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 3knh_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 0.000 176.534 176.600 -0.110 0.000 0.988 11 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 11 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 12 R N 1.414 121.872 120.500 -0.070 0.000 2.738 12 R HA 0.104 4.444 4.340 -0.000 0.000 0.268 12 R C -0.767 175.493 176.300 -0.066 0.000 1.062 12 R CA 0.475 56.544 56.100 -0.053 0.000 1.158 12 R CB 0.647 30.940 30.300 -0.012 0.000 1.046 12 R HN 0.394 nan 8.270 nan 0.000 0.493 13 Q N 1.667 121.448 119.800 -0.031 0.000 2.397 13 Q HA 0.457 4.797 4.340 -0.000 0.000 0.275 13 Q C -1.349 174.670 176.000 0.033 0.000 1.090 13 Q CA -1.035 54.770 55.803 0.004 0.000 0.809 13 Q CB 2.603 31.331 28.738 -0.016 0.000 1.362 13 Q HN 0.553 nan 8.270 nan 0.000 0.431 14 V N -2.225 117.725 119.914 0.061 0.000 3.040 14 V HA 0.894 5.014 4.120 -0.000 0.000 0.312 14 V C -0.226 175.898 176.094 0.049 0.000 1.115 14 V CA -0.183 62.148 62.300 0.051 0.000 0.998 14 V CB 1.468 33.325 31.823 0.057 0.000 1.042 14 V HN 0.927 nan 8.190 nan 0.000 0.433 15 A N 1.860 124.701 122.820 0.036 0.000 1.974 15 A HA 0.370 4.690 4.320 -0.000 0.000 0.219 15 A C 1.478 179.080 177.584 0.030 0.000 1.479 15 A CA 1.151 53.206 52.037 0.030 0.000 0.615 15 A CB -0.899 18.114 19.000 0.022 0.000 1.130 15 A HN 1.465 nan 8.150 nan 0.000 0.497 16 S N -0.597 115.118 115.700 0.025 0.000 2.531 16 S HA 0.488 4.958 4.470 -0.000 0.000 0.279 16 S C 0.414 175.032 174.600 0.030 0.000 1.305 16 S CA 0.064 58.277 58.200 0.022 0.000 1.058 16 S CB 0.517 63.727 63.200 0.016 0.000 0.899 16 S HN 0.856 nan 8.310 nan 0.000 0.493 17 G N 3.173 111.990 108.800 0.028 0.000 3.356 17 G HA2 0.728 4.688 3.960 -0.000 0.000 0.178 17 G HA3 0.728 4.688 3.960 -0.000 0.000 0.178 17 G C -0.927 173.988 174.900 0.026 0.000 1.130 17 G CA -0.731 44.392 45.100 0.039 0.000 0.800 17 G HN 0.756 nan 8.290 nan 0.000 0.669 18 R N -1.585 118.931 120.500 0.026 0.000 3.737 18 R HA 0.520 4.860 4.340 -0.000 0.000 0.240 18 R C -1.503 174.796 176.300 -0.003 0.000 1.044 18 R CA -0.043 56.042 56.100 -0.024 0.000 1.164 18 R CB 1.036 31.328 30.300 -0.014 0.000 1.244 18 R HN 0.970 nan 8.270 nan 0.000 0.537 19 A N 3.401 126.174 122.820 -0.078 0.000 2.330 19 A HA 0.722 5.042 4.320 -0.000 0.000 0.327 19 A C -1.595 175.924 177.584 -0.109 0.000 1.155 19 A CA -0.356 51.675 52.037 -0.011 0.000 0.803 19 A CB 0.712 19.711 19.000 -0.002 0.000 1.208 19 A HN 0.558 nan 8.150 nan 0.000 0.477 20 Y N 1.062 121.385 120.300 0.040 0.000 2.377 20 Y HA 0.590 5.140 4.550 -0.000 0.000 0.339 20 Y C -0.439 175.497 175.900 0.059 0.000 1.011 20 Y CA -0.420 57.703 58.100 0.039 0.000 1.093 20 Y CB 2.030 40.506 38.460 0.025 0.000 1.201 20 Y HN 0.478 nan 8.280 nan 0.000 0.455 21 I N 3.451 124.137 120.570 0.192 0.000 2.420 21 I HA 0.172 4.341 4.170 -0.000 0.000 0.282 21 I C -0.774 175.465 176.117 0.204 0.000 1.019 21 I CA -0.660 60.739 61.300 0.163 0.000 1.130 21 I CB 0.746 38.800 38.000 0.089 0.000 1.262 21 I HN 0.515 nan 8.210 nan 0.000 0.454 22 H N 5.962 125.085 119.070 0.089 0.000 2.604 22 H HA 0.773 5.329 4.556 -0.000 0.000 0.306 22 H C -0.562 174.795 175.328 0.048 0.000 1.075 22 H CA -0.888 55.200 56.048 0.067 0.000 1.357 22 H CB 1.240 31.041 29.762 0.066 0.000 1.426 22 H HN 0.606 nan 8.280 nan 0.000 0.470 23 A N 4.756 127.525 122.820 -0.085 0.000 2.664 23 A HA 0.375 4.695 4.320 -0.000 0.000 0.338 23 A C 0.725 178.143 177.584 -0.276 0.000 1.280 23 A CA -0.400 51.541 52.037 -0.159 0.000 0.809 23 A CB 0.455 19.405 19.000 -0.084 0.000 1.114 23 A HN 0.753 nan 8.150 nan 0.000 0.479 24 S N 0.443 115.925 115.700 -0.364 0.000 2.159 24 S HA 0.180 4.650 4.470 -0.000 0.000 0.163 24 S C 0.926 175.463 174.600 -0.105 0.000 1.394 24 S CA 1.597 59.678 58.200 -0.200 0.000 2.434 24 S CB -0.069 63.059 63.200 -0.119 0.000 0.341 24 S HN 0.699 nan 8.310 nan 0.000 0.348 25 Y N -0.234 120.033 120.300 -0.056 0.000 3.087 25 Y HA 0.357 4.907 4.550 -0.000 0.000 0.227 25 Y C 1.712 177.594 175.900 -0.030 0.000 1.015 25 Y CA -0.348 57.735 58.100 -0.029 0.000 1.399 25 Y CB -0.234 38.220 38.460 -0.011 0.000 