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 3knm_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 0.000 177.653 177.584 0.115 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 H N 1.080 120.150 119.070 0.000 0.000 2.640 3 H HA 0.338 4.894 4.556 -0.000 0.000 0.297 3 H C -0.225 175.104 175.328 0.000 0.000 1.073 3 H CA -0.163 55.885 56.048 0.000 0.000 1.305 3 H CB 1.003 30.766 29.762 0.000 0.000 1.404 3 H HN 0.273 nan 8.280 nan 0.000 0.459 4 K N 4.968 125.430 120.400 0.104 0.000 2.264 4 K HA 0.125 4.445 4.320 0.000 0.000 0.277 4 K C -0.289 176.325 176.600 0.023 0.000 1.067 4 K CA -0.858 55.459 56.287 0.050 0.000 0.900 4 K CB 0.421 32.941 32.500 0.035 0.000 1.124 4 K HN 0.420 nan 8.250 nan 0.000 0.469 5 K N 2.108 122.522 120.400 0.023 0.000 2.469 5 K HA 0.013 4.333 4.320 0.000 0.000 0.274 5 K C 0.445 177.046 176.600 0.001 0.000 0.983 5 K CA 0.092 56.384 56.287 0.008 0.000 0.974 5 K CB 0.694 33.202 32.500 0.013 0.000 0.913 5 K HN 0.864 nan 8.250 nan 0.000 0.493 6 G N 2.329 111.125 108.800 -0.006 0.000 2.406 6 G HA2 0.379 4.339 3.960 0.000 0.000 0.251 6 G HA3 0.379 4.339 3.960 0.000 0.000 0.251 6 G C -0.441 174.458 174.900 -0.002 0.000 1.271 6 G CA -0.371 44.725 45.100 -0.006 0.000 0.859 6 G HN 0.293 nan 8.290 nan 0.000 0.540 7 L N 1.162 122.384 121.223 -0.001 0.000 2.256 7 L HA 0.878 5.218 4.340 0.000 0.000 0.261 7 L C 0.972 177.842 176.870 -0.001 0.000 1.022 7 L CA -0.416 54.424 54.840 -0.000 0.000 0.828 7 L CB 1.740 43.800 42.059 0.002 0.000 1.374 7 L HN 0.700 nan 8.230 nan 0.000 0.436 8 G N -1.394 107.406 108.800 -0.000 0.000 3.212 8 G HA2 0.674 4.634 3.960 0.000 0.000 0.188 8 G HA3 0.674 4.634 3.960 0.000 0.000 0.188 8 G C -1.314 173.586 174.900 0.000 0.000 1.254 8 G CA -0.123 44.977 45.100 -0.000 0.000 0.957 8 G HN 0.557 nan 8.290 nan 0.000 0.596 9 S N -2.288 113.412 115.700 0.000 0.000 2.704 9 S HA 0.765 5.235 4.470 0.000 0.000 0.296 9 S C -0.548 174.053 174.600 0.001 0.000 1.138 9 S CA -0.417 57.783 58.200 0.000 0.000 0.875 9 S CB 1.663 64.863 63.200 0.000 0.000 1.151 9 S HN 0.634 nan 8.310 nan 0.000 0.500 10 T N 1.550 116.104 114.554 0.001 0.000 2.952 10 T HA 0.504 4.854 4.350 0.000 0.000 0.286 10 T C 0.606 175.307 174.700 0.001 0.000 1.024 10 T CA -0.723 61.378 62.100 0.001 0.000 1.029 10 T CB 1.316 70.185 68.868 0.001 0.000 1.094 10 T HN 0.633 nan 8.240 nan 0.000 0.515 11 R N 0.041 120.542 120.500 0.001 0.000 2.404 11 R HA 0.249 4.589 4.340 0.000 0.000 0.237 11 R C 0.876 177.177 176.300 0.001 0.000 0.907 11 R CA -0.071 56.030 56.100 0.001 0.000 1.063 11 R CB 0.287 30.587 30.300 0.001 0.000 1.134 11 R HN 0.563 nan 8.270 nan 0.000 0.529 12 N N 0.320 119.021 118.700 0.002 0.000 2.483 12 N HA 0.160 4.900 4.740 0.000 0.000 0.271 12 N C 0.603 176.114 175.510 0.002 0.000 1.350 12 N CA 0.145 53.196 53.050 0.002 0.000 0.886 12 N CB 0.001 38.489 38.487 0.002 