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 3kni_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.573 177.584 -0.019 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 H N -0.230 118.840 119.070 0.000 0.000 2.597 3 H HA 0.767 5.323 4.556 0.000 0.000 0.370 3 H C 0.204 175.532 175.328 0.001 0.000 1.281 3 H CA 0.360 56.408 56.048 0.000 0.000 1.422 3 H CB 0.685 30.447 29.762 0.000 0.000 1.524 3 H HN 0.201 nan 8.280 nan 0.000 0.607 4 K N -0.102 120.387 120.400 0.147 0.000 2.400 4 K HA 0.461 4.781 4.320 0.000 0.000 0.249 4 K C -0.765 175.920 176.600 0.142 0.000 1.069 4 K CA -1.142 55.189 56.287 0.073 0.000 0.965 4 K CB 0.883 33.409 32.500 0.043 0.000 1.365 4 K HN 0.549 nan 8.250 nan 0.000 0.539 5 K N -0.229 120.213 120.400 0.071 0.000 2.502 5 K HA 0.323 4.643 4.320 0.000 0.000 0.257 5 K C -0.668 175.955 176.600 0.038 0.000 0.938 5 K CA -0.750 55.577 56.287 0.066 0.000 0.819 5 K CB 1.811 34.343 32.500 0.053 0.000 1.333 5 K HN 0.837 nan 8.250 nan 0.000 0.434 6 G N 1.429 110.248 108.800 0.032 0.000 2.527 6 G HA2 0.538 4.498 3.960 0.000 0.000 0.248 6 G HA3 0.538 4.498 3.960 0.000 0.000 0.248 6 G C -0.475 174.435 174.900 0.016 0.000 1.231 6 G CA -0.236 44.877 45.100 0.021 0.000 0.838 6 G HN 0.324 nan 8.290 nan 0.000 0.570 7 L N 0.350 121.580 121.223 0.012 0.000 2.359 7 L HA 0.755 5.095 4.340 0.000 0.000 0.256 7 L C 0.769 177.643 176.870 0.008 0.000 1.026 7 L CA -0.917 53.929 54.840 0.010 0.000 0.828 7 L CB 2.135 44.199 42.059 0.008 0.000 1.406 7 L HN 0.733 nan 8.230 nan 0.000 0.413 8 G N -0.564 108.240 108.800 0.007 0.000 2.828 8 G HA2 0.625 4.585 3.960 0.000 0.000 0.244 8 G HA3 0.625 4.585 3.960 0.000 0.000 0.244 8 G C -1.166 173.737 174.900 0.005 0.000 1.365 8 G CA -0.304 44.800 45.100 0.006 0.000 1.041 8 G HN 0.537 nan 8.290 nan 0.000 0.560 9 S N -1.908 113.795 115.700 0.004 0.000 2.607 9 S HA 0.676 5.146 4.470 0.000 0.000 0.303 9 S C -0.413 174.189 174.600 0.004 0.000 1.086 9 S CA -0.428 57.775 58.200 0.004 0.000 0.995 9 S CB 1.824 65.026 63.200 0.004 0.000 1.084 9 S HN 0.498 nan 8.310 nan 0.000 0.507 10 T N 2.688 117.244 114.554 0.004 0.000 2.837 10 T HA 0.427 4.777 4.350 0.000 0.000 0.285 10 T C 0.985 175.687 174.700 0.003 0.000 0.984 10 T CA -0.539 61.563 62.100 0.004 0.000 1.049 10 T CB 1.015 69.885 68.868 0.003 0.000 0.947 10 T HN 0.635 nan 8.240 nan 0.000 0.472 11 R N 1.637 122.139 120.500 0.003 0.000 2.308 11 R HA 0.058 4.398 4.340 0.000 0.000 0.202 11 R C 0.993 177.296 176.300 0.004 0.000 0.898 11 R CA 0.273 56.375 56.100 0.003 0.000 1.046 11 R CB 0.248 30.550 30.300 0.003 0.000 1.026 11 R HN 0.603 nan 8.270 nan 0.000 0.512 12 N N -0.460 118.242 118.700 0.004 0.000 2.392 12 N HA -0.015 4.725 4.740 0.000 0.000 0.177 12 N C 0.845 176.358 175.510 0.004 0.000 1.066 12 N CA 0.224 53.276 53.050 0.004 0.000 0.895 12 N CB -0.164 38.325 38.487 0.004 0.000 0.988 