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 3mr8_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 0.000 176.706 176.600 0.176 0.000 0.988 11 K CA 0.000 56.403 56.287 0.193 0.000 0.838 11 K CB 0.000 32.562 32.500 0.103 0.000 1.064 12 R N 1.932 122.521 120.500 0.148 0.000 2.459 12 R HA 0.237 4.577 4.340 -0.000 0.000 0.281 12 R C -0.897 175.499 176.300 0.159 0.000 1.050 12 R CA -0.181 55.986 56.100 0.112 0.000 1.055 12 R CB 0.847 31.190 30.300 0.071 0.000 1.045 12 R HN -0.111 nan 8.270 nan 0.000 0.495 13 Q N 1.877 121.740 119.800 0.104 0.000 2.274 13 Q HA 0.332 4.672 4.340 -0.000 0.000 0.256 13 Q C -1.065 174.979 176.000 0.073 0.000 0.927 13 Q CA -0.403 55.463 55.803 0.105 0.000 0.939 13 Q CB 2.002 30.768 28.738 0.046 0.000 1.201 13 Q HN 0.453 nan 8.270 nan 0.000 0.426 14 V N -1.006 118.954 119.914 0.076 0.000 2.733 14 V HA 0.801 4.921 4.120 -0.000 0.000 0.306 14 V C 0.395 176.513 176.094 0.041 0.000 1.084 14 V CA -0.502 61.827 62.300 0.048 0.000 0.905 14 V CB 1.537 33.386 31.823 0.042 0.000 1.010 14 V HN 0.747 nan 8.190 nan 0.000 0.424 15 A N 2.833 125.670 122.820 0.028 0.000 1.898 15 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 15 A C 1.587 179.181 177.584 0.016 0.000 1.181 15 A CA 1.746 53.796 52.037 0.021 0.000 0.620 15 A CB -0.422 18.587 19.000 0.015 0.000 0.819 15 A HN 1.264 nan 8.150 nan 0.000 0.442 16 S N -0.543 115.166 115.700 0.014 0.000 2.510 16 S HA 0.496 4.966 4.470 -0.000 0.000 0.279 16 S C 0.278 174.882 174.600 0.007 0.000 1.284 16 S CA 0.104 58.308 58.200 0.007 0.000 1.059 16 S CB 0.339 63.542 63.200 0.006 0.000 0.901 16 S HN 0.799 nan 8.310 nan 0.000 0.491 17 G N 2.952 111.751 108.800 -0.003 0.000 2.949 17 G HA2 0.723 4.683 3.960 -0.000 0.000 0.285 17 G HA3 0.723 4.683 3.960 -0.000 0.000 0.285 17 G C -1.387 173.495 174.900 -0.030 0.000 1.395 17 G CA -0.902 44.194 45.100 -0.007 0.000 0.901 17 G HN 0.766 nan 8.290 nan 0.000 0.519 18 R N -1.030 119.445 120.500 -0.041 0.000 2.522 18 R HA 0.590 4.930 4.340 -0.000 0.000 0.273 18 R C -1.369 174.859 176.300 -0.120 0.000 1.133 18 R CA -0.496 55.539 56.100 -0.108 0.000 0.969 18 R CB 1.647 31.871 30.300 -0.127 0.000 1.235 18 R HN 0.924 nan 8.270 nan 0.000 0.433 19 A N 4.462 127.179 122.820 -0.172 0.000 2.273 19 A HA 0.495 4.815 4.320 -0.000 0.000 0.315 19 A C -1.515 175.960 177.584 -0.182 0.000 1.256 19 A CA -0.408 51.568 52.037 -0.102 0.000 0.851 19 A CB 0.360 19.331 19.000 -0.049 0.000 1.172 19 A HN 0.670 nan 8.150 nan 0.000 0.508 20 Y N 1.713 122.030 120.300 0.028 0.000 2.323 20 Y HA 0.548 5.098 4.550 -0.000 0.000 0.331 20 Y C -0.080 175.849 175.900 0.049 0.000 1.092 20 Y CA -0.153 57.967 58.100 0.034 0.000 1.150 20 Y CB 1.570 40.046 38.460 0.027 0.000 1.200 20 Y HN 0.519 nan 8.280 nan 0.000 0.472 21 I N 2.603 123.301 120.570 0.212 0.000 2.465 21 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 21 I C -0.926 175.296 176.117 0.176 0.000 1.014 21 I CA -0.659 60.731 61.300 0.150 0.000 1.093 21 I CB 1.593 39.636 38.000 0.073 0.000 1.267 21 I HN 0.526 nan 8.210 nan 0.000 0.431 22 H N 5.170 124.269 119.070 0.048 0.000 2.736 22 H HA 0.748 5.304 4.556 -0.000 0.000 0.271 22 H C -0.657 174.670 175.328 -0.002 0.000 1.184 22 H CA -0.548 55.513 56.048 0.020 0.000 1.378 22 H CB 1.000 30.767 29.762 0.008 0.000 1.428 22 H HN 0.693 nan 8.280 nan 0.000 0.500 23 A N 4.167 126.857 122.820 -0.216 0.000 2.343 23 A HA 0.429 4.749 4.320 -0.000 0.000 0.305 23 A C 0.322 177.712 177.584 -0.323 0.000 1.308 23 A CA -0.098 51.816 52.037 -0.205 0.000 0.949 23 A CB 0.154 19.048 19.000 -0.177 0.000 1.148 23 A HN 0.626 nan 8.150 nan 0.000 0.545 24 S N 1.213 116.786 115.700 -0.212 0.000 2.623 24 S HA 0.624 5.094 4.470 -0.000 0.000 0.287 24 S C 0.452 174.884 174.600 -0.279 0.000 1.123 24 S CA -0.181 57.921 58.200 -0.162 0.000 1.016 24 S CB 0.333 63.578 63.200 0.075 0.000 1.233 24 S HN 0.572 nan 8.310 nan 0.000 0.512 25 Y N 0.030 120.353 120.300 0.040 0.000 2.535 25 Y HA 0.364 4.914 4.550 -0.000 0.000 0.264 25 Y C 1.646 177.568 175.900 0.037 0.000 1.087 25 Y CA -0.140 57.981 58.100 0.036 0.000 1.285 25 Y CB -0.183 38.304 38.460 0.045 0.000 1.200 25 Y HN 0.457 nan 8.280 