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 3kh2_1_G DATA FIRST_RESID 2 DATA SEQUENCE QSINFRTARG NLSEVXNNVE AGEEVEITRR GREPAVIASK ATFEAYKKAA DATA SEQUENCE LDAEFASLFD TLDSTNKELV NR 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 Q HA 0.000 nan 4.340 nan 0.000 0.000 2 Q C 0.000 176.015 176.000 0.025 0.000 0.000 2 Q CA 0.000 55.817 55.803 0.024 0.000 0.000 2 Q CB 0.000 28.750 28.738 0.021 0.000 0.000 3 S N 0.489 116.203 115.700 0.023 0.000 2.592 3 S HA 0.746 5.215 4.470 -0.002 0.000 0.275 3 S C -1.389 173.227 174.600 0.026 0.000 1.169 3 S CA -0.578 57.638 58.200 0.026 0.000 0.958 3 S CB 0.691 63.905 63.200 0.024 0.000 1.095 3 S HN 0.280 nan 8.310 nan 0.000 0.471 4 I N 1.607 122.197 120.570 0.033 0.000 2.894 4 I HA 0.589 4.758 4.170 -0.002 0.000 0.302 4 I C -0.362 175.787 176.117 0.053 0.000 1.188 4 I CA -1.034 60.285 61.300 0.032 0.000 1.014 4 I CB 1.990 40.004 38.000 0.023 0.000 1.242 4 I HN 0.534 nan 8.210 nan 0.000 0.430 5 N N 1.886 120.616 118.700 0.049 0.000 2.424 5 N HA 0.198 4.937 4.740 -0.002 0.000 0.257 5 N C 0.581 176.153 175.510 0.103 0.000 1.250 5 N CA -0.207 52.899 53.050 0.092 0.000 0.946 5 N CB 1.113 39.634 38.487 0.057 0.000 1.175 5 N HN 0.794 nan 8.380 nan 0.000 0.477 6 F N 1.534 121.485 119.950 0.001 0.000 2.502 6 F HA 0.150 4.676 4.527 -0.002 0.000 0.298 6 F C 1.942 177.741 175.800 -0.001 0.000 1.111 6 F CA 0.253 58.253 58.000 -0.000 0.000 1.445 6 F CB 0.055 39.054 39.000 -0.001 0.000 1.081 6 F HN 0.369 nan 8.300 nan 0.000 0.558 7 R N 0.770 120.863 120.500 -0.678 0.000 2.062 7 R HA -0.043 4.296 4.340 -0.002 0.000 0.226 7 R C 2.359 178.515 176.300 -0.241 0.000 1.125 7 R CA 1.813 57.578 56.100 -0.559 0.000 0.966 7 R CB -0.783 29.224 30.300 -0.489 0.000 0.861 7 R HN 0.453 nan 8.270 nan 0.000 0.433 8 T N -0.552 113.913 114.554 -0.149 0.000 2.833 8 T HA -0.054 4.295 4.350 -0.002 0.000 0.269 8 T C 2.067 176.736 174.700 -0.051 0.000 1.054 8 T CA 1.085 63.139 62.100 -0.078 0.000 1.135 8 T CB -0.229 68.613 68.868 -0.044 0.000 0.869 8 T HN 0.234 nan 8.240 nan 0.000 0.466 9 A N 1.693 124.491 122.820 -0.036 0.000 1.930 9 A HA 0.024 4.343 4.320 -0.002 0.000 0.217 9 A C 2.511 180.086 177.584 -0.014 0.000 1.175 9 A CA 1.349 53.384 52.037 -0.004 0.000 0.627 9 A CB -0.676 18.348 19.000 0.040 0.000 0.815 9 A HN 0.442 nan 8.150 nan 0.000 0.443 10 R N -0.878 119.595 120.500 -0.045 0.000 2.082 10 R HA -0.130 4.209 4.340 -0.002 0.000 0.234 10 R C 2.329 178.604 176.300 -0.042 0.000 1.136 10 R CA 1.548 57.623 56.100 -0.042 0.000 0.935 10 R CB -0.662 29.581 30.300 -0.095 0.000 0.842 10 R HN 0.500 nan 8.270 nan 0.000 0.430 11 G N -0.164 108.600 108.800 -0.060 0.000 2.443 11 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.219 11 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.219 11 