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 1stf_1_I DATA FIRST_RESID 6 DATA SEQUENCE MMSGAPSATQ PATAETQHIA DQVRSQLEEK YNKKFXXPVF KAVSFKSQVV DATA SEQUENCE AGTNYFIKVH VGDXXXXXXX XXXXXXXXXX XXXXXXEDFV HLRVFQLPHN DATA SEQUENCE KPLTLSNYQN KAKHDELTYF 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.292 176.300 -0.014 0.000 1.140 6 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 6 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 7 M N 3.514 123.103 119.600 -0.018 0.000 2.720 7 M HA 0.164 4.645 4.480 0.001 0.000 0.328 7 M C -1.004 175.282 176.300 -0.022 0.000 1.682 7 M CA 0.817 56.103 55.300 -0.024 0.000 1.381 7 M CB -0.699 31.885 32.600 -0.027 0.000 1.868 7 M HN 0.254 nan 8.290 nan 0.000 0.459 8 S N 2.342 118.028 115.700 -0.022 0.000 2.508 8 S HA 0.656 5.127 4.470 0.001 0.000 0.284 8 S C 0.902 175.488 174.600 -0.024 0.000 1.192 8 S CA 0.093 58.283 58.200 -0.017 0.000 1.070 8 S CB 1.492 64.684 63.200 -0.013 0.000 1.004 8 S HN 0.940 nan 8.310 nan 0.000 0.493 9 G N 1.311 110.102 108.800 -0.015 0.000 2.144 9 G HA2 -0.074 3.886 3.960 0.001 0.000 0.218 9 G HA3 -0.074 3.886 3.960 0.001 0.000 0.218 9 G C 0.082 174.966 174.900 -0.027 0.000 0.988 9 G CA -0.236 44.855 45.100 -0.015 0.000 0.659 9 G HN 1.092 nan 8.290 nan 0.000 0.522 10 A N 0.570 123.373 122.820 -0.029 0.000 2.316 10 A HA 0.817 5.138 4.320 0.001 0.000 0.284 10 A C -1.327 176.266 177.584 0.015 0.000 1.115 10 A CA -1.053 50.962 52.037 -0.037 0.000 0.812 10 A CB 0.464 19.435 19.000 -0.048 0.000 1.064 10 A HN 0.174 nan 8.150 nan 0.000 0.489 11 P HA 0.121 nan 4.420 nan 0.000 0.269 11 P C 0.391 177.714 177.300 0.037 0.000 1.217 11 P CA -0.066 63.088 63.100 0.091 0.000 0.783 11 P CB 0.372 32.138 31.700 0.109 0.000 0.898 12 S N 0.759 116.487 115.700 0.046 0.000 2.596 12 S HA 0.436 4.907 4.470 0.001 0.000 0.260 12 S C 0.335 174.915 174.600 -0.034 0.000 1.336 12 S CA -0.474 57.726 58.200 0.000 0.000 0.993 12 S CB 0.003 63.197 63.200 -0.009 0.000 0.923 12 S HN 0.635 nan 8.310 nan 0.000 0.567 13 A N 1.107 123.892 122.820 -0.058 0.000 2.366 13 A HA 0.484 4.805 4.320 0.001 0.000 0.249 13 A C 0.670 178.170 177.584 -0.139 0.000 1.084 13 A CA -0.466 51.524 52.037 -0.078 0.000 0.794 13 A CB -0.600 18.361 19.000 -0.065 0.000 1.034 13 A HN 0.871 nan 8.150 nan 0.000 0.491 14 T N 2.761 117.239 114.554 -0.126 0.000 2.817 14 T HA 0.280 4.630 4.350 0.001 0.000 0.295 14 T C 0.062 174.634 174.700 -0.214 0.000 0.958 14 T CA 0.552 62.552 62.100 -0.166 0.000 1.157 14 T CB -0.115 68.695 68.868 -0.095 0.000 0.898 14 T HN 0.613 nan 8.240 nan 0.000 0.536 15 Q N 3.516 123.076 119.800 -0.400 0.000 2.301 15 Q HA 0.430 4.770 4.340 0.001 0.000 0.267 15 Q C -2.548 173.329 176.000 -0.204 0.000 1.035 15 Q CA -2.361 53.203 55.803 -0.397 0.000 0.856 15 Q CB 1.857 30.115 28.738 -0.800 0.000 1.337 15 Q HN 0.348 nan 8.270 nan 0.000 0.450 16 P HA 0.206 nan 4.420 nan 0.000 0.292 16 P C -1.346 176.107 177.300 0.254 0.000 1.283 16 P CA -0.449 62.718 63.100 0.112 0.000 0.835 16 P CB 1.015 32.754 31.700 0.065 0.000 1.017 17 A N 2.354 125.316 122.820 0.237 0.000 2.531 17 A HA 0.420 4.740 4.320 0.001 0.000 0.236 17 A C 0.901 178.559 