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 3a0c_1_D DATA FIRST_RESID 1 DATA SEQUENCE VNSLSSPNSL FTGHSLEVGP SYRLIMQGDc NFVLYDSGKP VWASNTGGLG DATA SEQUENCE SGcRLTLHNN GNLVIYDQSN RVIWQTKTNG KEDHYVLVLQ QDRNVVIYGP DATA SEQUENCE VVWATGSGP 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.129 176.094 0.059 0.000 1.182 1 V CA 0.000 62.326 62.300 0.043 0.000 1.235 1 V CB 0.000 31.850 31.823 0.045 0.000 1.184 2 N N 0.694 119.432 118.700 0.063 0.000 2.351 2 N HA 0.184 4.924 4.740 0.000 0.000 0.254 2 N C -0.167 175.395 175.510 0.087 0.000 1.241 2 N CA 0.229 53.327 53.050 0.079 0.000 0.883 2 N CB 1.560 40.094 38.487 0.078 0.000 1.202 2 N HN 0.854 nan 8.380 nan 0.000 0.512 3 S N -0.042 115.708 115.700 0.084 0.000 2.564 3 S HA 0.677 5.147 4.470 0.000 0.000 0.274 3 S C -1.279 173.375 174.600 0.089 0.000 1.124 3 S CA -0.858 57.396 58.200 0.091 0.000 0.869 3 S CB 2.321 65.568 63.200 0.079 0.000 1.105 3 S HN 0.154 nan 8.310 nan 0.000 0.472 4 L N 2.584 123.864 121.223 0.094 0.000 2.446 4 L HA 0.719 5.059 4.340 0.000 0.000 0.268 4 L C -0.492 176.430 176.870 0.086 0.000 0.975 4 L CA 0.063 54.953 54.840 0.082 0.000 0.848 4 L CB 1.990 44.091 42.059 0.071 0.000 1.225 4 L HN 1.004 nan 8.230 nan 0.000 0.410 5 S N 2.192 117.940 115.700 0.081 0.000 2.549 5 S HA 0.673 5.143 4.470 0.000 0.000 0.297 5 S C -0.078 174.587 174.600 0.109 0.000 1.115 5 S CA -0.701 57.559 58.200 0.099 0.000 1.059 5 S CB 1.403 64.647 63.200 0.073 0.000 1.046 5 S HN 0.654 nan 8.310 nan 0.000 0.506 6 S N 3.615 119.417 115.700 0.170 0.000 2.558 6 S HA 0.175 4.645 4.470 0.000 0.000 0.293 6 S C -1.816 172.914 174.600 0.217 0.000 1.292 6 S CA -0.405 57.918 58.200 0.206 0.000 1.063 6 S CB -0.096 63.301 63.200 0.327 0.000 0.831 6 S HN 0.754 nan 8.310 nan 0.000 0.499 7 P HA 0.272 nan 4.420 nan 0.000 0.253 7 P C -0.567 176.757 177.300 0.040 0.000 1.863 7 P CA -0.447 62.716 63.100 0.104 0.000 1.145 7 P CB 0.015 31.799 31.700 0.139 0.000 1.666 8 N N 0.609 119.334 118.700 0.042 0.000 2.326 8 N HA 0.243 4.984 4.740 0.000 0.000 0.239 8 N C -0.096 175.371 175.510 -0.071 0.000 1.301 8 N CA 0.593 53.656 53.050 0.022 0.000 0.909 8 N CB 0.412 38.930 38.487 0.052 0.000 1.156 8 N HN 0.021 nan 8.380 nan 0.000 0.462 9 S N -0.003 115.619 115.700 -0.130 0.000 2.595 9 S HA 0.557 5.027 4.470 0.000 0.000 0.281 9 S C -1.474 172.904 174.600 -0.370 0.000 1.117 9 S CA -0.806 57.172 58.200 -0.369 0.000 0.873 9 S CB 0.502 63.272 63.200 -0.718 0.000 1.108 9 S HN 0.363 nan 8.310 nan 0.000 0.477 10 L N 4.182 125.180 121.223 -0.375 0.000 2.297 10 L HA 0.480 4.820 4.340 0.000 0.000 0.277 10 L C -0.858 175.803 176.870 -0.349 0.000 1.040 10 L CA -0.526 54.217 54.840 -0.162 0.000 0.867 10 L CB 0.204 42.254 42.059 -0.015 0.000 1.244 10 L HN 0.640 nan 8.230 nan 0.000 0.433 11 F N 0.586 120.327 119.950 -0.348 0.000 2.426 11 F HA 0.104 4.631 4.527 0.000 0.000 0.309 11 F C 1.604 177.191 175.800 -0.354 0.000 1.246 11 F CA -0.136 57.610 58.000 -0.423 0.000 1.229 11 F CB 0.216 38.888 39.000 -0.548 0.000 1.255 11 F HN 0.269 nan 8.300 nan 0.000 0.558 12 T N 1.394 115.963 114.554 0.025 0.000 2.866 12 T HA 0.298 4.648 4.350 0.000 0.000 0.293 12 T C 1.019 175.786 174.700 0.111 0.000 1.005 12 T CA 1.303 63.440 62.100 0.060 0.000 1.162 12 T CB -0.195 68.717 68.868 0.073 0.000 0.968 12 T HN 1.006 nan 8.240 nan 0.000 0.530 13 G N 2.452 111.349 108.800 0.161 0.000 2.253 13 G HA2 -0.230 3.731 3.960 0.000 0.000 0.251 13 G HA3 -0.230 3.731 3.960 0.000 0.000 0.251 13 G C 0.084 175.175 174.900 0.319 0.000 0.998 13 G CA 0.067 45.295 45.100 0.215 0.000 0.621 13 G HN 0.875 nan 8.290 nan 0.000 0.524 14 H N 1.026 120.182 119.070 0.144 0.000 2.615 14 H HA 0.543 5.099 4.556 0.000 0.000 0.363 14 H C 0.596 176.014 175.328 0.150 0.000 