G C 0.530 175.412 174.900 -0.030 0.000 1.131 11 G CA 0.505 45.577 45.100 -0.046 0.000 0.775 11 G HN 0.299 nan 8.290 nan 0.000 0.547 12 N N 0.111 118.795 118.700 -0.027 0.000 2.644 12 N HA 0.177 4.916 4.740 -0.002 0.000 0.313 12 N C 0.778 176.282 175.510 -0.010 0.000 1.863 12 N CA -0.368 52.672 53.050 -0.017 0.000 0.918 12 N CB 1.338 39.815 38.487 -0.016 0.000 1.320 12 N HN 0.099 nan 8.380 nan 0.000 0.490 13 L N 0.409 121.627 121.223 -0.009 0.000 2.072 13 L HA 0.037 4.376 4.340 -0.002 0.000 0.205 13 L C 2.203 179.071 176.870 -0.004 0.000 1.079 13 L CA 1.661 56.499 54.840 -0.003 0.000 0.752 13 L CB -0.475 41.584 42.059 -0.001 0.000 0.906 13 L HN 0.220 nan 8.230 nan 0.000 0.436 14 S N -0.985 114.711 115.700 -0.005 0.000 2.399 14 S HA -0.185 4.284 4.470 -0.002 0.000 0.231 14 S C 1.838 176.436 174.600 -0.004 0.000 1.022 14 S CA 1.442 59.639 58.200 -0.005 0.000 0.983 14 S CB -0.259 62.937 63.200 -0.006 0.000 0.803 14 S HN 0.624 nan 8.310 nan 0.000 0.480 15 E N 0.342 120.539 120.200 -0.004 0.000 2.046 15 E HA -0.011 4.338 4.350 -0.002 0.000 0.190 15 E C 0.977 177.577 176.600 -0.001 0.000 0.982 15 E CA 0.690 57.089 56.400 -0.003 0.000 0.800 15 E CB -0.202 29.495 29.700 -0.004 0.000 0.756 15 E HN 0.318 nan 8.360 nan 0.000 0.449 19 N N 1.076 119.778 118.700 0.004 0.000 2.084 19 N HA -0.024 4.715 4.740 -0.002 0.000 0.190 19 N C 1.633 177.148 175.510 0.009 0.000 1.030 19 N CA 1.204 54.258 53.050 0.007 0.000 0.849 19 N CB -0.346 38.146 38.487 0.009 0.000 1.012 19 N HN 0.034 nan 8.380 nan 0.000 0.423 20 V N 1.393 121.311 119.914 0.008 0.000 2.295 20 V HA -0.209 3.910 4.120 -0.002 0.000 0.246 20 V C 2.327 178.424 176.094 0.004 0.000 1.049 20 V CA 1.775 64.081 62.300 0.009 0.000 1.024 20 V CB -0.507 31.319 31.823 0.005 0.000 0.648 20 V HN 0.392 nan 8.190 nan 0.000 0.447 21 E N 0.038 120.238 120.200 -0.000 0.000 2.150 21 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 21 E C 2.166 178.765 176.600 -0.001 0.000 0.985 21 E CA 1.077 57.475 56.400 -0.003 0.000 0.814 21 E CB -0.213 29.484 29.700 -0.004 0.000 0.752 21 E HN 0.577 nan 8.360 nan 0.000 0.466 22 A N 0.099 122.920 122.820 0.002 0.000 1.972 22 A HA 0.003 4.322 4.320 -0.002 0.000 0.219 22 A C 1.950 179.537 177.584 0.005 0.000 1.169 22 A CA 1.668 53.707 52.037 0.003 0.000 0.635 22 A CB -0.413 18.589 19.000 0.005 0.000 0.810 22 A HN 0.529 nan 8.150 nan 0.000 0.446 23 G N -1.984 106.821 108.800 0.007 0.000 2.370 23 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.174 23 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.174 23 G C -0.117 174.796 174.900 0.021 0.000 1.002 23 G CA 0.168 45.274 45.100 0.010 0.000 0.730 23 G HN 0.464 nan 8.290 nan 0.000 0.497 24 E N 0.408 120.621 120.200 0.022 0.000 2.319 24 E HA 0.467 4.816 4.350 -0.002 0.000 0.268 24 E