177.584 0.123 0.000 1.062 17 A CA 0.638 52.802 52.037 0.211 0.000 0.760 17 A CB -0.733 18.323 19.000 0.094 0.000 0.995 17 A HN 0.664 nan 8.150 nan 0.000 0.501 18 T N -1.290 113.292 114.554 0.047 0.000 2.855 18 T HA 0.623 4.974 4.350 0.001 0.000 0.275 18 T C 1.280 175.960 174.700 -0.034 0.000 1.022 18 T CA 0.111 62.218 62.100 0.012 0.000 0.977 18 T CB 0.816 69.691 68.868 0.011 0.000 1.559 18 T HN 1.201 nan 8.240 nan 0.000 0.600 19 A N -0.603 122.199 122.820 -0.030 0.000 2.016 19 A HA 0.077 4.398 4.320 0.001 0.000 0.217 19 A C 2.241 179.800 177.584 -0.043 0.000 1.162 19 A CA 1.353 53.373 52.037 -0.028 0.000 0.662 19 A CB -1.050 17.934 19.000 -0.027 0.000 0.812 19 A HN 0.946 nan 8.150 nan 0.000 0.450 20 E N -0.246 119.902 120.200 -0.086 0.000 2.072 20 E HA -0.145 4.206 4.350 0.001 0.000 0.191 20 E C 1.829 178.302 176.600 -0.213 0.000 0.985 20 E CA 1.604 57.929 56.400 -0.124 0.000 0.801 20 E CB -0.073 29.528 29.700 -0.165 0.000 0.750 20 E HN 0.570 nan 8.360 nan 0.000 0.452 21 T N 0.732 115.111 114.554 -0.292 0.000 2.708 21 T HA -0.215 4.136 4.350 0.001 0.000 0.266 21 T C 1.836 176.411 174.700 -0.208 0.000 1.037 21 T CA 1.631 63.507 62.100 -0.373 0.000 1.146 21 T CB -0.257 68.406 68.868 -0.341 0.000 0.865 21 T HN 0.136 nan 8.240 nan 0.000 0.435 22 Q N 0.384 120.121 119.800 -0.106 0.000 2.172 22 Q HA -0.108 4.232 4.340 0.001 0.000 0.200 22 Q C 1.925 177.922 176.000 -0.005 0.000 0.964 22 Q CA 1.534 57.309 55.803 -0.047 0.000 0.855 22 Q CB -0.351 28.383 28.738 -0.006 0.000 0.918 22 Q HN 0.753 nan 8.270 nan 0.000 0.444 23 H N -0.644 118.363 119.070 -0.106 0.000 2.428 23 H HA 0.057 4.614 4.556 0.001 0.000 0.296 23 H C 1.533 176.805 175.328 -0.094 0.000 1.062 23 H CA 1.672 57.670 56.048 -0.082 0.000 1.350 23 H CB -0.033 29.673 29.762 -0.093 0.000 1.403 23 H HN 0.327 nan 8.280 nan 0.000 0.533 24 I N 0.265 120.669 120.570 -0.275 0.000 2.179 24 I HA -0.236 3.934 4.170 0.001 0.000 0.242 24 I C 2.716 178.693 176.117 -0.233 0.000 1.088 24 I CA 1.037 62.130 61.300 -0.345 0.000 1.357 24 I CB -0.512 37.224 38.000 -0.441 0.000 1.051 24 I HN 0.436 nan 8.210 nan 0.000 0.409 25 A N 0.455 123.188 122.820 -0.145 0.000 1.883 25 A HA -0.272 4.048 4.320 0.001 0.000 0.217 25 A C 2.005 179.684 177.584 0.160 0.000 1.186 25 A CA 2.246 54.293 52.037 0.017 0.000 0.624 25 A CB -0.678 18.287 19.000 -0.060 0.000 0.822 25 A HN 0.359 nan 8.150 nan 0.000 0.444 26 D N -0.557 119.876 120.400 0.055 0.000 2.219 26 D HA -0.100 4.541 4.640 0.001 0.000 0.205 26 D C 2.034 178.278 176.300 -0.094 0.000 0.970 26 D CA 0.785 54.813 54.000 0.047 0.000 0.851 26 D CB -0.255 40.562 40.800 0.029 0.000 0.943 26 D HN 0.456 nan 8.370 nan 0.000 0.488 27 Q N -0.015 119.655 119.800 -0.217 0.000 2.291 27 Q HA -0.064 4.277 4.340 0.001 0.000 0.206 27 Q C 1.763 177.693 176.000 -0.118 0.000 0.976 27 Q CA 0.625 56.298 55.803 -0.217 0.000 0.875 27 Q CB 0.297 28.845 28.738 -0.317 0.000 0.927 27 Q HN 0.219 nan 8.270 nan 0.000 0.450 28 V N -0.267 119.601 119.914 -0.075 0.000 3.556 28 V HA 0.034 4.155 4.120 0.001 0.000 0.287 28 V C 2.064 178.116 176.094 -0.070 0.000 1.422 28 V CA -0.026 62.249 62.300 -0.041 0.000 1.038 28 V