0.298 0.000 1.536 40 I CB 0.718 38.460 38.000 -0.429 0.000 1.727 40 I HN 0.439 nan 8.210 nan 0.000 0.408 41 T N -1.306 113.138 114.554 -0.184 0.000 2.838 41 T HA 0.516 4.866 4.350 -0.000 0.000 0.292 41 T C -1.758 172.985 174.700 0.071 0.000 1.113 41 T CA -0.622 61.393 62.100 -0.143 0.000 1.008 41 T CB 2.399 71.142 68.868 -0.208 0.000 1.259 41 T HN 0.427 nan 8.240 nan 0.000 0.520 42 W N -0.884 120.376 121.300 -0.067 0.000 3.161 42 W HA 0.698 5.358 4.660 0.000 0.000 0.314 42 W C -1.999 174.503 176.519 -0.028 0.000 1.245 42 W CA -0.912 56.406 57.345 -0.045 0.000 1.191 42 W CB 0.747 30.175 29.460 -0.054 0.000 1.392 42 W HN 0.950 nan 8.180 nan 0.000 0.568 43 S N 0.723 116.657 115.700 0.390 0.000 2.595 43 S HA 0.754 5.224 4.470 -0.000 0.000 0.281 43 S C -0.378 174.472 174.600 0.418 0.000 1.117 43 S CA 0.364 58.706 58.200 0.237 0.000 0.873 43 S CB 1.892 65.126 63.200 0.056 0.000 1.108 43 S HN 0.932 nan 8.310 nan 0.000 0.477 44 S N 1.762 117.661 115.700 0.332 0.000 3.728 44 S HA 0.733 5.203 4.470 -0.000 0.000 0.253 44 S C 0.940 175.637 174.600 0.161 0.000 1.032 44 S CA 0.162 58.515 58.200 0.255 0.000 1.323 44 S CB 0.569 63.946 63.200 0.296 0.000 1.223 44 S HN 1.097 nan 8.310 nan 0.000 0.728 45 G N -0.764 108.126 108.800 0.151 0.000 2.759 45 G HA2 0.416 4.376 3.960 -0.000 0.000 0.208 45 G HA3 0.416 4.376 3.960 -0.000 0.000 0.208 45 G C 1.097 176.126 174.900 0.215 0.000 1.076 45 G CA 0.512 45.704 45.100 0.153 0.000 0.789 45 G HN 0.918 nan 8.290 nan 0.000 0.546 46 G N 1.011 109.913 108.800 0.171 0.000 2.408 46 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.213 46 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.213 46 G C 1.723 176.694 174.900 0.119 0.000 1.177 46 G CA 1.153 46.342 45.100 0.149 0.000 0.802 46 G HN 0.183 nan 8.290 nan 0.000 0.533 47 V N 1.658 121.651 119.914 0.131 0.000 2.223 47 V HA -0.332 3.788 4.120 -0.000 0.000 0.253 47 V C 2.787 178.897 176.094 0.028 0.000 1.061 47 V CA 2.252 64.590 62.300 0.063 0.000 1.035 47 V CB -0.645 31.199 31.823 0.035 0.000 0.653 47 V HN 0.411 nan 8.190 nan 0.000 0.454 48 I N -0.464 120.138 120.570 0.053 0.000 2.087 48 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 48 I C 1.986 178.097 176.117 -0.009 0.000 1.054 48 I CA 2.117 63.435 61.300 0.031 0.000 1.311 48 I CB -0.492 37.563 38.000 0.091 0.000 1.024 48 I HN 0.592 nan 8.210 nan 0.000 0.402 49 G N -2.557 106.253 108.800 0.016 0.000 3.976 49 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.178 49 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.178 49 G C -0.013 174.835 174.900 -0.086 0.000 0.859 49 G CA -0.547 44.495 45.100 -0.096 0.000 0.895 49 G HN 0.127 nan 8.290 nan 0.000 0.390 50 Y N 0.970 121.296 120.300 0.042 0.000 2.279 50 Y HA 0.603 5.153 4.550 -0.000 0.000 0.350 50 Y C 1.447 177.374 175.900 0.046 0.000 1.288 50 Y CA 0.587 58.716 58.100 0.049 0.000 1.547 50 Y CB 0.638 39.133 38.460 0.059 0.000 1.381 50 Y HN 0.125 nan 8.280 nan 0.000 0.630 51 K N -0.010 120.531 120.400 0.235 0.000 3.959 51 K HA 0.371 4.691 4.320 -0.000 0.000 0.251 51 K C 1.248 177.920 176.600 0.119 0.000 1.293 51 K CA 0.408 56.779 56.287 0.140 0.000 