1.483 25 Y HN 0.341 nan 8.280 nan 0.000 0.420 26 N N 1.086 119.892 118.700 0.177 0.000 2.449 26 N HA 0.045 4.785 4.740 -0.000 0.000 0.191 26 N C -0.340 175.200 175.510 0.051 0.000 1.161 26 N CA 0.609 53.711 53.050 0.086 0.000 0.863 26 N CB 0.048 38.576 38.487 0.068 0.000 0.980 26 N HN 0.283 nan 8.380 nan 0.000 0.458 27 N N -0.908 117.811 118.700 0.031 0.000 3.127 27 N HA 0.216 4.956 4.740 -0.000 0.000 0.239 27 N C -2.004 173.488 175.510 -0.030 0.000 1.407 27 N CA -0.207 52.850 53.050 0.012 0.000 0.891 27 N CB 1.200 39.710 38.487 0.037 0.000 1.447 27 N HN -0.257 nan 8.380 nan 0.000 0.507 28 T N 1.404 115.955 114.554 -0.005 0.000 3.066 28 T HA 0.495 4.845 4.350 -0.000 0.000 0.318 28 T C -0.976 173.759 174.700 0.058 0.000 0.979 28 T CA -0.378 61.718 62.100 -0.006 0.000 1.025 28 T CB 0.016 68.878 68.868 -0.011 0.000 1.002 28 T HN 0.448 nan 8.240 nan 0.000 0.453 29 I N 4.448 125.085 120.570 0.112 0.000 2.465 29 I HA 0.842 5.012 4.170 -0.000 0.000 0.291 29 I C -0.844 175.400 176.117 0.212 0.000 1.014 29 I CA -0.985 60.431 61.300 0.192 0.000 1.093 29 I CB 1.108 39.264 38.000 0.261 0.000 1.267 29 I HN 0.422 nan 8.210 nan 0.000 0.431 30 V N 4.133 124.164 119.914 0.195 0.000 2.735 30 V HA 0.774 4.894 4.120 -0.000 0.000 0.310 30 V C -0.781 175.447 176.094 0.224 0.000 1.061 30 V CA -0.015 62.397 62.300 0.187 0.000 0.913 30 V CB 1.770 33.666 31.823 0.122 0.000 1.005 30 V HN 0.882 nan 8.190 nan 0.000 0.428 31 T N 5.935 120.629 114.554 0.234 0.000 2.900 31 T HA 0.676 5.026 4.350 -0.000 0.000 0.295 31 T C -0.703 174.130 174.700 0.222 0.000 1.044 31 T CA -0.639 61.611 62.100 0.249 0.000 0.995 31 T CB 1.336 70.338 68.868 0.222 0.000 1.072 31 T HN 1.280 nan 8.240 nan 0.000 0.473 32 I N 2.918 123.592 120.570 0.174 0.000 2.362 32 I HA 0.655 4.825 4.170 -0.000 0.000 0.289 32 I C 0.223 176.425 176.117 0.142 0.000 0.994 32 I CA -0.689 60.694 61.300 0.139 0.000 1.158 32 I CB 1.402 39.447 38.000 0.075 0.000 1.315 32 I HN 0.739 nan 8.210 nan 0.000 0.451 33 T N 1.822 116.478 114.554 0.170 0.000 2.876 33 T HA 0.492 4.841 4.350 -0.000 0.000 0.277 33 T C -0.226 174.542 174.700 0.112 0.000 0.997 33 T CA -0.539 61.648 62.100 0.144 0.000 0.966 33 T CB 1.770 70.745 68.868 0.177 0.000 1.312 33 T HN 0.743 nan 8.240 nan 0.000 0.598 34 D N -0.840 119.619 120.400 0.098 0.000 2.440 34 D HA 0.411 5.051 4.640 -0.000 0.000 0.258 34 D C -2.048 174.295 176.300 0.072 0.000 1.092 34 D CA -2.353 51.693 54.000 0.077 0.000 1.016 34 D CB 0.209 41.050 40.800 0.068 0.000 1.141 34 D HN 0.210 nan 8.370 nan 0.000 0.552 35 P HA -0.197 nan 4.420 nan 0.000 0.222 35 P C 0.353 177.685 177.300 0.053 0.000 1.154 35 P CA 1.628 64.755 63.100 0.045 0.000 0.874 35 P CB 0.142 31.862 31.700 0.034 0.000 0.787 36 D N -3.179 117.253 120.400 0.053 0.000 2.340 36 D HA 0.147 4.787 4.640 -0.000 0.000 0.217 36 D C 1.561 177.897 176.300 0.059 0.000 1.081 36 D CA 0.918 54.949 54.000 0.050 0.000 0.842 36 D CB 0.585 41.405 40.800 0.033 0.000 0.934 36 D HN 0.211 nan 8.370 nan 0.000 0.511 37 G N 1.694 110.545 108.800 0.085 0.000 2.349 37 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.213 37 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.213 37 G C 0.227 175.153 174.900 0.043 0.000 1.044 37 G CA -0.518 44.632 45.100 0.083 0.000 0.633 37 G HN 0.351 nan 8.290 nan 0.000 0.506 38 N N 3.605 122.325 118.700 0.033 0.000 2.386 38 N HA 0.343 5.083 4.740 -0.000 0.000 0.273 38 N C -2.253 173.287 175.510 0.050 0.000 1.331 38 N CA -0.696 52.369 53.050 0.025 0.000 0.891 38 N CB 0.758 39.261 38.487 0.027 0.000 1.139 38 N HN 0.313 nan 8.380 nan 0.000 0.487 39 P HA -0.029 nan 4.420 nan 0.000 0.276 39 P C 0.732 178.093 177.300 0.103 0.000 1.264 39 P CA 0.113 63.258 63.100 0.076 0.000 0.815 39 P CB 0.557 32.290 31.700 0.054 0.000 1.121 40 I N -6.760 113.884 120.570 0.122 0.000 4.977 40 I HA 0.199 4.369 4.170 -0.000 0.000 0.316 40 I C -0.190 175.974 176.117 0.078 0.000 1.152 40 I CA 0.411 61.791 61.300 0.134 0.000 1.432 40 I CB -0.004 38.091 38.000 0.158 0.000 1.711 40 I HN 0.148 nan 8.210 nan 0.000 0.519 41 T N 3.420 118.026 114.554 0.086 0.000 2.982 41 T HA 0.573 4.923 4.350 -0.000 