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 1vov_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N 0.953 121.525 120.570 0.002 0.000 2.530 4 I HA 0.465 4.635 4.170 0.000 0.000 0.297 4 I C -0.244 175.875 176.117 0.003 0.000 1.011 4 I CA -0.999 60.303 61.300 0.002 0.000 1.107 4 I CB 1.945 39.947 38.000 0.002 0.000 1.285 4 I HN 0.173 nan 8.210 nan 0.000 0.436 5 R N 6.287 126.789 120.500 0.003 0.000 2.562 5 R HA 0.830 5.170 4.340 0.000 0.000 0.298 5 R C -1.523 174.779 176.300 0.004 0.000 0.961 5 R CA -0.397 55.705 56.100 0.004 0.000 0.881 5 R CB 1.558 31.860 30.300 0.004 0.000 1.159 5 R HN 0.637 nan 8.270 nan 0.000 0.450 6 I N 1.505 122.078 120.570 0.005 0.000 3.264 6 I HA 0.569 4.739 4.170 0.000 0.000 0.315 6 I C -1.030 175.092 176.117 0.007 0.000 1.154 6 I CA -1.136 60.167 61.300 0.005 0.000 0.962 6 I CB 2.483 40.486 38.000 0.005 0.000 1.265 6 I HN 0.552 nan 8.210 nan 0.000 0.463 7 K N 2.101 122.505 120.400 0.007 0.000 2.622 7 K HA 0.634 4.954 4.320 0.000 0.000 0.273 7 K C -2.319 174.286 176.600 0.008 0.000 0.957 7 K CA -0.545 55.748 56.287 0.010 0.000 0.861 7 K CB 2.129 34.635 32.500 0.010 0.000 1.405 7 K HN 0.638 nan 8.250 nan 0.000 0.406 8 L N 2.352 123.583 121.223 0.014 0.000 2.230 8 L HA 0.749 5.089 4.340 0.000 0.000 0.255 8 L C -0.411 176.468 176.870 0.016 0.000 1.039 8 L CA -1.216 53.632 54.840 0.012 0.000 0.846 8 L CB 2.038 44.108 42.059 0.018 0.000 1.419 8 L HN 0.800 nan 8.230 nan 0.000 0.435 9 R N -0.593 119.911 120.500 0.007 0.000 2.774 9 R HA 0.796 5.136 4.340 0.000 0.000 0.279 9 R C -1.083 175.197 176.300 -0.033 0.000 1.022 9 R CA -0.774 55.328 56.100 0.002 0.000 0.855 9 R CB 1.542 31.828 30.300 -0.023 0.000 1.279 9 R HN 0.817 nan 8.270 nan 0.000 0.485 10 G N -0.419 108.354 108.800 -0.046 0.000 2.313 10 G HA2 0.359 4.319 3.960 0.000 0.000 0.296 10 G HA3 0.359 4.319 3.960 0.000 0.000 0.296 10 G C -1.227 173.712 174.900 0.066 0.000 1.356 10 G CA -0.786 44.244 45.100 -0.117 0.000 0.833 10 G HN 0.397 nan 8.290 nan 0.000 0.552 11 F N -0.683 119.308 119.950 0.068 0.000 2.376 11 F HA 0.320 4.847 4.527 0.000 0.000 0.234 11 F C 1.282 177.187 175.800 0.175 0.000 1.010 11 F CA -0.149 57.888 58.000 0.061 0.000 1.100 11 F CB 0.324 39.353 39.000 0.048 0.000 1.360 11 F HN 0.341 nan 8.300 nan 0.000 0.649 12 D N 1.853 122.491 120.400 0.397 0.000 2.376 12 D HA -0.115 4.525 4.640 0.000 0.000 0.278 12 D C 1.088 177.581 176.300 0.323 0.000 1.384 12 D CA 0.104 54.296 54.000 0.321 0.000 1.033 12 D CB 0.236 41.161 40.800 0.208 0.000 1.102 12 D HN 0.480 nan 8.370 nan 0.000 0.530 13 H N 3.907 123.103 119.070 0.210 0.000 2.518 13 H HA -0.091 4.465 4.556 0.000 0.000 0.289 13 H C 0.966 176.329 175.328 0.059 0.000 1.051 13 H CA 0.773 56.895 56.048 0.125 0.000 1.280 13 H CB -0.071 29.692 29.762 0.002 0.000 1.380 13 H HN 0.406 nan 8.280 nan 0.000 0.566 14 K N -0.141 120.063 120.400 -0.327 0.000 2.211 14 K HA -0.099 4.221 4.320 0.000 0.000 0.204 14 K C 1.966 178.483 176.600 -0.138 0.000 1.047 14 K CA 1.669 57.753 56.287 -0.339 0.000 0.935 14 K CB 0.094 32.505 32.500 -0.148 0.000 0.728 14 K HN 0.311 nan 8.250 nan 0.000 0.452 15 T N -0.218 114.312 114.554 -0.040 0.000 2.990 15 T HA 0.202 4.552 4.350 0.000 0.000 0.250 15 T C 1.502 176.205 174.700 0.006 0.000 1.041 15 T CA -0.151 61.943 62.100 -0.010 