1.563 51 K CB -0.697 31.861 32.500 0.097 0.000 2.393 51 K HN 0.751 nan 8.250 nan 0.000 0.488 52 G N 0.441 109.300 108.800 0.099 0.000 2.190 52 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.295 52 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.295 52 G C 0.995 175.938 174.900 0.071 0.000 1.507 52 G CA 1.275 46.421 45.100 0.077 0.000 1.034 52 G HN 0.488 nan 8.290 nan 0.000 0.483 53 S N -0.161 115.574 115.700 0.058 0.000 2.440 53 S HA -0.172 4.298 4.470 -0.000 0.000 0.240 53 S C 2.199 176.813 174.600 0.022 0.000 1.014 53 S CA 1.567 59.793 58.200 0.044 0.000 0.980 53 S CB -0.318 62.905 63.200 0.039 0.000 0.775 53 S HN 0.507 nan 8.310 nan 0.000 0.499 54 R N 1.925 122.449 120.500 0.039 0.000 2.096 54 R HA -0.055 4.285 4.340 -0.000 0.000 0.240 54 R C 2.251 178.467 176.300 -0.140 0.000 1.139 54 R CA 1.612 57.704 56.100 -0.014 0.000 0.952 54 R CB -0.868 29.543 30.300 0.185 0.000 0.854 54 R HN 0.564 nan 8.270 nan 0.000 0.436 55 K N -0.284 120.111 120.400 -0.008 0.000 2.127 55 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 55 K C 2.140 178.708 176.600 -0.054 0.000 1.047 55 K CA 1.699 57.983 56.287 -0.005 0.000 0.927 55 K CB -0.389 32.152 32.500 0.069 0.000 0.716 55 K HN 0.402 nan 8.250 nan 0.000 0.450 56 G N 0.527 109.306 108.800 -0.034 0.000 2.430 56 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 56 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 56 G C 0.552 175.415 174.900 -0.061 0.000 1.146 56 G CA 0.328 45.411 45.100 -0.027 0.000 0.793 56 G HN 0.303 nan 8.290 nan 0.000 0.537 57 T N 2.630 117.127 114.554 -0.094 0.000 2.781 57 T HA -0.010 4.340 4.350 -0.000 0.000 0.270 57 T C -0.193 174.472 174.700 -0.058 0.000 1.022 57 T CA 0.015 62.064 62.100 -0.085 0.000 1.144 57 T CB 0.961 69.744 68.868 -0.142 0.000 1.039 57 T HN 0.093 nan 8.240 nan 0.000 0.494 58 P HA -0.197 nan 4.420 nan 0.000 0.217 58 P C 1.125 178.449 177.300 0.041 0.000 1.148 58 P CA 1.308 64.412 63.100 0.007 0.000 0.828 58 P CB -0.113 31.600 31.700 0.021 0.000 0.783 59 Y N 1.744 121.997 120.300 -0.079 0.000 2.049 59 Y HA -0.207 4.343 4.550 -0.000 0.000 0.277 59 Y C 2.773 178.639 175.900 -0.057 0.000 1.143 59 Y CA 1.673 59.741 58.100 -0.053 0.000 1.115 59 Y CB -1.418 37.012 38.460 -0.049 0.000 0.975 59 Y HN -0.028 nan 8.280 nan 0.000 0.487 60 A N 0.611 123.325 122.820 -0.176 0.000 1.896 60 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 60 A C 2.509 180.022 177.584 -0.118 0.000 1.206 60 A CA 2.974 54.883 52.037 -0.214 0.000 0.647 60 A CB -1.751 17.056 19.000 -0.322 0.000 0.828 60 A HN 0.709 nan 8.150 nan 0.000 0.455 61 A N -0.892 121.878 122.820 -0.083 0.000 1.927 61 A HA -0.314 4.006 4.320 -0.000 0.000 0.220 61 A C 2.174 179.724 177.584 -0.057 0.000 1.185 61 A CA 2.340 54.351 52.037 -0.043 0.000 0.639 61 A CB -0.751 18.231 19.000 -0.031 0.000 0.820 61 A HN 0.774 nan 8.150 nan 0.000 0.451 62 Q N -0.174 119.568 119.800 -0.097 0.000 1.856 62 Q HA -0.201 4.139 4.340 -0.000 0.000 0.233 62 Q C 2.017 177.942 176.000 -0.124 0.000 0.995 62 Q CA 2.201 57.939 55.803 -0.108 0.000 0.877 62 Q CB -0.453 28.198 28.738 -0.145 0.000 0.937 62 Q HN 0.641 nan 8.270 