CB 0.130 31.953 31.823 -0.000 0.000 0.850 28 V HN 0.191 nan 8.190 nan 0.000 0.437 29 R N 0.483 120.892 120.500 -0.152 0.000 2.134 29 R HA -0.222 4.119 4.340 0.001 0.000 0.248 29 R C 2.203 178.320 176.300 -0.305 0.000 1.143 29 R CA 2.361 58.174 56.100 -0.478 0.000 0.957 29 R CB -0.212 29.663 30.300 -0.708 0.000 0.867 29 R HN 0.497 nan 8.270 nan 0.000 0.441 30 S N 0.363 115.951 115.700 -0.187 0.000 2.395 30 S HA -0.089 4.382 4.470 0.001 0.000 0.225 30 S C 1.788 176.341 174.600 -0.079 0.000 1.027 30 S CA 0.849 58.975 58.200 -0.123 0.000 0.965 30 S CB -0.016 63.130 63.200 -0.090 0.000 0.812 30 S HN 0.428 nan 8.310 nan 0.000 0.482 31 Q N 0.835 120.595 119.800 -0.067 0.000 2.096 31 Q HA -0.082 4.258 4.340 0.001 0.000 0.204 31 Q C 2.193 178.161 176.000 -0.054 0.000 0.982 31 Q CA 1.031 56.814 55.803 -0.034 0.000 0.850 31 Q CB -0.365 28.367 28.738 -0.011 0.000 0.901 31 Q HN 0.440 nan 8.270 nan 0.000 0.422 32 L N 0.880 122.040 121.223 -0.105 0.000 1.989 32 L HA -0.242 4.098 4.340 0.001 0.000 0.211 32 L C 2.095 178.937 176.870 -0.046 0.000 1.071 32 L CA 1.651 56.367 54.840 -0.207 0.000 0.749 32 L CB -0.187 41.772 42.059 -0.167 0.000 0.890 32 L HN 0.317 nan 8.230 nan 0.000 0.431 33 E N -0.630 119.582 120.200 0.020 0.000 2.153 33 E HA -0.282 4.068 4.350 0.001 0.000 0.194 33 E C 1.945 178.549 176.600 0.006 0.000 0.988 33 E CA 1.183 57.615 56.400 0.053 0.000 0.811 33 E CB 0.066 29.750 29.700 -0.026 0.000 0.746 33 E HN 0.517 nan 8.360 nan 0.000 0.466 34 E N 0.748 120.946 120.200 -0.004 0.000 2.158 34 E HA -0.117 4.234 4.350 0.001 0.000 0.191 34 E C 1.696 178.322 176.600 0.044 0.000 0.982 34 E CA 0.670 57.073 56.400 0.004 0.000 0.823 34 E CB 0.273 29.971 29.700 -0.003 0.000 0.766 34 E HN 0.056 nan 8.360 nan 0.000 0.468 35 K N -0.604 119.838 120.400 0.070 0.000 2.116 35 K HA -0.103 4.218 4.320 0.001 0.000 0.203 35 K C 1.738 178.499 176.600 0.269 0.000 1.052 35 K CA 0.691 57.078 56.287 0.166 0.000 0.952 35 K CB -0.034 32.602 32.500 0.226 0.000 0.729 35 K HN 0.127 nan 8.250 nan 0.000 0.446 36 Y N 1.597 121.918 120.300 0.035 0.000 2.544 36 Y HA -0.022 4.528 4.550 0.001 0.000 0.286 36 Y C 0.261 176.178 175.900 0.027 0.000 1.141 36 Y CA -0.045 58.113 58.100 0.097 0.000 1.299 36 Y CB -0.209 38.339 38.460 0.146 0.000 1.030 36 Y HN 0.155 nan 8.280 nan 0.000 0.543 37 N N 0.700 119.394 118.700 -0.009 0.000 2.735 37 N HA -0.270 4.470 4.740 0.001 0.000 0.248 37 N C -0.786 174.614 175.510 -0.184 0.000 1.083 37 N CA 1.132 54.117 53.050 -0.108 0.000 0.703 37 N CB -0.914 37.499 38.487 -0.123 0.000 1.005 37 N HN 0.490 nan 8.380 nan 0.000 0.550 38 K N 0.430 120.713 120.400 -0.195 0.000 2.501 38 K HA 0.339 4.660 4.320 0.001 0.000 0.252 38 K C -1.149 175.119 176.600 -0.553 0.000 0.934 38 K CA -0.812 55.248 56.287 -0.378 0.000 0.797 38 K CB 0.951 33.179 32.500 -0.452 0.000 1.270 38 K HN 0.060 nan 8.250 nan 0.000 0.431 39 K N 3.522 123.636 120.400 -0.478 0.000 2.211 39 K HA 0.312 4.632 4.320 0.001 0.000 0.275 39 K C -0.766 175.539 176.600 -0.492 0.000 1.024 39 K CA -0.490 55.558 56.287 -0.398 0.000 0.887 39 K CB 0.705 33.084 32.500 -0.201 0.000 1.084 39 K HN 0.266 nan 8.250 nan 0.000 0.463 