1.148 14 H CA 0.348 56.482 56.048 0.143 0.000 1.401 14 H CB 1.291 31.153 29.762 0.166 0.000 1.461 14 H HN 0.583 nan 8.280 nan 0.000 0.588 15 S N 1.916 117.761 115.700 0.242 0.000 2.588 15 S HA 0.485 4.955 4.470 0.000 0.000 0.269 15 S C -1.294 173.398 174.600 0.152 0.000 1.157 15 S CA -1.106 57.215 58.200 0.201 0.000 0.824 15 S CB 1.393 64.691 63.200 0.162 0.000 1.126 15 S HN 0.416 nan 8.310 nan 0.000 0.464 16 L N 0.886 122.200 121.223 0.151 0.000 2.331 16 L HA 0.744 5.084 4.340 0.000 0.000 0.275 16 L C -0.482 176.453 176.870 0.109 0.000 1.022 16 L CA -0.648 54.264 54.840 0.121 0.000 0.812 16 L CB 1.717 43.854 42.059 0.129 0.000 1.257 16 L HN 0.817 nan 8.230 nan 0.000 0.435 17 E N 1.382 121.636 120.200 0.091 0.000 2.308 17 E HA 0.677 5.027 4.350 0.000 0.000 0.275 17 E C -1.515 175.130 176.600 0.075 0.000 0.890 17 E CA -0.547 55.906 56.400 0.088 0.000 0.754 17 E CB 3.437 33.175 29.700 0.063 0.000 1.207 17 E HN 0.214 nan 8.360 nan 0.000 0.426 18 V N 1.178 121.142 119.914 0.084 0.000 3.087 18 V HA 0.754 4.875 4.120 0.000 0.000 0.306 18 V C -0.269 175.791 176.094 -0.058 0.000 1.187 18 V CA -0.433 61.894 62.300 0.046 0.000 0.999 18 V CB 2.157 34.041 31.823 0.102 0.000 1.049 18 V HN 0.774 nan 8.190 nan 0.000 0.431 19 G N 3.917 112.652 108.800 -0.109 0.000 2.594 19 G HA2 0.422 4.382 3.960 0.000 0.000 0.243 19 G HA3 0.422 4.382 3.960 0.000 0.000 0.243 19 G C -1.533 173.088 174.900 -0.464 0.000 1.229 19 G CA -0.270 44.690 45.100 -0.234 0.000 0.843 19 G HN 0.638 nan 8.290 nan 0.000 0.578 20 P HA -0.023 nan 4.420 nan 0.000 0.217 20 P C 0.689 177.753 177.300 -0.392 0.000 1.154 20 P CA 1.335 64.175 63.100 -0.434 0.000 0.841 20 P CB 0.446 31.951 31.700 -0.325 0.000 0.788 21 S N -2.570 112.774 115.700 -0.593 0.000 2.646 21 S HA 0.289 4.759 4.470 0.000 0.000 0.217 21 S C -0.609 174.032 174.600 0.067 0.000 0.836 21 S CA -0.823 57.265 58.200 -0.186 0.000 1.094 21 S CB -1.333 61.835 63.200 -0.053 0.000 1.557 21 S HN 0.067 nan 8.310 nan 0.000 0.449 22 Y N 1.470 121.792 120.300 0.037 0.000 2.360 22 Y HA 0.733 5.283 4.550 0.000 0.000 0.337 22 Y C 0.496 176.429 175.900 0.055 0.000 1.039 22 Y CA -1.379 56.748 58.100 0.046 0.000 1.109 22 Y CB 1.354 39.830 38.460 0.027 0.000 1.201 22 Y HN 0.230 nan 8.280 nan 0.000 0.458 23 R N 2.808 123.457 120.500 0.249 0.000 2.510 23 R HA 0.386 4.727 4.340 0.000 0.000 0.294 23 R C -2.010 174.385 176.300 0.157 0.000 1.056 23 R CA -0.759 55.450 56.100 0.182 0.000 0.918 23 R CB 1.701 32.101 30.300 0.167 0.000 1.187 23 R HN 0.478 nan 8.270 nan 0.000 0.437 24 L N 4.487 125.767 121.223 0.095 0.000 2.264 24 L HA 0.551 4.891 4.340 0.000 0.000 0.287 24 L C -0.921 175.995 176.870 0.077 0.000 1.039 24 L CA -0.506 54.323 54.840 -0.018 0.000 0.829 24 L CB 0.823 42.858 42.059 -0.039 0.000 1.211 24 L HN 0.770 nan 8.230 nan 0.000 0.427 25 I N 4.889 125.501 120.570 0.070 0.000 2.530 25 I HA 0.422 4.592 4.170 0.000 0.000 0.297 25 I C -0.683 175.613 176.117 0.297 0.000 1.011 25 I CA -1.016 60.408 61.300 0.207 0.000 1.107 25 I CB 1.977 40.109 38.000 0.220 0.000 1.285 25 I HN 0.759 nan 8.210 nan 0.000 0.436 26 M N 7.145 126.968 119.600 0.371 0.000 2.206 26 M HA 0.333 4.813 4.480 0.000 0.000 0.353 26 M C -0.578 175.844 176.300 0.204 0.000 1.242 26 M CA 0.145 55.654 55.300 0.348 0.000 1.179 26 M CB 0.148 32.862 32.600 0.190 0.000 1.374 26 M HN 0.520 nan 8.290 nan 0.000 0.427 27 Q N 1.931 121.837 119.800 0.177 0.000 2.492 27 Q HA 0.313 4.653 4.340 0.000 0.000 0.238 27 Q C 1.207 177.262 176.000 0.092 0.000 1.045 27 Q CA 0.363 56.242 55.803 0.126 0.000 0.934 27 Q CB 0.508 29.314 28.738 0.114 0.000 1.276 27 Q HN 0.948 nan 8.270 nan 0.000 0.521 28 G N 0.817 109.663 108.800 0.076 0.000 2.534 28 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 