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 1vos_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 0.959 121.530 120.570 0.002 0.000 2.530 4 I HA 0.465 4.635 4.170 0.000 0.000 0.297 4 I C -0.246 175.873 176.117 0.003 0.000 1.011 4 I CA -0.997 60.305 61.300 0.002 0.000 1.107 4 I CB 1.944 39.945 38.000 0.002 0.000 1.285 4 I HN 0.172 nan 8.210 nan 0.000 0.436 5 R N 6.302 126.804 120.500 0.003 0.000 2.562 5 R HA 0.830 5.170 4.340 0.000 0.000 0.298 5 R C -1.523 174.780 176.300 0.004 0.000 0.961 5 R CA -0.398 55.705 56.100 0.004 0.000 0.881 5 R CB 1.559 31.861 30.300 0.004 0.000 1.159 5 R HN 0.637 nan 8.270 nan 0.000 0.450 6 I N 1.499 122.072 120.570 0.005 0.000 3.264 6 I HA 0.569 4.739 4.170 0.000 0.000 0.315 6 I C -1.027 175.094 176.117 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 2.096 122.500 120.400 0.007 0.000 2.622 7 K HA 0.635 4.955 4.320 0.000 0.000 0.273 7 K C -2.317 174.288 176.600 0.008 0.000 0.957 7 K CA -0.544 55.748 56.287 0.010 0.000 0.861 7 K CB 2.135 34.641 32.500 0.010 0.000 1.405 7 K HN 0.637 nan 8.250 nan 0.000 0.406 8 L N 2.344 123.575 121.223 0.014 0.000 2.230 8 L HA 0.749 5.089 4.340 0.000 0.000 0.255 8 L C -0.418 176.462 176.870 0.016 0.000 1.039 8 L CA -1.215 53.633 54.840 0.012 0.000 0.846 8 L CB 2.043 44.114 42.059 0.018 0.000 1.419 8 L HN 0.800 nan 8.230 nan 0.000 0.435 9 R N -0.592 119.912 120.500 0.007 0.000 2.774 9 R HA 0.796 5.136 4.340 0.000 0.000 0.279 9 R C -1.084 175.196 176.300 -0.033 0.000 1.022 9 R CA -0.774 55.327 56.100 0.002 0.000 0.855 9 R CB 1.541 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 -0.415 108.357 108.800 -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 -1.229 173.711 174.900 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 -0.684 119.307 119.950 0.068 0.000 2.376 11 F HA 0.320 4.847 4.527 0.000 0.000 0.234 11 F C 1.281 177.186 175.800 0.175 0.000 1.010 11 F CA -0.148 57.888 58.000 0.061 0.000 1.100 11 F CB 0.327 39.356 39.000 0.048 0.000 1.360 11 F HN 0.341 nan 8.300 nan 0.000 0.649 12 D N 1.846 122.484 120.400 0.397 0.000 2.376 12 D HA -0.114 4.526 4.640 0.000 0.000 0.278 12 D C 1.085 177.579 176.300 0.323 0.000 1.384 12 D CA 0.103 54.295 54.000 0.321 0.000 1.033 12 D CB 0.237 41.162 40.800 0.208 0.000 1.102 12 D HN 0.480 nan 8.370 nan 0.000 0.530 13 H N 3.908 123.104 119.070 0.210 0.000 2.518 13 H HA -0.090 4.466 4.556 0.000 0.000 0.289 13 H C 0.966 176.330 175.328 0.060 0.000 1.051 13 H CA 0.767 56.890 56.048 0.125 0.000 1.280 13 H CB -0.069 29.695 29.762 0.002 0.000 1.380 13 H HN 0.406 nan 8.280 nan 0.000 0.566 14 K N -0.138 120.067 120.400 -0.325 0.000 2.211 14 K HA -0.100 4.220 4.320 0.000 0.000 0.204 14 K C 1.966 178.484 176.600 -0.138 0.000 1.047 14 K CA 