44 V N 1.425 121.399 119.914 0.100 0.000 2.472 44 V HA 0.608 4.729 4.120 0.001 0.000 0.290 44 V C -0.828 175.374 176.094 0.180 0.000 1.037 44 V CA -0.164 62.188 62.300 0.086 0.000 0.908 44 V CB 1.925 33.739 31.823 -0.015 0.000 0.985 44 V HN 0.177 nan 8.190 nan 0.000 0.454 45 F N 3.868 123.785 119.950 -0.055 0.000 2.766 45 F HA 0.418 4.946 4.527 0.001 0.000 0.355 45 F C -0.016 175.752 175.800 -0.053 0.000 1.434 45 F CA -0.578 57.375 58.000 -0.080 0.000 1.139 45 F CB 0.611 39.582 39.000 -0.049 0.000 1.816 45 F HN 0.338 nan 8.300 nan 0.000 0.600 46 K N 2.448 122.737 120.400 -0.186 0.000 2.316 46 K HA 0.688 5.008 4.320 0.001 0.000 0.267 46 K C -0.071 176.432 176.600 -0.161 0.000 1.025 46 K CA -0.499 55.720 56.287 -0.113 0.000 0.896 46 K CB 1.370 33.881 32.500 0.018 0.000 1.124 46 K HN 0.456 nan 8.250 nan 0.000 0.451 47 A N 3.435 126.155 122.820 -0.168 0.000 2.566 47 A HA 0.062 4.382 4.320 0.001 0.000 0.245 47 A C 0.861 178.448 177.584 0.004 0.000 1.056 47 A CA 0.028 52.004 52.037 -0.103 0.000 0.757 47 A CB 0.303 19.249 19.000 -0.089 0.000 0.979 47 A HN 0.595 nan 8.150 nan 0.000 0.508 48 V N 2.162 122.112 119.914 0.060 0.000 2.854 48 V HA 0.153 4.274 4.120 0.001 0.000 0.236 48 V C 1.157 177.318 176.094 0.112 0.000 1.157 48 V CA 1.479 63.845 62.300 0.111 0.000 1.187 48 V CB 0.196 32.149 31.823 0.217 0.000 0.949 48 V HN 0.773 nan 8.190 nan 0.000 0.488 49 S N -0.692 115.076 115.700 0.112 0.000 2.661 49 S HA 0.836 5.306 4.470 0.001 0.000 0.285 49 S C -1.450 173.300 174.600 0.251 0.000 1.138 49 S CA -0.406 57.873 58.200 0.132 0.000 0.855 49 S CB 2.213 65.431 63.200 0.030 0.000 1.136 49 S HN 0.351 nan 8.310 nan 0.000 0.484 50 F N -0.191 119.781 119.950 0.037 0.000 2.668 50 F HA 0.793 5.320 4.527 0.001 0.000 0.309 50 F C -1.568 174.306 175.800 0.122 0.000 1.117 50 F CA -0.972 57.085 58.000 0.095 0.000 0.951 50 F CB 0.978 40.056 39.000 0.130 0.000 1.323 50 F HN 0.392 nan 8.300 nan 0.000 0.451 51 K N 1.462 122.010 120.400 0.246 0.000 2.435 51 K HA 0.726 5.046 4.320 0.001 0.000 0.251 51 K C -1.341 175.533 176.600 0.457 0.000 0.954 51 K CA -1.182 55.218 56.287 0.188 0.000 0.820 51 K CB 2.436 35.053 32.500 0.195 0.000 1.292 51 K HN 0.716 nan 8.250 nan 0.000 0.436 52 S N 0.983 116.862 115.700 0.299 0.000 2.607 52 S HA 0.372 4.843 4.470 0.001 0.000 0.303 52 S C -1.544 173.156 174.600 0.167 0.000 1.086 52 S CA -0.787 57.528 58.200 0.192 0.000 0.995 52 S CB 1.508 64.806 63.200 0.165 0.000 1.084 52 S HN 0.591 nan 8.310 nan 0.000 0.507 53 Q N 0.448 120.304 119.800 0.095 0.000 2.345 53 Q HA 0.648 4.988 4.340 0.001 0.000 0.275 53 Q C -1.858 174.161 176.000 0.032 0.000 1.063 53 Q CA -0.911 54.959 55.803 0.111 0.000 0.819 53 Q CB 1.245 30.115 28.738 0.220 0.000 1.356 53 Q HN 0.359 nan 8.270 nan 0.000 0.418 54 V N 3.796 123.732 119.914 0.037 0.000 2.389 54 V HA 0.324 4.445 4.120 0.001 0.000 0.264 54 V C 0.653 176.779 176.094 0.054 0.000 1.049 54 V CA -0.107 62.212 62.300 0.031 0.000 0.932 54 V CB 0.133 31.974 31.823 0.029 0.000 1.011 54 V HN 0.700 nan 8.190 nan 0.000 0.475 55 V N 2.858 122.819 119.914 0.078 0.000 4.850 55 V HA 0.814 4.935 4.120 0.001 0.000 0.283 55 V C 0.986 