0.000 1.106 12 N HN 0.049 nan 8.380 nan 0.000 0.441 13 G N 0.322 109.123 108.800 0.002 0.000 2.249 13 G HA2 -0.297 3.663 3.960 0.000 0.000 0.273 13 G HA3 -0.297 3.663 3.960 0.000 0.000 0.273 13 G C -0.262 174.639 174.900 0.002 0.000 1.036 13 G CA 0.506 45.607 45.100 0.002 0.000 0.824 13 G HN 0.362 nan 8.290 nan 0.000 0.504 14 R N -0.820 119.682 120.500 0.002 0.000 2.912 14 R HA 0.839 5.179 4.340 0.000 0.000 0.262 14 R C -0.860 175.441 176.300 0.003 0.000 1.057 14 R CA -0.861 55.240 56.100 0.002 0.000 0.981 14 R CB 1.772 32.073 30.300 0.002 0.000 1.201 14 R HN 0.190 nan 8.270 nan 0.000 0.484 15 D N -1.197 119.204 120.400 0.003 0.000 2.993 15 D HA 0.118 4.758 4.640 0.000 0.000 0.284 15 D C -1.659 174.643 176.300 0.003 0.000 1.172 15 D CA -0.311 53.691 54.000 0.003 0.000 0.729 15 D CB 1.839 42.642 40.800 0.004 0.000 1.270 15 D HN 0.343 nan 8.370 nan 0.000 0.436 16 S N 0.657 116.359 115.700 0.003 0.000 2.552 16 S HA 0.387 4.857 4.470 0.000 0.000 0.314 16 S C -0.862 173.740 174.600 0.003 0.000 1.099 16 S CA -0.802 57.400 58.200 0.002 0.000 1.070 16 S CB 1.360 64.561 63.200 0.002 0.000 0.998 16 S HN 0.335 nan 8.310 nan 0.000 0.474 17 Q N 2.080 121.882 119.800 0.002 0.000 2.308 17 Q HA 0.378 4.718 4.340 0.000 0.000 0.313 17 Q C 0.272 176.275 176.000 0.005 0.000 1.075 17 Q CA -0.066 55.739 55.803 0.003 0.000 0.995 17 Q CB -0.204 28.535 28.738 0.002 0.000 1.107 17 Q HN 0.640 nan 8.270 nan 0.000 0.380 18 A N 3.259 126.083 122.820 0.007 0.000 2.609 18 A HA -0.019 4.301 4.320 0.000 0.000 0.232 18 A C 0.367 177.956 177.584 0.008 0.000 1.041 18 A CA -0.107 51.936 52.037 0.010 0.000 0.753 18 A CB 0.240 19.248 19.000 0.012 0.000 0.966 18 A HN 0.689 nan 8.150 nan 0.000 0.510 19 K N 1.579 121.986 120.400 0.010 0.000 2.404 19 K HA 0.057 4.377 4.320 0.000 0.000 0.194 19 K C 0.044 176.651 176.600 0.012 0.000 1.023 19 K CA 0.159 56.451 56.287 0.008 0.000 1.094 19 K CB -0.033 32.471 32.500 0.007 0.000 0.841 19 K HN 0.783 nan 8.250 nan 0.000 0.523 20 R N 1.266 121.775 120.500 0.016 0.000 2.728 20 R HA -0.179 4.161 4.340 0.000 0.000 0.283 20 R C -0.342 175.972 176.300 0.022 0.000 0.956 20 R CA 0.281 56.393 56.100 0.019 0.000 0.785 20 R CB -2.351 27.956 30.300 0.013 0.000 2.035 20 R HN 0.143 nan 8.270 nan 0.000 0.510 21 L N 0.450 121.693 121.223 0.034 0.000 2.492 21 L HA 0.843 5.183 4.340 0.000 0.000 0.263 21 L C 1.312 178.213 176.870 0.052 0.000 1.062 21 L CA -0.123 54.743 54.840 0.043 0.000 0.817 21 L CB 1.396 43.489 42.059 0.057 0.000 1.441 21 L HN 0.741 nan 8.230 nan 0.000 0.493 22 G N -1.001 107.838 108.800 0.065 0.000 2.373 22 G HA2 -0.049 3.911 3.960 0.000 0.000 0.634 22 G HA3 -0.049 3.911 3.960 0.000 0.000 0.634 22 G C -1.352 173.554 174.900 0.011 0.000 1.267 22 G CA -0.929 44.217 45.100 0.076 0.000 1.008 22 G HN 0.367 nan 8.290 nan 0.000 0.497 23 V N 1.820 121.728 119.914 -0.011 0.000 