12 N HN -0.052 nan 8.380 nan 0.000 0.457 13 G N 0.628 109.430 108.800 0.004 0.000 2.305 13 G HA2 0.261 4.221 3.960 0.000 0.000 0.281 13 G HA3 0.261 4.221 3.960 0.000 0.000 0.281 13 G C -0.263 174.639 174.900 0.004 0.000 1.085 13 G CA -0.132 44.970 45.100 0.004 0.000 1.211 13 G HN 0.261 nan 8.290 nan 0.000 0.421 14 R N 1.372 121.875 120.500 0.005 0.000 2.833 14 R HA 0.374 4.714 4.340 0.000 0.000 0.259 14 R C -2.303 174.000 176.300 0.005 0.000 1.047 14 R CA -0.727 55.376 56.100 0.005 0.000 0.916 14 R CB 1.949 32.252 30.300 0.005 0.000 1.259 14 R HN 0.640 nan 8.270 nan 0.000 0.482 15 D N -0.233 120.171 120.400 0.006 0.000 2.807 15 D HA 0.176 4.816 4.640 0.000 0.000 0.279 15 D C -1.685 174.619 176.300 0.007 0.000 1.247 15 D CA -0.134 53.870 54.000 0.007 0.000 0.749 15 D CB 1.725 42.529 40.800 0.007 0.000 1.264 15 D HN 0.392 nan 8.370 nan 0.000 0.421 16 S N 0.989 116.694 115.700 0.008 0.000 2.442 16 S HA 0.480 4.950 4.470 0.000 0.000 0.297 16 S C -0.201 174.405 174.600 0.009 0.000 1.131 16 S CA -0.925 57.280 58.200 0.009 0.000 1.092 16 S CB 1.477 64.683 63.200 0.011 0.000 0.998 16 S HN 0.437 nan 8.310 nan 0.000 0.478 17 Q N 3.124 122.929 119.800 0.008 0.000 2.281 17 Q HA 0.348 4.688 4.340 0.000 0.000 0.267 17 Q C 0.285 176.291 176.000 0.010 0.000 1.053 17 Q CA -0.131 55.677 55.803 0.009 0.000 0.905 17 Q CB 0.107 28.849 28.738 0.007 0.000 1.195 17 Q HN 1.012 nan 8.270 nan 0.000 0.398 18 A N 4.436 127.263 122.820 0.012 0.000 2.587 18 A HA -0.151 4.169 4.320 0.000 0.000 0.243 18 A C 0.451 178.044 177.584 0.014 0.000 0.998 18 A CA 0.570 52.616 52.037 0.014 0.000 0.872 18 A CB 0.128 19.136 19.000 0.014 0.000 0.859 18 A HN 0.738 nan 8.150 nan 0.000 0.458 19 K N 1.429 121.839 120.400 0.017 0.000 2.358 19 K HA 0.108 4.428 4.320 0.000 0.000 0.197 19 K C 0.418 177.029 176.600 0.018 0.000 1.025 19 K CA 0.203 56.501 56.287 0.018 0.000 1.104 19 K CB 0.143 32.657 32.500 0.023 0.000 0.855 19 K HN 0.768 nan 8.250 nan 0.000 0.531 20 R N 1.317 121.828 120.500 0.018 0.000 3.158 20 R HA -0.184 4.156 4.340 0.000 0.000 0.244 20 R C -0.150 176.162 176.300 0.019 0.000 0.900 20 R CA 0.286 56.397 56.100 0.018 0.000 0.618 20 R CB -2.177 28.131 30.300 0.013 0.000 1.061 20 R HN 0.172 nan 8.270 nan 0.000 0.471 21 L N -0.321 120.918 121.223 0.025 0.000 2.488 21 L HA 0.710 5.050 4.340 0.000 0.000 0.249 21 L C 1.325 178.211 176.870 0.028 0.000 1.151 21 L CA 0.244 55.101 54.840 0.028 0.000 0.806 21 L CB 1.061 43.144 42.059 0.039 0.000 1.261 21 L HN 0.563 nan 8.230 nan 0.000 0.484 22 G N -0.877 107.937 108.800 0.023 0.000 2.408 22 G HA2 -0.028 3.932 3.960 0.000 0.000 0.682 22 G HA3 -0.028 3.932 3.960 0.000 0.000 0.682 22 G C -1.087 173.784 174.900 -0.049 0.000 1.303 22 G CA -0.892 44.219 45.100 0.019 0.000 0.966 22 G HN 0.404 nan 8.290 nan 0.000 0.560 23 V N 0.840 120.705 119.914 -0.081 0.000 3.178 23 V HA 