nan 0.000 0.423 63 L N 0.614 121.703 121.223 -0.224 0.000 2.054 63 L HA -0.312 4.028 4.340 -0.000 0.000 0.220 63 L C 2.645 179.476 176.870 -0.066 0.000 1.081 63 L CA 1.626 56.374 54.840 -0.153 0.000 0.780 63 L CB -1.377 40.575 42.059 -0.178 0.000 0.893 63 L HN 0.421 nan 8.230 nan 0.000 0.438 64 A N 0.419 123.215 122.820 -0.041 0.000 1.903 64 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 64 A C 2.618 180.212 177.584 0.016 0.000 1.191 64 A CA 2.635 54.679 52.037 0.012 0.000 0.638 64 A CB -1.022 18.000 19.000 0.037 0.000 0.823 64 A HN 0.506 nan 8.150 nan 0.000 0.451 65 A N -0.569 122.253 122.820 0.003 0.000 1.902 65 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 65 A C 2.223 179.809 177.584 0.002 0.000 1.181 65 A CA 1.600 53.645 52.037 0.013 0.000 0.623 65 A CB -0.622 18.381 19.000 0.004 0.000 0.818 65 A HN 0.495 nan 8.150 nan 0.000 0.443 66 L N -0.605 120.608 121.223 -0.017 0.000 1.994 66 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 66 L C 2.471 179.329 176.870 -0.020 0.000 1.071 66 L CA 1.669 56.497 54.840 -0.019 0.000 0.745 66 L CB -0.665 41.374 42.059 -0.033 0.000 0.892 66 L HN 0.380 nan 8.230 nan 0.000 0.431 67 D N 0.237 120.621 120.400 -0.027 0.000 2.228 67 D HA -0.194 4.446 4.640 -0.000 0.000 0.203 67 D C 1.891 178.165 176.300 -0.044 0.000 0.988 67 D CA 1.353 55.330 54.000 -0.038 0.000 0.864 67 D CB 0.234 41.006 40.800 -0.046 0.000 0.928 67 D HN 0.308 nan 8.370 nan 0.000 0.469 68 A N -0.486 122.321 122.820 -0.022 0.000 2.178 68 A HA 0.421 4.741 4.320 -0.000 0.000 0.211 68 A C 2.176 179.757 177.584 -0.006 0.000 1.157 68 A CA 1.024 53.052 52.037 -0.016 0.000 0.780 68 A CB -0.158 18.862 19.000 0.033 0.000 0.828 68 A HN 0.246 nan 8.150 nan 0.000 0.476 69 A N 0.355 123.174 122.820 -0.002 0.000 1.874 69 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 69 A C 2.092 179.679 177.584 0.006 0.000 1.189 69 A CA 1.547 53.587 52.037 0.005 0.000 0.615 69 A CB -0.327 18.675 19.000 0.004 0.000 0.830 69 A HN 0.420 nan 8.150 nan 0.000 0.443 70 K N 0.059 120.459 120.400 -0.001 0.000 1.985 70 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 70 K C 1.972 178.583 176.600 0.018 0.000 1.047 70 K CA 1.650 57.940 56.287 0.006 0.000 0.932 70 K CB -0.225 32.272 32.500 -0.005 0.000 0.716 70 K HN 0.365 nan 8.250 nan 0.000 0.439 71 K N 0.266 120.666 120.400 0.001 0.000 2.293 71 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 71 K C 2.007 178.644 176.600 0.061 0.000 1.045 71 K CA 1.236 57.533 56.287 0.018 0.000 0.933 71 K CB -0.120 32.347 32.500 -0.056 0.000 0.736 71 K HN 0.177 nan 8.250 nan 0.000 0.463 72 A N 1.432 124.268 122.820 0.028 0.000 1.855 72 A HA -0.098 4.222 4.320 -0.000 0.000 0.213 72 A C 2.145 179.786 177.584 0.095 0.000 1.195 72 A CA 0.998 53.057 52.037 0.036 0.000 0.610 72 A CB -0.260 18.749 19.000 0.015 0.000 0.837 72 A HN 0.074 nan 8.150 nan 0.000 0.444 73 M N 0.159 119.798 119.600 0.066 0.000 2.144 73 M HA -0.178 4.302 4.480 -0.000 0.000 0.260 73 M C 2.398 178.745 176.300 0.078 0.000 1.067 73 M CA 1.712 57.049 55.300 0.061 0.000 1.095 73 M CB -1.617 31.004 32.600 0.036 0.000 1.365 73 M HN 0.480 nan 8.290 