nan 0.000 0.514 26 N N -0.115 118.711 118.700 0.209 0.000 2.299 26 N HA 0.087 4.827 4.740 -0.000 0.000 0.187 26 N C -0.118 175.454 175.510 0.103 0.000 1.099 26 N CA 0.280 53.411 53.050 0.135 0.000 0.867 26 N CB 0.307 38.871 38.487 0.129 0.000 0.974 26 N HN 0.227 nan 8.380 nan 0.000 0.477 27 N N -1.760 116.996 118.700 0.094 0.000 3.465 27 N HA 0.263 5.003 4.740 -0.000 0.000 0.244 27 N C -2.094 173.454 175.510 0.063 0.000 1.454 27 N CA -0.339 52.762 53.050 0.084 0.000 0.865 27 N CB 0.627 39.176 38.487 0.103 0.000 1.439 27 N HN -0.166 nan 8.380 nan 0.000 0.480 28 T N 0.810 115.409 114.554 0.075 0.000 3.295 28 T HA 0.586 4.936 4.350 -0.000 0.000 0.331 28 T C -1.109 173.654 174.700 0.105 0.000 1.142 28 T CA -0.386 61.755 62.100 0.068 0.000 1.078 28 T CB 0.412 69.292 68.868 0.019 0.000 1.150 28 T HN 0.598 nan 8.240 nan 0.000 0.465 29 I N 1.436 122.091 120.570 0.141 0.000 2.750 29 I HA 0.965 5.135 4.170 -0.000 0.000 0.308 29 I C -0.608 175.602 176.117 0.156 0.000 1.016 29 I CA -1.240 60.154 61.300 0.156 0.000 1.098 29 I CB 1.893 39.972 38.000 0.132 0.000 1.279 29 I HN 0.464 nan 8.210 nan 0.000 0.454 30 V N 0.426 120.442 119.914 0.170 0.000 2.888 30 V HA 0.854 4.974 4.120 -0.000 0.000 0.309 30 V C -0.611 175.602 176.094 0.199 0.000 1.114 30 V CA -0.257 62.138 62.300 0.159 0.000 0.940 30 V CB 1.052 32.940 31.823 0.108 0.000 1.021 30 V HN 1.136 nan 8.190 nan 0.000 0.426 31 T N 4.780 119.453 114.554 0.199 0.000 2.971 31 T HA 0.698 5.048 4.350 -0.000 0.000 0.304 31 T C -0.903 173.907 174.700 0.183 0.000 1.038 31 T CA -0.485 61.745 62.100 0.217 0.000 1.007 31 T CB 1.180 70.166 68.868 0.198 0.000 1.055 31 T HN 0.727 nan 8.240 nan 0.000 0.451 32 I N 3.459 124.104 120.570 0.125 0.000 2.577 32 I HA 0.628 4.798 4.170 -0.000 0.000 0.300 32 I C 0.791 176.955 176.117 0.078 0.000 0.990 32 I CA -0.419 60.924 61.300 0.072 0.000 1.283 32 I CB 1.331 39.340 38.000 0.016 0.000 1.411 32 I HN 0.756 nan 8.210 nan 0.000 0.515 33 T N 2.771 117.364 114.554 0.066 0.000 2.885 33 T HA 0.312 4.662 4.350 -0.000 0.000 0.322 33 T C -1.142 173.583 174.700 0.042 0.000 1.387 33 T CA -0.746 61.397 62.100 0.071 0.000 1.041 33 T CB 1.287 70.251 68.868 0.161 0.000 1.287 33 T HN 0.704 nan 8.240 nan 0.000 0.491 34 D N 3.189 123.608 120.400 0.033 0.000 2.363 34 D HA 0.235 4.875 4.640 -0.000 0.000 0.240 34 D C -1.719 174.600 176.300 0.032 0.000 1.236 34 D CA -1.617 52.399 54.000 0.026 0.000 0.927 34 D CB -0.181 40.634 40.800 0.025 0.000 1.150 34 D HN 0.251 nan 8.370 nan 0.000 0.458 35 P HA -0.104 nan 4.420 nan 0.000 0.223 35 P C 0.360 177.679 177.300 0.031 0.000 1.144 35 P CA 1.087 64.199 63.100 0.020 0.000 0.783 35 P CB 0.170 31.878 31.700 0.014 0.000 0.771 36 D N -1.394 119.027 120.400 0.034 0.000 2.085 36 D HA 0.021 4.661 4.640 -0.000 0.000 0.199 36 D C 1.888 178.217 176.300 0.049 0.000 0.981 36 D CA 1.998 56.019 54.000 0.034 0.000 0.834 36 D CB -0.650 40.166 40.800 0.027 0.000 0.992 36 D HN 0.246 nan 8.370 nan 0.000 0.457 37 G N -0.701 108.135 108.800 0.061 0.000 3.578 37 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 37 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 37 G C -0.294 174.640 174.900 0.056 0.000 0.933 37 G CA -0.577 44.572 45.100 0.082 0.000 0.847 37 G HN 0.248 nan 8.290 nan 0.000 0.612 38 N N 2.668 121.390 118.700 0.037 0.000 2.470 38 N HA 0.430 5.170 4.740 -0.000 0.000 0.268 38 N C -2.664 172.861 175.510 0.025 0.000 1.136 38 N CA -1.281 51.780 53.050 0.019 0.000 0.961 38 N CB 1.425 39.919 38.487 0.012 0.000 1.067 38 N HN 0.099 nan 8.380 nan 0.000 0.468 39 P HA 0.012 nan 4.420 nan 0.000 0.270 39 P C 0.175 177.471 177.300 -0.006 0.000 1.227 39 P CA 0.030 63.149 63.100 0.032 0.000 0.788 39 P CB 0.859 32.579 31.700 0.035 0.000 0.926 40 I N -2.116 118.434 120.570 -0.033 0.000 4.399 40 I HA 0.187 4.356 4.170 -0.000 0.000 0.301 40 I C 0.357 176.344 176.117 -0.216 0.000 1.198 40 I CA 0.886 62.075 61.300 -0.186 0.000 1.315 40 I CB -0.016 37.830 38.000 -0.258 0.000 1.452 40 I HN 0.263 nan 8.210 nan 0.000 0.457 41 T N 2.624 117.131 114.554 -0.079 0.000 2.886 41 T HA 0.454 4.804 4.350 -0.000 0.000 0.330 41 T C -1.842 172.907 174.700 0.082 0.000 