0.000 1.010 15 T CB 0.184 69.062 68.868 0.016 0.000 1.003 15 T HN -0.003 nan 8.240 nan 0.000 0.499 16 L N 0.853 122.097 121.223 0.036 0.000 1.993 16 L HA 0.038 4.378 4.340 0.000 0.000 0.206 16 L C 2.436 179.325 176.870 0.031 0.000 1.074 16 L CA 1.432 56.307 54.840 0.059 0.000 0.746 16 L CB -0.594 41.549 42.059 0.141 0.000 0.896 16 L HN 0.194 nan 8.230 nan 0.000 0.435 17 D N 0.515 120.926 120.400 0.018 0.000 2.221 17 D HA -0.154 4.486 4.640 0.000 0.000 0.204 17 D C 2.026 178.315 176.300 -0.019 0.000 0.982 17 D CA 1.386 55.386 54.000 -0.001 0.000 0.857 17 D CB 0.058 40.848 40.800 -0.017 0.000 0.934 17 D HN 0.370 nan 8.370 nan 0.000 0.475 18 A N 1.002 123.802 122.820 -0.034 0.000 1.825 18 A HA -0.154 4.166 4.320 0.000 0.000 0.214 18 A C 2.346 179.922 177.584 -0.013 0.000 1.206 18 A CA 1.827 53.846 52.037 -0.030 0.000 0.609 18 A CB -0.992 17.986 19.000 -0.037 0.000 0.851 18 A HN 0.209 nan 8.150 nan 0.000 0.445 19 S N -0.369 115.327 115.700 -0.007 0.000 2.440 19 S HA -0.108 4.362 4.470 0.000 0.000 0.240 19 S C 1.950 176.551 174.600 0.001 0.000 1.014 19 S CA 1.569 59.767 58.200 -0.002 0.000 0.980 19 S CB -0.685 62.515 63.200 0.001 0.000 0.775 19 S HN 0.858 nan 8.310 nan 0.000 0.499 20 A N 1.117 123.940 122.820 0.004 0.000 1.836 20 A HA -0.178 4.142 4.320 0.000 0.000 0.215 20 A C 2.064 179.650 177.584 0.003 0.000 1.214 20 A CA 2.004 54.045 52.037 0.007 0.000 0.636 20 A CB -1.198 17.808 19.000 0.011 0.000 0.847 20 A HN 0.538 nan 8.150 nan 0.000 0.451 21 Q N -0.562 119.238 119.800 0.001 0.000 2.500 21 Q HA -0.005 4.335 4.340 0.000 0.000 0.213 21 Q C 1.764 177.763 176.000 -0.002 0.000 0.974 21 Q CA 1.219 57.022 55.803 -0.000 0.000 0.918 21 Q CB -0.339 28.398 28.738 -0.002 0.000 0.980 21 Q HN 0.736 nan 8.270 nan 0.000 0.505 22 K N -0.293 120.105 120.400 -0.003 0.000 2.160 22 K HA -0.171 4.149 4.320 0.000 0.000 0.206 22 K C 0.743 177.342 176.600 -0.002 0.000 1.047 22 K CA 1.175 57.460 56.287 -0.003 0.000 0.930 22 K CB 0.129 32.627 32.500 -0.004 0.000 0.720 22 K HN 0.167 nan 8.250 nan 0.000 0.450 23 I N -1.473 119.096 120.570 -0.001 0.000 3.718 23 I HA -0.091 4.079 4.170 0.000 0.000 0.297 23 I C 1.652 177.769 176.117 0.001 0.000 1.220 23 I CA 0.194 61.494 61.300 -0.000 0.000 1.381 23 I CB 0.274 38.274 38.000 -0.000 0.000 1.238 23 I HN -0.184 nan 8.210 nan 0.000 0.448 24 V N 0.934 120.849 119.914 0.001 0.000 2.231 24 V HA -0.321 3.799 4.120 0.000 0.000 0.248 24 V C 2.331 178.426 176.094 0.001 0.000 1.054 24 V CA 2.166 64.468 62.300 0.002 0.000 1.015 24 V CB -0.763 31.062 31.823 0.004 0.000 0.638 24 V HN 0.426 nan 8.190 nan 0.000 0.444 25 E N 0.392 120.592 120.200 0.001 0.000 2.171 25 E HA -0.181 4.169 4.350 0.000 0.000 0.197 25 E C 1.624 178.224 176.600 -0.000 0.000 0.997 25 E CA 1.136 57.536 56.400 0.000 0.000 0.810 25 E CB -0.300 29.400 29.700 -0.001 0.000 0.738 25 E HN 0.597 nan 8.360 nan 0.000 0.467 26 A N 0.147 122.967 122.820 -0.000 0.000 2.810 26 A HA 0.343 4.663 4.320 0.000 0.000 0.247 26 A C 1.040 178.624 177.584 0.000 0.000 1.576 26 A CA 0.762 52.799 52.037 -0.000 0.000 1.294 26 A CB -0.401 18.599 19.000 -0.001 0.000 0.976 26 A HN 0.256 nan 8.150 nan 0.000 0.631 27 A N -0.678 122.143 122.820 0.000 0.000 1.996 27 A HA 0.191 4.511 4.320 0.000 0.000 0.185 27 A C 1.715 179.299 177.584 0.001 