nan 0.000 0.406 74 A N -0.989 121.887 122.820 0.095 0.000 2.024 74 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 74 A C 1.721 179.359 177.584 0.090 0.000 1.164 74 A CA 1.317 53.402 52.037 0.081 0.000 0.643 74 A CB -0.881 18.173 19.000 0.090 0.000 0.806 74 A HN 0.503 nan 8.150 nan 0.000 0.451 75 Y N -0.772 119.525 120.300 -0.005 0.000 2.466 75 Y HA 0.348 4.898 4.550 -0.000 0.000 0.272 75 Y C 1.519 177.421 175.900 0.003 0.000 1.169 75 Y CA 0.142 58.242 58.100 -0.000 0.000 1.285 75 Y CB 0.124 38.587 38.460 0.004 0.000 1.078 75 Y HN 0.446 nan 8.280 nan 0.000 0.523 76 G N 0.833 109.709 108.800 0.127 0.000 2.414 76 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.256 76 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.256 76 G C -0.298 174.649 174.900 0.078 0.000 1.128 76 G CA -0.458 44.688 45.100 0.075 0.000 0.944 76 G HN -0.015 nan 8.290 nan 0.000 0.500 77 M N -0.228 119.418 119.600 0.076 0.000 2.300 77 M HA 0.437 4.917 4.480 -0.000 0.000 0.348 77 M C 1.083 177.407 176.300 0.039 0.000 1.151 77 M CA -0.106 55.228 55.300 0.057 0.000 1.046 77 M CB 1.474 34.106 32.600 0.052 0.000 1.647 77 M HN 0.500 nan 8.290 nan 0.000 0.451 78 Q N 0.853 120.672 119.800 0.032 0.000 2.599 78 Q HA 0.155 4.495 4.340 -0.000 0.000 0.229 78 Q C 0.187 176.199 176.000 0.019 0.000 0.800 78 Q CA 0.023 55.840 55.803 0.023 0.000 0.937 78 Q CB 0.776 29.527 28.738 0.021 0.000 1.285 78 Q HN 0.814 nan 8.270 nan 0.000 0.600 79 S N -0.023 115.689 115.700 0.020 0.000 2.621 79 S HA 0.785 5.255 4.470 -0.000 0.000 0.302 79 S C -0.414 174.196 174.600 0.017 0.000 1.093 79 S CA -0.611 57.598 58.200 0.015 0.000 1.017 79 S CB 2.192 65.400 63.200 0.013 0.000 1.077 79 S HN 0.006 nan 8.310 nan 0.000 0.517 80 V N 1.108 121.029 119.914 0.011 0.000 3.000 80 V HA 0.396 4.516 4.120 -0.000 0.000 0.300 80 V C -1.627 174.465 176.094 -0.005 0.000 1.251 80 V CA -0.855 61.451 62.300 0.010 0.000 0.972 80 V CB 2.324 34.155 31.823 0.014 0.000 1.065 80 V HN 0.981 nan 8.190 nan 0.000 0.431 81 D N 2.646 123.037 120.400 -0.014 0.000 2.396 81 D HA 0.410 5.050 4.640 -0.000 0.000 0.225 81 D C -0.246 176.008 176.300 -0.076 0.000 1.121 81 D CA 0.038 54.013 54.000 -0.042 0.000 0.853 81 D CB 2.044 42.815 40.800 -0.048 0.000 1.043 81 D HN 0.248 nan 8.370 nan 0.000 0.500 82 V N 4.014 123.885 119.914 -0.072 0.000 2.583 82 V HA 0.336 4.456 4.120 -0.000 0.000 0.287 82 V C 0.642 176.647 176.094 -0.149 0.000 1.051 82 V CA -0.282 61.964 62.300 -0.089 0.000 1.010 82 V CB 1.063 32.856 31.823 -0.050 0.000 0.988 82 V HN 0.334 nan 8.190 nan 0.000 0.478 83 I N 5.227 125.664 120.570 -0.221 0.000 2.512 83 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 83 I C -0.453 175.567 176.117 -0.160 0.000 1.069 83 I CA -0.848 60.289 61.300 -0.272 0.000 1.056 83 I CB 2.045 39.688 38.000 -0.595 0.000 1.229 83 I HN 0.468 nan 8.210 nan 0.000 0.429 84 V N 3.114 122.972 119.914 -0.093 0.000 2.630 84 V HA 0.725 4.845 4.120 -0.000 0.000 0.305 84 V C -0.320 175.751 176.094 -0.038 0.000 1.046 84 V CA -0.643 61.628 62.300 -0.048 0.000 0.934 84 V CB 1.850 33.645 31.823 -0.048 0.000 1.003 84 V HN 0.783 nan 8.190 nan 0.000 0.451 85 