2.470 23 V HA 0.291 4.411 4.120 0.000 0.000 0.276 23 V C 1.162 177.104 176.094 -0.254 0.000 1.040 23 V CA 0.294 62.509 62.300 -0.142 0.000 1.008 23 V CB 1.421 33.196 31.823 -0.081 0.000 0.990 23 V HN 0.694 nan 8.190 nan 0.000 0.477 24 K N 3.522 123.781 120.400 -0.236 0.000 2.323 24 K HA 0.237 4.557 4.320 0.000 0.000 0.197 24 K C 0.521 176.916 176.600 -0.341 0.000 1.043 24 K CA 0.311 56.452 56.287 -0.242 0.000 0.997 24 K CB 0.284 32.711 32.500 -0.121 0.000 0.807 24 K HN 0.369 nan 8.250 nan 0.000 0.497 25 R N 0.125 120.423 120.500 -0.337 0.000 2.532 25 R HA 0.335 4.675 4.340 0.000 0.000 0.297 25 R C -0.749 175.434 176.300 -0.195 0.000 0.984 25 R CA -0.696 55.248 56.100 -0.261 0.000 0.884 25 R CB 0.645 30.894 30.300 -0.086 0.000 1.182 25 R HN -0.031 nan 8.270 nan 0.000 0.442 26 Y N 0.259 120.608 120.300 0.082 0.000 2.458 26 Y HA 0.224 4.774 4.550 0.000 0.000 0.322 26 Y C 1.183 177.168 175.900 0.141 0.000 1.259 26 Y CA -0.783 57.338 58.100 0.035 0.000 1.302 26 Y CB 0.922 39.329 38.460 -0.088 0.000 1.314 26 Y HN 0.474 nan 8.280 nan 0.000 0.509 27 E N 0.755 121.124 120.200 0.282 0.000 2.493 27 E HA 0.230 4.580 4.350 0.000 0.000 0.255 27 E C 0.645 177.348 176.600 0.172 0.000 0.999 27 E CA 1.034 57.611 56.400 0.296 0.000 0.934 27 E CB -0.186 29.660 29.700 0.244 0.000 0.940 27 E HN 0.873 nan 8.360 nan 0.000 0.473 28 G N 3.644 112.537 108.800 0.155 0.000 2.163 28 G HA2 -0.249 3.711 3.960 0.000 0.000 0.213 28 G HA3 -0.249 3.711 3.960 0.000 0.000 0.213 28 G C -0.163 174.792 174.900 0.091 0.000 0.991 28 G CA -0.015 45.147 45.100 0.103 0.000 0.653 28 G HN 0.566 nan 8.290 nan 0.000 0.518 29 Q N 0.620 120.482 119.800 0.103 0.000 2.290 29 Q HA 0.542 4.882 4.340 0.000 0.000 0.259 29 Q C 0.707 176.742 176.000 0.059 0.000 0.941 29 Q CA -0.562 55.288 55.803 0.078 0.000 0.912 29 Q CB 2.608 31.394 28.738 0.080 0.000 1.244 29 Q HN 0.654 nan 8.270 nan 0.000 0.441 30 V N 0.742 120.684 119.914 0.045 0.000 2.655 30 V HA 0.439 4.559 4.120 0.000 0.000 0.300 30 V C 0.241 176.353 176.094 0.030 0.000 1.044 30 V CA -0.479 61.843 62.300 0.036 0.000 1.095 30 V CB 0.267 32.108 31.823 0.030 0.000 0.952 30 V HN 0.541 nan 8.190 nan 0.000 0.485 31 V N 1.493 121.425 119.914 0.029 0.000 3.087 31 V HA 0.712 4.832 4.120 0.000 0.000 0.306 31 V C -0.469 175.641 176.094 0.026 0.000 1.187 31 V CA -1.276 61.039 62.300 0.025 0.000 0.999 31 V CB 1.944 33.781 31.823 0.025 0.000 1.049 31 V HN 0.956 nan 8.190 nan 0.000 0.431 32 R N 1.648 122.163 120.500 0.024 0.000 2.536 32 R HA 0.823 5.163 4.340 0.000 0.000 0.279 32 R C 0.344 176.665 176.300 0.036 0.000 1.001 32 R CA -0.079 56.036 56.100 0.025 0.000 1.027 32 R CB 1.784 32.094 30.300 0.015 0.000 1.096 32 R HN 1.205 nan 8.270 nan 0.000 0.502 33 A N 0.905 123.749 122.820 0.041 0.000 2.565 33 A HA 0.350 4.670 4.320 0.000 0.000 0.237 33 A C 1.269 178.880 177.584 0.047 0.000 1.053 33 