0.000 0.321 41 T C -1.395 173.426 174.700 0.201 0.000 1.229 41 T CA -0.434 61.709 62.100 0.071 0.000 1.044 41 T CB 2.634 71.435 68.868 -0.113 0.000 1.184 41 T HN 0.424 nan 8.240 nan 0.000 0.477 42 W N 0.667 121.950 121.300 -0.028 0.000 3.624 42 W HA 0.882 5.542 4.660 0.000 0.000 0.359 42 W C -0.781 175.733 176.519 -0.008 0.000 1.122 42 W CA -1.151 56.192 57.345 -0.003 0.000 1.009 42 W CB 0.770 30.232 29.460 0.004 0.000 1.586 42 W HN 0.831 nan 8.180 nan 0.000 0.610 43 S N -0.056 115.709 115.700 0.109 0.000 2.727 43 S HA 0.431 4.901 4.470 -0.000 0.000 0.275 43 S C -0.946 173.725 174.600 0.118 0.000 0.995 43 S CA 0.236 58.334 58.200 -0.171 0.000 0.893 43 S CB 0.246 63.337 63.200 -0.182 0.000 1.135 43 S HN 1.275 nan 8.310 nan 0.000 0.460 44 S N 1.022 116.749 115.700 0.045 0.000 2.929 44 S HA 0.735 5.205 4.470 -0.000 0.000 0.311 44 S C 1.149 175.774 174.600 0.043 0.000 1.213 44 S CA -0.043 58.225 58.200 0.113 0.000 0.908 44 S CB 0.524 63.854 63.200 0.217 0.000 1.287 44 S HN 1.557 nan 8.310 nan 0.000 0.594 45 G N 0.081 108.919 108.800 0.064 0.000 2.430 45 G HA2 0.263 4.223 3.960 -0.000 0.000 0.216 45 G HA3 0.263 4.223 3.960 -0.000 0.000 0.216 45 G C 1.253 176.199 174.900 0.078 0.000 1.146 45 G CA 0.642 45.782 45.100 0.068 0.000 0.793 45 G HN 1.094 nan 8.290 nan 0.000 0.537 46 G N 0.579 109.422 108.800 0.073 0.000 2.422 46 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.218 46 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.218 46 G C 1.682 176.578 174.900 -0.007 0.000 1.140 46 G CA 1.076 46.208 45.100 0.053 0.000 0.775 46 G HN 0.291 nan 8.290 nan 0.000 0.545 47 V N 1.293 121.182 119.914 -0.042 0.000 2.515 47 V HA -0.098 4.022 4.120 -0.000 0.000 0.250 47 V C 2.396 178.410 176.094 -0.133 0.000 1.058 47 V CA 0.724 62.931 62.300 -0.155 0.000 1.064 47 V CB -0.389 31.259 31.823 -0.290 0.000 0.675 47 V HN 0.214 nan 8.190 nan 0.000 0.461 48 I N 0.804 121.321 120.570 -0.088 0.000 4.732 48 I HA 0.162 4.332 4.170 -0.000 0.000 0.183 48 I C 1.830 177.864 176.117 -0.138 0.000 0.976 48 I CA 1.808 63.049 61.300 -0.099 0.000 1.451 48 I CB -1.337 36.631 38.000 -0.053 0.000 1.312 48 I HN 0.299 nan 8.210 nan 0.000 0.434 49 G N -0.761 107.903 108.800 -0.226 0.000 4.552 49 G HA2 0.324 4.284 3.960 -0.000 0.000 0.281 49 G HA3 0.324 4.284 3.960 -0.000 0.000 0.281 49 G C -0.852 173.694 174.900 -0.590 0.000 1.037 49 G CA 0.045 44.918 45.100 -0.379 0.000 0.806 49 G HN 0.246 nan 8.290 nan 0.000 0.495 50 Y N 0.443 120.721 120.300 -0.035 0.000 2.425 50 Y HA 0.623 5.173 4.550 -0.000 0.000 0.344 50 Y C 0.043 175.940 175.900 -0.005 0.000 0.969 50 Y CA -1.159 56.931 58.100 -0.018 0.000 1.052 50 Y CB 2.598 41.042 38.460 -0.025 0.000 1.215 50 Y HN -0.055 nan 8.280 nan 0.000 0.451 51 K N 2.859 123.356 120.400 0.160 0.000 2.690 51 K HA 0.700 5.020 4.320 -0.000 0.000 0.243 51 K C -0.635 176.020 176.600 0.093 0.000 0.982 51 K CA 0.020 56.367 56.287 0.100 0.000 0.955 51 K CB 0.937 33.471 32.500 0.057 0.000 1.185 51 K HN 0.956 nan 8.250 nan 0.000 0.467 52 G N 1.530 110.380 108.800 0.083 0.000 2.384 52 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.150 52 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.150 52 G C 0.167 175.097 174.900 0.050 0.000 1.269 52 G CA 0.044 45.181 45.100 0.062 0.000 1.094 52 G HN 0.473 nan 8.290 nan 0.000 0.467 53 S N -0.336 115.386 115.700 0.037 0.000 2.522 53 S HA 0.104 4.574 4.470 -0.000 0.000 0.227 53 S C 1.374 175.975 174.600 0.001 0.000 0.986 53 S CA 0.844 59.056 58.200 0.021 0.000 0.929 53 S CB 0.008 63.217 63.200 0.014 0.000 0.769 53 S HN 0.505 nan 8.310 nan 0.000 0.529 54 R N 1.076 121.581 120.500 0.008 0.000 3.541 54 R HA 0.322 4.662 4.340 -0.000 0.000 0.277 54 R C 0.622 176.892 176.300 -0.049 0.000 1.539 54 R CA -0.012 56.048 56.100 -0.068 0.000 1.338 54 R CB -0.009 30.277 30.300 -0.023 0.000 1.343 54 R HN 0.372 nan 8.270 nan 0.000 0.623 55 K N -1.125 119.270 120.400 -0.009 0.000 2.502 55 K HA 0.112 4.432 4.320 -0.000 0.000 0.211 55 K C 0.786 177.383 176.600 -0.005 0.000 1.259 55 K CA 0.095 56.397 56.287 0.026 0.000 0.983 55 K CB 1.683 34.223 32.500 0.067 0.000 1.054 55 K HN 0.125 