R N 1.831 122.307 120.500 -0.040 0.000 2.604 85 R HA 0.686 5.026 4.340 -0.000 0.000 0.281 85 R C 0.030 176.236 176.300 -0.158 0.000 1.020 85 R CA -0.099 55.962 56.100 -0.065 0.000 0.899 85 R CB 1.980 32.272 30.300 -0.013 0.000 1.205 85 R HN 1.767 nan 8.270 nan 0.000 0.450 86 G N 1.355 110.083 108.800 -0.120 0.000 2.757 86 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.686 86 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.686 86 G C -0.599 174.216 174.900 -0.143 0.000 1.452 86 G CA -0.760 44.263 45.100 -0.130 0.000 0.922 86 G HN 0.465 nan 8.290 nan 0.000 0.588 87 T N 1.002 115.479 114.554 -0.129 0.000 2.907 87 T HA 0.838 5.188 4.350 -0.000 0.000 0.284 87 T C 0.844 175.223 174.700 -0.536 0.000 1.004 87 T CA 0.787 62.773 62.100 -0.189 0.000 1.063 87 T CB 1.623 70.475 68.868 -0.027 0.000 0.992 87 T HN 2.079 nan 8.240 nan 0.000 0.483 88 G N 0.142 108.676 108.800 -0.444 0.000 2.368 88 G HA2 0.572 4.532 3.960 -0.000 0.000 0.293 88 G HA3 0.572 4.532 3.960 -0.000 0.000 0.293 88 G C -1.082 173.663 174.900 -0.258 0.000 1.467 88 G CA -0.443 44.323 45.100 -0.557 0.000 0.804 88 G HN 0.867 nan 8.290 nan 0.000 0.535 89 A N -0.647 122.056 122.820 -0.195 0.000 2.520 89 A HA 0.556 4.876 4.320 -0.000 0.000 0.235 89 A C 1.871 179.411 177.584 -0.074 0.000 1.065 89 A CA 1.515 53.498 52.037 -0.090 0.000 0.764 89 A CB -0.252 18.718 19.000 -0.051 0.000 1.002 89 A HN 2.831 nan 8.150 nan 0.000 0.502 90 G N 0.871 109.645 108.800 -0.043 0.000 2.256 90 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.279 90 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.279 90 G C 1.295 176.173 174.900 -0.036 0.000 0.998 90 G CA 1.225 46.308 45.100 -0.028 0.000 0.720 90 G HN 1.063 nan 8.290 nan 0.000 0.521 91 R N 0.272 120.738 120.500 -0.057 0.000 2.094 91 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 91 R C 2.161 178.441 176.300 -0.034 0.000 1.137 91 R CA 1.923 57.990 56.100 -0.055 0.000 0.943 91 R CB -0.318 29.935 30.300 -0.079 0.000 0.850 91 R HN 0.474 nan 8.270 nan 0.000 0.433 92 E N 0.497 120.679 120.200 -0.031 0.000 2.153 92 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 92 E C 2.065 178.658 176.600 -0.011 0.000 0.988 92 E CA 0.765 57.153 56.400 -0.020 0.000 0.811 92 E CB -0.124 29.566 29.700 -0.017 0.000 0.746 92 E HN 0.402 nan 8.360 nan 0.000 0.466 93 Q N 0.519 120.313 119.800 -0.009 0.000 1.985 93 Q HA -0.154 4.186 4.340 -0.000 0.000 0.207 93 Q C 2.245 178.243 176.000 -0.004 0.000 0.996 93 Q CA 1.694 57.497 55.803 -0.000 0.000 0.851 93 Q CB -0.708 28.032 28.738 0.003 0.000 0.921 93 Q HN 0.282 nan 8.270 nan 0.000 0.418 94 A N 1.164 123.979 122.820 -0.008 0.000 1.884 94 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 94 A C 2.218 179.801 177.584 -0.002 0.000 1.197 94 A CA 1.997 54.032 52.037 -0.004 0.000 0.637 94 A CB -1.047 17.955 19.000 0.003 0.000 0.827 94 A HN 0.415 nan 8.150 nan 0.000 0.450 95 I N -1.038 119.529 120.570 -0.006 0.000 2.151 95 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 95 I C 2.752 178.867 176.117 -0.005 0.000 1.080 95 I CA 1.988 63.284 61.300 -0.008 0.000 1.339 95 I CB -0.531 37.461 38.000 -0.014 0.000 