0.000 1.803 27 A CA 0.077 52.114 52.037 0.001 0.000 1.335 27 A CB -0.029 18.972 19.000 0.001 0.000 1.486 27 A HN 0.405 nan 8.150 nan 0.000 0.408 28 R N 0.900 121.400 120.500 0.001 0.000 2.200 28 R HA -0.109 4.231 4.340 0.000 0.000 0.234 28 R C 1.858 178.158 176.300 0.001 0.000 1.127 28 R CA 1.327 57.427 56.100 0.001 0.000 0.989 28 R CB -0.295 30.005 30.300 0.001 0.000 0.869 28 R HN 0.509 nan 8.270 nan 0.000 0.459 29 R N 0.084 120.584 120.500 0.000 0.000 2.170 29 R HA -0.116 4.224 4.340 0.000 0.000 0.242 29 R C 1.796 178.097 176.300 0.000 0.000 1.145 29 R CA 1.812 57.912 56.100 0.000 0.000 0.984 29 R CB -0.092 30.208 30.300 0.000 0.000 0.869 29 R HN 0.291 nan 8.270 nan 0.000 0.455 30 S N -1.895 113.805 115.700 0.000 0.000 2.648 30 S HA 0.177 4.647 4.470 0.000 0.000 0.270 30 S C 0.805 175.406 174.600 0.001 0.000 1.080 30 S CA -0.221 57.980 58.200 0.001 0.000 1.159 30 S CB 0.762 63.962 63.200 0.000 0.000 1.091 30 S HN 0.303 nan 8.310 nan 0.000 0.605 31 G N 1.445 110.246 108.800 0.001 0.000 2.588 31 G HA2 0.672 4.632 3.960 0.000 0.000 0.281 31 G HA3 0.672 4.632 3.960 0.000 0.000 0.281 31 G C 0.478 175.379 174.900 0.001 0.000 1.236 31 G CA -0.199 44.902 45.100 0.001 0.000 0.969 31 G HN 0.559 nan 8.290 nan 0.000 0.504 32 A N -0.932 121.889 122.820 0.001 0.000 3.155 32 A HA 0.270 4.590 4.320 0.000 0.000 0.170 32 A C 1.745 179.330 177.584 0.002 0.000 2.084 32 A CA 0.728 52.766 52.037 0.001 0.000 1.019 32 A CB -0.502 18.499 19.000 0.002 0.000 1.912 32 A HN 0.630 nan 8.150 nan 0.000 0.816 33 Q N -0.926 118.875 119.800 0.002 0.000 2.437 33 Q HA 0.167 4.507 4.340 0.000 0.000 0.210 33 Q C -0.415 175.586 176.000 0.002 0.000 0.972 33 Q CA 0.770 56.574 55.803 0.002 0.000 0.903 33 Q CB -0.579 28.160 28.738 0.002 0.000 0.967 33 Q HN 0.636 nan 8.270 nan 0.000 0.486 34 V N -0.743 119.172 119.914 0.002 0.000 3.713 34 V HA -0.345 3.775 4.120 0.000 0.000 0.529 34 V C 1.168 177.264 176.094 0.004 0.000 0.682 34 V CA 0.582 62.883 62.300 0.003 0.000 2.089 34 V CB -1.317 30.508 31.823 0.003 0.000 2.494 34 V HN 0.482 nan 8.190 nan 0.000 0.516 35 S N 0.875 116.577 115.700 0.004 0.000 2.482 35 S HA 0.256 4.726 4.470 0.000 0.000 0.226 35 S C 0.851 175.454 174.600 0.005 0.000 1.048 35 S CA 2.002 60.205 58.200 0.005 0.000 1.158 35 S CB -0.424 62.779 63.200 0.006 0.000 1.130 35 S HN 2.658 nan 8.310 nan 0.000 0.413 36 G N 0.872 109.676 108.800 0.006 0.000 2.357 36 G HA2 0.209 4.169 3.960 0.000 0.000 0.643 36 G HA3 0.209 4.169 3.960 0.000 0.000 0.643 36 G C -3.405 171.500 174.900 0.008 0.000 1.358 36 G CA -0.811 44.293 45.100 0.006 0.000 0.986 36 G HN 0.268 nan 8.290 nan 0.000 0.620 37 P HA 0.377 nan 4.420 nan 0.000 0.268 37 P C 0.047 177.354 177.300 0.011 0.000 1.282 37 P CA 0.104 63.209 63.100 0.010 0.000 0.880 37 P CB -0.179 31.525 31.700 0.008 0.000 0.971 38 I N 2.907 123.485 120.570 0.015 0.000 2.405 38 I HA 0.357 4.527 4.170 0.000 0.000 0.280 38 I C -1.433 174.697 176.117 0.023 0.000 1.027 38 I CA -2.943 58.367 61.300 0.016 0.000 1.161 38 I CB 1.811 39.820 38.000 0.016 0.000 1.300 38 I HN 0.018 nan 8.210 nan 0.000 0.463 39 P HA -0.145 nan 4.420 nan 0.000 0.216 39 P C 0.480 177.807 177.300 0.046 0.000 1.153 39 P CA 0.870 63.984 63.100 0.025 0.000 0.858 39 P CB 0.265 31.968 31.700 0.006 0.000 0.789 40 L N -2.515 118.732 