28 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 28 G C 0.594 175.523 174.900 0.048 0.000 1.128 28 G CA 0.742 45.878 45.100 0.061 0.000 0.784 28 G HN 0.789 nan 8.290 nan 0.000 0.542 29 D N -1.198 119.229 120.400 0.044 0.000 2.328 29 D HA 0.044 4.685 4.640 0.000 0.000 0.226 29 D C 1.120 177.435 176.300 0.024 0.000 1.066 29 D CA -0.042 53.976 54.000 0.030 0.000 0.861 29 D CB -0.624 40.191 40.800 0.024 0.000 0.912 29 D HN 0.164 nan 8.370 nan 0.000 0.521 30 c N -0.745 117.875 118.600 0.033 0.000 4.912 30 c HA -0.196 4.374 4.570 0.000 0.000 0.241 30 c C 0.364 174.456 174.090 0.003 0.000 1.248 30 c CA -0.041 56.302 56.329 0.024 0.000 1.473 30 c CB -3.024 39.498 42.510 0.020 0.000 1.735 30 c HN 0.567 nan 8.230 nan 0.000 0.666 31 N N 0.566 119.270 118.700 0.006 0.000 2.422 31 N HA 0.488 5.228 4.740 0.000 0.000 0.264 31 N C -0.796 174.728 175.510 0.023 0.000 1.063 31 N CA -0.094 52.933 53.050 -0.039 0.000 0.959 31 N CB 0.240 38.693 38.487 -0.058 0.000 1.087 31 N HN 0.290 nan 8.380 nan 0.000 0.483 32 F N 5.580 125.389 119.950 -0.235 0.000 2.350 32 F HA 0.423 4.951 4.527 0.000 0.000 0.365 32 F C -0.417 175.303 175.800 -0.134 0.000 1.122 32 F CA -0.831 57.067 58.000 -0.170 0.000 1.139 32 F CB 0.263 39.103 39.000 -0.267 0.000 1.220 32 F HN 0.160 nan 8.300 nan 0.000 0.499 33 V N 7.950 127.632 119.914 -0.387 0.000 2.823 33 V HA 0.655 4.775 4.120 0.000 0.000 0.312 33 V C -1.937 173.895 176.094 -0.437 0.000 1.072 33 V CA -0.952 61.092 62.300 -0.428 0.000 0.937 33 V CB 1.997 33.535 31.823 -0.475 0.000 1.013 33 V HN 0.644 nan 8.190 nan 0.000 0.430 34 L N 6.713 127.747 121.223 -0.314 0.000 2.265 34 L HA 0.616 4.957 4.340 0.000 0.000 0.289 34 L C -1.299 175.377 176.870 -0.323 0.000 1.033 34 L CA 0.007 54.707 54.840 -0.233 0.000 0.814 34 L CB 0.798 42.791 42.059 -0.110 0.000 1.203 34 L HN 0.703 nan 8.230 nan 0.000 0.423 35 Y N 2.966 123.255 120.300 -0.019 0.000 2.361 35 Y HA 0.457 5.007 4.550 0.000 0.000 0.332 35 Y C -0.049 175.889 175.900 0.063 0.000 1.101 35 Y CA -0.419 57.690 58.100 0.014 0.000 1.137 35 Y CB 1.430 39.903 38.460 0.022 0.000 1.207 35 Y HN 0.547 nan 8.280 nan 0.000 0.463 36 D N 1.301 121.836 120.400 0.226 0.000 2.446 36 D HA 0.213 4.853 4.640 0.000 0.000 0.251 36 D C -0.380 176.049 176.300 0.214 0.000 1.137 36 D CA -0.224 53.924 54.000 0.247 0.000 0.890 36 D CB 0.571 41.452 40.800 0.134 0.000 1.071 36 D HN 0.571 nan 8.370 nan 0.000 0.528 37 S N 2.296 118.115 115.700 0.197 0.000 3.587 37 S HA -0.139 4.331 4.470 0.000 0.000 0.337 37 S C 1.220 175.878 174.600 0.097 0.000 1.119 37 S CA 1.281 59.550 58.200 0.115 0.000 0.976 37 S CB -1.424 61.831 63.200 0.092 0.000 0.922 37 S HN 1.143 nan 8.310 nan 0.000 0.503 38 G N 0.326 109.202 108.800 0.126 0.000 2.194 38 G HA2 -0.291 3.669 3.960 0.000 0.000 0.236 38 G HA3 -0.291 3.669 3.960 0.000 0.000 0.236 38 G C -0.217 174.809 174.900 0.211 0.000 0.987 38 G CA 0.502 45.654 45.100 0.087 0.000 0.635 38 G HN 0.888 nan 8.290 nan 0.000 0.520 39 K N 1.818 122.355 120.400 0.228 0.000 2.240 39 K HA 0.522 4.842 4.320 0.000 0.000 0.271 39 K C -2.607 174.075 176.600 0.136 0.000 1.018 39 K CA -2.161 54.228 56.287 0.171 0.000 0.874 39 K CB 1.996 34.553 32.500 0.094 0.000 1.098 39 K HN 0.058 nan 8.250 nan 0.000 0.458 40 P HA -0.015 nan 4.420 nan 0.000 0.275 40 P C 0.616 177.820 177.300 -0.159 0.000 1.276 40 P CA -0.288 62.650 63.100 -0.270 0.000 0.782 40 P CB 1.049 32.567 31.700 -0.303 0.000 0.851 41 V N 0.592 120.422 119.914 -0.140 0.000 3.590 41 V HA 0.392 4.512 4.120 0.000 0.000 0.265 41 V C 0.135 176.241 176.094 0.020 0.000 1.239 41 V CA 0.144 62.410 62.300 -0.057 0.000 1.117 41 V CB -0.726 31.065 31.823 -0.054 0.000 0.818 41 V HN 0.485 nan 8.190 nan 0.000 0.451 42 W N -0.733 