nan 8.250 nan 0.000 0.572 56 G N 1.889 110.679 108.800 -0.017 0.000 4.829 56 G HA2 0.201 4.161 3.960 -0.000 0.000 0.320 56 G HA3 0.201 4.161 3.960 -0.000 0.000 0.320 56 G C -0.561 174.317 174.900 -0.037 0.000 1.445 56 G CA -0.081 45.010 45.100 -0.016 0.000 1.151 56 G HN -0.107 nan 8.290 nan 0.000 0.572 57 T N 2.169 116.683 114.554 -0.068 0.000 2.863 57 T HA 0.423 4.773 4.350 -0.000 0.000 0.285 57 T C -1.400 173.274 174.700 -0.044 0.000 1.009 57 T CA -1.287 60.768 62.100 -0.074 0.000 0.989 57 T CB 3.102 71.880 68.868 -0.151 0.000 1.004 57 T HN 0.033 nan 8.240 nan 0.000 0.455 58 P HA -0.236 nan 4.420 nan 0.000 0.215 58 P C 1.167 178.504 177.300 0.062 0.000 1.157 58 P CA 1.410 64.521 63.100 0.017 0.000 0.874 58 P CB 0.034 31.747 31.700 0.022 0.000 0.790 59 Y N 1.380 121.643 120.300 -0.063 0.000 2.181 59 Y HA -0.049 4.501 4.550 -0.000 0.000 0.288 59 Y C 2.596 178.473 175.900 -0.037 0.000 1.146 59 Y CA 1.104 59.175 58.100 -0.048 0.000 1.164 59 Y CB -1.362 37.063 38.460 -0.059 0.000 0.982 59 Y HN -0.048 nan 8.280 nan 0.000 0.515 60 A N 0.835 123.500 122.820 -0.258 0.000 1.883 60 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 60 A C 2.518 180.004 177.584 -0.163 0.000 1.186 60 A CA 2.433 54.291 52.037 -0.299 0.000 0.624 60 A CB -1.575 17.281 19.000 -0.240 0.000 0.822 60 A HN 0.621 nan 8.150 nan 0.000 0.444 61 A N -0.878 121.887 122.820 -0.091 0.000 1.877 61 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 61 A C 2.178 179.734 177.584 -0.047 0.000 1.186 61 A CA 1.975 53.985 52.037 -0.045 0.000 0.620 61 A CB -0.677 18.309 19.000 -0.023 0.000 0.822 61 A HN 0.695 nan 8.150 nan 0.000 0.443 62 Q N -0.365 119.410 119.800 -0.042 0.000 1.895 62 Q HA -0.197 4.143 4.340 -0.000 0.000 0.217 62 Q C 1.993 177.960 176.000 -0.054 0.000 1.003 62 Q CA 2.070 57.866 55.803 -0.011 0.000 0.871 62 Q CB -0.444 28.335 28.738 0.068 0.000 0.941 62 Q HN 0.573 nan 8.270 nan 0.000 0.421 63 L N 0.099 121.232 121.223 -0.151 0.000 2.151 63 L HA -0.315 4.025 4.340 -0.000 0.000 0.215 63 L C 2.329 179.133 176.870 -0.110 0.000 1.084 63 L CA 1.265 56.004 54.840 -0.169 0.000 0.764 63 L CB -0.573 41.247 42.059 -0.398 0.000 0.891 63 L HN 0.534 nan 8.230 nan 0.000 0.435 64 A N -0.409 122.352 122.820 -0.099 0.000 1.828 64 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 64 A C 2.479 180.034 177.584 -0.048 0.000 1.203 64 A CA 1.962 53.961 52.037 -0.063 0.000 0.614 64 A CB -1.134 17.845 19.000 -0.034 0.000 0.844 64 A HN 0.477 nan 8.150 nan 0.000 0.445 65 A N -0.092 122.713 122.820 -0.025 0.000 1.881 65 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 65 A C 2.168 179.737 177.584 -0.025 0.000 1.215 65 A CA 2.030 54.060 52.037 -0.011 0.000 0.648 65 A CB -1.128 17.873 19.000 0.002 0.000 0.832 65 A HN 0.564 nan 8.150 nan 0.000 0.455 66 L N -0.690 120.518 121.223 -0.024 0.000 1.997 66 L HA -0.352 3.988 4.340 -0.000 0.000 0.227 66 L C 2.555 179.399 176.870 -0.044 0.000 1.087 66 L CA 2.315 57.141 54.840 -0.024 0.000 0.797 66 L CB -1.252 40.798 42.059 -0.015 0.000 0.902 66 L HN 0.560 nan 8.230 nan 0.000 0.441 67 D N -0.058 120.305 120.400 -0.062 0.000 2.154 67 D HA -0.253 4.387 4.640 -0.000 0.000 0.190 67 D C 2.016 178.253 176.300 -0.105 0.000 1.003 67 D CA 2.048 55.995 54.000 -0.089 0.000 0.849 67 D CB 0.009 40.739 40.800 -0.116 0.000 0.942 67 D HN 0.354 nan 8.370 nan 0.000 0.446 68 A N 0.380 123.140 122.820 -0.099 0.000 1.940 68 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 68 A C 2.441 179.982 177.584 -0.072 0.000 1.176 68 A CA 2.691 54.670 52.037 -0.096 0.000 0.631 68 A CB -1.033 17.939 19.000 -0.046 0.000 0.814 68 A HN 0.389 nan 8.150 nan 0.000 0.446 69 A N 0.025 122.816 122.820 -0.049 0.000 1.858 69 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 69 A C 2.102 179.656 177.584 -0.050 0.000 1.190 69 A CA 2.125 54.140 52.037 -0.036 0.000 0.617 69 A CB -0.618 18.370 19.000 -0.021 0.000 0.827 69 A HN 0.583 nan 8.150 nan 0.000 0.443 70 K N -0.044 120.323 120.400 -0.054 0.000 2.049 70 K HA -0.307 4.013 4.320 -0.000 0.000 0.219 70 K C 2.049 178.601 176.600 -0.079 0.000 1.056 70 K CA 2.333 58.587 56.287 -0.055 0.000 0.946 