C -0.556 176.068 176.600 0.040 0.000 1.050 24 E CA -0.350 56.068 56.400 0.030 0.000 0.878 24 E CB 0.770 30.484 29.700 0.024 0.000 1.066 24 E HN 0.379 nan 8.360 nan 0.000 0.406 25 E N 1.827 122.058 120.200 0.052 0.000 2.183 25 E HA 0.235 4.584 4.350 -0.002 0.000 0.250 25 E C -1.161 175.473 176.600 0.056 0.000 0.901 25 E CA -0.406 56.035 56.400 0.067 0.000 0.741 25 E CB 1.632 31.391 29.700 0.098 0.000 1.182 25 E HN 0.121 nan 8.360 nan 0.000 0.425 26 V N 2.907 122.849 119.914 0.047 0.000 2.461 26 V HA 0.109 4.228 4.120 -0.002 0.000 0.275 26 V C 0.516 176.636 176.094 0.043 0.000 1.047 26 V CA -0.433 61.890 62.300 0.039 0.000 0.955 26 V CB 1.139 32.980 31.823 0.031 0.000 0.988 26 V HN 0.649 nan 8.190 nan 0.000 0.471 27 E N 4.271 124.496 120.200 0.041 0.000 2.373 27 E HA 0.447 4.796 4.350 -0.002 0.000 0.263 27 E C -0.977 175.649 176.600 0.044 0.000 1.073 27 E CA -0.492 55.932 56.400 0.041 0.000 0.894 27 E CB 0.956 30.677 29.700 0.036 0.000 1.008 27 E HN 0.612 nan 8.360 nan 0.000 0.420 28 I N 3.837 124.435 120.570 0.047 0.000 2.466 28 I HA 0.124 4.293 4.170 -0.002 0.000 0.279 28 I C -0.317 175.838 176.117 0.063 0.000 1.033 28 I CA -0.674 60.664 61.300 0.063 0.000 1.123 28 I CB 1.469 39.509 38.000 0.067 0.000 1.237 28 I HN 0.490 nan 8.210 nan 0.000 0.460 29 T N 2.738 117.336 114.554 0.074 0.000 2.832 29 T HA 0.414 4.763 4.350 -0.002 0.000 0.296 29 T C -0.036 174.720 174.700 0.093 0.000 0.968 29 T CA -0.682 61.457 62.100 0.065 0.000 1.107 29 T CB 1.684 70.587 68.868 0.058 0.000 0.916 29 T HN 0.603 nan 8.240 nan 0.000 0.517 30 R N 2.425 122.946 120.500 0.034 0.000 2.407 30 R HA 0.324 4.663 4.340 -0.002 0.000 0.298 30 R C 1.386 177.683 176.300 -0.005 0.000 1.166 30 R CA -0.774 55.318 56.100 -0.013 0.000 1.006 30 R CB 0.369 30.576 30.300 -0.155 0.000 1.145 30 R HN 0.731 nan 8.270 nan 0.000 0.538 31 R N 1.712 122.237 120.500 0.042 0.000 2.165 31 R HA -0.223 4.116 4.340 -0.002 0.000 0.254 31 R C 1.725 178.029 176.300 0.007 0.000 1.153 31 R CA 2.183 58.301 56.100 0.031 0.000 0.971 31 R CB -0.296 30.034 30.300 0.049 0.000 0.878 31 R HN 0.780 nan 8.270 nan 0.000 0.449 32 G N 1.554 110.349 108.800 -0.009 0.000 2.442 32 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.219 32 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.219 32 G C 0.890 175.776 174.900 -0.023 0.000 1.141 32 G CA 0.909 45.997 45.100 -0.019 0.000 0.763 32 G HN 0.297 nan 8.290 nan 0.000 0.554 33 R N 0.133 120.613 120.500 -0.032 0.000 3.145 33 R HA 0.374 4.713 4.340 -0.002 0.000 0.253 33 R C -0.530 175.757 176.300 -0.023 0.000 1.289 33 R CA -0.630 55.453 56.100 -0.029 0.000 1.030 33 R CB 0.031 30.307 30.300 -0.040 0.000 1.387 33 R HN 0.316 nan 8.270 nan 0.000 0.466 34 E N 1.883 122.071 120.200 -0.021 0.000 2.371 34 E HA 0.436 4.785 4.350 -0.002 