1.039 95 I HN 0.295 nan 8.210 nan 0.000 0.409 96 R N 0.847 121.345 120.500 -0.003 0.000 2.096 96 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 96 R C 2.482 178.784 176.300 0.003 0.000 1.127 96 R CA 1.299 57.400 56.100 0.001 0.000 0.968 96 R CB -0.443 29.860 30.300 0.005 0.000 0.861 96 R HN 0.425 nan 8.270 nan 0.000 0.440 97 A N 1.626 124.447 122.820 0.001 0.000 1.824 97 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 97 A C 2.125 179.711 177.584 0.002 0.000 1.209 97 A CA 1.195 53.232 52.037 0.000 0.000 0.614 97 A CB -0.876 18.119 19.000 -0.008 0.000 0.852 97 A HN 0.183 nan 8.150 nan 0.000 0.447 98 L N -0.559 120.666 121.223 0.003 0.000 2.171 98 L HA -0.374 3.966 4.340 -0.000 0.000 0.216 98 L C 2.853 179.726 176.870 0.004 0.000 1.084 98 L CA 2.035 56.879 54.840 0.005 0.000 0.771 98 L CB -0.990 41.073 42.059 0.007 0.000 0.890 98 L HN 0.566 nan 8.230 nan 0.000 0.437 99 Q N -0.180 119.622 119.800 0.003 0.000 2.050 99 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 99 Q C 1.718 177.721 176.000 0.005 0.000 0.980 99 Q CA 1.583 57.388 55.803 0.003 0.000 0.840 99 Q CB -0.137 28.602 28.738 0.001 0.000 0.898 99 Q HN 0.571 nan 8.270 nan 0.000 0.424 100 A N 0.768 123.591 122.820 0.006 0.000 2.797 100 A HA 0.126 4.446 4.320 -0.000 0.000 0.287 100 A C 1.180 178.769 177.584 0.007 0.000 1.369 100 A CA 0.004 52.045 52.037 0.008 0.000 0.968 100 A CB -0.082 18.924 19.000 0.010 0.000 1.069 100 A HN 0.290 nan 8.150 nan 0.000 0.571 101 S N -2.219 113.485 115.700 0.007 0.000 2.540 101 S HA 0.405 4.875 4.470 -0.000 0.000 0.218 101 S C 1.384 175.989 174.600 0.008 0.000 0.977 101 S CA 0.823 59.027 58.200 0.006 0.000 0.918 101 S CB -0.042 63.162 63.200 0.006 0.000 0.806 101 S HN 1.780 nan 8.310 nan 0.000 0.496 102 G N 0.880 109.684 108.800 0.008 0.000 2.176 102 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.253 102 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.253 102 G C -0.114 174.792 174.900 0.010 0.000 0.979 102 G CA 0.316 45.421 45.100 0.009 0.000 0.641 102 G HN 0.565 nan 8.290 nan 0.000 0.530 103 L N 0.318 121.547 121.223 0.010 0.000 2.379 103 L HA 0.654 4.994 4.340 -0.000 0.000 0.269 103 L C 0.648 177.523 176.870 0.009 0.000 1.084 103 L CA -0.984 53.863 54.840 0.012 0.000 0.802 103 L CB 1.446 43.514 42.059 0.013 0.000 1.175 103 L HN 0.198 nan 8.230 nan 0.000 0.448 104 Q N 2.283 122.090 119.800 0.010 0.000 2.314 104 Q HA 0.200 4.540 4.340 -0.000 0.000 0.257 104 Q C -0.926 175.077 176.000 0.005 0.000 0.975 104 Q CA 0.022 55.830 55.803 0.007 0.000 0.933 104 Q CB 1.444 30.187 28.738 0.008 0.000 1.195 104 Q HN 0.373 nan 8.270 nan 0.000 0.426 105 V N 6.490 126.405 119.914 0.002 0.000 2.258 105 V HA 0.189 4.309 4.120 -0.000 0.000 0.258 105 V C 0.625 176.715 176.094 -0.006 0.000 1.121 105 V CA 0.000 62.298 62.300 -0.003 0.000 0.942 105 V CB 0.087 31.907 31.823 -0.004 0.000 1.170 105 V HN 0.938 nan 8.190 nan 0.000 0.487 106 K N 3.530 123.926 120.400 -0.006 0.000 2.001 106 K HA -0.057 4.263 4.320 -0.000 0.000 0.214 106 K C 0.542 177.134 176.600 -0.013 0.000 1.050 106 K CA 1.705 57.987 56.287 -0.008 0.000 0.934 106 K CB -0.050 32.446 