1.675 57.759 56.287 -0.338 0.000 0.935 14 K CB 0.092 32.503 32.500 -0.147 0.000 0.728 14 K HN 0.310 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 0.851 122.095 121.223 0.036 0.000 1.993 16 L HA 0.039 4.379 4.340 0.000 0.000 0.206 16 L C 2.438 179.327 176.870 0.031 0.000 1.074 16 L CA 1.429 56.305 54.840 0.059 0.000 0.746 16 L CB -0.596 41.547 42.059 0.141 0.000 0.896 16 L HN 0.193 nan 8.230 nan 0.000 0.435 17 D N 0.521 120.931 120.400 0.018 0.000 2.221 17 D HA -0.156 4.484 4.640 0.000 0.000 0.204 17 D C 2.028 178.316 176.300 -0.019 0.000 0.982 17 D CA 1.393 55.392 54.000 -0.001 0.000 0.857 17 D CB 0.055 40.845 40.800 -0.017 0.000 0.934 17 D HN 0.371 nan 8.370 nan 0.000 0.475 18 A N 1.000 123.799 122.820 -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 1.833 53.852 52.037 -0.030 0.000 0.609 18 A CB -0.994 17.985 19.000 -0.037 0.000 0.851 18 A HN 0.210 nan 8.150 nan 0.000 0.445 19 S N -0.368 115.328 115.700 -0.007 0.000 2.440 19 S HA -0.109 4.361 4.470 0.000 0.000 0.240 19 S C 1.951 176.551 174.600 0.001 0.000 1.014 19 S CA 1.571 59.769 58.200 -0.002 0.000 0.980 19 S CB -0.683 62.517 63.200 0.001 0.000 0.775 19 S HN 0.858 nan 8.310 nan 0.000 0.499 20 A N 1.110 123.933 122.820 0.004 0.000 1.836 20 A HA -0.176 4.144 4.320 0.000 0.000 0.215 20 A C 2.065 179.651 177.584 0.003 0.000 1.214 20 A CA 1.997 54.039 52.037 0.007 0.000 0.636 20 A CB -1.192 17.815 19.000 0.011 0.000 0.847 20 A HN 0.538 nan 8.150 nan 0.000 0.451 21 Q N -0.563 119.238 119.800 0.001 0.000 2.500 21 Q HA -0.002 4.338 4.340 0.000 0.000 0.213 21 Q C 1.761 177.760 176.000 -0.002 0.000 0.974 21 Q CA 1.206 57.009 55.803 -0.000 0.000 0.918 21 Q CB -0.337 28.400 28.738 -0.002 0.000 0.980 21 Q HN 0.736 nan 8.270 nan 0.000 0.505 22 K N -0.289 120.109 120.400 -0.003 0.000 2.160 22 K HA -0.171 4.149 4.320 0.000 0.000 0.206 22 K C 0.745 177.344 176.600 -0.002 0.000 1.047 22 K CA 1.178 57.463 56.287 -0.003 0.000 0.930 22 K CB 0.129 32.626 32.500 -0.004 0.000 0.720 22 K HN 0.167 nan 8.250 nan 0.000 0.450 23 I N -1.465 119.105 120.570 -0.001 0.000 3.718 23 I HA -0.091 4.079 4.170 0.000 0.000 0.297 23 I C 1.655 177.772 176.117 0.001 0.000 1.220 23 I CA 0.195 61.495 61.300 -0.000 0.000 1.381 23 I CB 0.270 38.270 38.000 -0.000 0.000 1.238 23 I HN -0.184 nan 8.210 nan 0.000 0.448 24 V N 0.931 120.846 119.914 0.001 0.000 2.231 24 V HA -0.321 3.799 4.120 0.000 0.000 0.248 24 V C 2.332 178.427 176.094 0.001 0.000 1.054 24 V CA 2.164 64.465 62.300 0.002 0.000 1.015 24 V CB -0.761 31.065 31.823 0.004 0.000 0.638 24 V HN 0.426 nan 8.190 nan 0.000 0.444 25 E N 0.385 120.585 120.200 0.001 0.000 2.171 25 E HA -0.179 4.171 4.350 0.000 0.000 0.197 25 E C 1.623 178.223 176.600 -0.000 0.000 0.997 25 E CA 