0.000 0.257 34 E C -1.964 174.628 176.600 -0.013 0.000 1.134 34 E CA -1.593 54.800 56.400 -0.012 0.000 0.919 34 E CB 0.411 30.106 29.700 -0.009 0.000 1.025 34 E HN 0.401 nan 8.360 nan 0.000 0.438 35 P HA 0.429 nan 4.420 nan 0.000 0.292 35 P C -1.427 175.879 177.300 0.010 0.000 1.304 35 P CA -0.758 62.345 63.100 0.005 0.000 0.848 35 P CB 1.534 33.243 31.700 0.016 0.000 1.260 36 A N -0.347 122.483 122.820 0.018 0.000 2.389 36 A HA 0.778 5.097 4.320 -0.002 0.000 0.293 36 A C -1.128 176.480 177.584 0.040 0.000 1.186 36 A CA -0.681 51.372 52.037 0.027 0.000 0.828 36 A CB 1.136 20.147 19.000 0.017 0.000 1.369 36 A HN 0.284 nan 8.150 nan 0.000 0.446 37 V N 0.655 120.601 119.914 0.052 0.000 2.760 37 V HA 0.411 4.530 4.120 -0.002 0.000 0.309 37 V C -0.777 175.353 176.094 0.060 0.000 1.077 37 V CA -0.182 62.157 62.300 0.065 0.000 0.910 37 V CB 1.632 33.509 31.823 0.091 0.000 1.008 37 V HN 0.710 nan 8.190 nan 0.000 0.424 38 I N 3.411 124.010 120.570 0.048 0.000 2.412 38 I HA 0.881 5.050 4.170 -0.002 0.000 0.296 38 I C 0.279 176.426 176.117 0.050 0.000 0.987 38 I CA -0.338 60.978 61.300 0.028 0.000 1.180 38 I CB 1.798 39.805 38.000 0.013 0.000 1.340 38 I HN 0.789 nan 8.210 nan 0.000 0.455 39 A N 3.624 126.470 122.820 0.044 0.000 2.602 39 A HA 0.671 4.990 4.320 -0.002 0.000 0.290 39 A C -0.441 177.159 177.584 0.026 0.000 1.114 39 A CA -0.594 51.482 52.037 0.064 0.000 0.683 39 A CB 1.495 20.580 19.000 0.142 0.000 1.281 39 A HN 0.713 nan 8.150 nan 0.000 0.416 40 S N 0.169 115.881 115.700 0.021 0.000 2.572 40 S HA 0.180 4.649 4.470 -0.002 0.000 0.279 40 S C 0.922 175.533 174.600 0.018 0.000 1.341 40 S CA 0.478 58.678 58.200 0.000 0.000 1.043 40 S CB 0.966 64.160 63.200 -0.011 0.000 0.887 40 S HN 0.878 nan 8.310 nan 0.000 0.516 41 K N 2.027 122.426 120.400 -0.002 0.000 2.057 41 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 41 K C 2.293 178.923 176.600 0.051 0.000 1.049 41 K CA 1.263 57.565 56.287 0.025 0.000 0.931 41 K CB -0.877 31.617 32.500 -0.010 0.000 0.714 41 K HN 0.825 nan 8.250 nan 0.000 0.440 42 A N 0.952 123.773 122.820 0.003 0.000 1.884 42 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 42 A C 2.258 179.795 177.584 -0.078 0.000 1.197 42 A CA 2.857 54.879 52.037 -0.025 0.000 0.637 42 A CB -1.430 17.550 19.000 -0.033 0.000 0.827 42 A HN 0.673 nan 8.150 nan 0.000 0.450 43 T N -3.703 110.775 114.554 -0.126 0.000 2.770 43 T HA -0.114 4.235 4.350 -0.002 0.000 0.263 43 T C 1.771 176.212 174.700 -0.430 0.000 1.039 43 T CA 1.402 63.293 62.100 -0.349 0.000 1.142 43 T CB -0.609 68.045 68.868 -0.357 0.000 0.868 43 T HN 0.332 nan 8.240 nan 0.000 0.435 44 F N 2.577 122.368 119.950 -0.265 0.000 2.120 44 F HA -0.111 4.415 4.527 -0.002 0.000 0.300 44 F C 2.524 178.280 175.800 -0.074 0.000 1.095 44 F CA 