177.145 176.094 0.109 0.000 1.437 55 V CA -0.308 62.045 62.300 0.089 0.000 0.825 55 V CB 1.139 33.016 31.823 0.091 0.000 1.338 55 V HN 0.662 nan 8.190 nan 0.000 0.445 56 A N -0.034 122.867 122.820 0.135 0.000 3.033 56 A HA 0.750 5.070 4.320 0.001 0.000 0.250 56 A C 0.768 178.491 177.584 0.231 0.000 1.633 56 A CA 0.728 52.859 52.037 0.156 0.000 1.290 56 A CB -1.714 17.366 19.000 0.134 0.000 1.048 56 A HN 2.249 nan 8.150 nan 0.000 0.648 57 G N -1.169 107.737 108.800 0.177 0.000 2.334 57 G HA2 0.376 4.336 3.960 0.001 0.000 0.249 57 G HA3 0.376 4.336 3.960 0.001 0.000 0.249 57 G C -0.787 174.144 174.900 0.052 0.000 1.327 57 G CA -0.014 45.123 45.100 0.062 0.000 0.979 57 G HN 0.577 nan 8.290 nan 0.000 0.471 58 T N 1.689 116.206 114.554 -0.062 0.000 2.991 58 T HA 0.548 4.898 4.350 0.001 0.000 0.303 58 T C -0.894 173.706 174.700 -0.166 0.000 1.015 58 T CA -0.757 61.248 62.100 -0.159 0.000 1.007 58 T CB 1.399 70.041 68.868 -0.375 0.000 1.034 58 T HN 0.520 nan 8.240 nan 0.000 0.446 59 N N 2.209 120.815 118.700 -0.156 0.000 2.472 59 N HA 0.330 5.071 4.740 0.001 0.000 0.277 59 N C -1.202 173.966 175.510 -0.570 0.000 1.081 59 N CA -0.162 52.720 53.050 -0.280 0.000 0.973 59 N CB 0.852 39.150 38.487 -0.315 0.000 1.105 59 N HN 0.512 nan 8.380 nan 0.000 0.470 60 Y N 1.287 121.416 120.300 -0.284 0.000 2.341 60 Y HA 0.404 4.954 4.550 0.001 0.000 0.337 60 Y C -0.298 175.377 175.900 -0.375 0.000 1.014 60 Y CA -0.688 57.303 58.100 -0.182 0.000 1.111 60 Y CB 0.948 39.352 38.460 -0.094 0.000 1.194 60 Y HN 0.330 nan 8.280 nan 0.000 0.462 61 F N 4.514 124.613 119.950 0.249 0.000 2.347 61 F HA 0.524 5.051 4.527 0.001 0.000 0.366 61 F C -0.367 175.547 175.800 0.190 0.000 1.107 61 F CA -0.730 57.371 58.000 0.168 0.000 1.058 61 F CB 0.638 39.703 39.000 0.108 0.000 1.236 61 F HN 0.191 nan 8.300 nan 0.000 0.456 62 I N 3.669 124.404 120.570 0.275 0.000 2.406 62 I HA 0.307 4.478 4.170 0.001 0.000 0.290 62 I C -0.305 175.851 176.117 0.065 0.000 0.999 62 I CA -0.973 60.423 61.300 0.160 0.000 1.124 62 I CB 1.982 40.028 38.000 0.076 0.000 1.289 62 I HN 0.428 nan 8.210 nan 0.000 0.441 63 K N 6.488 126.878 120.400 -0.017 0.000 2.262 63 K HA 0.523 4.843 4.320 0.001 0.000 0.282 63 K C -1.398 175.250 176.600 0.080 0.000 1.066 63 K CA -0.339 55.936 56.287 -0.020 0.000 0.901 63 K CB 1.216 33.623 32.500 -0.155 0.000 1.089 63 K HN 0.438 nan 8.250 nan 0.000 0.476 64 V N 5.144 125.092 119.914 0.057 0.000 2.417 64 V HA 0.113 4.233 4.120 0.001 0.000 0.291 64 V C -0.059 175.958 176.094 -0.127 0.000 1.024 64 V CA -0.893 61.301 62.300 -0.178 0.000 0.861 64 V CB 1.179 32.646 31.823 -0.593 0.000 0.985 64 V HN 0.785 nan 8.190 nan 0.000 0.436 65 H N 4.450 123.353 119.070 -0.279 0.000 2.878 65 H HA 0.273 4.830 4.556 0.001 0.000 0.290 65 H C -0.100 174.962 175.328 -0.443 0.000 1.065 65 H CA 0.104 55.753 56.048 -0.666 0.000 1.477 65 H CB 1.741 31.144 29.762 -0.598 0.000 1.484 65 H HN 0.468 nan 8.280 nan 0.000 0.504 66 V N 4.403 123.703 119.914 -1.024 0.000 3.605 66 V HA 0.253 4.374 4.120 0.001 0.000 0.284 66 V C 0.951 176.795 176.094 -0.418 0.000 1.386 66 V CA 0.952 62.955 62.300 -0.495 0.000 1.053 66 V CB 0.686 