1.130 57.530 56.400 0.000 0.000 0.810 25 E CB -0.298 29.401 29.700 -0.001 0.000 0.738 25 E HN 0.597 nan 8.360 nan 0.000 0.467 26 A N 0.151 122.971 122.820 -0.000 0.000 2.810 26 A HA 0.343 4.663 4.320 0.000 0.000 0.247 26 A C 1.039 178.623 177.584 0.000 0.000 1.576 26 A CA 0.762 52.798 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 -0.676 122.144 122.820 0.000 0.000 1.996 27 A HA 0.191 4.511 4.320 0.000 0.000 0.185 27 A C 1.714 179.299 177.584 0.001 0.000 1.803 27 A CA 0.077 52.115 52.037 0.001 0.000 1.335 27 A CB -0.030 18.971 19.000 0.001 0.000 1.486 27 A HN 0.405 nan 8.150 nan 0.000 0.408 28 R N 0.897 121.398 120.500 0.001 0.000 2.200 28 R HA -0.108 4.232 4.340 0.000 0.000 0.234 28 R C 1.859 178.159 176.300 0.001 0.000 1.127 28 R CA 1.324 57.425 56.100 0.001 0.000 0.989 28 R CB -0.295 30.006 30.300 0.001 0.000 0.869 28 R HN 0.508 nan 8.270 nan 0.000 0.459 29 R N 0.082 120.582 120.500 0.000 0.000 2.170 29 R HA -0.116 4.224 4.340 0.000 0.000 0.242 29 R C 1.796 178.096 176.300 0.000 0.000 1.145 29 R CA 1.813 57.913 56.100 0.000 0.000 0.984 29 R CB -0.089 30.211 30.300 0.000 0.000 0.869 29 R HN 0.291 nan 8.270 nan 0.000 0.455 30 S N -1.901 113.799 115.700 0.000 0.000 2.648 30 S HA 0.177 4.647 4.470 0.000 0.000 0.270 30 S C 0.804 175.404 174.600 0.001 0.000 1.080 30 S CA -0.221 57.979 58.200 0.001 0.000 1.159 30 S CB 0.764 63.964 63.200 0.000 0.000 1.091 30 S HN 0.303 nan 8.310 nan 0.000 0.605 31 G N 1.446 110.246 108.800 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 -0.198 44.903 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 1.746 179.331 177.584 0.002 0.000 2.084 32 A CA 0.727 52.764 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 0.629 nan 8.150 nan 0.000 0.816 33 Q N -0.928 118.873 119.800 0.002 0.000 2.437 33 Q HA 0.166 4.506 4.340 0.000 0.000 0.210 33 Q C -0.419 175.583 176.000 0.002 0.000 0.972 33 Q CA 0.773 56.577 55.803 0.002 0.000 0.903 33 Q CB -0.578 28.162 28.738 0.002 0.000 0.967 33 Q HN 0.637 nan 8.270 nan 0.000 0.486 34 V N -0.744 119.172 119.914 0.002 0.000 3.713 34 V HA -0.344 3.776 4.120 0.000 0.000 0.529 34 V C 1.167 177.263 176.094 0.004 0.000 0.682 34 V CA 0.580 62.882 62.300 0.003 0.000 2.089 34 V CB -1.314 30.510 31.823 0.003 0.000 2.494 34 V HN 0.481 nan 8.190 nan 0.000 0.516 35 S N 0.881 116.583 115.700 0.004 0.000 2.482 35 S HA 0.256 4.726 4.470 0.000 0.000 0.226 35 S C 0.852 175.455 174.600 0.005 0.000 1.048 35 S CA 2.001 60.204 58.200 0.005 0.000 1.158 35 S CB -0.422 62.782 63.200 0.006 0.000 1.130 35 S HN 2.658 nan 8.310 nan 0.000 0.413 36 G N 0.875 109.679 108.800 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 -0.812 44.291 45.100 0.006 0.000 0.986 36 G HN 0.267 nan 8.290 nan 0.000 0.620 37 