1.819 59.747 58.000 -0.119 0.000 1.249 44 F CB -0.206 38.770 39.000 -0.041 0.000 0.995 44 F HN 0.077 nan 8.300 nan 0.000 0.480 45 E N 0.363 120.632 120.200 0.115 0.000 2.106 45 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 45 E C 2.412 178.978 176.600 -0.056 0.000 0.984 45 E CA 1.035 57.465 56.400 0.051 0.000 0.806 45 E CB -0.673 29.074 29.700 0.078 0.000 0.750 45 E HN 0.518 nan 8.360 nan 0.000 0.458 46 A N 0.925 123.680 122.820 -0.108 0.000 1.877 46 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 46 A C 1.999 179.577 177.584 -0.010 0.000 1.186 46 A CA 1.231 53.215 52.037 -0.089 0.000 0.620 46 A CB -0.727 18.184 19.000 -0.148 0.000 0.822 46 A HN 0.179 nan 8.150 nan 0.000 0.443 47 Y N -0.011 120.202 120.300 -0.144 0.000 2.163 47 Y HA -0.141 4.408 4.550 -0.002 0.000 0.288 47 Y C 2.359 178.111 175.900 -0.248 0.000 1.136 47 Y CA 1.136 59.120 58.100 -0.194 0.000 1.147 47 Y CB -0.881 37.437 38.460 -0.236 0.000 0.987 47 Y HN 0.354 nan 8.280 nan 0.000 0.509 48 K N 0.822 121.111 120.400 -0.185 0.000 2.063 48 K HA -0.269 4.050 4.320 -0.002 0.000 0.208 48 K C 2.276 178.794 176.600 -0.137 0.000 1.048 48 K CA 1.942 58.094 56.287 -0.224 0.000 0.928 48 K CB -0.146 32.194 32.500 -0.266 0.000 0.713 48 K HN 0.223 nan 8.250 nan 0.000 0.442 49 K N 0.096 120.440 120.400 -0.093 0.000 2.032 49 K HA -0.153 4.166 4.320 -0.002 0.000 0.209 49 K C 1.970 178.504 176.600 -0.110 0.000 1.048 49 K CA 1.433 57.670 56.287 -0.084 0.000 0.927 49 K CB -0.251 32.227 32.500 -0.037 0.000 0.712 49 K HN 0.214 nan 8.250 nan 0.000 0.441 50 A N 0.930 123.708 122.820 -0.070 0.000 1.940 50 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 50 A C 2.318 179.828 177.584 -0.122 0.000 1.176 50 A CA 1.927 53.922 52.037 -0.070 0.000 0.631 50 A CB -0.832 18.154 19.000 -0.023 0.000 0.814 50 A HN 0.527 nan 8.150 nan 0.000 0.446 51 A N -0.606 122.130 122.820 -0.140 0.000 1.902 51 A HA -0.024 4.295 4.320 -0.002 0.000 0.217 51 A C 2.121 179.560 177.584 -0.242 0.000 1.181 51 A CA 1.709 53.646 52.037 -0.166 0.000 0.623 51 A CB -0.585 18.323 19.000 -0.155 0.000 0.818 51 A HN 0.622 nan 8.150 nan 0.000 0.443 52 L N 0.096 121.134 121.223 -0.308 0.000 2.046 52 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 52 L C 1.727 178.110 176.870 -0.811 0.000 1.077 52 L CA 2.401 56.900 54.840 -0.568 0.000 0.747 52 L CB -0.686 41.067 42.059 -0.510 0.000 0.896 52 L HN 0.334 nan 8.230 nan 0.000 0.432 53 D N -0.063 120.067 120.400 -0.450 0.000 2.106 53 D HA -0.217 4.422 4.640 -0.002 0.000 0.191 53 D C 2.195 178.376 176.300 -0.198 0.000 0.997 53 D CA 1.744 55.593 54.000 -0.252 0.000 0.834 53 D CB -0.322 40.430 40.800 -0.080 0.000 0.956 53 D HN 0.483 nan 8.370 nan 0.000 0.448 54 A N 0.737 123.450 122.820 -0.177 0.000 1.908 54 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 