120.412 121.300 -0.259 0.000 3.275 42 W HA 0.719 5.380 4.660 0.000 0.000 0.306 42 W C -1.247 175.086 176.519 -0.310 0.000 1.259 42 W CA 0.111 57.313 57.345 -0.238 0.000 1.194 42 W CB 1.451 30.780 29.460 -0.218 0.000 1.375 42 W HN 0.153 nan 8.180 nan 0.000 0.564 43 A N 1.616 123.589 122.820 -1.412 0.000 2.605 43 A HA 0.480 4.801 4.320 0.000 0.000 0.294 43 A C 0.169 176.791 177.584 -1.603 0.000 1.062 43 A CA 0.002 51.289 52.037 -1.250 0.000 0.682 43 A CB 1.012 19.626 19.000 -0.644 0.000 1.278 43 A HN 1.129 nan 8.150 nan 0.000 0.410 44 S N 1.052 116.106 115.700 -1.076 0.000 2.522 44 S HA -0.009 4.461 4.470 0.000 0.000 0.227 44 S C 0.624 174.928 174.600 -0.492 0.000 0.986 44 S CA 0.858 58.529 58.200 -0.882 0.000 0.929 44 S CB -0.407 62.099 63.200 -1.157 0.000 0.769 44 S HN 1.046 nan 8.310 nan 0.000 0.529 45 N N 1.130 119.576 118.700 -0.423 0.000 2.741 45 N HA -0.122 4.618 4.740 0.000 0.000 0.250 45 N C 0.287 175.710 175.510 -0.146 0.000 1.115 45 N CA 1.451 54.354 53.050 -0.245 0.000 0.724 45 N CB -2.104 36.269 38.487 -0.190 0.000 1.090 45 N HN 0.866 nan 8.380 nan 0.000 0.558 46 T N -3.405 111.055 114.554 -0.157 0.000 3.186 46 T HA 0.321 4.671 4.350 0.000 0.000 0.257 46 T C 1.053 175.722 174.700 -0.051 0.000 1.029 46 T CA 0.128 62.184 62.100 -0.073 0.000 0.916 46 T CB 0.365 69.197 68.868 -0.059 0.000 1.041 46 T HN 0.371 nan 8.240 nan 0.000 0.562 47 G N 0.403 109.164 108.800 -0.065 0.000 2.254 47 G HA2 0.393 4.353 3.960 0.000 0.000 0.253 47 G HA3 0.393 4.353 3.960 0.000 0.000 0.253 47 G C 1.190 176.080 174.900 -0.018 0.000 1.246 47 G CA -0.006 45.072 45.100 -0.037 0.000 0.946 47 G HN 1.170 nan 8.290 nan 0.000 0.474 48 G N 1.447 110.245 108.800 -0.003 0.000 2.176 48 G HA2 -0.279 3.682 3.960 0.000 0.000 0.253 48 G HA3 -0.279 3.682 3.960 0.000 0.000 0.253 48 G C 1.078 175.983 174.900 0.009 0.000 0.979 48 G CA 0.426 45.529 45.100 0.004 0.000 0.641 48 G HN 0.743 nan 8.290 nan 0.000 0.530 49 L N 0.145 121.374 121.223 0.010 0.000 2.558 49 L HA 0.488 4.828 4.340 0.000 0.000 0.225 49 L C 1.458 178.344 176.870 0.028 0.000 1.128 49 L CA 0.813 55.664 54.840 0.019 0.000 0.868 49 L CB 0.074 42.147 42.059 0.022 0.000 1.006 49 L HN 0.546 nan 8.230 nan 0.000 0.454 50 G N -1.590 107.227 108.800 0.029 0.000 2.550 50 G HA2 0.499 4.459 3.960 0.000 0.000 0.293 50 G HA3 0.499 4.459 3.960 0.000 0.000 0.293 50 G C -1.577 173.346 174.900 0.037 0.000 1.402 50 G CA -0.299 44.823 45.100 0.037 0.000 0.784 50 G HN -0.168 nan 8.290 nan 0.000 0.482 51 S N -1.379 114.347 115.700 0.043 0.000 2.542 51 S HA 0.628 5.098 4.470 0.000 0.000 0.293 51 S C 0.705 175.336 174.600 0.052 0.000 1.089 51 S CA 0.489 58.714 58.200 0.042 0.000 0.961 51 S CB 1.594 64.816 63.200 0.036 0.000 1.062 51 S HN 2.373 nan 8.310 nan 0.000 0.483 52 G N 1.102 109.934 108.800 0.054 0.000 2.323 52 G HA2 -0.244 3.716 3.960 0.000 0.000 0.292 52 G HA3 -0.244 3.716 3.960 0.000 0.000 0.292 52 G C 0.295 175.245 174.900 0.082 0.000 1.040 52 G CA -0.001 45.139 45.100 0.066 0.000 0.942 52 G HN 0.772 nan 8.290 nan 0.000 0.506 53 c N -0.109 118.532 118.600 0.069 0.000 2.656 53 c HA 0.769 5.340 4.570 0.000 0.000 0.391 53 c C 1.019 175.131 174.090 0.037 0.000 1.300 53 c CA -0.020 56.346 56.329 0.062 0.000 2.302 53 c CB 0.544 43.077 42.510 0.039 0.000 2.655 53 c HN 0.905 nan 8.230 nan 0.000 0.656 54 R N 1.408 121.905 120.500 -0.005 0.000 2.698 54 R HA 0.747 5.087 4.340 0.000 0.000 0.275 54 R C -1.841 174.348 176.300 -0.185 0.000 1.001 54 R CA -0.824 55.180 56.100 -0.160 0.000 0.896 54 R CB 0.984 31.110 30.300 -0.291 0.000 1.218 54 R HN 0.523 nan 8.270 nan 0.000 0.462 55 L N 1.804 122.839 121.223 -0.314 0.000 2.276 55 L HA 0.446 4.786 4.340 0.000 0.000 0.286 55 L C -1.134 175.550 176.870 -0.309 0.000 1.024 