1.488 41 T CA -0.565 61.491 62.100 -0.073 0.000 1.054 41 T CB 2.557 71.323 68.868 -0.171 0.000 1.348 41 T HN 0.288 nan 8.240 nan 0.000 0.489 42 W N 0.235 121.513 121.300 -0.037 0.000 3.038 42 W HA 0.873 5.533 4.660 -0.000 0.000 0.347 42 W C -1.027 175.485 176.519 -0.011 0.000 1.219 42 W CA -1.062 56.273 57.345 -0.017 0.000 1.142 42 W CB 1.076 30.525 29.460 -0.018 0.000 1.484 42 W HN 0.823 nan 8.180 nan 0.000 0.586 43 S N 0.409 116.304 115.700 0.326 0.000 2.627 43 S HA 0.684 5.154 4.470 -0.000 0.000 0.268 43 S C -1.037 173.715 174.600 0.253 0.000 1.130 43 S CA 0.237 58.523 58.200 0.143 0.000 0.819 43 S CB 0.984 64.166 63.200 -0.030 0.000 1.100 43 S HN 1.294 nan 8.310 nan 0.000 0.465 44 S N 0.389 116.194 115.700 0.176 0.000 2.671 44 S HA 0.572 5.042 4.470 -0.000 0.000 0.270 44 S C 1.091 175.761 174.600 0.118 0.000 1.166 44 S CA -0.128 58.168 58.200 0.160 0.000 0.868 44 S CB 0.314 63.639 63.200 0.209 0.000 1.190 44 S HN 1.493 nan 8.310 nan 0.000 0.494 45 G N 0.611 109.489 108.800 0.130 0.000 2.446 45 G HA2 0.115 4.075 3.960 -0.000 0.000 0.217 45 G HA3 0.115 4.075 3.960 -0.000 0.000 0.217 45 G C 1.371 176.367 174.900 0.160 0.000 1.168 45 G CA 1.070 46.270 45.100 0.168 0.000 0.771 45 G HN 1.359 nan 8.290 nan 0.000 0.551 46 G N 0.183 109.071 108.800 0.145 0.000 2.422 46 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.218 46 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.218 46 G C 1.758 176.701 174.900 0.071 0.000 1.140 46 G CA 1.085 46.255 45.100 0.117 0.000 0.775 46 G HN 0.333 nan 8.290 nan 0.000 0.545 47 V N 1.679 121.644 119.914 0.085 0.000 2.287 47 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 47 V C 2.796 178.856 176.094 -0.057 0.000 1.053 47 V CA 1.308 63.617 62.300 0.014 0.000 1.027 47 V CB -0.363 31.452 31.823 -0.013 0.000 0.646 47 V HN 0.283 nan 8.190 nan 0.000 0.447 48 I N 0.313 120.842 120.570 -0.067 0.000 2.113 48 I HA 0.021 4.191 4.170 -0.000 0.000 0.238 48 I C 1.407 177.397 176.117 -0.213 0.000 1.070 48 I CA 2.010 63.224 61.300 -0.145 0.000 1.332 48 I CB -1.391 36.508 38.000 -0.169 0.000 1.044 48 I HN 0.542 nan 8.210 nan 0.000 0.402 49 G N -0.055 108.592 108.800 -0.255 0.000 2.525 49 G HA2 0.048 4.008 3.960 -0.000 0.000 0.234 49 G HA3 0.048 4.008 3.960 -0.000 0.000 0.234 49 G C -0.868 173.797 174.900 -0.392 0.000 3.352 49 G CA -0.670 44.271 45.100 -0.264 0.000 0.863 49 G HN 0.195 nan 8.290 nan 0.000 0.529 50 Y N -0.327 119.994 120.300 0.035 0.000 2.715 50 Y HA 0.736 5.286 4.550 0.000 0.000 0.331 50 Y C 0.096 176.022 175.900 0.043 0.000 1.197 50 Y CA -1.325 56.800 58.100 0.042 0.000 1.079 50 Y CB 2.145 40.633 38.460 0.047 0.000 1.298 50 Y HN 0.102 nan 8.280 nan 0.000 0.477 51 K N 0.412 120.966 120.400 0.257 0.000 2.507 51 K HA 0.475 4.795 4.320 -0.000 0.000 0.251 51 K C 0.123 176.781 176.600 0.096 0.000 0.943 51 K CA -0.083 56.288 56.287 0.140 0.000 0.794 51 K CB 2.139 34.706 32.500 0.112 0.000 1.188 51 K HN 0.866 nan 8.250 nan 0.000 0.428 52 G N 1.940 110.789 108.800 0.083 0.000 2.686 52 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.329 52 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.329 52 G C 1.186 176.117 174.900 0.053 0.000 1.187 52 G CA 1.175 46.313 45.100 0.064 0.000 0.965 52 G HN 0.722 nan 8.290 nan 0.000 0.549 53 S N 0.858 116.577 115.700 0.031 0.000 2.402 53 S HA -0.034 4.436 4.470 -0.000 0.000 0.229 53 S C 2.158 176.740 174.600 -0.029 0.000 1.021 53 S CA 1.698 59.905 58.200 0.013 0.000 0.974 53 S CB -0.233 62.970 63.200 0.005 0.000 0.800 53 S HN 0.704 nan 8.310 nan 0.000 0.484 54 R N 1.912 122.374 120.500 -0.063 0.000 2.127 54 R HA 0.062 4.402 4.340 -0.000 0.000 0.238 54 R C 2.109 178.291 176.300 -0.197 0.000 1.134 54 R CA 1.140 57.098 56.100 -0.237 0.000 0.975 54 R CB -0.565 29.567 30.300 -0.280 0.000 0.865 54 R HN 0.548 nan 8.270 nan 0.000 0.447 55 K N -0.023 120.385 120.400 0.012 0.000 2.097 55 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 55 K C 2.090 178.720 176.600 0.049 0.000 1.050 55 K CA 1.278 57.620 56.287 0.093 0.000 0.938 55 K CB -0.241 32.332 32.500 0.123 0.000 0.718 55 K HN 0.279 nan 8.250 nan 0.000 0.442 56 G N 1.223 110.040 108.800 0.029 