0.316 4.436 4.120 0.000 0.000 0.306 23 V C 1.108 177.080 176.094 -0.203 0.000 1.107 23 V CA 0.852 63.033 62.300 -0.199 0.000 1.195 23 V CB 1.343 33.092 31.823 -0.124 0.000 0.993 23 V HN 0.809 nan 8.190 nan 0.000 0.493 24 K N 1.551 121.780 120.400 -0.285 0.000 2.521 24 K HA 0.313 4.633 4.320 0.000 0.000 0.213 24 K C 0.171 176.546 176.600 -0.375 0.000 1.223 24 K CA -0.052 56.073 56.287 -0.270 0.000 1.013 24 K CB 0.782 33.196 32.500 -0.144 0.000 1.017 24 K HN 0.463 nan 8.250 nan 0.000 0.591 25 R N -0.239 119.982 120.500 -0.464 0.000 2.808 25 R HA 0.459 4.799 4.340 0.000 0.000 0.272 25 R C -0.958 175.085 176.300 -0.429 0.000 0.995 25 R CA -0.665 55.209 56.100 -0.376 0.000 0.917 25 R CB 0.996 31.213 30.300 -0.140 0.000 1.217 25 R HN -0.102 nan 8.270 nan 0.000 0.471 26 Y N -0.309 120.083 120.300 0.153 0.000 2.562 26 Y HA 0.273 4.823 4.550 -0.000 0.000 0.343 26 Y C 0.666 176.691 175.900 0.208 0.000 1.025 26 Y CA -1.039 57.151 58.100 0.150 0.000 1.082 26 Y CB 1.639 40.081 38.460 -0.030 0.000 1.264 26 Y HN 0.520 nan 8.280 nan 0.000 0.478 27 E N 0.903 121.333 120.200 0.383 0.000 2.652 27 E HA 0.160 4.510 4.350 0.000 0.000 0.255 27 E C 0.874 177.587 176.600 0.188 0.000 0.952 27 E CA 1.571 58.161 56.400 0.317 0.000 0.947 27 E CB -0.126 29.680 29.700 0.177 0.000 0.912 27 E HN 0.897 nan 8.360 nan 0.000 0.489 28 G N 3.551 112.450 108.800 0.165 0.000 2.176 28 G HA2 -0.288 3.672 3.960 0.000 0.000 0.232 28 G HA3 -0.288 3.672 3.960 0.000 0.000 0.232 28 G C -0.074 174.886 174.900 0.101 0.000 0.986 28 G CA 0.141 45.307 45.100 0.110 0.000 0.643 28 G HN 0.569 nan 8.290 nan 0.000 0.522 29 Q N 0.889 120.762 119.800 0.121 0.000 2.331 29 Q HA 0.504 4.844 4.340 0.000 0.000 0.257 29 Q C 0.628 176.668 176.000 0.067 0.000 0.957 29 Q CA -0.484 55.374 55.803 0.092 0.000 0.923 29 Q CB 2.278 31.074 28.738 0.097 0.000 1.212 29 Q HN 0.549 nan 8.270 nan 0.000 0.443 30 V N 1.794 121.739 119.914 0.051 0.000 2.585 30 V HA 0.241 4.361 4.120 0.000 0.000 0.296 30 V C 0.602 176.715 176.094 0.031 0.000 1.035 30 V CA -0.357 61.967 62.300 0.039 0.000 1.084 30 V CB -0.183 31.660 31.823 0.032 0.000 0.953 30 V HN 0.558 nan 8.190 nan 0.000 0.483 31 V N 2.462 122.392 119.914 0.027 0.000 3.221 31 V HA 0.820 4.940 4.120 0.000 0.000 0.305 31 V C -0.307 175.799 176.094 0.021 0.000 1.263 31 V CA -1.341 60.971 62.300 0.020 0.000 1.048 31 V CB 2.209 34.041 31.823 0.014 0.000 1.203 31 V HN 0.935 nan 8.190 nan 0.000 0.476 32 R N 0.167 120.681 120.500 0.022 0.000 2.673 32 R HA 0.750 5.090 4.340 0.000 0.000 0.281 32 R C -0.567 175.755 176.300 0.037 0.000 0.991 32 R CA -0.287 55.828 56.100 0.025 0.000 0.896 32 R CB 2.073 32.385 30.300 0.020 0.000 1.201 32 R HN 1.190 nan 8.270 nan 0.000 0.457 33 A N 0.996 123.841 122.820 0.042 0.000 2.565 33 A HA 0.389 4.709 4.320 0.000 0.000 0.237 33 A C 1.267 178.893 177.584 0.069 0.000 1.053 33 A CA 