32.321 31.823 -0.313 0.000 0.857 66 V HN 0.957 nan 8.190 nan 0.000 0.436 67 G N -0.782 107.509 108.800 -0.849 0.000 3.508 67 G HA2 0.332 4.292 3.960 0.001 0.000 0.172 67 G HA3 0.332 4.292 3.960 0.001 0.000 0.172 67 G C -1.496 173.264 174.900 -0.234 0.000 1.231 67 G CA -0.012 44.887 45.100 -0.335 0.000 1.218 67 G HN 0.322 nan 8.290 nan 0.000 0.709 93 D N -0.230 120.264 120.400 0.157 0.000 2.256 93 D HA 0.462 5.103 4.640 0.001 0.000 0.240 93 D C -0.985 175.265 176.300 -0.084 0.000 1.062 93 D CA -0.179 53.901 54.000 0.133 0.000 0.832 93 D CB 0.463 41.306 40.800 0.072 0.000 1.135 93 D HN -0.061 nan 8.370 nan 0.000 0.484 94 F N 2.011 121.969 119.950 0.013 0.000 2.579 94 F HA 0.661 5.189 4.527 0.001 0.000 0.324 94 F C -0.192 175.571 175.800 -0.062 0.000 1.058 94 F CA -0.984 57.013 58.000 -0.005 0.000 0.944 94 F CB 1.992 41.040 39.000 0.079 0.000 1.245 94 F HN 0.045 nan 8.300 nan 0.000 0.477 95 V N 1.252 121.245 119.914 0.132 0.000 2.841 95 V HA 0.424 4.545 4.120 0.001 0.000 0.310 95 V C -1.236 174.993 176.094 0.225 0.000 1.090 95 V CA -0.757 61.557 62.300 0.023 0.000 0.930 95 V CB 2.040 33.757 31.823 -0.177 0.000 1.014 95 V HN 0.611 nan 8.190 nan 0.000 0.425 96 H N 4.274 123.353 119.070 0.015 0.000 2.458 96 H HA 0.729 5.286 4.556 0.001 0.000 0.330 96 H C -0.786 174.682 175.328 0.233 0.000 1.111 96 H CA -0.898 55.213 56.048 0.106 0.000 1.245 96 H CB 1.543 31.364 29.762 0.099 0.000 1.456 96 H HN 0.275 nan 8.280 nan 0.000 0.488 97 L N 2.186 123.663 121.223 0.423 0.000 2.346 97 L HA 0.436 4.777 4.340 0.001 0.000 0.274 97 L C 0.243 177.327 176.870 0.356 0.000 1.007 97 L CA -0.429 54.630 54.840 0.365 0.000 0.818 97 L CB 1.409 43.575 42.059 0.179 0.000 1.284 97 L HN 0.473 nan 8.230 nan 0.000 0.424 98 R N 2.817 123.457 120.500 0.233 0.000 2.320 98 R HA 0.649 4.989 4.340 0.001 0.000 0.319 98 R C -1.867 174.360 176.300 -0.121 0.000 0.969 98 R CA -0.376 55.602 56.100 -0.203 0.000 0.857 98 R CB 1.152 31.105 30.300 -0.579 0.000 1.160 98 R HN 0.449 nan 8.270 nan 0.000 0.491 99 V N 5.810 125.658 119.914 -0.110 0.000 2.417 99 V HA 0.380 4.500 4.120 0.001 0.000 0.291 99 V C -0.456 175.702 176.094 0.107 0.000 1.024 99 V CA -0.849 61.473 62.300 0.036 0.000 0.861 99 V CB 1.440 33.304 31.823 0.069 0.000 0.985 99 V HN 0.524 nan 8.190 nan 0.000 0.436 100 F N 4.842 124.760 119.950 -0.053 0.000 2.411 100 F HA 0.529 5.056 4.527 0.001 0.000 0.355 100 F C 0.175 175.979 175.800 0.007 0.000 1.117 100 F CA -0.319 57.650 58.000 -0.051 0.000 1.139 100 F CB 1.201 40.168 39.000 -0.055 0.000 1.120 100 F HN 0.644 nan 8.300 nan 0.000 0.493 101 Q N 4.728 124.224 119.800 -0.506 0.000 2.385 101 Q HA 0.618 4.958 4.340 0.001 0.000 0.262 101 Q C -1.509 173.892 176.000 -0.998 0.000 1.050 101 Q CA -0.928 54.555 55.803 -0.533 0.000 0.903 101 Q CB 1.718 30.422 28.738 -0.058 0.000 1.325 101 Q HN 0.745 nan 8.270 nan 0.000 0.485 102 L N 2.371 123.461 121.223 -0.222 0.000 2.334 102 L HA 0.286 4.627 4.340 0.001 0.000 0.277 102 L C -1.728 175.021 176.870 -0.200 0.000 1.075 102 L CA -1.841 52.915 54.840 -0.139 0.000 0.804 102 L CB 1.052 43.082 42.059 -0.049 0.000 1.174 102 L HN 0.688 nan 8.230 nan 0.000 0.438 