0.000 2.559 56 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 56 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 56 G C 0.406 175.307 174.900 0.001 0.000 1.126 56 G CA 0.284 45.398 45.100 0.022 0.000 0.778 56 G HN 0.179 nan 8.290 nan 0.000 0.543 57 T N 2.713 117.255 114.554 -0.019 0.000 2.908 57 T HA 0.173 4.523 4.350 -0.000 0.000 0.301 57 T C -0.868 173.846 174.700 0.025 0.000 1.019 57 T CA -0.584 61.509 62.100 -0.012 0.000 1.152 57 T CB 1.836 70.670 68.868 -0.057 0.000 0.966 57 T HN 0.060 nan 8.240 nan 0.000 0.540 58 P HA -0.136 nan 4.420 nan 0.000 0.221 58 P C 1.205 178.557 177.300 0.086 0.000 1.150 58 P CA 0.962 64.090 63.100 0.046 0.000 0.800 58 P CB 0.011 31.737 31.700 0.043 0.000 0.787 59 Y N 1.578 121.881 120.300 0.006 0.000 2.242 59 Y HA -0.016 4.534 4.550 -0.000 0.000 0.291 59 Y C 2.498 178.443 175.900 0.075 0.000 1.137 59 Y CA 1.474 59.593 58.100 0.031 0.000 1.181 59 Y CB -1.091 37.383 38.460 0.024 0.000 0.989 59 Y HN -0.068 nan 8.280 nan 0.000 0.527 60 A N 0.853 123.640 122.820 -0.054 0.000 1.902 60 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 60 A C 2.450 180.000 177.584 -0.056 0.000 1.181 60 A CA 1.959 53.982 52.037 -0.023 0.000 0.623 60 A CB -1.525 17.571 19.000 0.160 0.000 0.818 60 A HN 0.625 nan 8.150 nan 0.000 0.443 61 A N -0.621 122.188 122.820 -0.020 0.000 1.972 61 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 61 A C 2.202 179.762 177.584 -0.040 0.000 1.169 61 A CA 1.826 53.857 52.037 -0.010 0.000 0.635 61 A CB -0.585 18.418 19.000 0.005 0.000 0.810 61 A HN 0.722 nan 8.150 nan 0.000 0.446 62 Q N -0.182 119.574 119.800 -0.073 0.000 2.030 62 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 62 Q C 2.001 177.927 176.000 -0.124 0.000 0.986 62 Q CA 1.766 57.523 55.803 -0.077 0.000 0.843 62 Q CB -0.272 28.438 28.738 -0.047 0.000 0.904 62 Q HN 0.660 nan 8.270 nan 0.000 0.420 63 L N 0.357 121.435 121.223 -0.243 0.000 2.017 63 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 63 L C 2.700 179.506 176.870 -0.107 0.000 1.073 63 L CA 1.036 55.754 54.840 -0.204 0.000 0.745 63 L CB -0.687 41.196 42.059 -0.295 0.000 0.894 63 L HN 0.337 nan 8.230 nan 0.000 0.432 64 A N 0.061 122.835 122.820 -0.077 0.000 1.933 64 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 64 A C 2.530 180.102 177.584 -0.019 0.000 1.175 64 A CA 1.751 53.769 52.037 -0.032 0.000 0.628 64 A CB -0.678 18.330 19.000 0.013 0.000 0.814 64 A HN 0.415 nan 8.150 nan 0.000 0.444 65 A N -0.193 122.616 122.820 -0.018 0.000 1.902 65 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 65 A C 2.155 179.730 177.584 -0.014 0.000 1.181 65 A CA 1.534 53.567 52.037 -0.006 0.000 0.623 65 A CB -0.577 18.420 19.000 -0.005 0.000 0.818 65 A HN 0.487 nan 8.150 nan 0.000 0.443 66 L N -0.712 120.494 121.223 -0.028 0.000 2.109 66 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 66 L C 2.418 179.270 176.870 -0.031 0.000 1.086 66 L CA 1.466 56.291 54.840 -0.025 0.000 0.760 66 L CB -0.568 41.473 42.059 -0.029 0.000 0.910 66 L HN 0.417 nan 8.230 nan 0.000 0.437 67 D N 0.618 120.991 120.400 -0.045 0.000 2.117 67 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 67 D C 2.127 178.393 176.300 -0.057 0.000 0.982 67 D CA 1.365 55.331 54.000 -0.057 0.000 0.828 67 D CB 0.354 41.107 40.800 -0.079 0.000 0.967 67 D HN 0.243 nan 8.370 nan 0.000 0.464 68 A N 0.669 123.463 122.820 -0.044 0.000 1.972 68 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 68 A C 2.317 179.890 177.584 -0.018 0.000 1.169 68 A CA 2.000 54.017 52.037 -0.033 0.000 0.635 68 A CB -0.511 18.493 19.000 0.006 0.000 0.810 68 A HN 0.315 nan 8.150 nan 0.000 0.446 69 A N -0.365 122.448 122.820 -0.012 0.000 1.975 69 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 69 A C 1.997 179.582 177.584 0.001 0.000 1.170 69 A CA 1.880 53.915 52.037 -0.002 0.000 0.656 69 A CB -0.309 18.690 19.000 -0.002 0.000 0.821 69 A HN 0.431 nan 8.150 nan 0.000 0.449 70 K N 0.721 121.116 120.400 -0.009 0.000 2.020 70 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 70 K C 1.765 178.371 176.600 0.009 0.000 1.050 70 K CA 2.208 58.490 56.287 -0.007 0.000 0.929 70 K CB -0.239 32.248 