1.440 53.517 52.037 0.066 0.000 0.755 33 A CB -0.338 18.697 19.000 0.059 0.000 0.980 33 A HN 1.026 nan 8.150 nan 0.000 0.506 34 G N 2.232 111.103 108.800 0.119 0.000 2.659 34 G HA2 -0.219 3.741 3.960 0.000 0.000 0.202 34 G HA3 -0.219 3.741 3.960 0.000 0.000 0.202 34 G C 0.291 175.246 174.900 0.091 0.000 1.186 34 G CA 0.036 45.178 45.100 0.070 0.000 0.783 34 G HN 0.956 nan 8.290 nan 0.000 0.521 35 N N 1.706 120.451 118.700 0.076 0.000 2.098 35 N HA 0.270 5.010 4.740 0.000 0.000 0.268 35 N C 0.430 176.005 175.510 0.107 0.000 1.238 35 N CA 1.169 54.254 53.050 0.058 0.000 0.822 35 N CB 0.318 38.824 38.487 0.033 0.000 1.063 35 N HN 1.126 nan 8.380 nan 0.000 0.471 36 I N -1.108 119.499 120.570 0.061 0.000 2.566 36 I HA 0.349 4.519 4.170 0.000 0.000 0.303 36 I C 0.306 176.423 176.117 -0.001 0.000 0.983 36 I CA -0.159 61.190 61.300 0.081 0.000 1.235 36 I CB 0.999 39.022 38.000 0.039 0.000 1.386 36 I HN 0.476 nan 8.210 nan 0.000 0.494 37 L N 4.313 125.508 121.223 -0.047 0.000 2.840 37 L HA 0.512 4.852 4.340 0.000 0.000 0.249 37 L C -0.215 176.536 176.870 -0.198 0.000 1.119 37 L CA 0.079 54.838 54.840 -0.136 0.000 0.930 37 L CB 0.634 42.584 42.059 -0.181 0.000 1.295 37 L HN 0.504 nan 8.230 nan 0.000 0.534 38 V N 0.606 120.425 119.914 -0.159 0.000 2.852 38 V HA 0.414 4.534 4.120 0.000 0.000 0.300 38 V C -1.017 175.031 176.094 -0.076 0.000 1.205 38 V CA -0.738 61.451 62.300 -0.185 0.000 0.940 38 V CB 2.682 34.301 31.823 -0.340 0.000 1.047 38 V HN 0.041 nan 8.190 nan 0.000 0.429 39 R N 3.860 124.331 120.500 -0.048 0.000 2.460 39 R HA 0.828 5.168 4.340 0.000 0.000 0.303 39 R C -0.753 175.567 176.300 0.033 0.000 0.968 39 R CA -0.499 55.607 56.100 0.011 0.000 0.889 39 R CB 2.015 32.322 30.300 0.011 0.000 1.123 39 R HN 0.943 nan 8.270 nan 0.000 0.455 40 Q N 0.328 120.173 119.800 0.076 0.000 2.594 40 Q HA 0.394 4.734 4.340 0.000 0.000 0.278 40 Q C -0.365 175.707 176.000 0.120 0.000 0.961 40 Q CA -0.966 54.887 55.803 0.083 0.000 0.844 40 Q CB 1.118 29.906 28.738 0.082 0.000 1.475 40 Q HN 0.210 nan 8.270 nan 0.000 0.389 41 R N 0.645 121.197 120.500 0.087 0.000 2.087 41 R HA 0.264 4.604 4.340 0.000 0.000 0.216 41 R C 1.170 177.508 176.300 0.064 0.000 1.114 41 R CA 1.307 57.494 56.100 0.145 0.000 1.002 41 R CB -0.516 29.841 30.300 0.095 0.000 0.903 41 R HN 0.631 nan 8.270 nan 0.000 0.445 42 G N -0.767 107.937 108.800 -0.159 0.000 2.829 42 G HA2 0.220 4.180 3.960 0.000 0.000 0.173 42 G HA3 0.220 4.180 3.960 0.000 0.000 0.173 42 G C -0.707 173.688 174.900 -0.840 0.000 1.476 42 G CA 0.020 44.847 45.100 -0.455 0.000 1.072 42 G HN 0.163 nan 8.290 nan 0.000 0.577 43 T N -0.446 113.723 114.554 -0.642 0.000 3.226 43 T HA 0.378 4.728 4.350 0.000 0.000 0.378 43 T C 0.804 175.336 174.700 -0.280 0.000 1.380 43 T CA -0.535 61.261 62.100 -0.507 0.000 1.396 43 T CB -0.063 68.497 68.868 -0.512 0.000 1.044 43 