54 A C 2.129 179.625 177.584 -0.147 0.000 1.181 54 A CA 1.976 53.938 52.037 -0.124 0.000 0.627 54 A CB -0.654 18.282 19.000 -0.108 0.000 0.818 54 A HN 0.301 nan 8.150 nan 0.000 0.445 55 E N -1.168 118.891 120.200 -0.236 0.000 2.085 55 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 55 E C 1.679 178.197 176.600 -0.136 0.000 0.994 55 E CA 1.422 57.701 56.400 -0.202 0.000 0.801 55 E CB -0.213 29.329 29.700 -0.264 0.000 0.743 55 E HN 0.559 nan 8.360 nan 0.000 0.453 56 F N 0.786 120.567 119.950 -0.282 0.000 2.102 56 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 56 F C 2.474 177.872 175.800 -0.669 0.000 1.105 56 F CA 0.954 58.598 58.000 -0.592 0.000 1.239 56 F CB -1.451 37.196 39.000 -0.587 0.000 0.991 56 F HN 0.105 nan 8.300 nan 0.000 0.474 57 A N 0.358 123.113 122.820 -0.110 0.000 1.892 57 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 57 A C 2.398 179.994 177.584 0.020 0.000 1.188 57 A CA 2.764 54.809 52.037 0.013 0.000 0.631 57 A CB -1.255 17.773 19.000 0.047 0.000 0.822 57 A HN 0.446 nan 8.150 nan 0.000 0.447 58 S N -0.475 115.211 115.700 -0.022 0.000 2.387 58 S HA -0.086 4.383 4.470 -0.002 0.000 0.226 58 S C 1.824 176.429 174.600 0.008 0.000 1.026 58 S CA 1.198 59.398 58.200 0.001 0.000 0.972 58 S CB -0.646 62.545 63.200 -0.015 0.000 0.814 58 S HN 0.422 nan 8.310 nan 0.000 0.477 59 L N 0.958 122.154 121.223 -0.045 0.000 1.989 59 L HA -0.005 4.334 4.340 -0.002 0.000 0.211 59 L C 2.147 179.083 176.870 0.109 0.000 1.071 59 L CA 1.822 56.650 54.840 -0.020 0.000 0.749 59 L CB -0.937 41.057 42.059 -0.108 0.000 0.890 59 L HN 0.176 nan 8.230 nan 0.000 0.431 60 F N 0.387 120.366 119.950 0.049 0.000 2.095 60 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 60 F C 2.455 178.267 175.800 0.020 0.000 1.104 60 F CA 1.331 59.346 58.000 0.025 0.000 1.232 60 F CB -1.527 37.490 39.000 0.027 0.000 0.987 60 F HN 0.207 nan 8.300 nan 0.000 0.475 61 D N -0.229 120.299 120.400 0.214 0.000 2.133 61 D HA -0.170 4.469 4.640 -0.002 0.000 0.192 61 D C 2.266 178.619 176.300 0.087 0.000 1.001 61 D CA 2.218 56.289 54.000 0.119 0.000 0.844 61 D CB -0.878 39.971 40.800 0.081 0.000 0.944 61 D HN 0.212 nan 8.370 nan 0.000 0.447 62 T N 0.823 115.426 114.554 0.081 0.000 2.652 62 T HA -0.091 4.258 4.350 -0.002 0.000 0.267 62 T C 1.623 176.360 174.700 0.062 0.000 1.039 62 T CA 0.745 62.880 62.100 0.059 0.000 1.153 62 T CB -0.235 68.662 68.868 0.049 0.000 0.863 62 T HN 0.147 nan 8.240 nan 0.000 0.428 63 L N 1.452 122.727 121.223 0.088 0.000 2.928 63 L HA 0.264 4.603 4.340 -0.002 0.000 0.236 63 L C 1.410 178.319 176.870 0.064 0.000 1.290 63 L CA -0.099 54.786 54.840 0.075 0.000 1.099 63 L CB -0.238 41.876 42.059 0.092 0.000 1.437 63 L HN 0.159 nan 8.230 nan 0.000 0.493 64 D N -0.247 120.187 120.400 