32.500 -0.022 0.000 0.714 70 K HN 0.460 nan 8.250 nan 0.000 0.443 71 K N -0.564 119.839 120.400 0.005 0.000 2.228 71 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 71 K C 2.068 178.738 176.600 0.117 0.000 1.051 71 K CA 0.759 57.075 56.287 0.048 0.000 0.960 71 K CB 0.007 32.507 32.500 -0.001 0.000 0.743 71 K HN 0.212 nan 8.250 nan 0.000 0.458 72 A N 1.554 124.408 122.820 0.056 0.000 1.873 72 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 72 A C 2.107 179.758 177.584 0.110 0.000 1.186 72 A CA 1.297 53.372 52.037 0.063 0.000 0.616 72 A CB -0.430 18.581 19.000 0.018 0.000 0.823 72 A HN 0.155 nan 8.150 nan 0.000 0.442 73 M N -0.376 119.266 119.600 0.070 0.000 2.358 73 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 73 M C 2.346 178.684 176.300 0.063 0.000 1.064 73 M CA 0.949 56.282 55.300 0.056 0.000 1.093 73 M CB -0.346 32.272 32.600 0.029 0.000 1.401 73 M HN 0.520 nan 8.290 nan 0.000 0.440 74 A N -0.396 122.475 122.820 0.085 0.000 1.902 74 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 74 A C 1.309 178.889 177.584 -0.006 0.000 1.181 74 A CA 1.302 53.358 52.037 0.032 0.000 0.623 74 A CB -0.893 18.128 19.000 0.036 0.000 0.818 74 A HN 0.506 nan 8.150 nan 0.000 0.443 75 Y N 0.453 120.747 120.300 -0.009 0.000 2.473 75 Y HA 0.333 4.883 4.550 -0.000 0.000 0.329 75 Y C 1.593 177.492 175.900 -0.002 0.000 1.207 75 Y CA -0.007 58.091 58.100 -0.004 0.000 1.266 75 Y CB -0.806 37.655 38.460 0.000 0.000 1.091 75 Y HN 0.441 nan 8.280 nan 0.000 0.501 76 G N 0.883 109.738 108.800 0.091 0.000 2.333 76 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.296 76 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.296 76 G C -0.067 174.870 174.900 0.063 0.000 1.059 76 G CA 0.051 45.184 45.100 0.055 0.000 1.050 76 G HN 0.260 nan 8.290 nan 0.000 0.508 77 M N -0.490 119.150 119.600 0.066 0.000 2.314 77 M HA 0.639 5.119 4.480 -0.000 0.000 0.342 77 M C 0.891 177.208 176.300 0.027 0.000 1.171 77 M CA 0.140 55.468 55.300 0.047 0.000 1.098 77 M CB 1.179 33.807 32.600 0.046 0.000 1.559 77 M HN 0.419 nan 8.290 nan 0.000 0.459 78 Q N 0.471 120.282 119.800 0.018 0.000 1.678 78 Q HA 0.239 4.579 4.340 -0.000 0.000 0.146 78 Q C -0.399 175.603 176.000 0.004 0.000 0.446 78 Q CA 0.027 55.836 55.803 0.010 0.000 0.743 78 Q CB 0.318 29.062 28.738 0.010 0.000 0.832 78 Q HN 0.759 nan 8.270 nan 0.000 0.227 79 S N 2.554 118.255 115.700 0.001 0.000 3.530 79 S HA 0.358 4.828 4.470 -0.000 0.000 0.279 79 S C 0.285 174.879 174.600 -0.011 0.000 1.280 79 S CA -0.729 57.468 58.200 -0.005 0.000 0.946 79 S CB -0.798 62.399 63.200 -0.004 0.000 1.501 79 S HN 0.273 nan 8.310 nan 0.000 0.498 80 V N -0.304 119.600 119.914 -0.016 0.000 2.732 80 V HA 0.499 4.619 4.120 -0.000 0.000 0.297 80 V C -0.462 175.605 176.094 -0.045 0.000 1.060 80 V CA -0.859 61.424 62.300 -0.029 0.000 1.038 80 V CB 0.647 32.453 31.823 -0.027 0.000 1.003 80 V HN 0.524 nan 8.190 nan 0.000 0.481 81 D N 3.317 123.676 120.400 -0.069 0.000 2.443 81 D HA 0.434 5.074 4.640 -0.000 0.000 0.221 81 D C -0.108 176.108 176.300 -0.140 0.000 1.097 81 D CA -0.121 53.825 54.000 -0.090 0.000 0.865 81 D CB 1.432 42.178 40.800 -0.090 0.000 1.034 81 D HN 0.489 nan 8.370 nan 0.000 0.511 82 V N 3.295 123.144 119.914 -0.108 0.000 2.614 82 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 82 V C 0.634 176.643 176.094 -0.141 0.000 1.049 82 V CA -0.146 62.083 62.300 -0.118 0.000 1.038 82 V CB 0.677 32.462 31.823 -0.063 0.000 0.980 82 V HN 0.408 nan 8.190 nan 0.000 0.481 83 I N 5.544 126.002 120.570 -0.186 0.000 2.529 83 I HA 0.337 4.507 4.170 -0.000 0.000 0.284 83 I C -0.307 175.805 176.117 -0.008 0.000 1.088 83 I CA -0.643 60.579 61.300 -0.129 0.000 1.062 83 I CB 1.982 39.840 38.000 -0.236 0.000 1.218 83 I HN 0.500 nan 8.210 nan 0.000 0.442 84 V N 3.505 123.433 119.914 0.024 0.000 2.997 84 V HA 0.721 4.841 4.120 -0.000 0.000 0.311 84 V C -0.136 176.001 176.094 0.072 0.000 1.066 84 V CA -0.505 61.826 62.300 0.051 0.000 1.039 84 V CB 1.772 33.603 31.823 0.014 0.000 1.081 84 V HN 0.794 nan 8.190 nan 0.000 0.467 85 R N 0.481 121.015 120.500 0.056 0.000 2.643 85 R HA 0.639 4.979 4.340 -0.000 0.000 0.269 85 R