55 L CA 0.225 54.850 54.840 -0.358 0.000 0.826 55 L CB 1.922 43.587 42.059 -0.657 0.000 1.211 55 L HN 0.797 nan 8.230 nan 0.000 0.422 56 T N 5.906 120.328 114.554 -0.219 0.000 2.794 56 T HA 0.465 4.815 4.350 0.000 0.000 0.280 56 T C -0.765 173.737 174.700 -0.331 0.000 0.987 56 T CA -0.275 61.666 62.100 -0.265 0.000 0.993 56 T CB 1.326 70.064 68.868 -0.216 0.000 0.939 56 T HN 0.436 nan 8.240 nan 0.000 0.449 57 L N 5.425 126.492 121.223 -0.260 0.000 2.277 57 L HA 0.373 4.714 4.340 0.000 0.000 0.284 57 L C -0.032 176.734 176.870 -0.173 0.000 1.028 57 L CA -0.390 54.345 54.840 -0.175 0.000 0.835 57 L CB -0.095 41.939 42.059 -0.043 0.000 1.215 57 L HN 0.631 nan 8.230 nan 0.000 0.425 58 H N 2.996 122.075 119.070 0.014 0.000 2.671 58 H HA 0.175 4.731 4.556 0.000 0.000 0.372 58 H C 0.506 175.853 175.328 0.032 0.000 1.227 58 H CA -0.152 55.909 56.048 0.023 0.000 1.426 58 H CB 0.766 30.529 29.762 0.002 0.000 1.480 58 H HN 0.553 nan 8.280 nan 0.000 0.611 59 N N 1.118 119.936 118.700 0.198 0.000 2.573 59 N HA -0.129 4.611 4.740 0.000 0.000 0.187 59 N C 0.786 176.411 175.510 0.193 0.000 1.107 59 N CA 0.445 53.597 53.050 0.170 0.000 0.918 59 N CB -0.006 38.484 38.487 0.006 0.000 0.966 59 N HN 0.558 nan 8.380 nan 0.000 0.448 60 N N -0.757 117.957 118.700 0.024 0.000 2.230 60 N HA 0.107 4.847 4.740 0.000 0.000 0.202 60 N C 1.039 176.200 175.510 -0.582 0.000 1.119 60 N CA 0.491 53.477 53.050 -0.107 0.000 0.851 60 N CB 0.218 38.668 38.487 -0.061 0.000 0.990 60 N HN 0.096 nan 8.380 nan 0.000 0.497 61 G N 0.161 108.420 108.800 -0.902 0.000 2.175 61 G HA2 -0.314 3.646 3.960 0.000 0.000 0.244 61 G HA3 -0.314 3.646 3.960 0.000 0.000 0.244 61 G C -0.190 174.472 174.900 -0.396 0.000 0.982 61 G CA 0.068 44.526 45.100 -1.069 0.000 0.641 61 G HN 0.636 nan 8.290 nan 0.000 0.527 62 N N 0.313 118.889 118.700 -0.207 0.000 2.430 62 N HA 0.505 5.245 4.740 0.000 0.000 0.265 62 N C -0.237 175.252 175.510 -0.035 0.000 1.100 62 N CA -0.455 52.539 53.050 -0.093 0.000 0.961 62 N CB 0.855 39.326 38.487 -0.027 0.000 1.075 62 N HN 0.295 nan 8.380 nan 0.000 0.478 63 L N 5.198 126.375 121.223 -0.077 0.000 2.257 63 L HA 0.513 4.854 4.340 0.000 0.000 0.290 63 L C -1.185 175.663 176.870 -0.036 0.000 1.044 63 L CA -0.452 54.364 54.840 -0.039 0.000 0.810 63 L CB 0.891 42.981 42.059 0.052 0.000 1.193 63 L HN 0.304 nan 8.230 nan 0.000 0.425 64 V N 6.108 125.979 119.914 -0.071 0.000 2.680 64 V HA 0.496 4.616 4.120 0.000 0.000 0.309 64 V C -0.046 175.936 176.094 -0.187 0.000 1.052 64 V CA -0.674 61.529 62.300 -0.161 0.000 0.908 64 V CB 2.052 33.663 31.823 -0.354 0.000 1.001 64 V HN 0.538 nan 8.190 nan 0.000 0.431 65 I N 3.792 124.294 120.570 -0.112 0.000 2.330 65 I HA 0.439 4.609 4.170 0.000 0.000 0.289 65 I C -1.212 174.792 176.117 -0.187 0.000 1.001 65 I CA -0.368 60.877 61.300 -0.092 0.000 1.193 65 I CB 1.063 39.083 38.000 0.032 0.000 1.345 65 I HN 0.539 nan 8.210 nan 0.000 0.461 66 Y N 4.188 124.497 120.300 0.015 0.000 2.409 66 Y HA 0.261 4.812 4.550 0.000 0.000 0.339 66 Y C 0.404 176.318 175.900 0.023 0.000 1.033 66 Y CA -1.009 57.108 58.100 0.028 0.000 1.094 66 Y CB 1.085 39.559 38.460 0.024 0.000 1.210 66 Y HN 0.582 nan 8.280 nan 0.000 0.456 67 D N -0.033 120.485 120.400 0.197 0.000 2.440 67 D HA 0.010 4.650 4.640 0.000 0.000 0.269 67 D C 0.807 177.178 176.300 0.118 0.000 1.249 67 D CA -0.299 53.774 54.000 0.123 0.000 1.055 67 D CB 0.389 41.244 40.800 0.091 0.000 1.104 67 D HN 0.623 nan 8.370 nan 0.000 0.561 68 Q N -1.352 118.498 119.800 0.084 0.000 2.369 68 Q HA -0.015 4.325 4.340 0.000 0.000 0.206 68 Q C 0.664 176.699 176.000 0.058 0.000 0.963 68 Q CA 0.657 56.502 55.803 0.070 0.000 0.894 68 Q CB 0.075 28.845 28.738 0.054 0.000 0.965 68 Q HN 0.381 nan 8.270 nan 