P HA 0.376 nan 4.420 nan 0.000 0.268 37 P C 0.049 177.355 177.300 0.011 0.000 1.282 37 P CA 0.105 63.211 63.100 0.010 0.000 0.880 37 P CB -0.178 31.526 31.700 0.008 0.000 0.971 38 I N 2.901 123.480 120.570 0.015 0.000 2.405 38 I HA 0.357 4.527 4.170 0.000 0.000 0.280 38 I C -1.435 174.696 176.117 0.023 0.000 1.027 38 I CA -2.945 58.365 61.300 0.016 0.000 1.161 38 I CB 1.811 39.821 38.000 0.016 0.000 1.300 38 I HN 0.017 nan 8.210 nan 0.000 0.463 39 P HA -0.146 nan 4.420 nan 0.000 0.216 39 P C 0.483 177.811 177.300 0.046 0.000 1.153 39 P CA 0.871 63.986 63.100 0.025 0.000 0.858 39 P CB 0.262 31.966 31.700 0.006 0.000 0.789 40 L N -2.508 118.738 121.223 0.039 0.000 0.596 40 L HA -0.094 4.246 4.340 0.000 0.000 0.356 40 L C -2.089 174.818 176.870 0.062 0.000 1.005 40 L CA -0.877 53.991 54.840 0.046 0.000 1.223 40 L CB -1.948 40.142 42.059 0.050 0.000 0.021 40 L HN 0.117 nan 8.230 nan 0.000 0.096 41 P HA -0.020 nan 4.420 nan 0.000 0.269 41 P C -0.316 177.037 177.300 0.089 0.000 1.205 41 P CA 0.170 63.304 63.100 0.057 0.000 0.780 41 P CB 0.302 32.024 31.700 0.035 0.000 0.858 42 T N 3.096 117.708 114.554 0.095 0.000 2.910 42 T HA 0.205 4.555 4.350 0.000 0.000 0.323 42 T C 0.637 175.354 174.700 0.029 0.000 1.091 42 T CA -0.441 61.724 62.100 0.107 0.000 0.960 42 T CB -0.314 68.657 68.868 0.171 0.000 1.024 42 T HN 0.226 nan 8.240 nan 0.000 0.509 43 R N 2.774 123.282 120.500 0.013 0.000 2.808 43 R HA 0.136 4.476 4.340 0.000 0.000 0.248 43 R C 0.252 176.531 176.300 -0.035 0.000 1.539 43 R CA -0.254 55.842 56.100 -0.006 0.000 1.071 43 R CB -0.551 29.752 30.300 0.005 0.000 1.172 43 R HN 0.409 nan 8.270 nan 0.000 0.579 44 V N 3.345 123.231 119.914 -0.046 0.000 3.032 44 V HA -0.037 4.083 4.120 0.000 0.000 0.307 44 V C 0.981 176.999 176.094 -0.126 0.000 1.097 44 V CA 0.351 62.604 62.300 -0.078 0.000 1.191 44 V CB 0.420 32.203 31.823 -0.066 0.000 0.964 44 V HN 0.600 nan 8.190 nan 0.000 0.494 45 R N 3.418 123.800 120.500 -0.197 0.000 2.467 45 R HA 0.406 4.746 4.340 0.000 0.000 0.299 45 R C -0.857 175.033 176.300 -0.683 0.000 1.120 45 R CA -0.695 55.159 56.100 -0.411 0.000 0.940 45 R CB 1.393 31.474 30.300 -0.364 0.000 1.161 45 R HN 0.549 nan 8.270 nan 0.000 0.506 46 R N 3.047 123.233 120.500 -0.524 0.000 2.221 46 R HA 0.415 4.755 4.340 0.000 0.000 0.327 46 R C -0.102 175.934 176.300 -0.440 0.000 1.033 46 R CA -0.239 55.646 56.100 -0.357 0.000 0.887 46 R CB 0.452 30.688 30.300 -0.107 0.000 1.057 46 R HN 0.257 nan 8.270 nan 0.000 0.455 47 F N -0.145 119.890 119.950 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 1.373 40.406 39.000 0.055 0.000 1.324 47 F HN 0.195 nan 8.300 nan 0.000 0.491 48 T N 0.526 115.212 114.554 0.220 0.000 3.435 48 T HA 0.494 4.844 4.350 0.000 