121.223 0.039 0.000 0.588 40 L HA -0.093 4.247 4.340 0.000 0.000 0.356 40 L C -2.093 174.815 176.870 0.062 0.000 1.005 40 L CA -0.882 53.985 54.840 0.046 0.000 1.223 40 L CB -1.949 40.140 42.059 0.050 0.000 0.021 40 L HN 0.116 nan 8.230 nan 0.000 0.093 41 P HA -0.019 nan 4.420 nan 0.000 0.269 41 P C -0.315 177.039 177.300 0.089 0.000 1.205 41 P CA 0.169 63.303 63.100 0.057 0.000 0.780 41 P CB 0.302 32.023 31.700 0.035 0.000 0.858 42 T N 3.063 117.674 114.554 0.095 0.000 2.910 42 T HA 0.205 4.555 4.350 0.000 0.000 0.323 42 T C 0.633 175.350 174.700 0.029 0.000 1.091 42 T CA -0.442 61.722 62.100 0.107 0.000 0.960 42 T CB -0.312 68.659 68.868 0.171 0.000 1.024 42 T HN 0.226 nan 8.240 nan 0.000 0.509 43 R N 2.770 123.277 120.500 0.013 0.000 2.808 43 R HA 0.136 4.476 4.340 0.000 0.000 0.248 43 R C 0.253 176.532 176.300 -0.035 0.000 1.539 43 R CA -0.254 55.842 56.100 -0.006 0.000 1.071 43 R CB -0.552 29.751 30.300 0.005 0.000 1.172 43 R HN 0.409 nan 8.270 nan 0.000 0.579 44 V N 3.346 123.232 119.914 -0.046 0.000 3.032 44 V HA -0.038 4.082 4.120 0.000 0.000 0.307 44 V C 0.980 176.999 176.094 -0.126 0.000 1.097 44 V CA 0.351 62.604 62.300 -0.078 0.000 1.191 44 V CB 0.416 32.199 31.823 -0.066 0.000 0.964 44 V HN 0.599 nan 8.190 nan 0.000 0.494 45 R N 3.427 123.809 120.500 -0.197 0.000 2.467 45 R HA 0.406 4.746 4.340 0.000 0.000 0.299 45 R C -0.855 175.034 176.300 -0.684 0.000 1.120 45 R CA -0.694 55.159 56.100 -0.411 0.000 0.940 45 R CB 1.392 31.472 30.300 -0.365 0.000 1.161 45 R HN 0.549 nan 8.270 nan 0.000 0.506 46 R N 3.049 123.234 120.500 -0.525 0.000 2.221 46 R HA 0.415 4.755 4.340 0.000 0.000 0.327 46 R C -0.102 175.935 176.300 -0.439 0.000 1.033 46 R CA -0.238 55.648 56.100 -0.357 0.000 0.887 46 R CB 0.451 30.687 30.300 -0.107 0.000 1.057 46 R HN 0.257 nan 8.270 nan 0.000 0.455 47 F N -0.143 119.892 119.950 0.142 0.000 2.525 47 F HA 0.590 5.117 4.527 0.000 0.000 0.346 47 F C 0.604 176.494 175.800 0.150 0.000 1.072 47 F CA -0.701 57.364 58.000 0.107 0.000 1.033 47 F CB 1.368 40.401 39.000 0.054 0.000 1.324 47 F HN 0.195 nan 8.300 nan 0.000 0.491 48 T N 0.521 115.208 114.554 0.220 0.000 3.435 48 T HA 0.493 4.843 4.350 0.000 0.000 0.344 48 T C -1.605 173.077 174.700 -0.029 0.000 1.211 48 T CA -0.635 61.463 62.100 -0.004 0.000 1.104 48 T CB 1.485 70.117 68.868 -0.394 0.000 1.196 48 T HN 0.370 nan 8.240 nan 0.000 0.471 49 V N 3.932 123.864 119.914 0.030 0.000 2.407 49 V HA 0.451 4.571 4.120 0.000 0.000 0.291 49 V C 0.178 176.282 176.094 0.016 0.000 1.018 49 V CA -0.928 61.351 62.300 -0.034 0.000 0.842 49 V CB 1.483 33.230 31.823 -0.126 0.000 0.996 49 V HN 0.856 nan 8.190 nan 0.000 0.426 50 I N 5.211 125.773 120.570 -0.013 0.000 2.581 50 I HA 0.130 4.300 4.170 0.000 0.000 0.285 50 I C 1.646 177.782 176.117 0.030 0.000 1.129 50 I CA 0.202 61.506 61.300 0.007 0.000 1.397 50 I CB 0.240 38.242 38.000 0.002 0.000 1.399 50 I HN 0.637 nan 8.210 nan 0.000 0.537 51 R N 4.428 124.955 120.500 0.046 0.000 2.237 51 R HA 0.043 4.383 4.340 0.000 0.000 0.219 51 R C 0.726 177.055 176.300 0.048 0.000 1.080 51 R CA 0.404 56.535 56.100 0.052 0.000 0.995 51 R CB 0.039 30.370 30.300 0.051 0.000 0.875 51 R HN 0.858 nan 8.270 nan 0.000 0.462 52 G N 1.568 110.402 108.800 0.056 0.000 2.505 52 G HA2 0.235 4.195 3.960 0.000 