103 P HA -0.220 nan 4.420 nan 0.000 0.216 103 P C 0.612 177.890 177.300 -0.036 0.000 1.154 103 P CA 1.450 64.529 63.100 -0.034 0.000 0.865 103 P CB -0.216 31.503 31.700 0.031 0.000 0.789 104 H N -1.503 117.561 119.070 -0.009 0.000 3.761 104 H HA 0.193 4.749 4.556 0.001 0.000 0.261 104 H C 0.150 175.476 175.328 -0.003 0.000 1.143 104 H CA 0.303 56.349 56.048 -0.003 0.000 1.239 104 H CB -1.718 28.045 29.762 0.002 0.000 1.344 104 H HN 0.141 nan 8.280 nan 0.000 0.733 105 N N 0.240 118.864 118.700 -0.127 0.000 3.873 105 N HA -0.112 4.629 4.740 0.001 0.000 0.108 105 N C -1.372 174.100 175.510 -0.063 0.000 0.818 105 N CA -0.237 52.771 53.050 -0.070 0.000 3.310 105 N CB -0.300 38.166 38.487 -0.035 0.000 1.214 105 N HN 0.358 nan 8.380 nan 0.000 0.815 106 K N 1.406 121.755 120.400 -0.086 0.000 2.156 106 K HA 0.559 4.880 4.320 0.001 0.000 0.254 106 K C -2.185 174.376 176.600 -0.066 0.000 0.950 106 K CA -1.394 54.857 56.287 -0.061 0.000 0.849 106 K CB 1.239 33.708 32.500 -0.052 0.000 1.100 106 K HN 0.073 nan 8.250 nan 0.000 0.434 107 P HA 0.073 nan 4.420 nan 0.000 0.274 107 P C -0.671 176.600 177.300 -0.048 0.000 1.246 107 P CA -0.679 62.397 63.100 -0.040 0.000 0.795 107 P CB 0.440 32.126 31.700 -0.023 0.000 1.006 108 L N 1.401 122.590 121.223 -0.057 0.000 2.490 108 L HA 0.169 4.509 4.340 0.001 0.000 0.274 108 L C 0.621 177.487 176.870 -0.006 0.000 1.201 108 L CA 1.318 56.126 54.840 -0.053 0.000 0.869 108 L CB -0.360 41.652 42.059 -0.078 0.000 1.123 108 L HN 0.432 nan 8.230 nan 0.000 0.484 109 T N 4.228 118.808 114.554 0.044 0.000 2.841 109 T HA 0.378 4.728 4.350 0.001 0.000 0.283 109 T C -0.476 174.277 174.700 0.089 0.000 1.000 109 T CA -0.576 61.570 62.100 0.078 0.000 0.977 109 T CB 1.462 70.411 68.868 0.134 0.000 0.979 109 T HN 0.332 nan 8.240 nan 0.000 0.446 110 L N 3.412 124.683 121.223 0.079 0.000 2.401 110 L HA 0.307 4.648 4.340 0.001 0.000 0.283 110 L C 1.298 178.243 176.870 0.125 0.000 1.151 110 L CA 0.590 55.493 54.840 0.105 0.000 0.942 110 L CB -0.430 41.693 42.059 0.107 0.000 1.283 110 L HN 0.715 nan 8.230 nan 0.000 0.442 111 S N 2.977 118.730 115.700 0.088 0.000 2.368 111 S HA 0.021 4.491 4.470 0.001 0.000 0.224 111 S C 0.760 175.415 174.600 0.092 0.000 1.029 111 S CA 0.895 59.125 58.200 0.051 0.000 0.988 111 S CB -0.236 62.937 63.200 -0.044 0.000 0.838 111 S HN 0.754 nan 8.310 nan 0.000 0.462 112 N N -0.797 117.995 118.700 0.152 0.000 2.927 112 N HA 0.440 5.180 4.740 0.001 0.000 0.248 112 N C -1.981 173.830 175.510 0.501 0.000 1.443 112 N CA -0.747 52.461 53.050 0.263 0.000 0.870 112 N CB 1.469 40.102 38.487 0.242 0.000 1.444 112 N HN 0.173 nan 8.380 nan 0.000 0.519 113 Y N -1.568 118.913 120.300 0.301 0.000 2.597 113 Y HA 0.653 5.204 4.550 0.001 0.000 0.340 113 Y C -0.962 174.873 175.900 -0.107 0.000 1.097 113 Y CA -0.817 57.381 58.100 0.162 0.000 1.037 113 Y CB 0.882 39.367 38.460 0.042 0.000 1.305 113 Y HN 0.365 nan 8.280 nan 0.000 0.463 114 Q N 0.210 119.904 119.800 -0.177 0.000 2.445 114 Q HA 0.376 4.717 4.340 0.001 0.000 0.281 114 Q C -0.768 175.110 176.000 -0.203 0.000 1.101 114 Q CA -1.380 54.210 55.803 -0.354 0.000 0.833 114 Q CB 1.439 29.803 