T HN 0.559 nan 8.240 nan 0.000 0.586 44 R N 2.498 122.891 120.500 -0.178 0.000 2.393 44 R HA 0.433 4.773 4.340 0.000 0.000 0.244 44 R C -0.687 175.422 176.300 -0.319 0.000 0.920 44 R CA -0.260 55.719 56.100 -0.202 0.000 1.076 44 R CB 0.176 30.394 30.300 -0.136 0.000 1.119 44 R HN 0.359 nan 8.270 nan 0.000 0.524 45 F N 1.389 121.223 119.950 -0.193 0.000 2.787 45 F HA 0.392 4.919 4.527 -0.000 0.000 0.340 45 F C -0.535 175.079 175.800 -0.308 0.000 1.232 45 F CA -0.946 56.924 58.000 -0.216 0.000 1.051 45 F CB 1.971 40.882 39.000 -0.148 0.000 1.330 45 F HN -0.198 nan 8.300 nan 0.000 0.522 46 K N 3.964 124.156 120.400 -0.346 0.000 2.090 46 K HA 0.436 4.756 4.320 0.000 0.000 0.249 46 K C -2.600 173.786 176.600 -0.357 0.000 0.995 46 K CA -1.846 54.174 56.287 -0.445 0.000 0.914 46 K CB 0.734 32.733 32.500 -0.835 0.000 1.057 46 K HN 0.178 nan 8.250 nan 0.000 0.462 47 P HA 0.012 nan 4.420 nan 0.000 0.276 47 P C -0.333 176.918 177.300 -0.081 0.000 1.253 47 P CA 0.023 63.020 63.100 -0.170 0.000 0.766 47 P CB 1.087 32.705 31.700 -0.138 0.000 0.845 48 G N 4.585 113.286 108.800 -0.165 0.000 2.928 48 G HA2 0.184 4.144 3.960 0.000 0.000 0.163 48 G HA3 0.184 4.144 3.960 0.000 0.000 0.163 48 G C -0.410 174.566 174.900 0.127 0.000 1.573 48 G CA -0.533 44.476 45.100 -0.152 0.000 1.084 48 G HN 0.395 nan 8.290 nan 0.000 0.569 49 K N 0.957 121.638 120.400 0.470 0.000 2.205 49 K HA 0.230 4.550 4.320 0.000 0.000 0.279 49 K C -0.296 176.365 176.600 0.102 0.000 1.027 49 K CA -0.277 56.150 56.287 0.234 0.000 0.932 49 K CB 0.682 33.285 32.500 0.172 0.000 1.032 49 K HN 0.387 nan 8.250 nan 0.000 0.466 50 N N 0.211 118.926 118.700 0.025 0.000 2.735 50 N HA -0.161 4.579 4.740 0.000 0.000 0.248 50 N C -1.452 174.000 175.510 -0.097 0.000 1.083 50 N CA 0.622 53.659 53.050 -0.023 0.000 0.703 50 N CB -1.032 37.456 38.487 0.002 0.000 1.005 50 N HN 0.192 nan 8.380 nan 0.000 0.550 51 V N -0.363 119.458 119.914 -0.156 0.000 2.525 51 V HA 0.727 4.847 4.120 0.000 0.000 0.299 51 V C 0.804 176.634 176.094 -0.439 0.000 1.034 51 V CA -0.571 61.549 62.300 -0.300 0.000 0.863 51 V CB 2.008 33.685 31.823 -0.243 0.000 0.999 51 V HN 0.289 nan 8.190 nan 0.000 0.423 52 G N 4.089 112.326 108.800 -0.938 0.000 2.410 52 G HA2 0.748 4.708 3.960 0.000 0.000 0.330 52 G HA3 0.748 4.708 3.960 0.000 0.000 0.330 52 G C -0.765 173.582 174.900 -0.920 0.000 1.142 52 G CA -0.694 43.716 45.100 -1.149 0.000 0.902 52 G HN 0.797 nan 8.290 nan 0.000 0.491 53 M N 2.150 121.640 119.600 -0.183 0.000 2.263 53 M HA 0.683 5.163 4.480 0.000 0.000 0.295 53 M C -0.190 176.249 176.300 0.232 0.000 1.028 53 M CA -0.582 54.772 55.300 0.090 0.000 0.921 53 M CB 2.089 34.720 32.600 0.052 0.000 1.601 53 M HN 0.630 nan 8.290 nan 0.000 0.440 54 G N 2.775 111.730 108.800 0.258 0.000 2.461 54 G HA2 0.461 4.421 3.960 0.000 0.000 0.329 54 G HA3 0.461 4.421 3.960 0.000 