0.000 0.292 52 G HA3 0.235 4.195 3.960 0.000 0.000 0.292 52 G C -2.815 172.154 174.900 0.115 0.000 1.332 52 G CA -0.860 44.288 45.100 0.081 0.000 1.286 52 G HN -0.171 nan 8.290 nan 0.000 0.606 53 P HA 0.622 nan 4.420 nan 0.000 0.307 53 P C -0.276 177.216 177.300 0.320 0.000 1.306 53 P CA -0.487 62.722 63.100 0.180 0.000 0.742 53 P CB 0.466 32.290 31.700 0.206 0.000 1.349 54 F N -1.867 118.096 119.950 0.020 0.000 2.146 54 F HA -0.229 4.298 4.527 0.000 0.000 0.375 54 F C 1.323 177.146 175.800 0.038 0.000 1.135 54 F CA 1.383 59.396 58.000 0.023 0.000 1.259 54 F CB -1.950 37.062 39.000 0.020 0.000 1.902 54 F HN 0.687 nan 8.300 nan 0.000 0.753 55 K N 0.907 121.373 120.400 0.111 0.000 1.786 55 K HA -0.315 4.005 4.320 0.000 0.000 0.615 55 K C -0.126 176.568 176.600 0.157 0.000 1.705 55 K CA 0.706 57.045 56.287 0.088 0.000 1.113 55 K CB -0.408 32.129 32.500 0.062 0.000 1.859 55 K HN 1.028 nan 8.250 nan 0.000 0.668 56 H N 0.264 119.358 119.070 0.041 0.000 2.673 56 H HA -0.096 4.460 4.556 0.000 0.000 0.318 56 H C -0.001 175.346 175.328 0.031 0.000 0.998 56 H CA 1.550 57.619 56.048 0.035 0.000 1.045 56 H CB -0.714 29.072 29.762 0.040 0.000 1.623 56 H HN 0.578 nan 8.280 nan 0.000 0.359 57 K N 0.983 121.478 120.400 0.159 0.000 3.354 57 K HA 0.012 4.332 4.320 0.000 0.000 0.295 57 K C -0.552 176.096 176.600 0.079 0.000 0.831 57 K CA 0.623 56.965 56.287 0.092 0.000 1.056 57 K CB 0.351 32.887 32.500 0.059 0.000 1.090 57 K HN 0.155 nan 8.250 nan 0.000 0.410 58 D N 0.927 121.371 120.400 0.073 0.000 2.879 58 D HA 0.105 4.745 4.640 0.000 0.000 0.351 58 D C -0.463 175.841 176.300 0.007 0.000 1.239 58 D CA -0.187 53.832 54.000 0.031 0.000 0.771 58 D CB 1.330 42.137 40.800 0.012 0.000 1.176 58 D HN 0.182 nan 8.370 nan 0.000 0.496 59 S N 0.005 115.719 115.700 0.024 0.000 3.128 59 S HA 0.264 4.734 4.470 0.000 0.000 0.171 59 S C 0.900 175.520 174.600 0.033 0.000 0.707 59 S CA -0.082 58.132 58.200 0.023 0.000 0.851 59 S CB 1.052 64.272 63.200 0.033 0.000 0.872 59 S HN 0.246 nan 8.310 nan 0.000 0.724 60 R N 1.564 122.083 120.500 0.031 0.000 3.853 60 R HA -0.256 4.084 4.340 0.000 0.000 0.440 60 R C -0.381 175.953 176.300 0.055 0.000 0.241 60 R CA 2.103 58.216 56.100 0.021 0.000 1.395 60 R CB -1.323 28.976 30.300 -0.002 0.000 0.984 60 R HN 0.739 nan 8.270 nan 0.000 0.570 61 E N -1.574 118.664 120.200 0.064 0.000 7.757 61 E HA -0.139 4.211 4.350 0.000 0.000 0.466 61 E C -1.227 175.462 176.600 0.150 0.000 0.632 61 E CA 0.537 57.024 56.400 0.145 0.000 1.317 61 E CB -0.645 29.117 29.700 0.104 0.000 0.966 61 E HN 0.563 nan 8.360 nan 0.000 0.262 62 H N 1.752 120.896 119.070 0.123 0.000 2.530 62 H HA 0.682 5.238 4.556 0.000 0.000 0.342 62 H C -0.132 175.347 175.328 0.250 0.000 1.312 62 H CA -0.230 55.950 56.048 0.219 0.000 1.376 62 H CB 0.645 30.479 29.762 0.120 0.000 1.692 62 H HN 0.278 nan 8.280 nan 0.000 0.622 63 F N -0.867 119.244 119.950 0.268 0.000 2.692 63 F HA 0.250 4.777 4.527 0.000 0.000 0.320 63 F C -0.703 175.326 175.800 0.382 0.000 1.123 63 F CA -0.681 57.482 58.000 0.272 0.000 0.961 63 F CB 2.086 41.231 39.000 0.241 0.000 1.383 63 F HN 0.656 nan 8.300 nan 0.000 0.483 64 E N 0.395 120.971 120.200 0.627 0.000 2.439 64 E HA 0.718 5.068 4.350 0.000 0.000 0.279 64 E C -2.101 174.760 176.600 0.435 0.000 1.077 64 E