28.738 -0.623 0.000 1.416 114 Q HN 0.774 nan 8.270 nan 0.000 0.451 115 N N 0.817 119.508 118.700 -0.015 0.000 2.701 115 N HA -0.202 4.539 4.740 0.001 0.000 0.257 115 N C -1.002 174.493 175.510 -0.024 0.000 0.969 115 N CA 1.106 54.170 53.050 0.023 0.000 0.786 115 N CB -0.711 37.800 38.487 0.039 0.000 0.917 115 N HN 0.337 nan 8.380 nan 0.000 0.541 116 K N 0.052 120.427 120.400 -0.041 0.000 2.123 116 K HA 0.784 5.104 4.320 0.001 0.000 0.248 116 K C -0.215 176.383 176.600 -0.003 0.000 0.969 116 K CA -0.541 55.667 56.287 -0.132 0.000 0.882 116 K CB 1.373 33.648 32.500 -0.375 0.000 1.080 116 K HN 0.195 nan 8.250 nan 0.000 0.441 117 A N 1.888 124.651 122.820 -0.095 0.000 2.322 117 A HA 0.360 4.681 4.320 0.001 0.000 0.327 117 A C 0.661 177.911 177.584 -0.555 0.000 1.134 117 A CA -0.484 51.464 52.037 -0.149 0.000 0.831 117 A CB 0.963 19.912 19.000 -0.086 0.000 1.288 117 A HN 0.711 nan 8.150 nan 0.000 0.472 118 K N 0.165 120.041 120.400 -0.874 0.000 2.089 118 K HA -0.196 4.125 4.320 0.001 0.000 0.210 118 K C 0.998 177.207 176.600 -0.652 0.000 1.048 118 K CA 2.321 57.830 56.287 -1.297 0.000 0.926 118 K CB -0.346 31.687 32.500 -0.779 0.000 0.714 118 K HN 0.885 nan 8.250 nan 0.000 0.448 119 H N -0.297 118.614 119.070 -0.265 0.000 2.551 119 H HA 0.113 4.670 4.556 0.001 0.000 0.271 119 H C -0.453 174.819 175.328 -0.093 0.000 0.984 119 H CA -0.715 55.249 56.048 -0.139 0.000 1.164 119 H CB 0.477 30.189 29.762 -0.083 0.000 1.437 119 H HN 0.095 nan 8.280 nan 0.000 0.550 120 D N 1.813 122.216 120.400 0.005 0.000 2.389 120 D HA 0.024 4.665 4.640 0.001 0.000 0.247 120 D C 0.149 176.515 176.300 0.110 0.000 1.128 120 D CA 0.051 54.078 54.000 0.045 0.000 0.884 120 D CB 0.950 41.749 40.800 -0.002 0.000 1.194 120 D HN 0.262 nan 8.370 nan 0.000 0.441 121 E N 0.690 120.944 120.200 0.091 0.000 2.373 121 E HA 0.167 4.517 4.350 0.001 0.000 0.267 121 E C -0.138 176.535 176.600 0.123 0.000 1.032 121 E CA -0.253 56.187 56.400 0.066 0.000 0.889 121 E CB 0.594 30.312 29.700 0.029 0.000 0.984 121 E HN 0.295 nan 8.360 nan 0.000 0.425 122 L N 3.816 125.045 121.223 0.010 0.000 2.515 122 L HA 0.122 4.462 4.340 0.001 0.000 0.281 122 L C 0.216 177.104 176.870 0.030 0.000 1.131 122 L CA -0.003 54.821 54.840 -0.026 0.000 0.905 122 L CB -0.522 41.483 42.059 -0.089 0.000 1.246 122 L HN 0.681 nan 8.230 nan 0.000 0.463 123 T N 0.098 114.711 114.554 0.098 0.000 2.938 123 T HA 0.298 4.648 4.350 0.001 0.000 0.285 123 T C -0.478 174.178 174.700 -0.074 0.000 1.028 123 T CA -0.712 61.397 62.100 0.015 0.000 1.005 123 T CB 1.250 70.156 68.868 0.062 0.000 1.157 123 T HN 0.230 nan 8.240 nan 0.000 0.550 124 Y N 2.002 122.135 120.300 -0.279 0.000 2.425 124 Y HA 0.479 5.030 4.550 0.001 0.000 0.331 124 Y C -0.552 175.349 175.900 0.003 0.000 1.157 124 Y CA -0.676 57.150 58.100 -0.456 0.000 1.372 124 Y CB 0.131 38.378 38.460 -0.355 0.000 1.253 124 Y HN 0.735 nan 8.280 nan 0.000 0.536 125 F N 0.000 119.569 119.950 -0.635 0.000 2.286 125 F HA 0.000 4.527 4.527 0.001 0.000 0.279 125 F CA 0.000 57.835 58.000 -0.274 0.000 1.383 125 F CB 0.000 38.956 39.000 -0.073 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574