70 K CB -0.281 32.185 32.500 -0.058 0.000 0.723 70 K HN 0.445 nan 8.250 nan 0.000 0.453 71 K N -0.050 120.273 120.400 -0.129 0.000 2.009 71 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 71 K C 2.221 178.660 176.600 -0.269 0.000 1.049 71 K CA 1.550 57.705 56.287 -0.221 0.000 0.929 71 K CB -0.353 31.983 32.500 -0.273 0.000 0.714 71 K HN 0.350 nan 8.250 nan 0.000 0.440 72 A N 1.626 124.336 122.820 -0.184 0.000 1.859 72 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 72 A C 2.164 179.733 177.584 -0.026 0.000 1.209 72 A CA 2.397 54.365 52.037 -0.114 0.000 0.639 72 A CB -0.794 18.181 19.000 -0.042 0.000 0.835 72 A HN 0.284 nan 8.150 nan 0.000 0.450 73 M N -0.414 119.181 119.600 -0.009 0.000 2.426 73 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 73 M C 2.164 178.503 176.300 0.065 0.000 1.068 73 M CA 1.144 56.461 55.300 0.029 0.000 1.066 73 M CB -0.491 32.116 32.600 0.013 0.000 1.399 73 M HN 0.514 nan 8.290 nan 0.000 0.449 74 A N -0.857 122.004 122.820 0.068 0.000 2.067 74 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 74 A C 1.107 178.921 177.584 0.384 0.000 1.156 74 A CA 0.850 52.985 52.037 0.162 0.000 0.683 74 A CB -0.365 18.709 19.000 0.123 0.000 0.808 74 A HN 0.474 nan 8.150 nan 0.000 0.455 75 Y N -0.691 119.615 120.300 0.009 0.000 2.571 75 Y HA 0.392 4.942 4.550 -0.000 0.000 0.275 75 Y C 1.770 177.677 175.900 0.013 0.000 1.179 75 Y CA -0.339 57.769 58.100 0.013 0.000 1.242 75 Y CB -0.261 38.210 38.460 0.019 0.000 1.126 75 Y HN 0.399 nan 8.280 nan 0.000 0.524 76 G N 0.079 108.974 108.800 0.158 0.000 3.400 76 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.209 76 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.209 76 G C 0.466 175.407 174.900 0.068 0.000 1.411 76 G CA -0.213 44.941 45.100 0.089 0.000 0.917 76 G HN 0.176 nan 8.290 nan 0.000 0.570 77 M N 1.395 121.040 119.600 0.075 0.000 2.108 77 M HA -0.080 4.400 4.480 -0.000 0.000 0.494 77 M C 1.257 177.578 176.300 0.034 0.000 1.091 77 M CA 1.716 57.047 55.300 0.052 0.000 0.586 77 M CB 0.361 32.990 32.600 0.048 0.000 1.870 77 M HN 0.589 nan 8.290 nan 0.000 0.573 78 Q N 1.611 121.427 119.800 0.027 0.000 2.589 78 Q HA 0.259 4.599 4.340 -0.000 0.000 0.216 78 Q C -0.047 175.961 176.000 0.013 0.000 0.774 78 Q CA 0.907 56.721 55.803 0.018 0.000 0.909 78 Q CB 0.463 29.211 28.738 0.017 0.000 1.283 78 Q HN 0.879 nan 8.270 nan 0.000 0.597 79 S N 1.183 116.890 115.700 0.013 0.000 2.565 79 S HA 0.680 5.150 4.470 -0.000 0.000 0.290 79 S C -0.012 174.590 174.600 0.005 0.000 1.150 79 S CA -0.671 57.533 58.200 0.007 0.000 1.058 79 S CB 1.943 65.147 63.200 0.005 0.000 1.032 79 S HN 0.167 nan 8.310 nan 0.000 0.510 80 V N -1.565 118.346 119.914 -0.004 0.000 2.817 80 V HA 0.587 4.707 4.120 -0.000 0.000 0.303 80 V C -2.019 174.057 176.094 -0.031 0.000 1.151 80 V CA -1.058 61.234 62.300 -0.013 0.000 0.929 80 V CB 1.532 33.349 31.823 -0.010 0.000 1.030 80 V HN 0.762 nan 8.190 nan 0.000 0.427 81 D N 3.098 123.467 120.400 -0.050 0.000 2.232 81 D HA 0.583 5.223 4.640 -0.000 0.000 0.242 81 D C -0.190 176.039 176.300 -0.117 0.000 1.093 81 D CA -0.132 53.825 54.000 -0.072 0.000 0.845 81 D CB 2.028 42.783 40.800 -0.075 0.000 1.124 81 D HN 0.599 nan 8.370 nan 0.000 0.467 82 V N 4.137 123.991 119.914 -0.100 0.000 2.406 82 V HA 0.294 4.414 4.120 -0.000 0.000 0.272 82 V C 0.189 176.196 176.094 -0.145 0.000 1.043 82 V CA -0.485 61.745 62.300 -0.117 0.000 0.915 82 V CB 0.678 32.464 31.823 -0.062 0.000 0.988 82 V HN 0.493 nan 8.190 nan 0.000 0.466 83 I N 6.585 127.012 120.570 -0.238 0.000 2.390 83 I HA 0.403 4.573 4.170 -0.000 0.000 0.283 83 I C 0.085 176.156 176.117 -0.077 0.000 1.016 83 I CA -0.525 60.647 61.300 -0.213 0.000 1.151 83 I CB 1.740 39.473 38.000 -0.445 0.000 1.293 83 I HN 0.536 nan 8.210 nan 0.000 0.458 84 V N 5.166 125.077 119.914 -0.005 0.000 3.336 84 V HA 0.680 4.800 4.120 -0.000 0.000 0.314 84 V C -0.223 175.923 176.094 0.086 0.000 1.088 84 V CA -0.610 61.719 62.300 0.049 0.000 1.033 84 V CB 1.841 33.680 31.823 0.027 0.000 1.181 84 V HN 0.710 nan 8.190 nan 0.000 0.449 85 R N 1.192 121.754 120.500 0.104 0.000 2.569 85 R HA 0.470 