0.000 0.329 54 G C 0.145 175.028 174.900 -0.029 0.000 1.170 54 G CA -1.008 44.161 45.100 0.115 0.000 0.935 54 G HN 1.040 nan 8.290 nan 0.000 0.492 55 R N 0.198 120.643 120.500 -0.091 0.000 2.370 55 R HA -0.278 4.062 4.340 0.000 0.000 0.268 55 R C 1.364 177.452 176.300 -0.355 0.000 1.131 55 R CA 2.313 58.293 56.100 -0.200 0.000 0.997 55 R CB -0.374 29.846 30.300 -0.134 0.000 0.888 55 R HN 0.595 nan 8.270 nan 0.000 0.484 56 D N -1.485 118.774 120.400 -0.235 0.000 2.339 56 D HA -0.039 4.601 4.640 0.000 0.000 0.217 56 D C 0.137 176.385 176.300 -0.087 0.000 1.050 56 D CA -0.093 53.787 54.000 -0.201 0.000 0.856 56 D CB 0.098 40.872 40.800 -0.043 0.000 0.922 56 D HN 0.340 nan 8.370 nan 0.000 0.518 57 F N -0.968 118.997 119.950 0.025 0.000 2.079 57 F HA -0.184 4.343 4.527 -0.000 0.000 0.348 57 F C 0.223 176.040 175.800 0.027 0.000 0.575 57 F CA 0.108 58.121 58.000 0.021 0.000 1.981 57 F CB -2.522 36.486 39.000 0.013 0.000 2.621 57 F HN -0.178 nan 8.300 nan 0.000 0.259 58 T N 3.763 118.427 114.554 0.182 0.000 2.831 58 T HA 0.299 4.649 4.350 0.000 0.000 0.291 58 T C 0.631 175.436 174.700 0.175 0.000 0.981 58 T CA 0.158 62.346 62.100 0.146 0.000 1.174 58 T CB 0.339 69.274 68.868 0.113 0.000 0.929 58 T HN 0.106 nan 8.240 nan 0.000 0.532 59 L N 5.703 126.973 121.223 0.078 0.000 2.305 59 L HA 0.578 4.918 4.340 0.000 0.000 0.281 59 L C -0.239 176.647 176.870 0.026 0.000 1.085 59 L CA -0.612 54.213 54.840 -0.025 0.000 0.813 59 L CB 0.415 42.397 42.059 -0.129 0.000 1.157 59 L HN 0.681 nan 8.230 nan 0.000 0.436 60 F N 1.680 121.595 119.950 -0.059 0.000 2.596 60 F HA 0.779 5.306 4.527 0.000 0.000 0.311 60 F C -0.260 175.512 175.800 -0.047 0.000 1.116 60 F CA -1.185 56.781 58.000 -0.055 0.000 0.957 60 F CB 0.877 39.853 39.000 -0.040 0.000 1.250 60 F HN 0.426 nan 8.300 nan 0.000 0.444 61 A N 3.483 126.304 122.820 0.002 0.000 2.462 61 A HA 0.513 4.833 4.320 0.000 0.000 0.243 61 A C 0.304 177.939 177.584 0.085 0.000 1.076 61 A CA -0.405 51.610 52.037 -0.037 0.000 0.773 61 A CB 0.299 19.301 19.000 0.003 0.000 1.010 61 A HN 1.010 nan 8.150 nan 0.000 0.493 62 L N 1.920 123.147 121.223 0.007 0.000 2.513 62 L HA 0.215 4.555 4.340 0.000 0.000 0.222 62 L C 0.186 177.099 176.870 0.071 0.000 1.096 62 L CA 0.366 55.258 54.840 0.087 0.000 0.857 62 L CB -0.099 41.976 42.059 0.026 0.000 1.026 62 L HN 0.673 nan 8.230 nan 0.000 0.469 63 V N -5.731 114.209 119.914 0.043 0.000 3.120 63 V HA 0.491 4.611 4.120 0.000 0.000 0.303 63 V C -1.445 174.666 176.094 0.029 0.000 1.238 63 V CA -1.237 61.085 62.300 0.035 0.000 1.008 63 V CB 1.824 33.663 31.823 0.026 0.000 1.064 63 V HN -0.177 nan 8.190 nan 0.000 0.434 64 D N 1.634 122.051 120.400 0.027 0.000 2.455 64 D HA 0.635 5.275 4.640 0.000 0.000 0.241 64 D C 0.531 176.844 176.300 0.022 0.000 1.138 64 D CA 2.036 56.050 54.000 0.024 0.000 0.877 64 D CB 1.152 41.965 