32.500 -0.007 0.000 0.718 106 K HN 0.828 nan 8.250 nan 0.000 0.443 107 S N -0.199 115.488 115.700 -0.021 0.000 2.584 107 S HA 0.373 4.843 4.470 -0.000 0.000 0.280 107 S C -0.856 173.721 174.600 -0.038 0.000 1.162 107 S CA -1.205 56.979 58.200 -0.026 0.000 0.951 107 S CB 0.678 63.863 63.200 -0.025 0.000 1.108 107 S HN 0.057 nan 8.310 nan 0.000 0.464 108 I N 2.144 122.693 120.570 -0.035 0.000 2.581 108 I HA 0.685 4.855 4.170 -0.000 0.000 0.288 108 I C -0.178 175.910 176.117 -0.048 0.000 1.047 108 I CA -0.563 60.711 61.300 -0.044 0.000 1.374 108 I CB 1.170 39.150 38.000 -0.033 0.000 1.423 108 I HN 0.568 nan 8.210 nan 0.000 0.549 109 V N 4.335 124.211 119.914 -0.063 0.000 2.653 109 V HA 0.205 4.325 4.120 -0.000 0.000 0.298 109 V C -0.903 175.153 176.094 -0.064 0.000 1.097 109 V CA -0.795 61.469 62.300 -0.060 0.000 0.908 109 V CB 1.875 33.656 31.823 -0.070 0.000 1.024 109 V HN 0.802 nan 8.190 nan 0.000 0.435 110 D N 3.381 123.754 120.400 -0.044 0.000 2.308 110 D HA 0.258 4.898 4.640 -0.000 0.000 0.251 110 D C -0.520 175.762 176.300 -0.030 0.000 1.127 110 D CA 0.235 54.212 54.000 -0.039 0.000 0.876 110 D CB 1.937 42.721 40.800 -0.027 0.000 1.176 110 D HN 0.720 nan 8.370 nan 0.000 0.446 111 D N 2.369 122.753 120.400 -0.026 0.000 2.992 111 D HA 0.087 4.727 4.640 -0.000 0.000 0.372 111 D C -0.815 175.491 176.300 0.009 0.000 1.374 111 D CA -0.359 53.637 54.000 -0.007 0.000 0.769 111 D CB 0.222 41.015 40.800 -0.012 0.000 1.215 111 D HN 0.089 nan 8.370 nan 0.000 0.473 112 T N 2.309 116.865 114.554 0.004 0.000 2.940 112 T HA 0.234 4.584 4.350 -0.000 0.000 0.309 112 T C -2.189 172.529 174.700 0.029 0.000 1.056 112 T CA -0.624 61.480 62.100 0.008 0.000 1.137 112 T CB 1.095 69.965 68.868 0.003 0.000 0.976 112 T HN 0.223 nan 8.240 nan 0.000 0.547 113 P HA 0.309 nan 4.420 nan 0.000 0.280 113 P C -0.803 176.530 177.300 0.055 0.000 1.386 113 P CA -0.308 62.818 63.100 0.043 0.000 0.899 113 P CB 0.610 32.333 31.700 0.038 0.000 1.098 114 V N 6.609 126.569 119.914 0.076 0.000 2.435 114 V HA 0.565 4.685 4.120 -0.000 0.000 0.290 114 V C -2.204 173.978 176.094 0.147 0.000 1.030 114 V CA -2.129 60.231 62.300 0.101 0.000 0.881 114 V CB 1.550 33.431 31.823 0.097 0.000 0.983 114 V HN 0.471 nan 8.190 nan 0.000 0.445 115 P HA 0.482 nan 4.420 nan 0.000 0.293 115 P C -1.123 176.364 177.300 0.312 0.000 1.291 115 P CA -0.509 62.674 63.100 0.139 0.000 0.867 115 P CB 1.116 32.852 31.700 0.061 0.000 1.074 116 H N 1.137 120.213 119.070 0.010 0.000 3.001 116 H HA 0.185 4.741 4.556 -0.000 0.000 0.248 116 H C 0.047 175.380 175.328 0.008 0.000 1.663 116 H CA -0.442 55.612 56.048 0.009 0.000 1.258 116 H CB -1.588 28.178 29.762 0.007 0.000 1.547 116 H HN 0.372 nan 8.280 nan 0.000 0.557 117 N N 0.373 119.151 118.700 0.130 0.000 2.470 117 N HA -0.148 4.592 4.740 -0.000 0.000 0.292 117 N C 0.892 176.434 175.510 0.053 0.000 1.531 117 N CA 1.096 54.189 53.050 0.072 0.000 0.780 117 N CB -0.349 38.170 38.487 0.054 0.000 0.975 117 N HN 0.744 nan 8.380 nan 0.000 0.466 118 G N 0.338 109.159 108.800 0.036 0.000 2.641 118 G HA2 0.115 4.075 3.960 -0.000 0.000 0.211 118 G HA3 0.115 4.075 3.960 -0.000 0.000 0.211 118 G C 0.099 175.004 174.900 0.009 0.000 1.338 118 G CA 0.293 45.404 45.100 0.019 0.000 0.572 118 G HN 0.611 nan 8.290 nan 0.000 1.023 119 C N 1.694 120.997 119.300 0.005 0.000 2.350 119 C HA 0.709 5.169 4.460 -0.000 0.000 0.348 119 C C 0.757 175.745 174.990 -0.002 0.000 1.260 119 C CA -0.815 58.201 59.018 -0.004 0.000 1.966 119 C CB 0.772 28.503 27.740 -0.015 0.000 2.380 119 C HN 0.508 nan 8.230 nan 0.000 0.535 120 R N 4.175 124.672 120.500 -0.005 0.000 2.449 120 R HA 0.232 4.572 4.340 -0.000 0.000 0.296 120 R C -1.872 174.421 176.300 -0.012 0.000 1.047 120 R CA -0.287 55.813 56.100 -0.001 0.000 1.018 120 R CB 0.368 30.667 30.300 -0.002 0.000 0.962 120 R HN 0.575 nan 8.270 nan 0.000 0.428 121 P HA 0.147 nan 4.420 nan 0.000 0.278 121 P C -1.121 176.166 177.300 -0.022 0.000 1.258 121 P CA -0.516 62.572 63.100 -0.020 0.000 0.811 121 P CB 0.819 32.549 31.700 0.049 0.000 1.063 122 K N 0.750 121.094 120.400 -0.093 0.000 2.469 122 K HA -0.050 4.270 4.320 -0.000 0.000 0.274 122 K C 1.594 178.227 176.600 0.054 0.000 0.983 122 K CA -0.054 56.201 56.287 -0.052 0.000 0.974 122 K CB 0.412 32.832 32.500 -0.134 0.000 0.913 122 K HN 0.427 nan 8.250 nan 0.000 0.493 123 K N 3.079 123.508 120.400 0.049 0.000 2.071 123 K HA -0.343 3.977 4.320 -0.000 0.000 0.217 123 K C 1.840 178.509 176.600 0.116 0.000 1.054 123 K CA 2.222 58.548 56.287 0.064 0.000 0.937 123 K CB -0.067 32.459 32.500 0.042 0.000 0.719 123 K HN 0.526 nan 8.250 nan 0.000 0.454 124 K N -0.634 119.866 120.400 0.166 0.000 2.189 124 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 124 K C 0.706 177.468 176.600 0.271 0.000 1.046 124 K CA 1.654 58.078 56.287 0.227 0.000 0.928 124 K CB -0.110 32.589 32.500 0.332 0.000 0.720 124 K HN 0.204 nan 8.250 nan 0.000 0.458 125 F N 0.066 119.993 119.950 -0.039 0.000 2.684 125 F HA 0.282 4.809 4.527 -0.000 0.000 0.298 125 F C 1.512 177.294 175.800 -0.030 0.000 1.120 125 F CA -0.372 57.602 58.000 -0.044 0.000 1.332 125 F CB 0.439 39.414 39.000 -0.041 0.000 0.986 125 F HN -0.062 nan 8.300 nan 0.000 0.524 126 R N -0.556 120.022 120.500 0.129 0.000 2.164 126 R HA 0.105 4.445 4.340 -0.000 0.000 0.198 126 R C 1.843 178.161 176.300 0.029 0.000 1.028 126 R CA 0.047 56.190 56.100 0.070 0.000 1.083 126 R CB 0.079 30.413 30.300 0.057 0.000 1.026 126 R HN -0.150 nan 8.270 nan 0.000 0.514 127 K N 1.013 121.420 120.400 0.012 0.000 2.442 127 K HA -0.048 4.272 4.320 -0.000 0.000 0.199 127 K C 1.499 178.088 176.600 -0.019 0.000 1.044 127 K CA 1.057 57.340 56.287 -0.006 0.000 0.941 127 K CB 0.066 32.557 32.500 -0.015 0.000 0.759 127 K HN 0.191 nan 8.250 nan 0.000 0.472 128 A N 0.702 123.507 122.820 -0.024 0.000 1.938 128 A HA 0.076 4.396 4.320 -0.000 0.000 0.207 128 A C 0.712 178.291 177.584 -0.009 0.000 1.292 128 A CA 0.862 52.876 52.037 -0.039 0.000 0.700 128 A CB -0.473 18.470 19.000 -0.095 0.000 0.947 128 A HN 0.346 nan 8.150 nan 0.000 0.476 129 S N 0.000 115.712 115.700 0.020 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.223 58.200 0.038 0.000 1.107 129 S CB 0.000 63.219 63.200 0.032 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517