C -0.152 176.088 176.300 -0.100 0.000 1.037 85 R CA -0.224 55.894 56.100 0.031 0.000 0.894 85 R CB 1.968 32.346 30.300 0.129 0.000 1.238 85 R HN 1.836 nan 8.270 nan 0.000 0.459 86 G N 1.017 109.750 108.800 -0.112 0.000 2.778 86 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 86 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 86 G C -0.611 174.197 174.900 -0.154 0.000 1.309 86 G CA -0.644 44.349 45.100 -0.178 0.000 0.904 86 G HN 0.445 nan 8.290 nan 0.000 0.593 87 T N 2.724 117.208 114.554 -0.116 0.000 2.997 87 T HA 0.611 4.961 4.350 -0.000 0.000 0.311 87 T C 0.942 175.459 174.700 -0.305 0.000 1.079 87 T CA 0.527 62.554 62.100 -0.121 0.000 0.982 87 T CB 1.017 69.876 68.868 -0.015 0.000 1.032 87 T HN 1.322 nan 8.240 nan 0.000 0.581 88 G N 0.851 109.453 108.800 -0.330 0.000 2.537 88 G HA2 0.598 4.558 3.960 -0.000 0.000 0.308 88 G HA3 0.598 4.558 3.960 -0.000 0.000 0.308 88 G C 0.025 174.776 174.900 -0.248 0.000 1.237 88 G CA -1.088 43.731 45.100 -0.469 0.000 0.968 88 G HN 0.643 nan 8.290 nan 0.000 0.481 89 A N -0.105 122.589 122.820 -0.211 0.000 2.958 89 A HA 0.541 4.861 4.320 -0.000 0.000 0.247 89 A C 1.268 178.817 177.584 -0.059 0.000 1.679 89 A CA 0.617 52.601 52.037 -0.090 0.000 1.345 89 A CB -0.887 18.088 19.000 -0.042 0.000 1.013 89 A HN 1.756 nan 8.150 nan 0.000 0.641 90 G N -0.785 107.976 108.800 -0.064 0.000 3.988 90 G HA2 0.045 4.005 3.960 -0.000 0.000 0.195 90 G HA3 0.045 4.005 3.960 -0.000 0.000 0.195 90 G C 1.018 175.900 174.900 -0.031 0.000 1.060 90 G CA 0.380 45.460 45.100 -0.034 0.000 0.847 90 G HN 0.474 nan 8.290 nan 0.000 0.515 91 R N 1.386 121.858 120.500 -0.047 0.000 2.113 91 R HA -0.175 4.165 4.340 -0.000 0.000 0.231 91 R C 2.372 178.662 176.300 -0.017 0.000 1.129 91 R CA 2.791 58.869 56.100 -0.036 0.000 0.915 91 R CB -0.167 30.107 30.300 -0.043 0.000 0.837 91 R HN 0.287 nan 8.270 nan 0.000 0.430 92 E N 0.470 120.662 120.200 -0.013 0.000 2.153 92 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 92 E C 2.002 178.603 176.600 0.002 0.000 0.988 92 E CA 1.083 57.481 56.400 -0.004 0.000 0.811 92 E CB -0.469 29.230 29.700 -0.002 0.000 0.746 92 E HN 0.374 nan 8.360 nan 0.000 0.466 93 Q N 0.222 120.025 119.800 0.005 0.000 2.119 93 Q HA 0.071 4.411 4.340 -0.000 0.000 0.201 93 Q C 2.204 178.209 176.000 0.009 0.000 0.972 93 Q CA 1.679 57.490 55.803 0.014 0.000 0.847 93 Q CB -0.413 28.340 28.738 0.024 0.000 0.903 93 Q HN 0.452 nan 8.270 nan 0.000 0.433 94 A N 0.486 123.308 122.820 0.004 0.000 1.930 94 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 94 A C 2.121 179.708 177.584 0.004 0.000 1.175 94 A CA 1.000 53.039 52.037 0.005 0.000 0.627 94 A CB -0.535 18.471 19.000 0.010 0.000 0.815 94 A HN 0.332 nan 8.150 nan 0.000 0.443 95 I N -1.054 119.517 120.570 0.001 0.000 2.163 95 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 95 I C 2.656 178.774 176.117 0.001 0.000 1.081 95 I CA 0.930 62.229 61.300 -0.001 0.000 1.353 95 I CB -0.417 37.581 38.000 -0.003 0.000 1.054 95 I HN 0.180 nan 8.210 nan 0.000 0.407 96 R N 1.294 121.797 120.500 0.005 0.000 2.091 96 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 96 R C 2.362 178.668 176.300 0.009 0.000 1.136 96 R CA 1.665 57.770 56.100 0.008 0.000 0.959 96 R CB -1.135 29.173 30.300 0.014 0.000 0.856 96 R HN 0.406 nan 8.270 nan 0.000 0.437 97 A N 1.211 124.037 122.820 0.010 0.000 1.978 97 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 97 A C 2.388 179.974 177.584 0.004 0.000 1.170 97 A CA 1.122 53.164 52.037 0.008 0.000 0.636 97 A CB -0.517 18.484 19.000 0.001 0.000 0.810 97 A HN 0.204 nan 8.150 nan 0.000 0.448 98 L N -0.762 120.462 121.223 0.002 0.000 2.156 98 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 98 L C 2.800 179.670 176.870 -0.000 0.000 1.095 98 L CA 0.873 55.712 54.840 -0.001 0.000 0.770 98 L CB -0.487 41.570 42.059 -0.004 0.000 0.914 98 L HN 0.379 nan 8.230 nan 0.000 0.439 99 Q N 0.126 119.926 119.800 0.001 0.000 2.046 99 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 99 Q C 2.419 178.422 176.000 0.004 0.000 0.975 99 Q CA 1.818 57.622 55.803 0.002 0.000 0.836 99 Q CB -0.487 28.253 28.738 0.002 0.000 0.896 99 Q