A CA 1.106 53.181 52.037 0.064 0.000 0.755 33 A CB -0.488 18.546 19.000 0.056 0.000 0.980 33 A HN 0.923 nan 8.150 nan 0.000 0.506 34 G N 2.021 110.865 108.800 0.073 0.000 2.399 34 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 34 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 34 G C 0.353 175.259 174.900 0.011 0.000 1.096 34 G CA 0.206 45.293 45.100 -0.021 0.000 0.650 34 G HN 0.979 nan 8.290 nan 0.000 0.512 35 N N 1.785 120.508 118.700 0.039 0.000 2.223 35 N HA 0.314 5.054 4.740 0.000 0.000 0.271 35 N C 0.524 176.076 175.510 0.069 0.000 1.315 35 N CA 0.878 53.948 53.050 0.033 0.000 0.835 35 N CB 0.396 38.899 38.487 0.028 0.000 1.066 35 N HN 0.980 nan 8.380 nan 0.000 0.486 36 I N 1.387 121.983 120.570 0.044 0.000 2.575 36 I HA 0.117 4.287 4.170 0.000 0.000 0.285 36 I C 0.459 176.589 176.117 0.022 0.000 1.085 36 I CA 0.168 61.516 61.300 0.080 0.000 1.403 36 I CB 0.604 38.632 38.000 0.047 0.000 1.409 36 I HN 0.505 nan 8.210 nan 0.000 0.557 37 L N 4.896 126.123 121.223 0.008 0.000 2.269 37 L HA 0.387 4.727 4.340 0.000 0.000 0.200 37 L C 0.189 176.983 176.870 -0.127 0.000 1.069 37 L CA 0.296 55.088 54.840 -0.081 0.000 0.804 37 L CB 0.018 41.996 42.059 -0.135 0.000 0.987 37 L HN 0.501 nan 8.230 nan 0.000 0.468 38 V N 0.671 120.523 119.914 -0.102 0.000 2.777 38 V HA 0.404 4.524 4.120 0.000 0.000 0.306 38 V C -0.890 175.198 176.094 -0.010 0.000 1.112 38 V CA -0.765 61.471 62.300 -0.106 0.000 0.917 38 V CB 2.713 34.401 31.823 -0.225 0.000 1.018 38 V HN 0.121 nan 8.190 nan 0.000 0.426 39 R N 4.576 125.082 120.500 0.009 0.000 2.255 39 R HA 0.589 4.929 4.340 0.000 0.000 0.326 39 R C -0.486 175.863 176.300 0.082 0.000 0.986 39 R CA -0.359 55.767 56.100 0.045 0.000 0.847 39 R CB 1.713 32.029 30.300 0.026 0.000 1.111 39 R HN 0.917 nan 8.270 nan 0.000 0.452 40 Q N 1.220 121.091 119.800 0.120 0.000 2.456 40 Q HA 0.461 4.801 4.340 0.000 0.000 0.284 40 Q C -0.122 175.979 176.000 0.168 0.000 1.061 40 Q CA -1.050 54.850 55.803 0.162 0.000 0.799 40 Q CB 1.529 30.401 28.738 0.224 0.000 1.445 40 Q HN 0.101 nan 8.270 nan 0.000 0.411 41 R N 1.127 121.718 120.500 0.152 0.000 2.171 41 R HA -0.037 4.303 4.340 0.000 0.000 0.226 41 R C 1.342 177.788 176.300 0.242 0.000 1.113 41 R CA 2.405 58.588 56.100 0.139 0.000 0.887 41 R CB -1.166 29.199 30.300 0.108 0.000 0.830 41 R HN 0.784 nan 8.270 nan 0.000 0.432 42 G N -2.192 106.771 108.800 0.272 0.000 3.271 42 G HA2 0.130 4.090 3.960 0.000 0.000 0.174 42 G HA3 0.130 4.090 3.960 0.000 0.000 0.174 42 G C -0.378 174.636 174.900 0.190 0.000 1.385 42 G CA 0.088 45.441 45.100 0.421 0.000 0.979 42 G HN 0.294 nan 8.290 nan 0.000 0.610 43 T N 0.454 114.861 114.554 -0.245 0.000 3.268 43 T HA 0.223 4.573 4.350 0.000 0.000 0.244 43 T C 1.838 176.438 174.700 -0.167 0.000 0.915 43 T CA -0.182 61.715 62.100 -0.339 0.000 0.935 43 T CB -0.568 67.972 68.868 -0.545 0.000 1.110 43 T HN 0.362 nan 8.240 nan 0.000 0.573 44 R N 0.259 120.729 120.500 -0.051 0.000 2.119 44 R HA -0.059 4.281 4.340 0.000 0.000 0.246 44 R C -0.292 175.850 176.300 -0.264 0.000 1.146 44 R CA 1.323 57.360 56.100 -0.106 0.000 0.962 44 R CB 0.043 30.363 30.300 0.034 0.000 0.863 44 R HN 0.394 nan 8.270 nan 0.000 0.442 45 F N 0.190 120.078 119.950 -0.103 0.000 2.507 45 F HA 0.344 4.871 4.527 -0.000 0.000 0.325 45 F C -0.099 175.536 175.800 -0.275 0.000 1.116 45 F CA -0.862 57.042 58.000 -0.161 0.000 0.930 45 F CB 1.772 40.707 39.000 -0.108 0.000 1.146 45 F HN -0.338 nan 8.300 nan 0.000 0.447 46 K N 4.882 125.109 120.400 -0.287 0.000 2.087 46 K HA 0.398 4.718 4.320 0.000 0.000 0.255 46 K C -2.171 174.194 176.600 -0.392 0.000 0.988 46 K CA -1.678 54.327 56.287 -0.472 0.000 0.915 46 K CB 0.912 32.860 32.500 -0.920 0.000 1.043 46 K HN 0.253 nan 8.250 nan 0.000 0.457 47 P HA -0.013 nan 4.420 nan 0.000 0.323 47 P C 0.176 177.484 177.300 0.012 0.000 1.374 47 P CA 0.198 63.205 63.100 -0.157 0.000 0.798 47 P CB 0.290 31.908 31.700 -0.136 0.000 1.763 48 G N -2.115 106.758 108.800 0.123 0.000 2.356 48 G HA2 0.012 3.972 3.960 0.000 0.000 0.266 48 G HA3 0.012 3.972 3.960 0.000 0.000 0.266 48 G C -1.368 173.682 174.900 0.251 0.000 1.312 48 G CA -0.778 44.553 45.100 0.386 0.000 0.922 48 G HN 0.348 nan 8.290 nan 0.000 0.480 49 K N 1.989 122.539 120.400 0.250 0.000 2.258 49 K HA 0.085 4.405 4.320 0.000 0.000 0.266 49 K C 0.185 176.816 176.600 0.052 0.000 1.204 49 K CA 0.743 57.040 56.287 0.018 0.000 1.206 49 K CB -0.440 31.970 32.500 -0.150 0.000 0.854 49 K HN 0.529 nan 8.250 nan 0.000 0.453 50 N N 0.541 119.252 118.700 0.018 0.000 2.780 50 N HA -0.159 4.581 4.740 0.000 0.000 0.247 50 N C -1.426 174.066 175.510 -0.030 0.000 1.076 50 N CA 0.755 53.807 53.050 0.003 0.000 0.688 50 N CB -0.920 37.576 38.487 0.016 0.000 0.957 50 N HN 0.162 nan 8.380 nan 0.000 0.551 51 V N -0.787 119.077 119.914 -0.083 0.000 2.711 51 V HA 0.808 4.928 4.120 0.000 0.000 0.304 51 V C 0.611 176.496 176.094 -0.348 0.000 1.097 51 V CA -0.530 61.639 62.300 -0.218 0.000 0.906 51 V CB 2.192 33.914 31.823 -0.168 0.000 1.015 51 V HN 0.313 nan 8.190 nan 0.000 0.427 52 G N 3.808 112.154 108.800 -0.756 0.000 2.630 52 G HA2 0.912 4.872 3.960 0.000 0.000 0.296 52 G HA3 0.912 4.872 3.960 0.000 0.000 0.296 52 G C -0.971 173.324 174.900 -1.007 0.000 1.285 52 G CA -0.934 43.718 45.100 -0.745 0.000 0.958 52 G HN 0.884 nan 8.290 nan 0.000 0.479 53 M N 0.298 119.692 119.600 -0.344 0.000 2.386 53 M HA 0.730 5.210 4.480 0.000 0.000 0.293 53 M C -0.030 176.403 176.300 0.221 0.000 1.120 53 M CA -0.821 54.469 55.300 -0.016 0.000 0.909 53 M CB 2.137 34.744 32.600 0.012 0.000 1.661 53 M HN 0.713 nan 8.290 nan 0.000 0.452 54 G N 1.536 110.538 108.800 0.337 0.000 2.568 54 G HA2 0.464 4.424 3.960 0.000 0.000 0.293 54 G HA3 0.464 4.424 