CA -1.012 55.633 56.400 0.409 0.000 0.849 64 E CB 2.585 32.359 29.700 0.123 0.000 1.408 64 E HN 0.654 nan 8.360 nan 0.000 0.457 65 L N 0.051 121.402 121.223 0.214 0.000 2.592 65 L HA 0.614 4.954 4.340 0.000 0.000 0.258 65 L C -1.415 175.382 176.870 -0.121 0.000 0.926 65 L CA -0.719 54.134 54.840 0.022 0.000 0.885 65 L CB 1.674 43.799 42.059 0.109 0.000 1.380 65 L HN 0.788 nan 8.230 nan 0.000 0.415 66 R N 1.859 122.229 120.500 -0.217 0.000 2.543 66 R HA 0.801 5.141 4.340 0.000 0.000 0.268 66 R C -1.135 174.996 176.300 -0.281 0.000 1.067 66 R CA -0.566 55.385 56.100 -0.247 0.000 1.142 66 R CB 1.085 31.246 30.300 -0.232 0.000 1.110 66 R HN 0.545 nan 8.270 nan 0.000 0.549 67 T N 1.454 115.748 114.554 -0.434 0.000 3.143 67 T HA 0.279 4.629 4.350 0.000 0.000 0.312 67 T C -1.460 173.040 174.700 -0.334 0.000 0.986 67 T CA -0.798 61.163 62.100 -0.232 0.000 1.024 67 T CB 0.772 69.619 68.868 -0.035 0.000 1.030 67 T HN 0.551 nan 8.240 nan 0.000 0.448 68 H N 3.380 122.529 119.070 0.132 0.000 2.953 68 H HA 0.340 4.896 4.556 0.000 0.000 0.290 68 H C -0.302 175.069 175.328 0.071 0.000 1.113 68 H CA -0.982 55.120 56.048 0.089 0.000 1.454 68 H CB 0.818 30.641 29.762 0.102 0.000 1.525 68 H HN 0.616 nan 8.280 nan 0.000 0.505 69 N N 2.257 121.047 118.700 0.149 0.000 2.472 69 N HA 0.404 5.144 4.740 0.000 0.000 0.289 69 N C -0.018 175.538 175.510 0.076 0.000 1.156 69 N CA -0.716 52.388 53.050 0.090 0.000 0.940 69 N CB 2.096 40.619 38.487 0.060 0.000 1.200 69 N HN 0.259 nan 8.380 nan 0.000 0.511 70 R N -0.032 120.500 120.500 0.053 0.000 2.950 70 R HA 0.500 4.840 4.340 0.000 0.000 0.253 70 R C 0.153 176.469 176.300 0.028 0.000 1.168 70 R CA -0.865 55.260 56.100 0.040 0.000 1.014 70 R CB 0.519 30.841 30.300 0.036 0.000 1.228 70 R HN 0.541 nan 8.270 nan 0.000 0.487 71 L N -0.188 121.048 121.223 0.022 0.000 2.567 71 L HA 0.106 4.446 4.340 0.000 0.000 0.228 71 L C 1.054 177.931 176.870 0.013 0.000 1.046 71 L CA 0.866 55.716 54.840 0.017 0.000 1.013 71 L CB -0.381 41.688 42.059 0.016 0.000 1.944 71 L HN 0.488 nan 8.230 nan 0.000 0.510 72 V N 0.611 120.533 119.914 0.012 0.000 0.663 72 V HA -0.383 3.737 4.120 0.000 0.000 0.092 72 V C 0.480 176.579 176.094 0.008 0.000 1.173 72 V CA 2.155 64.461 62.300 0.010 0.000 3.186 72 V CB -1.507 30.321 31.823 0.008 0.000 0.398 72 V HN 0.853 nan 8.190 nan 0.000 0.384 73 D N 0.194 120.598 120.400 0.007 0.000 4.733 73 D HA -0.170 4.470 4.640 0.000 0.000 0.239 73 D C -0.786 175.517 176.300 0.005 0.000 1.075 73 D CA 1.218 55.221 54.000 0.006 0.000 1.258 73 D CB -0.802 40.002 40.800 0.006 0.000 0.761 73 D HN 0.817 nan 8.370 nan 0.000 0.378 74 I N 5.123 125.696 120.570 0.004 0.000 2.555 74 I HA 0.300 4.470 4.170 0.000 0.000 0.275 74 I C 0.759 176.878 176.117 0.003 0.000 1.082 74 I CA -1.005 60.297 61.300 0.003 0.000 1.167 74 I CB 0.515 38.517 38.000 0.003 0.000 1.312 74 I HN 0.331 nan 8.210 nan 0.000 0.493 75 I N 5.878 126.450 120.570 0.003 0.000 2.815 75 I HA -0.068 4.102 4.170 0.000 0.000 0.291 75 I C 0.328 176.447 176.117 0.002 0.000 1.209 75 I CA 0.343 61.645 61.300 0.003 0.000 1.431 75 I CB 0.101 38.102 38.000 0.003 0.000 1.351 75 I HN 0.663 nan 8.210 nan 0.000 0.585 76 N N 4.135 122.836 118.700 0.002 0.000 2.610 76 N HA -0.114 4.626 4.740 0.000 0.000 0.271 76 N C -2.197 173.314 