0.056 0.000 2.149 64 D HA -0.189 4.450 4.640 -0.002 0.000 0.201 64 D C 2.306 178.608 176.300 0.003 0.000 0.972 64 D CA 1.350 55.368 54.000 0.031 0.000 0.835 64 D CB 0.456 41.278 40.800 0.037 0.000 0.966 64 D HN 0.204 nan 8.370 nan 0.000 0.476 65 S N -1.367 114.338 115.700 0.008 0.000 2.338 65 S HA -0.148 4.321 4.470 -0.002 0.000 0.218 65 S C 1.994 176.589 174.600 -0.008 0.000 1.032 65 S CA 1.959 60.159 58.200 -0.001 0.000 0.999 65 S CB -0.734 62.468 63.200 0.004 0.000 0.905 65 S HN 0.277 nan 8.310 nan 0.000 0.439 66 T N 2.504 117.057 114.554 -0.002 0.000 2.881 66 T HA -0.008 4.341 4.350 -0.002 0.000 0.270 66 T C 1.664 176.352 174.700 -0.021 0.000 1.068 66 T CA 1.180 63.276 62.100 -0.007 0.000 1.131 66 T CB -0.482 68.387 68.868 0.002 0.000 0.871 66 T HN 0.396 nan 8.240 nan 0.000 0.479 67 N N 1.352 120.032 118.700 -0.032 0.000 2.080 67 N HA -0.002 4.737 4.740 -0.002 0.000 0.189 67 N C 1.854 177.316 175.510 -0.079 0.000 1.036 67 N CA 1.015 54.020 53.050 -0.074 0.000 0.846 67 N CB -0.187 38.223 38.487 -0.128 0.000 1.015 67 N HN 0.392 nan 8.380 nan 0.000 0.423 68 K N 0.885 121.247 120.400 -0.064 0.000 2.103 68 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 68 K C 1.914 178.489 176.600 -0.042 0.000 1.048 68 K CA 1.077 57.331 56.287 -0.055 0.000 0.930 68 K CB -0.051 32.426 32.500 -0.039 0.000 0.716 68 K HN 0.333 nan 8.250 nan 0.000 0.444 69 E N 0.968 121.148 120.200 -0.033 0.000 2.047 69 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 69 E C 1.964 178.547 176.600 -0.028 0.000 0.987 69 E CA 0.701 57.086 56.400 -0.025 0.000 0.799 69 E CB 0.055 29.745 29.700 -0.018 0.000 0.752 69 E HN 0.219 nan 8.360 nan 0.000 0.449 70 L N 0.584 121.787 121.223 -0.033 0.000 2.191 70 L HA -0.173 4.166 4.340 -0.002 0.000 0.212 70 L C 2.409 179.256 176.870 -0.038 0.000 1.103 70 L CA 0.449 55.269 54.840 -0.033 0.000 0.769 70 L CB -0.237 41.801 42.059 -0.036 0.000 0.908 70 L HN 0.120 nan 8.230 nan 0.000 0.438 71 V N -0.457 119.429 119.914 -0.047 0.000 2.407 71 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 71 V C 1.514 177.588 176.094 -0.034 0.000 1.055 71 V CA 1.538 63.810 62.300 -0.047 0.000 1.049 71 V CB -0.579 31.211 31.823 -0.055 0.000 0.662 71 V HN 0.532 nan 8.190 nan 0.000 0.455 72 N N 0.468 119.151 118.700 -0.029 0.000 2.322 72 N HA 0.173 4.912 4.740 -0.002 0.000 0.216 72 N C 0.446 175.945 175.510 -0.019 0.000 1.144 72 N CA 0.190 53.227 53.050 -0.022 0.000 0.830 72 N CB 0.299 38.774 38.487 -0.020 0.000 1.034 72 N HN 0.571 nan 8.380 nan 0.000 0.484 73 R N 0.000 120.488 120.500 -0.020 0.000 2.786 73 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 73 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 73 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 73 R HN 0.000 nan 8.270 nan 0.000 0.535