4.809 4.340 -0.000 0.000 0.293 85 R C 0.291 176.644 176.300 0.087 0.000 1.186 85 R CA 0.067 56.240 56.100 0.122 0.000 0.956 85 R CB 1.017 31.439 30.300 0.203 0.000 1.196 85 R HN 1.596 nan 8.270 nan 0.000 0.444 86 G N 2.056 110.886 108.800 0.050 0.000 2.977 86 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.953 86 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.953 86 G C -0.118 174.752 174.900 -0.050 0.000 1.435 86 G CA 0.020 45.127 45.100 0.011 0.000 1.010 86 G HN 0.572 nan 8.290 nan 0.000 0.547 87 T N 0.360 114.861 114.554 -0.088 0.000 2.510 87 T HA 0.375 4.725 4.350 -0.000 0.000 0.218 87 T C 0.821 175.340 174.700 -0.302 0.000 1.031 87 T CA 1.479 63.467 62.100 -0.186 0.000 1.169 87 T CB -0.225 68.504 68.868 -0.232 0.000 1.007 87 T HN 2.117 nan 8.240 nan 0.000 0.462 88 G N 1.001 109.661 108.800 -0.233 0.000 2.524 88 G HA2 0.550 4.510 3.960 -0.000 0.000 0.306 88 G HA3 0.550 4.510 3.960 -0.000 0.000 0.306 88 G C 0.260 175.085 174.900 -0.125 0.000 1.420 88 G CA -0.231 44.737 45.100 -0.220 0.000 1.086 88 G HN 0.864 nan 8.290 nan 0.000 0.591 89 A N 0.629 123.387 122.820 -0.104 0.000 2.265 89 A HA 0.427 4.747 4.320 -0.000 0.000 0.203 89 A C 1.754 179.314 177.584 -0.040 0.000 1.285 89 A CA 1.938 53.942 52.037 -0.055 0.000 0.839 89 A CB -0.266 18.715 19.000 -0.032 0.000 0.758 89 A HN 1.892 nan 8.150 nan 0.000 0.502 90 G N -1.963 106.810 108.800 -0.046 0.000 3.941 90 G HA2 0.101 4.061 3.960 -0.000 0.000 0.222 90 G HA3 0.101 4.061 3.960 -0.000 0.000 0.222 90 G C 1.232 176.118 174.900 -0.023 0.000 1.118 90 G CA 0.443 45.526 45.100 -0.028 0.000 0.880 90 G HN 0.258 nan 8.290 nan 0.000 0.546 91 R N 1.304 121.784 120.500 -0.034 0.000 2.096 91 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 91 R C 1.836 178.130 176.300 -0.011 0.000 1.134 91 R CA 1.842 57.928 56.100 -0.022 0.000 0.917 91 R CB -0.483 29.797 30.300 -0.034 0.000 0.832 91 R HN 0.193 nan 8.270 nan 0.000 0.430 92 E N 0.215 120.407 120.200 -0.013 0.000 2.455 92 E HA -0.145 4.205 4.350 -0.000 0.000 0.202 92 E C 1.632 178.232 176.600 -0.000 0.000 1.045 92 E CA 0.971 57.367 56.400 -0.007 0.000 0.872 92 E CB 0.152 29.847 29.700 -0.009 0.000 0.792 92 E HN 0.322 nan 8.360 nan 0.000 0.542 93 Q N -1.971 117.830 119.800 0.002 0.000 2.423 93 Q HA 0.267 4.607 4.340 -0.000 0.000 0.231 93 Q C 1.855 177.863 176.000 0.013 0.000 0.894 93 Q CA 0.864 56.674 55.803 0.012 0.000 0.938 93 Q CB 0.232 28.982 28.738 0.020 0.000 1.079 93 Q HN 0.285 nan 8.270 nan 0.000 0.552 94 A N 0.962 123.787 122.820 0.007 0.000 2.067 94 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 94 A C 1.837 179.427 177.584 0.010 0.000 1.158 94 A CA 0.890 52.933 52.037 0.009 0.000 0.661 94 A CB -0.200 18.807 19.000 0.011 0.000 0.801 94 A HN 0.174 nan 8.150 nan 0.000 0.452 95 I N -0.657 119.918 120.570 0.008 0.000 2.272 95 I HA -0.077 4.093 4.170 -0.000 0.000 0.235 95 I C 2.407 178.527 176.117 0.005 0.000 1.071 95 I CA 1.010 62.312 61.300 0.004 0.000 1.374 95 I CB -1.618 36.383 38.000 0.001 0.000 1.121 95 I HN 0.286 nan 8.210 nan 0.000 0.420 96 R N 1.090 121.593 120.500 0.005 0.000 2.153 96 R HA -0.233 4.107 4.340 -0.000 0.000 0.252 96 R C 2.320 178.627 176.300 0.010 0.000 1.158 96 R CA 1.779 57.883 56.100 0.007 0.000 0.975 96 R CB -0.607 29.698 30.300 0.009 0.000 0.871 96 R HN 0.464 nan 8.270 nan 0.000 0.450 97 A N 1.329 124.157 122.820 0.014 0.000 1.873 97 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 97 A C 2.181 179.772 177.584 0.011 0.000 1.193 97 A CA 1.468 53.515 52.037 0.017 0.000 0.629 97 A CB -0.680 18.330 19.000 0.017 0.000 0.826 97 A HN 0.233 nan 8.150 nan 0.000 0.447 98 L N -0.796 120.431 121.223 0.007 0.000 2.131 98 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 98 L C 2.898 179.769 176.870 0.002 0.000 1.092 98 L CA 0.990 55.832 54.840 0.003 0.000 0.759 98 L CB -0.628 41.431 42.059 0.001 0.000 0.903 98 L HN 0.468 nan 8.230 nan 0.000 0.435 99 Q N 0.437 120.238 119.800 0.003 0.000 2.062 99 Q HA -0.152 4.188 4.340 -0.000 0.000 0.209 99 Q C 1.105 177.107 176.000 0.003 0.000 0.996 99 Q CA 1.679 57.483 55.803 0.002 0.000 0.859 99 Q CB -0.324 28.415 28.738 