0.000 0.475 69 S N 0.928 116.666 115.700 0.062 0.000 2.583 69 S HA 0.121 4.591 4.470 0.000 0.000 0.239 69 S C -0.232 174.403 174.600 0.059 0.000 0.966 69 S CA -0.272 57.958 58.200 0.050 0.000 0.973 69 S CB 0.290 63.517 63.200 0.045 0.000 0.794 69 S HN 0.420 nan 8.310 nan 0.000 0.463 70 N N 2.219 120.965 118.700 0.077 0.000 2.747 70 N HA -0.148 4.592 4.740 0.000 0.000 0.249 70 N C -0.566 175.076 175.510 0.220 0.000 1.107 70 N CA 0.667 53.769 53.050 0.087 0.000 0.707 70 N CB -0.894 37.575 38.487 -0.031 0.000 1.054 70 N HN 0.546 nan 8.380 nan 0.000 0.555 71 R N -0.021 120.605 120.500 0.210 0.000 2.297 71 R HA 0.375 4.716 4.340 0.000 0.000 0.308 71 R C 0.155 176.567 176.300 0.187 0.000 1.029 71 R CA -0.695 55.509 56.100 0.174 0.000 0.929 71 R CB 1.215 31.575 30.300 0.101 0.000 1.046 71 R HN -0.131 nan 8.270 nan 0.000 0.461 72 V N 5.778 125.762 119.914 0.117 0.000 2.377 72 V HA -0.052 4.068 4.120 0.000 0.000 0.254 72 V C 1.564 177.646 176.094 -0.019 0.000 1.060 72 V CA 0.383 62.654 62.300 -0.050 0.000 1.068 72 V CB -0.052 31.732 31.823 -0.065 0.000 1.113 72 V HN 0.718 nan 8.190 nan 0.000 0.484 73 I N 3.397 123.965 120.570 -0.004 0.000 2.584 73 I HA 0.117 4.287 4.170 0.000 0.000 0.255 73 I C 0.486 176.698 176.117 0.159 0.000 1.145 73 I CA 0.971 62.311 61.300 0.066 0.000 1.462 73 I CB -0.175 37.868 38.000 0.071 0.000 1.102 73 I HN 0.735 nan 8.210 nan 0.000 0.433 74 W N 1.706 122.931 121.300 -0.125 0.000 3.275 74 W HA 0.455 5.115 4.660 0.000 0.000 0.306 74 W C -1.796 174.641 176.519 -0.137 0.000 1.259 74 W CA -0.528 56.760 57.345 -0.095 0.000 1.194 74 W CB 0.732 30.162 29.460 -0.051 0.000 1.375 74 W HN 0.058 nan 8.180 nan 0.000 0.564 75 Q N 1.314 120.633 119.800 -0.802 0.000 2.503 75 Q HA 0.275 4.615 4.340 0.000 0.000 0.268 75 Q C -0.373 174.973 176.000 -1.090 0.000 0.982 75 Q CA -0.129 55.205 55.803 -0.782 0.000 0.907 75 Q CB 1.830 30.334 28.738 -0.390 0.000 1.467 75 Q HN 0.543 nan 8.270 nan 0.000 0.394 76 T N -1.260 112.790 114.554 -0.840 0.000 3.067 76 T HA -0.008 4.343 4.350 0.000 0.000 0.261 76 T C 0.939 175.439 174.700 -0.333 0.000 1.110 76 T CA 0.801 62.568 62.100 -0.554 0.000 1.113 76 T CB -0.164 68.531 68.868 -0.288 0.000 0.917 76 T HN 0.899 nan 8.240 nan 0.000 0.499 77 K N 1.190 121.413 120.400 -0.295 0.000 3.130 77 K HA -0.185 4.135 4.320 0.000 0.000 0.282 77 K C 0.181 176.689 176.600 -0.154 0.000 1.145 77 K CA 1.191 57.359 56.287 -0.199 0.000 0.831 77 K CB -2.078 30.309 32.500 -0.187 0.000 1.226 77 K HN 0.707 nan 8.250 nan 0.000 0.478 78 T N -0.257 114.201 114.554 -0.160 0.000 3.341 78 T HA 0.115 4.465 4.350 0.000 0.000 0.234 78 T C 0.120 174.722 174.700 -0.164 0.000 0.890 78 T CA -0.369 61.648 62.100 -0.139 0.000 0.952 78 T CB -0.555 68.233 68.868 -0.132 0.000 1.146 78 T HN 0.342 nan 8.240 nan 0.000 0.591 79 N N 0.612 119.225 118.700 -0.144 0.000 2.455 79 N HA 0.525 5.265 4.740 0.000 0.000 0.280 79 N C 0.224 175.669 175.510 -0.110 0.000 1.055 79 N CA -0.639 52.318 53.050 -0.155 0.000 0.961 79 N CB 1.945 40.363 38.487 -0.116 0.000 1.121 79 N HN 0.399 nan 8.380 nan 0.000 0.476 80 G N 1.473 110.209 108.800 -0.106 0.000 3.366 80 G HA2 0.161 4.122 3.960 0.000 0.000 0.179 80 G HA3 0.161 4.122 3.960 0.000 0.000 0.179 80 G C -0.895 174.028 174.900 0.037 0.000 1.143 80 G CA -0.634 44.457 45.100 -0.016 0.000 0.810 80 G HN 0.652 nan 8.290 nan 0.000 0.697 81 K N 1.257 121.726 120.400 0.116 0.000 2.453 81 K HA 0.097 4.418 4.320 0.000 0.000 0.280 81 K C -0.321 176.386 176.600 0.179 0.000 1.045 81 K CA 0.135 56.499 56.287 0.128 0.000 1.059 81 K CB 0.591 33.166 32.500 0.125 0.000 0.901 81 K HN 0.279 nan 8.250 nan 0.000 0.475 82 E N 4.403 124.656 120.200 0.088 0.000 2.161 82 E HA -0.058 4.292 4.350 0.000 0.000 0.263 82 E C -0.815 