3.960 0.000 0.000 0.293 54 G C 0.296 175.282 174.900 0.143 0.000 1.347 54 G CA -0.979 44.258 45.100 0.228 0.000 1.039 54 G HN 0.953 nan 8.290 nan 0.000 0.523 55 R N -0.028 120.513 120.500 0.068 0.000 2.301 55 R HA -0.252 4.088 4.340 0.000 0.000 0.250 55 R C 1.629 177.833 176.300 -0.160 0.000 1.102 55 R CA 2.348 58.438 56.100 -0.016 0.000 0.933 55 R CB -0.515 29.763 30.300 -0.037 0.000 0.955 55 R HN 0.712 nan 8.270 nan 0.000 0.439 56 D N -0.618 119.690 120.400 -0.153 0.000 2.325 56 D HA -0.051 4.589 4.640 0.000 0.000 0.234 56 D C -0.019 176.153 176.300 -0.213 0.000 1.122 56 D CA -0.066 53.753 54.000 -0.301 0.000 0.850 56 D CB -0.195 40.521 40.800 -0.140 0.000 0.921 56 D HN 0.262 nan 8.370 nan 0.000 0.513 57 F N -0.848 119.122 119.950 0.034 0.000 2.914 57 F HA -0.229 4.298 4.527 0.000 0.000 0.304 57 F C 0.284 176.103 175.800 0.033 0.000 0.712 57 F CA 0.106 58.121 58.000 0.024 0.000 1.211 57 F CB -3.016 35.994 39.000 0.017 0.000 1.515 57 F HN -0.068 nan 8.300 nan 0.000 0.350 58 T N 3.399 118.072 114.554 0.198 0.000 2.853 58 T HA 0.470 4.820 4.350 0.000 0.000 0.298 58 T C 0.727 175.531 174.700 0.174 0.000 0.978 58 T CA -0.171 62.023 62.100 0.158 0.000 1.152 58 T CB 0.720 69.669 68.868 0.136 0.000 0.914 58 T HN 0.112 nan 8.240 nan 0.000 0.539 59 L N 5.175 126.444 121.223 0.077 0.000 2.307 59 L HA 0.702 5.042 4.340 0.000 0.000 0.282 59 L C -0.207 176.680 176.870 0.027 0.000 1.051 59 L CA -0.870 53.935 54.840 -0.059 0.000 0.804 59 L CB 0.629 42.607 42.059 -0.135 0.000 1.197 59 L HN 0.663 nan 8.230 nan 0.000 0.431 60 F N 0.643 120.567 119.950 -0.043 0.000 2.664 60 F HA 0.892 5.419 4.527 0.000 0.000 0.317 60 F C -0.276 175.502 175.800 -0.037 0.000 1.108 60 F CA -1.346 56.629 58.000 -0.042 0.000 0.957 60 F CB 0.958 39.943 39.000 -0.026 0.000 1.365 60 F HN 0.421 nan 8.300 nan 0.000 0.475 61 A N 0.995 123.971 122.820 0.261 0.000 2.304 61 A HA 0.667 4.987 4.320 0.000 0.000 0.271 61 A C -0.132 177.615 177.584 0.273 0.000 1.091 61 A CA -0.506 51.621 52.037 0.151 0.000 0.812 61 A CB 0.448 19.507 19.000 0.098 0.000 1.056 61 A HN 0.962 nan 8.150 nan 0.000 0.489 62 L N 1.134 122.441 121.223 0.140 0.000 2.966 62 L HA 0.351 4.691 4.340 0.000 0.000 0.262 62 L C -0.269 176.654 176.870 0.089 0.000 1.165 62 L CA 0.184 55.113 54.840 0.148 0.000 0.978 62 L CB 0.964 43.076 42.059 0.087 0.000 1.337 62 L HN 0.575 nan 8.230 nan 0.000 0.563 63 V N -1.597 118.358 119.914 0.069 0.000 2.963 63 V HA 0.242 4.362 4.120 0.000 0.000 0.272 63 V C -1.641 174.476 176.094 0.039 0.000 1.559 63 V CA -0.905 61.423 62.300 0.047 0.000 0.959 63 V CB 2.056 33.901 31.823 0.036 0.000 1.202 63 V HN 0.024 nan 8.190 nan 0.000 0.447 64 D N 4.687 125.106 120.400 0.032 0.000 2.402 64 D HA 0.524 5.164 4.640 0.000 0.000 0.268 64 D C 0.495 176.811 176.300 0.027 0.000 1.294 64 D CA 1.806 55.823 54.000 0.027 0.000 0.945 64 D CB 0.983 