40.800 0.021 0.000 1.187 64 D HN 1.410 nan 8.370 nan 0.000 0.451 65 G N -0.378 108.436 108.800 0.023 0.000 2.321 65 G HA2 0.316 4.276 3.960 0.000 0.000 0.298 65 G HA3 0.316 4.276 3.960 0.000 0.000 0.298 65 G C -1.307 173.612 174.900 0.031 0.000 1.385 65 G CA -0.881 44.234 45.100 0.025 0.000 0.856 65 G HN 0.360 nan 8.290 nan 0.000 0.584 66 V N -0.032 119.905 119.914 0.038 0.000 2.732 66 V HA 0.535 4.655 4.120 0.000 0.000 0.297 66 V C 0.950 177.082 176.094 0.063 0.000 1.060 66 V CA -0.600 61.731 62.300 0.052 0.000 1.038 66 V CB 1.309 33.167 31.823 0.057 0.000 1.003 66 V HN 0.706 nan 8.190 nan 0.000 0.481 67 V N 3.275 123.237 119.914 0.081 0.000 2.904 67 V HA 0.593 4.713 4.120 0.000 0.000 0.305 67 V C -0.006 176.194 176.094 0.176 0.000 1.067 67 V CA -0.411 61.944 62.300 0.091 0.000 1.044 67 V CB 1.287 33.164 31.823 0.091 0.000 1.050 67 V HN 1.132 nan 8.190 nan 0.000 0.475 68 E N 1.346 121.662 120.200 0.194 0.000 2.400 68 E HA 0.431 4.782 4.350 0.000 0.000 0.285 68 E C -1.938 174.867 176.600 0.340 0.000 1.005 68 E CA -0.692 55.913 56.400 0.342 0.000 0.816 68 E CB 1.348 31.189 29.700 0.236 0.000 1.220 68 E HN 0.247 nan 8.360 nan 0.000 0.426 69 F N 1.058 121.110 119.950 0.169 0.000 2.355 69 F HA 0.633 5.160 4.527 -0.000 0.000 0.340 69 F C 0.847 176.781 175.800 0.223 0.000 1.067 69 F CA -0.392 57.728 58.000 0.199 0.000 1.116 69 F CB 0.848 39.982 39.000 0.224 0.000 1.582 69 F HN 0.722 nan 8.300 nan 0.000 0.512 70 Q N -0.863 119.185 119.800 0.413 0.000 2.894 70 Q HA 0.271 4.611 4.340 0.000 0.000 0.328 70 Q C -2.296 173.841 176.000 0.229 0.000 0.807 70 Q CA -0.552 55.425 55.803 0.292 0.000 0.831 70 Q CB 1.902 30.831 28.738 0.317 0.000 1.389 70 Q HN 0.553 nan 8.270 nan 0.000 0.489 71 D N 0.417 120.920 120.400 0.173 0.000 3.443 71 D HA 0.078 4.718 4.640 0.000 0.000 0.243 71 D C -1.225 175.132 176.300 0.096 0.000 1.446 71 D CA -0.122 53.949 54.000 0.119 0.000 0.880 71 D CB 0.522 41.364 40.800 0.070 0.000 1.470 71 D HN 0.441 nan 8.370 nan 0.000 0.658 72 R N 1.523 122.092 120.500 0.115 0.000 3.491 72 R HA 0.350 4.690 4.340 0.000 0.000 0.186 72 R C 1.323 177.652 176.300 0.048 0.000 1.737 72 R CA 0.790 56.912 56.100 0.037 0.000 1.218 72 R CB -0.850 29.408 30.300 -0.070 0.000 1.301 72 R HN 0.562 nan 8.270 nan 0.000 0.703 73 G N 1.993 110.814 108.800 0.035 0.000 2.546 73 G HA2 -0.388 3.572 3.960 0.000 0.000 0.346 73 G HA3 -0.388 3.572 3.960 0.000 0.000 0.346 73 G C 0.101 175.017 174.900 0.027 0.000 1.334 73 G CA -0.178 44.936 45.100 0.023 0.000 0.925 73 G HN 0.669 nan 8.290 nan 0.000 0.537 74 R N -0.168 120.341 120.500 0.015 0.000 4.874 74 R HA 0.233 4.573 4.340 0.000 0.000 0.173 74 R C 0.692 177.007 176.300 0.025 0.000 2.034 74 R CA 0.177 56.283 56.100 0.011 0.000 1.630 74 R CB -0.579 29.722 30.300 0.003 0.000 1.372 74 R HN 0.342 nan 8.270 nan 0.000 0.843 75 L N -0.231 121.025 121.223 0.054 