HN 0.512 nan 8.270 nan 0.000 0.428 100 A N 1.350 124.174 122.820 0.006 0.000 2.067 100 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 100 A C 2.344 179.932 177.584 0.007 0.000 1.156 100 A CA 1.464 53.506 52.037 0.008 0.000 0.683 100 A CB -0.444 18.564 19.000 0.013 0.000 0.808 100 A HN 0.456 nan 8.150 nan 0.000 0.455 101 S N -1.087 114.615 115.700 0.005 0.000 2.419 101 S HA 0.248 4.718 4.470 -0.000 0.000 0.233 101 S C 1.382 175.984 174.600 0.003 0.000 1.016 101 S CA 1.257 59.459 58.200 0.003 0.000 0.974 101 S CB -0.641 62.559 63.200 0.000 0.000 0.786 101 S HN 1.995 nan 8.310 nan 0.000 0.492 102 G N 0.809 109.611 108.800 0.003 0.000 2.427 102 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.193 102 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.193 102 G C -0.620 174.282 174.900 0.003 0.000 1.086 102 G CA -0.173 44.928 45.100 0.003 0.000 0.818 102 G HN 0.391 nan 8.290 nan 0.000 0.490 103 L N 0.178 121.402 121.223 0.001 0.000 2.409 103 L HA 0.458 4.798 4.340 -0.000 0.000 0.272 103 L C 0.557 177.425 176.870 -0.003 0.000 0.980 103 L CA -0.858 53.982 54.840 0.000 0.000 0.826 103 L CB 1.773 43.832 42.059 -0.000 0.000 1.268 103 L HN 0.463 nan 8.230 nan 0.000 0.407 104 Q N 2.713 122.512 119.800 -0.003 0.000 2.337 104 Q HA 0.173 4.513 4.340 -0.000 0.000 0.255 104 Q C -0.032 175.962 176.000 -0.009 0.000 1.205 104 Q CA -0.323 55.477 55.803 -0.005 0.000 0.902 104 Q CB 0.467 29.203 28.738 -0.003 0.000 1.433 104 Q HN 0.522 nan 8.270 nan 0.000 0.471 105 V N 2.468 122.375 119.914 -0.011 0.000 2.393 105 V HA -0.029 4.091 4.120 -0.000 0.000 0.257 105 V C 1.248 177.331 176.094 -0.018 0.000 1.040 105 V CA 0.146 62.436 62.300 -0.017 0.000 1.097 105 V CB 0.490 32.303 31.823 -0.017 0.000 1.101 105 V HN 0.806 nan 8.190 nan 0.000 0.479 106 K N 3.858 124.246 120.400 -0.021 0.000 2.113 106 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 106 K C 0.713 177.301 176.600 -0.020 0.000 1.047 106 K CA 1.651 57.927 56.287 -0.019 0.000 0.928 106 K CB 0.072 32.559 32.500 -0.021 0.000 0.716 106 K HN 1.103 nan 8.250 nan 0.000 0.446 107 S N -1.426 114.258 115.700 -0.026 0.000 2.622 107 S HA 0.376 4.846 4.470 -0.000 0.000 0.275 107 S C -0.963 173.617 174.600 -0.033 0.000 1.112 107 S CA -1.195 56.990 58.200 -0.025 0.000 0.837 107 S CB 0.736 63.922 63.200 -0.024 0.000 1.082 107 S HN 0.112 nan 8.310 nan 0.000 0.456 108 I N 1.822 122.376 120.570 -0.027 0.000 2.382 108 I HA 0.585 4.755 4.170 -0.000 0.000 0.286 108 I C -0.824 175.279 176.117 -0.024 0.000 1.002 108 I CA -0.949 60.334 61.300 -0.029 0.000 1.135 108 I CB 1.701 39.689 38.000 -0.020 0.000 1.288 108 I HN 0.515 nan 8.210 nan 0.000 0.448 109 V N 3.880 123.775 119.914 -0.031 0.000 2.881 109 V HA 0.480 4.600 4.120 -0.000 0.000 0.316 109 V C -0.735 175.356 176.094 -0.005 0.000 1.070 109 V CA -0.568 61.721 62.300 -0.017 0.000 0.976 109 V CB 2.424 34.234 31.823 -0.022 0.000 1.038 109 V HN 0.659 nan 8.190 nan 0.000 0.446 110 D N 1.177 121.582 120.400 0.009 0.000 2.593 110 D HA 0.416 5.056 4.640 -0.000 0.000 0.251 110 D C -0.908 175.412 176.300 0.032 0.000 1.140 110 D CA -0.244 53.767 54.000 0.019 0.000 0.855 110 D CB 1.866 42.674 40.800 0.012 0.000 1.267 110 D HN 0.561 nan 8.370 nan 0.000 0.532 111 D N 2.682 123.112 120.400 0.049 0.000 2.895 111 D HA 0.120 4.760 4.640 -0.000 0.000 0.350 111 D C -0.653 175.676 176.300 0.050 0.000 1.389 111 D CA -0.262 53.772 54.000 0.057 0.000 0.812 111 D CB 0.218 41.069 40.800 0.085 0.000 1.164 111 D HN 0.215 nan 8.370 nan 0.000 0.455 112 T N 3.417 117.990 114.554 0.032 0.000 2.831 112 T HA 0.111 4.461 4.350 -0.000 0.000 0.291 112 T C -2.182 172.526 174.700 0.014 0.000 0.981 112 T CA -0.550 61.561 62.100 0.018 0.000 1.174 112 T CB 0.803 69.674 68.868 0.005 0.000 0.929 112 T HN 0.223 nan 8.240 nan 0.000 0.532 113 P HA 0.193 nan 4.420 nan 0.000 0.266 113 P C -0.782 176.504 177.300 -0.025 0.000 1.215 113 P CA -0.124 62.971 63.100 -0.009 0.000 0.763 113 P CB 0.588 32.284 31.700 -0.006 0.000 0.806 114 V N 6.133 126.020 119.914 -0.046 0.000 2.488 114 V HA 0.395 4.515 4.120 -0.000 0.000 0.293 114 V C -2.397 173.612 176.094 -0.141 0.000 1.027 114 V CA -1.954 60.315 