41.796 40.800 0.022 0.000 1.112 64 D HN 1.178 nan 8.370 nan 0.000 0.517 65 G N 0.164 108.981 108.800 0.030 0.000 2.650 65 G HA2 0.485 4.445 3.960 0.000 0.000 0.310 65 G HA3 0.485 4.445 3.960 0.000 0.000 0.310 65 G C -1.314 173.607 174.900 0.036 0.000 1.270 65 G CA -0.490 44.628 45.100 0.031 0.000 0.810 65 G HN 0.299 nan 8.290 nan 0.000 0.493 66 V N -0.064 119.876 119.914 0.043 0.000 2.667 66 V HA 0.587 4.707 4.120 0.000 0.000 0.308 66 V C 0.243 176.376 176.094 0.065 0.000 1.048 66 V CA -0.659 61.673 62.300 0.054 0.000 0.928 66 V CB 1.748 33.604 31.823 0.056 0.000 1.004 66 V HN 0.571 nan 8.190 nan 0.000 0.444 67 V N 3.764 123.725 119.914 0.079 0.000 2.732 67 V HA 0.443 4.563 4.120 0.000 0.000 0.297 67 V C -0.026 176.155 176.094 0.145 0.000 1.060 67 V CA -0.167 62.186 62.300 0.088 0.000 1.038 67 V CB 1.306 33.196 31.823 0.112 0.000 1.003 67 V HN 1.090 nan 8.190 nan 0.000 0.481 68 E N 2.971 123.249 120.200 0.131 0.000 2.343 68 E HA 0.418 4.768 4.350 0.000 0.000 0.288 68 E C -1.768 174.916 176.600 0.140 0.000 0.907 68 E CA -0.721 55.808 56.400 0.214 0.000 0.792 68 E CB 1.004 30.819 29.700 0.191 0.000 1.275 68 E HN 0.265 nan 8.360 nan 0.000 0.402 69 F N 1.623 121.602 119.950 0.048 0.000 2.382 69 F HA 0.410 4.937 4.527 0.000 0.000 0.331 69 F C 0.624 176.470 175.800 0.076 0.000 1.121 69 F CA -0.105 57.924 58.000 0.047 0.000 1.183 69 F CB 1.556 40.622 39.000 0.109 0.000 1.207 69 F HN 0.549 nan 8.300 nan 0.000 0.555 70 Q N 1.253 121.182 119.800 0.215 0.000 2.340 70 Q HA 0.269 4.609 4.340 0.000 0.000 0.276 70 Q C -2.149 173.975 176.000 0.207 0.000 1.048 70 Q CA -0.786 55.137 55.803 0.199 0.000 0.832 70 Q CB 2.234 31.102 28.738 0.217 0.000 1.373 70 Q HN 0.683 nan 8.270 nan 0.000 0.409 71 D N 1.811 122.303 120.400 0.155 0.000 2.472 71 D HA 0.228 4.868 4.640 0.000 0.000 0.234 71 D C 0.246 176.597 176.300 0.085 0.000 1.088 71 D CA -0.350 53.726 54.000 0.127 0.000 0.882 71 D CB 0.721 41.577 40.800 0.094 0.000 1.037 71 D HN 0.335 nan 8.370 nan 0.000 0.520 72 R N 2.825 123.383 120.500 0.096 0.000 2.346 72 R HA 0.202 4.542 4.340 0.000 0.000 0.199 72 R C 1.387 177.710 176.300 0.039 0.000 1.015 72 R CA 0.614 56.727 56.100 0.023 0.000 1.058 72 R CB -0.792 29.481 30.300 -0.044 0.000 0.921 72 R HN 0.726 nan 8.270 nan 0.000 0.475 73 G N 1.505 110.334 108.800 0.049 0.000 2.536 73 G HA2 -0.378 3.582 3.960 0.000 0.000 0.280 73 G HA3 -0.378 3.582 3.960 0.000 0.000 0.280 73 G C 0.611 175.527 174.900 0.028 0.000 1.152 73 G CA 0.144 45.261 45.100 0.029 0.000 0.970 73 G HN 0.286 nan 8.290 nan 0.000 0.549 74 R N 0.350 120.860 120.500 0.018 0.000 2.395 74 R HA 0.137 4.477 4.340 0.000 0.000 0.203 74 R C 2.041 178.357 176.300 0.026 0.000 1.076 74 R CA 0.817 56.924 56.100 0.013 0.000 1.059 74 R CB -0.589 29.715 30.300 0.007 0.000 0.860 74 R HN 0.478 nan 8.270 nan 0.000 0.476 75 L N -1.115 120.139 121.223 