175.804 176.600 0.031 0.000 1.185 82 E CA 0.584 57.021 56.400 0.062 0.000 0.938 82 E CB 0.213 29.918 29.700 0.009 0.000 1.023 82 E HN 0.731 nan 8.360 nan 0.000 0.433 83 D N 2.582 123.015 120.400 0.055 0.000 3.766 83 D HA 0.171 4.811 4.640 0.000 0.000 0.154 83 D C -0.885 175.219 176.300 -0.327 0.000 1.496 83 D CA -0.262 53.668 54.000 -0.117 0.000 1.389 83 D CB 0.657 41.398 40.800 -0.100 0.000 1.737 83 D HN 0.460 nan 8.370 nan 0.000 0.404 84 H N -0.670 118.379 119.070 -0.036 0.000 2.947 84 H HA 0.403 4.959 4.556 0.000 0.000 0.354 84 H C -1.108 174.127 175.328 -0.155 0.000 1.085 84 H CA -0.223 55.842 56.048 0.028 0.000 1.253 84 H CB 0.984 30.743 29.762 -0.005 0.000 1.757 84 H HN 0.265 nan 8.280 nan 0.000 0.523 85 Y N 0.289 120.696 120.300 0.178 0.000 2.693 85 Y HA 0.571 5.121 4.550 0.000 0.000 0.331 85 Y C -0.276 175.703 175.900 0.131 0.000 1.092 85 Y CA -0.965 57.218 58.100 0.138 0.000 1.131 85 Y CB 1.887 40.408 38.460 0.101 0.000 1.318 85 Y HN 0.330 nan 8.280 nan 0.000 0.510 86 V N 2.002 122.102 119.914 0.309 0.000 2.932 86 V HA 0.514 4.634 4.120 0.000 0.000 0.307 86 V C -1.822 174.406 176.094 0.224 0.000 1.147 86 V CA -0.938 61.495 62.300 0.222 0.000 0.951 86 V CB 2.159 34.088 31.823 0.178 0.000 1.031 86 V HN 0.678 nan 8.190 nan 0.000 0.426 87 L N 6.686 128.007 121.223 0.163 0.000 2.280 87 L HA 0.744 5.084 4.340 0.000 0.000 0.287 87 L C -1.300 175.657 176.870 0.145 0.000 1.023 87 L CA -0.396 54.524 54.840 0.134 0.000 0.819 87 L CB 1.532 43.651 42.059 0.101 0.000 1.212 87 L HN 0.560 nan 8.230 nan 0.000 0.420 88 V N 5.987 125.999 119.914 0.163 0.000 2.409 88 V HA 0.266 4.386 4.120 0.000 0.000 0.291 88 V C -0.199 175.960 176.094 0.109 0.000 1.020 88 V CA -0.661 61.736 62.300 0.160 0.000 0.848 88 V CB 1.707 33.674 31.823 0.241 0.000 0.990 88 V HN 0.589 nan 8.190 nan 0.000 0.430 89 L N 6.073 127.351 121.223 0.092 0.000 2.283 89 L HA 0.462 4.803 4.340 0.000 0.000 0.287 89 L C 0.137 177.066 176.870 0.099 0.000 1.073 89 L CA 0.561 55.442 54.840 0.068 0.000 0.822 89 L CB 0.656 42.763 42.059 0.080 0.000 1.186 89 L HN 0.713 nan 8.230 nan 0.000 0.436 90 Q N 3.147 123.001 119.800 0.091 0.000 2.227 90 Q HA 0.246 4.586 4.340 0.000 0.000 0.245 90 Q C 0.429 176.539 176.000 0.182 0.000 0.926 90 Q CA -0.503 55.370 55.803 0.116 0.000 0.895 90 Q CB 1.364 30.162 28.738 0.100 0.000 1.230 90 Q HN 0.640 nan 8.270 nan 0.000 0.450 91 Q N 0.853 120.752 119.800 0.165 0.000 2.364 91 Q HA -0.167 4.173 4.340 0.000 0.000 0.209 91 Q C 0.645 176.817 176.000 0.288 0.000 0.977 91 Q CA 1.139 57.062 55.803 0.200 0.000 0.885 91 Q CB 0.174 28.963 28.738 0.085 0.000 0.941 91 Q HN 0.614 nan 8.270 nan 0.000 0.464 92 D N -0.804 119.706 120.400 0.184 0.000 2.328 92 D HA -0.065 4.575 4.640 0.000 0.000 0.226 92 D C 0.470 176.805 176.300 0.059 0.000 1.066 92 D CA -0.053 54.027 54.000 0.133 0.000 0.861 92 D CB -0.021 40.822 40.800 0.071 0.000 0.912 92 D HN 0.094 nan 8.370 nan 0.000 0.521 93 R N -1.401 119.122 120.500 0.038 0.000 3.922 93 R HA -0.208 4.132 4.340 0.000 0.000 0.447 93 R C -0.437 175.711 176.300 -0.254 0.000 1.035 93 R CA 0.795 56.667 56.100 -0.379 0.000 1.289 93 R CB -1.856 27.963 30.300 -0.801 0.000 1.906 93 R HN 0.258 nan 8.270 nan 0.000 0.540 94 N N 0.198 118.824 118.700 -0.123 0.000 2.518 94 N HA 0.271 5.011 4.740 0.000 0.000 0.283 94 N C -0.874 174.556 175.510 -0.132 0.000 1.119 94 N CA -0.157 52.810 53.050 -0.139 0.000 0.983 94 N CB 1.453 39.890 38.487 -0.083 0.000 1.139 94 N HN 0.044 nan 8.380 nan 0.000 0.465 95 V N 3.726 123.509 119.914 -0.218 0.000 2.328 95 V HA 0.377 4.498 4.120 0.000 0.000 0.278 95 V C -0.202 175.787 176.094 -0.174 0.000 1.021 95 V CA -0.645 61.543 62.300 -0.186 0.000 0.838 95 V CB 1.068 32.715 31.823 -0.293 0.000 0.999 95 V HN 