0.002 0.000 0.920 99 Q HN 0.468 nan 8.270 nan 0.000 0.415 100 A N 0.960 123.784 122.820 0.006 0.000 2.582 100 A HA 0.363 4.683 4.320 -0.000 0.000 0.336 100 A C 0.392 177.981 177.584 0.008 0.000 1.445 100 A CA 0.100 52.141 52.037 0.007 0.000 0.997 100 A CB 0.107 19.113 19.000 0.010 0.000 1.148 100 A HN 0.269 nan 8.150 nan 0.000 0.514 101 S N 0.503 116.206 115.700 0.005 0.000 2.976 101 S HA 0.397 4.867 4.470 -0.000 0.000 0.252 101 S C 1.055 175.656 174.600 0.003 0.000 0.940 101 S CA 0.726 58.928 58.200 0.004 0.000 1.283 101 S CB -0.468 62.733 63.200 0.001 0.000 1.194 101 S HN 2.301 nan 8.310 nan 0.000 0.662 102 G N 1.573 110.375 108.800 0.004 0.000 2.155 102 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.257 102 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.257 102 G C -0.213 174.690 174.900 0.005 0.000 0.983 102 G CA 0.458 45.561 45.100 0.004 0.000 0.676 102 G HN 0.672 nan 8.290 nan 0.000 0.528 103 L N 1.156 122.381 121.223 0.003 0.000 2.316 103 L HA 0.453 4.793 4.340 -0.000 0.000 0.280 103 L C 0.605 177.476 176.870 0.002 0.000 1.006 103 L CA -0.681 54.161 54.840 0.003 0.000 0.836 103 L CB 1.338 43.398 42.059 0.002 0.000 1.221 103 L HN 0.437 nan 8.230 nan 0.000 0.418 104 Q N 4.461 124.263 119.800 0.003 0.000 2.300 104 Q HA 0.179 4.519 4.340 -0.000 0.000 0.280 104 Q C -1.204 174.795 176.000 -0.002 0.000 1.033 104 Q CA -0.105 55.699 55.803 0.001 0.000 0.903 104 Q CB 1.206 29.945 28.738 0.002 0.000 1.195 104 Q HN 0.482 nan 8.270 nan 0.000 0.386 105 V N 2.168 122.080 119.914 -0.004 0.000 2.357 105 V HA 0.330 4.450 4.120 -0.000 0.000 0.284 105 V C 0.582 176.670 176.094 -0.011 0.000 1.018 105 V CA -0.826 61.469 62.300 -0.008 0.000 0.841 105 V CB 1.267 33.084 31.823 -0.009 0.000 0.991 105 V HN 0.752 nan 8.190 nan 0.000 0.437 106 K N 3.143 123.535 120.400 -0.014 0.000 1.965 106 K HA 0.095 4.415 4.320 -0.000 0.000 0.220 106 K C 1.087 177.676 176.600 -0.017 0.000 1.046 106 K CA 1.894 58.173 56.287 -0.014 0.000 0.974 106 K CB -0.225 32.265 32.500 -0.017 0.000 0.738 106 K HN 0.844 nan 8.250 nan 0.000 0.444 107 S N -1.786 113.899 115.700 -0.025 0.000 2.685 107 S HA 0.643 5.113 4.470 -0.000 0.000 0.282 107 S C -1.468 173.112 174.600 -0.034 0.000 1.159 107 S CA -0.962 57.223 58.200 -0.025 0.000 0.833 107 S CB 0.705 63.891 63.200 -0.023 0.000 1.151 107 S HN 0.161 nan 8.310 nan 0.000 0.485 108 I N 1.603 122.156 120.570 -0.029 0.000 2.740 108 I HA 0.718 4.888 4.170 -0.000 0.000 0.303 108 I C -0.747 175.352 176.117 -0.028 0.000 1.044 108 I CA -0.803 60.479 61.300 -0.031 0.000 1.064 108 I CB 2.041 40.029 38.000 -0.020 0.000 1.249 108 I HN 0.430 nan 8.210 nan 0.000 0.433 109 V N 1.327 121.223 119.914 -0.031 0.000 3.080 109 V HA 0.516 4.636 4.120 -0.000 0.000 0.311 109 V C -1.548 174.541 176.094 -0.008 0.000 1.389 109 V CA -0.576 61.712 62.300 -0.020 0.000 1.049 109 V CB 2.217 34.022 31.823 -0.029 0.000 1.078 109 V HN 0.778 nan 8.190 nan 0.000 0.468 110 D N 0.154 120.556 120.400 0.004 0.000 2.978 110 D HA 0.200 4.840 4.640 -0.000 0.000 0.268 110 D C -0.648 175.671 176.300 0.031 0.000 1.252 110 D CA -0.231 53.780 54.000 0.018 0.000 0.771 110 D CB 0.270 41.079 40.800 0.014 0.000 1.361 110 D HN 0.577 nan 8.370 nan 0.000 0.558 111 D N 0.806 121.231 120.400 0.041 0.000 2.941 111 D HA 0.019 4.659 4.640 -0.000 0.000 0.236 111 D C -0.363 175.976 176.300 0.064 0.000 1.147 111 D CA 0.290 54.323 54.000 0.056 0.000 0.975 111 D CB -0.229 40.618 40.800 0.078 0.000 1.162 111 D HN 0.095 nan 8.370 nan 0.000 0.444 112 T N 3.070 117.657 114.554 0.055 0.000 2.814 112 T HA 0.224 4.574 4.350 -0.000 0.000 0.297 112 T C -2.066 172.667 174.700 0.056 0.000 0.956 112 T CA -1.083 61.053 62.100 0.060 0.000 1.123 112 T CB 1.210 70.109 68.868 0.052 0.000 0.902 112 T HN 0.274 nan 8.240 nan 0.000 0.528 113 P HA 0.308 nan 4.420 nan 0.000 0.271 113 P C -0.896 176.435 177.300 0.051 0.000 1.218 113 P CA -0.340 62.788 63.100 0.045 0.000 0.780 113 P CB 0.925 32.643 31.700 0.030 0.000 0.901 114 V N 4.166 124.116 119.914 0.060 0.000 3.063 114 V HA 0.175 4.294 4.120 -0.000 0.000 0.249 114 V C -2.478 173.687 176.094 0.119 0.000 0.908 114 V