0.052 0.000 2.766 75 L HA 0.216 4.556 4.340 0.000 0.000 0.242 75 L C 0.565 177.552 176.870 0.196 0.000 1.136 75 L CA 0.121 55.018 54.840 0.096 0.000 0.933 75 L CB 0.623 42.726 42.059 0.073 0.000 1.241 75 L HN 0.312 nan 8.230 nan 0.000 0.522 76 G N 0.727 109.609 108.800 0.137 0.000 2.525 76 G HA2 -0.119 3.841 3.960 0.000 0.000 0.685 76 G HA3 -0.119 3.841 3.960 0.000 0.000 0.685 76 G C -0.986 174.022 174.900 0.180 0.000 1.290 76 G CA -0.974 44.193 45.100 0.111 0.000 0.915 76 G HN 0.103 nan 8.290 nan 0.000 0.548 77 R N -0.121 120.384 120.500 0.008 0.000 2.343 77 R HA 0.575 4.915 4.340 0.000 0.000 0.320 77 R C -1.260 175.083 176.300 0.072 0.000 0.956 77 R CA -0.570 55.566 56.100 0.060 0.000 0.836 77 R CB 1.399 31.561 30.300 -0.230 0.000 1.151 77 R HN 0.444 nan 8.270 nan 0.000 0.450 78 Y N 0.704 120.991 120.300 -0.021 0.000 2.487 78 Y HA 0.465 5.015 4.550 0.000 0.000 0.337 78 Y C 0.118 175.744 175.900 -0.456 0.000 1.076 78 Y CA -1.069 56.924 58.100 -0.177 0.000 1.115 78 Y CB 2.031 40.394 38.460 -0.161 0.000 1.235 78 Y HN 0.162 nan 8.280 nan 0.000 0.468 79 V N 3.719 123.343 119.914 -0.484 0.000 2.443 79 V HA 0.406 4.526 4.120 0.000 0.000 0.293 79 V C -0.558 175.195 176.094 -0.569 0.000 1.021 79 V CA -0.852 61.004 62.300 -0.741 0.000 0.848 79 V CB 0.931 32.266 31.823 -0.813 0.000 0.998 79 V HN 0.780 nan 8.190 nan 0.000 0.424 80 H N 3.071 122.057 119.070 -0.140 0.000 2.737 80 H HA 0.696 5.252 4.556 0.000 0.000 0.358 80 H C -0.916 174.374 175.328 -0.062 0.000 1.187 80 H CA -0.948 55.057 56.048 -0.073 0.000 1.221 80 H CB 2.552 32.300 29.762 -0.023 0.000 1.799 80 H HN 0.345 nan 8.280 nan 0.000 0.568 81 V N 2.175 122.156 119.914 0.111 0.000 2.320 81 V HA 0.135 4.255 4.120 0.000 0.000 0.257 81 V C 0.235 176.361 176.094 0.053 0.000 0.996 81 V CA -0.807 61.529 62.300 0.058 0.000 0.928 81 V CB -0.306 31.535 31.823 0.030 0.000 1.169 81 V HN 0.613 nan 8.190 nan 0.000 0.475 82 R N 3.094 123.630 120.500 0.061 0.000 2.543 82 R HA 0.178 4.518 4.340 0.000 0.000 0.348 82 R C -2.211 174.106 176.300 0.029 0.000 0.981 82 R CA -0.760 55.359 56.100 0.032 0.000 1.019 82 R CB -0.332 29.988 30.300 0.034 0.000 0.944 82 R HN 0.344 nan 8.270 nan 0.000 0.425 83 P HA -0.033 nan 4.420 nan 0.000 0.280 83 P C -0.737 176.574 177.300 0.018 0.000 1.278 83 P CA -0.340 62.772 63.100 0.020 0.000 0.787 83 P CB 0.597 32.307 31.700 0.016 0.000 1.163 84 L N -0.473 120.760 121.223 0.017 0.000 2.287 84 L HA 0.596 4.936 4.340 0.000 0.000 0.287 84 L C 0.805 177.682 176.870 0.011 0.000 1.022 84 L CA -0.519 54.330 54.840 0.015 0.000 0.814 84 L CB 0.530 42.599 42.059 0.016 0.000 1.217 84 L HN 0.382 nan 8.230 nan 0.000 0.420 85 A N 0.000 122.825 122.820 0.009 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.041 52.037 0.006 0.000 0.836 85 A CB 0.000 19.002 19.000 0.004 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486