0.396 nan 8.190 nan 0.000 0.447 96 V N 6.116 125.967 119.914 -0.105 0.000 2.715 96 V HA 0.553 4.673 4.120 0.000 0.000 0.310 96 V C -0.187 175.804 176.094 -0.171 0.000 1.054 96 V CA -0.715 61.458 62.300 -0.213 0.000 0.928 96 V CB 2.426 34.015 31.823 -0.391 0.000 1.007 96 V HN 0.629 nan 8.190 nan 0.000 0.437 97 I N 3.481 123.914 120.570 -0.228 0.000 2.339 97 I HA 0.469 4.639 4.170 0.000 0.000 0.290 97 I C -1.123 174.917 176.117 -0.129 0.000 0.994 97 I CA -0.347 60.914 61.300 -0.065 0.000 1.191 97 I CB 1.105 39.092 38.000 -0.022 0.000 1.343 97 I HN 0.547 nan 8.210 nan 0.000 0.458 98 Y N 3.781 124.170 120.300 0.148 0.000 2.509 98 Y HA 0.844 5.394 4.550 0.000 0.000 0.341 98 Y C 0.657 176.674 175.900 0.196 0.000 1.038 98 Y CA -0.609 57.576 58.100 0.142 0.000 1.089 98 Y CB 2.377 40.883 38.460 0.078 0.000 1.241 98 Y HN 0.639 nan 8.280 nan 0.000 0.468 99 G N 1.513 110.470 108.800 0.261 0.000 2.340 99 G HA2 0.379 4.339 3.960 0.000 0.000 0.300 99 G HA3 0.379 4.339 3.960 0.000 0.000 0.300 99 G C -3.240 171.558 174.900 -0.169 0.000 1.488 99 G CA -1.147 43.822 45.100 -0.219 0.000 0.878 99 G HN 0.348 nan 8.290 nan 0.000 0.618 100 P HA 0.479 nan 4.420 nan 0.000 0.312 100 P C 0.414 177.562 177.300 -0.254 0.000 1.307 100 P CA -0.466 62.284 63.100 -0.582 0.000 0.738 100 P CB 0.199 31.711 31.700 -0.312 0.000 1.422 101 V N -1.648 118.171 119.914 -0.158 0.000 2.614 101 V HA 0.120 4.240 4.120 0.000 0.000 0.291 101 V C 0.659 176.754 176.094 0.001 0.000 1.049 101 V CA -0.014 62.260 62.300 -0.043 0.000 1.038 101 V CB 0.613 32.434 31.823 -0.003 0.000 0.980 101 V HN 0.252 nan 8.190 nan 0.000 0.481 102 V N 3.222 123.167 119.914 0.053 0.000 3.212 102 V HA 0.369 4.489 4.120 0.000 0.000 0.244 102 V C 0.207 176.428 176.094 0.212 0.000 1.151 102 V CA 0.751 63.109 62.300 0.098 0.000 1.119 102 V CB 0.433 32.306 31.823 0.085 0.000 0.838 102 V HN 1.020 nan 8.190 nan 0.000 0.470 103 W N -1.220 120.063 121.300 -0.030 0.000 3.161 103 W HA 0.647 5.307 4.660 0.001 0.000 0.314 103 W C -1.579 174.923 176.519 -0.029 0.000 1.245 103 W CA -0.105 57.225 57.345 -0.025 0.000 1.191 103 W CB 1.202 30.647 29.460 -0.025 0.000 1.392 103 W HN -0.034 nan 8.180 nan 0.000 0.568 104 A N 1.046 123.366 122.820 -0.834 0.000 2.612 104 A HA 0.537 4.857 4.320 0.000 0.000 0.293 104 A C 0.270 177.034 177.584 -1.367 0.000 1.075 104 A CA 0.033 51.594 52.037 -0.794 0.000 0.680 104 A CB 1.146 19.908 19.000 -0.397 0.000 1.279 104 A HN 0.995 nan 8.150 nan 0.000 0.411 105 T N -1.976 112.053 114.554 -0.875 0.000 3.043 105 T HA 0.376 4.726 4.350 0.000 0.000 0.263 105 T C 1.562 176.042 174.700 -0.367 0.000 1.094 105 T CA 1.319 63.046 62.100 -0.623 0.000 1.127 105 T CB -0.097 68.626 68.868 -0.242 0.000 0.905 105 T HN 2.669 nan 8.240 nan 0.000 0.490 106 G N 1.297 109.912 108.800 -0.307 0.000 2.162 106 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 106 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 106 G C 1.086 175.907 174.900 -0.131 0.000 0.976 106 G CA 0.917 45.898 45.100 -0.199 0.000 0.655 106 G HN 1.068 nan 8.290 nan 0.000 0.533 107 S N -0.862 114.764 115.700 -0.124 0.000 2.481 107 S HA 0.458 4.928 4.470 0.000 0.000 0.231 107 S C 1.361 175.923 174.600 -0.065 0.000 0.996 107 S CA 1.285 59.440 58.200 -0.076 0.000 0.942 107 S CB 0.445 63.611 63.200 -0.056 0.000 0.768 107 S HN 1.769 nan 8.310 nan 0.000 0.520 108 G N 1.536 110.289 108.800 -0.079 0.000 3.015 108 G HA2 0.653 4.613 3.960 0.000 0.000 0.281 108 G HA3 0.653 4.613 3.960 0.000 0.000 0.281 108 G C -2.706 172.148 174.900 -0.077 0.000 1.386 108 G CA -1.376 43.685 45.100 -0.065 0.000 0.959 108 G HN 0.265 nan 8.290 nan 0.000 0.522 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 109 P CB 0.000 31.671 31.700 -0.048 0.000 0.726