175.510 0.002 0.000 1.146 76 N CA 0.109 53.160 53.050 0.002 0.000 0.711 76 N CB -1.161 37.327 38.487 0.002 0.000 0.883 76 N HN 0.461 nan 8.380 nan 0.000 0.548 77 P HA 0.188 nan 4.420 nan 0.000 0.323 77 P C -0.442 176.858 177.300 0.001 0.000 1.319 77 P CA -0.050 63.051 63.100 0.001 0.000 0.741 77 P CB 0.803 32.504 31.700 0.001 0.000 1.545 78 N N -0.296 118.405 118.700 0.001 0.000 2.571 78 N HA 0.069 4.809 4.740 0.000 0.000 0.286 78 N C 0.916 176.426 175.510 0.001 0.000 1.138 78 N CA -0.506 52.544 53.050 0.001 0.000 0.859 78 N CB 1.912 40.400 38.487 0.001 0.000 1.414 78 N HN 0.399 nan 8.380 nan 0.000 0.529 79 R N 2.095 122.596 120.500 0.001 0.000 2.343 79 R HA -0.290 4.050 4.340 0.000 0.000 0.192 79 R C 0.694 176.994 176.300 0.000 0.000 0.995 79 R CA 2.021 58.121 56.100 0.000 0.000 0.377 79 R CB -0.446 29.854 30.300 0.000 0.000 0.707 79 R HN 0.601 nan 8.270 nan 0.000 0.254 80 K N 0.292 120.692 120.400 0.000 0.000 2.914 80 K HA -0.027 4.293 4.320 0.000 0.000 0.246 80 K C 0.100 176.700 176.600 0.000 0.000 0.949 80 K CA 1.236 57.523 56.287 0.000 0.000 1.136 80 K CB 0.080 32.580 32.500 0.000 0.000 0.976 80 K HN 0.460 nan 8.250 nan 0.000 0.473 81 T N -1.499 113.055 114.554 0.000 0.000 3.074 81 T HA 0.160 4.510 4.350 0.000 0.000 0.258 81 T C 1.320 176.020 174.700 0.000 0.000 0.891 81 T CA -0.286 61.814 62.100 0.000 0.000 0.867 81 T CB 0.120 68.988 68.868 0.001 0.000 1.261 81 T HN 0.067 nan 8.240 nan 0.000 0.537 82 I N 1.378 121.948 120.570 0.000 0.000 2.490 82 I HA 0.153 4.323 4.170 0.000 0.000 0.234 82 I C 2.354 178.471 176.117 0.000 0.000 1.066 82 I CA 0.920 62.220 61.300 0.000 0.000 1.405 82 I CB -0.094 37.906 38.000 0.000 0.000 1.191 82 I HN 0.108 nan 8.210 nan 0.000 0.433 83 E N 0.876 121.076 120.200 0.000 0.000 2.516 83 E HA -0.175 4.175 4.350 0.000 0.000 0.199 83 E C 1.729 178.329 176.600 -0.000 0.000 1.069 83 E CA 0.193 56.593 56.400 -0.000 0.000 0.876 83 E CB 0.255 29.955 29.700 -0.000 0.000 0.843 83 E HN 0.385 nan 8.360 nan 0.000 0.530 84 Q N 0.273 120.073 119.800 -0.000 0.000 1.224 84 Q HA -0.098 4.242 4.340 0.000 0.000 0.719 84 Q C 2.003 178.003 176.000 -0.000 0.000 0.890 84 Q CA 0.580 56.383 55.803 -0.000 0.000 0.894 84 Q CB -0.185 28.553 28.738 -0.000 0.000 1.169 84 Q HN 0.298 nan 8.270 nan 0.000 0.295 85 L N 0.342 121.565 121.223 -0.000 0.000 2.263 85 L HA -0.244 4.096 4.340 0.000 0.000 0.216 85 L C 2.146 179.016 176.870 -0.001 0.000 1.111 85 L CA 0.849 55.688 54.840 -0.001 0.000 0.773 85 L CB -0.323 41.735 42.059 -0.000 0.000 0.906 85 L HN 0.675 nan 8.230 nan 0.000 0.439 86 M N -0.851 118.749 119.600 -0.001 0.000 7.239 86 M HA -0.451 4.029 4.480 0.000 0.000 0.279 86 M C 1.083 177.382 176.300 -0.001 0.000 0.477 86 M CA 2.834 58.133 55.300 -0.001 0.000 1.300 86 M CB -1.236 31.363 32.600 -0.001 0.000 0.504 86 M HN 0.254 nan 8.290 nan 0.000 0.390 87 T N -0.374 114.179 114.554 -0.002 0.000 3.328 87 T HA 0.452 4.802 4.350 0.000 0.000 0.305 87 T C -0.157 174.542 174.700 -0.003 0.000 0.939 87 T CA -0.311 61.788 62.100 -0.002 0.000 0.950 87 T CB -0.082 68.784 68.868 -0.003 0.000 1.182 87 T HN 0.416 nan 8.240 nan 0.000 0.545 88 L N 4.055 125.277 121.223 -0.003 0.000 2.640 88 L HA 0.135 4.475 4.340 0.000 0.000 0.280 88 L C 0.085 176.953 176.870 -0.004 0.000 1.229 88 L CA 0.712 55.550 54.840 -0.003 0.000 0.919 88 L CB 0.044 42.101 42.059 -0.002 0.000 1.168 88 L HN 0.435 nan 8.230 nan 0.000 0.496 89 D N 3.083 123.480 120.400 -0.005 0.000 3.709 89 D HA -0.014 4.626 4.640 0.000 0.000 0.246 89 D C 0.246 176.542 176.300 -0.007 0.000 1.445 89 D CA -0.417 53.580 54.000 -0.006 0.000 0.861 89 D CB -0.521 40.275 40.800 -0.008 0.000 1.433 89 D HN 0.449 nan 8.370 nan 0.000 0.723 90 L N 0.824 122.044 121.223 -0.006 0.000 1.970 90 L HA 0.067 4.407 4.340 0.000 0.000 0.212 90 L C -1.056 175.810 176.870 -0.006 0.000 1.071 90 L CA 1.473 56.310 54.840 -0.005 0.000 0.751 90 L CB -1.202 40.855 42.059 -0.004 0.000 0.889 90 L HN 0.231 nan 8.230 nan 0.000 0.432 91 P HA 0.021 nan 4.420 nan 0.000 0.278 91 P C -1.000 176.294 177.300 -0.011 0.000 1.268 91 P CA 0.216 63.312 63.100 -0.006 0.000 0.813 91 P CB 0.170 31.867 31.700 -0.005 0.000 1.180 92 T N -1.413 113.134 114.554 -0.013 0.000 2.879 92 T HA 0.587 4.937 4.350 0.000 0.000 0.290 92 T C 0.425 175.105 174.700 -0.033 0.000 0.993 92 T CA 0.197 62.283 62.100 -0.023 0.000 0.975 92 T CB 1.502 70.359 68.868 -0.019 0.000 0.981 92 T HN 0.743 nan 8.240 nan 0.000 0.439 93 G N 1.808 110.573 108.800 -0.059 0.000 4.248 93 G HA2 0.218 4.178 3.960 0.000 0.000 0.218 93 G HA3 0.218 4.178 3.960 0.000 0.000 0.218 93 G C -0.396 174.436 174.900 -0.113 0.000 0.790 93 G CA -0.227 44.821 45.100 -0.087 0.000 0.844 93 G HN 0.729 nan 8.290 nan 0.000 0.588 94 V N 0.372 120.239 119.914 -0.079 0.000 3.040 94 V HA 0.795 4.915 4.120 0.000 0.000 0.312 94 V C -0.634 175.423 176.094 -0.062 0.000 1.115 94 V CA -0.809 61.450 62.300 -0.068 0.000 0.998 94 V CB 2.194 33.997 31.823 -0.033 0.000 1.042 94 V HN 0.042 nan 8.190 nan 0.000 0.433 95 E N 2.048 122.217 120.200 -0.053 0.000 4.052 95 E HA 0.369 4.719 4.350 0.000 0.000 0.219 95 E C -0.293 176.292 176.600 -0.024 0.000 1.166 95 E CA -0.337 56.039 56.400 -0.040 0.000 1.338 95 E CB 0.484 30.157 29.700 -0.046 0.000 1.212 95 E HN 0.660 nan 8.360 nan 0.000 0.432 96 I N 1.118 121.677 120.570 -0.018 0.000 3.094 96 I HA -0.106 4.064 4.170 0.000 0.000 0.291 96 I C 0.682 176.795 176.117 -0.008 0.000 1.250 96 I CA 0.828 62.122 61.300 -0.010 0.000 1.401 96 I CB 0.363 38.358 38.000 -0.007 0.000 1.343 96 I HN 0.005 nan 8.210 nan 0.000 0.599 97 E N 5.454 125.652 120.200 -0.004 0.000 2.265 97 E HA 0.344 4.694 4.350 0.000 0.000 0.262 97 E C -0.629 175.971 176.600 -0.001 0.000 0.889 97 E CA -0.440 55.958 56.400 -0.002 0.000 0.789 97 E CB 1.825 31.524 29.700 -0.001 0.000 1.221 97 E HN 0.457 nan 8.360 nan 0.000 0.414 98 I N 3.183 123.752 120.570 -0.001 0.000 2.397 98 I HA 0.005 4.175 4.170 0.000 0.000 0.291 98 I C 0.910 177.027 176.117 0.001 0.000 1.125 98 I CA 0.099 61.399 61.300 0.000 0.000 1.961 98 I CB -0.640 37.359 38.000 -0.000 0.000 1.508 98 I HN 0.074 nan 8.210 nan 0.000 0.886 99 K N 1.574 121.975 120.400 0.002 0.000 2.244 99 K HA 0.260 4.580 4.320 0.000 0.000 0.242 99 K C 0.586 177.187 176.600 0.002 0.000 1.082 99 K CA -0.020 56.269 56.287 0.002 0.000 0.841 99 K CB 0.319 32.821 32.500 0.003 0.000 1.129 99 K HN 0.314 nan 8.250 nan 0.000 0.516 100 T N 0.000 114.555 114.554 0.002 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.101 62.100 0.002 0.000 1.349 100 T CB 0.000 68.869 68.868 0.002 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658