62.300 -0.052 0.000 0.862 114 V CB 1.736 33.557 31.823 -0.003 0.000 1.008 114 V HN 0.475 nan 8.190 nan 0.000 0.428 115 P HA 0.421 nan 4.420 nan 0.000 0.278 115 P C -0.446 176.751 177.300 -0.171 0.000 1.238 115 P CA -0.191 62.769 63.100 -0.233 0.000 0.794 115 P CB 0.591 32.219 31.700 -0.120 0.000 0.955 116 H N 1.603 120.675 119.070 0.002 0.000 2.989 116 H HA 0.099 4.655 4.556 -0.000 0.000 0.284 116 H C 0.539 175.868 175.328 0.003 0.000 1.440 116 H CA -0.084 55.966 56.048 0.003 0.000 1.209 116 H CB -1.432 28.331 29.762 0.003 0.000 1.453 116 H HN 0.661 nan 8.280 nan 0.000 0.550 117 N N 0.064 118.802 118.700 0.064 0.000 2.522 117 N HA -0.163 4.577 4.740 -0.000 0.000 0.281 117 N C 0.354 175.882 175.510 0.030 0.000 1.267 117 N CA 0.277 53.350 53.050 0.040 0.000 0.675 117 N CB -0.634 37.882 38.487 0.047 0.000 0.890 117 N HN 0.649 nan 8.380 nan 0.000 0.542 118 G N 1.552 110.355 108.800 0.005 0.000 2.604 118 G HA2 0.129 4.089 3.960 -0.000 0.000 0.202 118 G HA3 0.129 4.089 3.960 -0.000 0.000 0.202 118 G C 0.085 174.980 174.900 -0.008 0.000 1.212 118 G CA 0.411 45.511 45.100 0.001 0.000 0.627 118 G HN 0.594 nan 8.290 nan 0.000 0.850 119 C N 2.210 121.498 119.300 -0.021 0.000 2.536 119 C HA 0.675 5.135 4.460 -0.000 0.000 0.396 119 C C 0.821 175.799 174.990 -0.021 0.000 1.279 119 C CA -0.740 58.264 59.018 -0.024 0.000 2.148 119 C CB 0.146 27.863 27.740 -0.037 0.000 2.584 119 C HN 0.414 nan 8.230 nan 0.000 0.579 120 R N 4.897 125.388 120.500 -0.015 0.000 2.210 120 R HA 0.340 4.680 4.340 -0.000 0.000 0.338 120 R C -1.831 174.461 176.300 -0.014 0.000 1.062 120 R CA -0.749 55.346 56.100 -0.008 0.000 0.902 120 R CB 0.413 30.713 30.300 -0.001 0.000 1.050 120 R HN 0.649 nan 8.270 nan 0.000 0.461 121 P HA 0.042 nan 4.420 nan 0.000 0.280 121 P C -0.607 176.701 177.300 0.014 0.000 1.278 121 P CA -0.368 62.714 63.100 -0.029 0.000 0.787 121 P CB 0.527 32.214 31.700 -0.022 0.000 1.163 122 K N 0.385 120.807 120.400 0.037 0.000 2.286 122 K HA -0.010 4.310 4.320 -0.000 0.000 0.256 122 K C 1.336 178.000 176.600 0.107 0.000 0.999 122 K CA -0.283 56.057 56.287 0.089 0.000 0.908 122 K CB 0.255 32.851 32.500 0.159 0.000 0.981 122 K HN 0.320 nan 8.250 nan 0.000 0.500 123 K N 2.109 122.553 120.400 0.073 0.000 2.209 123 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 123 K C 1.590 178.219 176.600 0.047 0.000 1.048 123 K CA 1.555 57.872 56.287 0.049 0.000 0.940 123 K CB 0.135 32.651 32.500 0.028 0.000 0.729 123 K HN 0.402 nan 8.250 nan 0.000 0.451 124 K N 0.039 120.480 120.400 0.068 0.000 2.007 124 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 124 K C 1.872 178.434 176.600 -0.062 0.000 1.047 124 K CA 1.045 57.323 56.287 -0.015 0.000 0.937 124 K CB -0.236 32.238 32.500 -0.044 0.000 0.718 124 K HN 0.050 nan 8.250 nan 0.000 0.438 125 F N 1.514 121.436 119.950 -0.045 0.000 2.722 125 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 125 F C 1.148 176.929 175.800 -0.032 0.000 1.175 125 F CA 0.358 58.328 58.000 -0.049 0.000 1.462 125 F CB -0.150 38.822 39.000 -0.047 0.000 1.111 125 F HN -0.128 nan 8.300 nan 0.000 0.592 126 R N 1.589 122.158 120.500 0.115 0.000 2.459 126 R HA 0.010 4.350 4.340 -0.000 0.000 0.301 126 R C 0.887 177.205 176.300 0.031 0.000 1.286 126 R CA 0.173 56.313 56.100 0.067 0.000 1.046 126 R CB 0.042 30.370 30.300 0.047 0.000 1.071 126 R HN 0.053 nan 8.270 nan 0.000 0.512 127 K N 1.605 122.025 120.400 0.034 0.000 2.424 127 K HA 0.149 4.469 4.320 -0.000 0.000 0.198 127 K C 0.302 176.913 176.600 0.019 0.000 1.190 127 K CA 0.231 56.527 56.287 0.015 0.000 0.935 127 K CB 0.649 33.154 32.500 0.009 0.000 1.087 127 K HN 0.464 nan 8.250 nan 0.000 0.524 128 A N 2.127 124.964 122.820 0.029 0.000 2.524 128 A HA 0.293 4.613 4.320 -0.000 0.000 0.250 128 A C 0.317 177.912 177.584 0.019 0.000 1.078 128 A CA 0.606 52.658 52.037 0.025 0.000 0.761 128 A CB 0.140 19.157 19.000 0.030 0.000 1.012 128 A HN 0.170 nan 8.150 nan 0.000 0.500 129 S N 0.000 115.709 115.700 0.015 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.207 58.200 0.011 0.000 1.107 129 S CB 0.000 63.205 63.200 0.009 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517