CA -1.219 61.124 62.300 0.072 0.000 0.966 114 V CB 1.055 32.918 31.823 0.067 0.000 1.015 114 V HN 0.581 nan 8.190 nan 0.000 0.512 115 P HA 0.283 nan 4.420 nan 0.000 0.269 115 P C -0.389 177.062 177.300 0.253 0.000 1.217 115 P CA 0.077 63.241 63.100 0.105 0.000 0.783 115 P CB 0.484 32.189 31.700 0.008 0.000 0.898 116 H N 0.913 119.982 119.070 -0.001 0.000 3.001 116 H HA 0.177 4.733 4.556 -0.000 0.000 0.248 116 H C 0.304 175.632 175.328 -0.000 0.000 1.663 116 H CA -0.555 55.494 56.048 0.001 0.000 1.258 116 H CB -1.788 27.974 29.762 0.001 0.000 1.547 116 H HN 0.511 nan 8.280 nan 0.000 0.557 117 N N 0.027 118.794 118.700 0.111 0.000 2.726 117 N HA -0.150 4.590 4.740 -0.000 0.000 0.253 117 N C 0.919 176.448 175.510 0.032 0.000 1.059 117 N CA 0.083 53.167 53.050 0.056 0.000 0.701 117 N CB -0.494 38.024 38.487 0.051 0.000 0.899 117 N HN 0.697 nan 8.380 nan 0.000 0.548 118 G N 0.010 108.816 108.800 0.011 0.000 3.056 118 G HA2 0.130 4.089 3.960 -0.000 0.000 0.175 118 G HA3 0.130 4.089 3.960 -0.000 0.000 0.175 118 G C 0.588 175.478 174.900 -0.015 0.000 1.894 118 G CA 0.295 45.387 45.100 -0.013 0.000 0.910 118 G HN 0.519 nan 8.290 nan 0.000 0.462 119 C N 0.559 119.842 119.300 -0.027 0.000 2.665 119 C HA 0.353 4.813 4.460 -0.000 0.000 0.416 119 C C 1.184 176.157 174.990 -0.028 0.000 1.305 119 C CA -0.559 58.441 59.018 -0.029 0.000 1.903 119 C CB -0.524 27.192 27.740 -0.040 0.000 2.704 119 C HN 0.608 nan 8.230 nan 0.000 0.629 120 R N 2.091 122.578 120.500 -0.022 0.000 2.539 120 R HA 0.360 4.700 4.340 -0.000 0.000 0.275 120 R C -2.170 174.110 176.300 -0.033 0.000 1.077 120 R CA -0.659 55.432 56.100 -0.016 0.000 1.097 120 R CB 0.178 30.474 30.300 -0.005 0.000 1.018 120 R HN 0.553 nan 8.270 nan 0.000 0.483 121 P HA 0.201 nan 4.420 nan 0.000 0.279 121 P C -0.959 176.338 177.300 -0.007 0.000 1.276 121 P CA -0.595 62.465 63.100 -0.066 0.000 0.801 121 P CB 0.604 32.278 31.700 -0.044 0.000 1.127 122 K N 0.443 120.848 120.400 0.009 0.000 2.180 122 K HA 0.052 4.372 4.320 -0.000 0.000 0.251 122 K C 1.373 178.067 176.600 0.158 0.000 1.014 122 K CA -0.258 56.087 56.287 0.098 0.000 0.913 122 K CB 0.366 32.962 32.500 0.161 0.000 1.008 122 K HN 0.361 nan 8.250 nan 0.000 0.490 123 K N 1.950 122.413 120.400 0.104 0.000 2.107 123 K HA -0.268 4.052 4.320 -0.000 0.000 0.211 123 K C 1.255 177.911 176.600 0.094 0.000 1.049 123 K CA 1.845 58.179 56.287 0.077 0.000 0.927 123 K CB 0.066 32.592 32.500 0.043 0.000 0.714 123 K HN 0.403 nan 8.250 nan 0.000 0.452 124 K N 0.044 120.514 120.400 0.116 0.000 1.975 124 K HA -0.198 4.122 4.320 -0.000 0.000 0.230 124 K C 1.765 178.374 176.600 0.015 0.000 1.044 124 K CA 2.208 58.490 56.287 -0.008 0.000 1.022 124 K CB -0.654 31.749 32.500 -0.161 0.000 0.739 124 K HN 0.162 nan 8.250 nan 0.000 0.446 125 F N 1.473 121.411 119.950 -0.020 0.000 2.738 125 F HA 0.045 4.572 4.527 -0.000 0.000 0.301 125 F C 1.745 177.549 175.800 0.005 0.000 1.269 125 F CA 0.359 58.359 58.000 -0.000 0.000 1.441 125 F CB -0.630 38.378 39.000 0.013 0.000 1.101 125 F HN 0.032 nan 8.300 nan 0.000 0.545 126 R N -0.145 120.463 120.500 0.179 0.000 2.254 126 R HA 0.043 4.383 4.340 -0.000 0.000 0.195 126 R C 1.763 178.103 176.300 0.067 0.000 0.957 126 R CA 0.020 56.184 56.100 0.106 0.000 1.024 126 R CB 0.024 30.371 30.300 0.078 0.000 0.952 126 R HN -0.007 nan 8.270 nan 0.000 0.484 127 K N 1.101 121.532 120.400 0.051 0.000 2.585 127 K HA 0.028 4.348 4.320 -0.000 0.000 0.194 127 K C 0.055 176.676 176.600 0.035 0.000 1.037 127 K CA 0.196 56.500 56.287 0.028 0.000 0.964 127 K CB 0.081 32.584 32.500 0.005 0.000 0.787 127 K HN 0.056 nan 8.250 nan 0.000 0.488 128 A N 0.944 123.799 122.820 0.058 0.000 2.412 128 A HA 0.368 4.688 4.320 -0.000 0.000 0.334 128 A C 0.009 177.625 177.584 0.054 0.000 1.419 128 A CA -0.346 51.727 52.037 0.061 0.000 0.930 128 A CB 0.472 19.528 19.000 0.092 0.000 1.149 128 A HN 0.081 nan 8.150 nan 0.000 0.515 129 S N 0.000 115.723 115.700 0.038 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.219 58.200 0.032 0.000 1.107 129 S CB 0.000 63.216 63.200 0.027 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517