0.000 3.483 75 L HA 0.227 4.567 4.340 0.000 0.000 0.327 75 L C 0.010 176.994 176.870 0.189 0.000 1.318 75 L CA -0.210 54.691 54.840 0.100 0.000 0.979 75 L CB 0.790 42.904 42.059 0.091 0.000 1.404 75 L HN 0.625 nan 8.230 nan 0.000 0.615 76 G N 1.416 110.263 108.800 0.080 0.000 2.785 76 G HA2 -0.243 3.717 3.960 0.000 0.000 0.685 76 G HA3 -0.243 3.717 3.960 0.000 0.000 0.685 76 G C -0.599 174.350 174.900 0.081 0.000 1.480 76 G CA -0.653 44.444 45.100 -0.006 0.000 0.915 76 G HN 0.349 nan 8.290 nan 0.000 0.576 77 R N -0.015 120.423 120.500 -0.104 0.000 2.349 77 R HA 0.574 4.914 4.340 0.000 0.000 0.299 77 R C -0.815 175.460 176.300 -0.043 0.000 1.027 77 R CA -0.475 55.615 56.100 -0.016 0.000 0.958 77 R CB 0.907 31.067 30.300 -0.233 0.000 1.047 77 R HN 0.470 nan 8.270 nan 0.000 0.468 78 Y N 0.520 120.800 120.300 -0.034 0.000 2.409 78 Y HA 0.351 4.901 4.550 0.000 0.000 0.339 78 Y C 0.021 175.763 175.900 -0.265 0.000 1.033 78 Y CA -1.049 56.958 58.100 -0.155 0.000 1.094 78 Y CB 1.739 40.062 38.460 -0.228 0.000 1.210 78 Y HN 0.192 nan 8.280 nan 0.000 0.456 79 V N 4.535 124.271 119.914 -0.298 0.000 2.394 79 V HA 0.351 4.471 4.120 0.000 0.000 0.282 79 V C -0.264 175.520 176.094 -0.516 0.000 1.031 79 V CA -0.647 61.373 62.300 -0.467 0.000 0.881 79 V CB 0.613 32.122 31.823 -0.523 0.000 0.982 79 V HN 0.735 nan 8.190 nan 0.000 0.451 80 H N 2.889 121.890 119.070 -0.115 0.000 2.710 80 H HA 0.633 5.189 4.556 0.000 0.000 0.361 80 H C -0.901 174.391 175.328 -0.060 0.000 1.175 80 H CA -0.664 55.354 56.048 -0.051 0.000 1.206 80 H CB 2.486 32.252 29.762 0.006 0.000 1.750 80 H HN 0.366 nan 8.280 nan 0.000 0.553 81 V N 2.394 122.377 119.914 0.114 0.000 2.383 81 V HA 0.159 4.279 4.120 0.000 0.000 0.261 81 V C 0.372 176.497 176.094 0.052 0.000 0.987 81 V CA -0.865 61.465 62.300 0.051 0.000 0.853 81 V CB -0.048 31.779 31.823 0.007 0.000 1.095 81 V HN 0.615 nan 8.190 nan 0.000 0.461 82 R N 3.356 123.889 120.500 0.056 0.000 2.484 82 R HA 0.322 4.662 4.340 0.000 0.000 0.293 82 R C -2.400 173.916 176.300 0.027 0.000 1.023 82 R CA -0.800 55.318 56.100 0.030 0.000 1.037 82 R CB 0.445 30.760 30.300 0.025 0.000 0.951 82 R HN 0.328 nan 8.270 nan 0.000 0.418 83 P HA 0.157 nan 4.420 nan 0.000 0.318 83 P C -0.766 176.545 177.300 0.017 0.000 1.309 83 P CA -0.403 62.708 63.100 0.018 0.000 0.736 83 P CB 0.489 32.197 31.700 0.014 0.000 1.440 84 L N -3.870 117.363 121.223 0.016 0.000 2.341 84 L HA 0.865 5.205 4.340 0.000 0.000 0.254 84 L C -0.027 176.850 176.870 0.011 0.000 1.040 84 L CA -1.467 53.381 54.840 0.015 0.000 0.837 84 L CB -0.046 42.023 42.059 0.017 0.000 1.425 84 L HN 0.363 nan 8.230 nan 0.000 0.414 85 A N 0.000 122.826 122.820 0.010 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.042 52.037 0.009 0.000 0.836 85 A CB 0.000 19.004 19.000 0.007 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486