0.000 0.344 48 T C -1.602 173.080 174.700 -0.029 0.000 1.211 48 T CA -0.634 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 3.938 123.870 119.914 0.031 0.000 2.407 49 V HA 0.451 4.571 4.120 0.000 0.000 0.291 49 V C 0.180 176.283 176.094 0.016 0.000 1.018 49 V CA -0.928 61.351 62.300 -0.034 0.000 0.842 49 V CB 1.479 33.227 31.823 -0.125 0.000 0.996 49 V HN 0.856 nan 8.190 nan 0.000 0.426 50 I N 5.208 125.771 120.570 -0.013 0.000 2.581 50 I HA 0.130 4.300 4.170 0.000 0.000 0.285 50 I C 1.644 177.779 176.117 0.030 0.000 1.129 50 I CA 0.202 61.507 61.300 0.008 0.000 1.397 50 I CB 0.244 38.245 38.000 0.002 0.000 1.399 50 I HN 0.637 nan 8.210 nan 0.000 0.537 51 R N 4.427 124.955 120.500 0.046 0.000 2.237 51 R HA 0.045 4.385 4.340 0.000 0.000 0.219 51 R C 0.725 177.054 176.300 0.048 0.000 1.080 51 R CA 0.397 56.529 56.100 0.052 0.000 0.995 51 R CB 0.041 30.372 30.300 0.051 0.000 0.875 51 R HN 0.857 nan 8.270 nan 0.000 0.462 52 G N 1.576 110.409 108.800 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 -2.813 172.155 174.900 0.114 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 0.621 nan 4.420 nan 0.000 0.307 53 P C -0.275 177.217 177.300 0.319 0.000 1.306 53 P CA -0.485 62.724 63.100 0.180 0.000 0.742 53 P CB 0.464 32.288 31.700 0.206 0.000 1.349 54 F N -1.874 118.088 119.950 0.020 0.000 2.146 54 F HA -0.229 4.298 4.527 0.000 0.000 0.375 54 F C 1.324 177.147 175.800 0.038 0.000 1.135 54 F CA 1.381 59.395 58.000 0.023 0.000 1.259 54 F CB -1.953 37.059 39.000 0.020 0.000 1.902 54 F HN 0.687 nan 8.300 nan 0.000 0.753 55 K N 0.907 121.374 120.400 0.111 0.000 1.786 55 K HA -0.315 4.005 4.320 0.000 0.000 0.615 55 K C -0.125 176.569 176.600 0.157 0.000 1.705 55 K CA 0.709 57.048 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 0.262 119.357 119.070 0.041 0.000 2.673 56 H HA -0.095 4.460 4.556 0.000 0.000 0.318 56 H C -0.006 175.340 175.328 0.031 0.000 0.998 56 H CA 1.552 57.620 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 0.990 121.486 120.400 0.159 0.000 3.319 57 K HA 0.014 4.334 4.320 0.000 0.000 0.296 57 K C -0.552 176.096 176.600 0.080 0.000 0.916 57 K CA 0.616 56.959 56.287 0.092 0.000 1.103 57 K CB 0.352 32.888 32.500 0.059 0.000 1.142 57 K HN 0.155 nan 8.250 nan 0.000 0.416 58 D N 0.929 121.373 120.400 0.073 0.000 2.879 58 D HA 0.104 4.744 4.640 0.000 0.000 0.351 58 D C -0.462 175.842 176.300 0.007 0.000 1.239 58 D CA -0.186 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 0.183 nan 8.370 nan 0.000 0.496 59 S N 0.006 115.721 115.700 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 -0.080 58.134 58.200 0.023 0.000 0.851 59 S CB 1.053 64.273 63.200 0.033 0.000 0.872 59 S HN 0.246 nan 8.310 nan 0.000 0.724 60 R N 1.562 122.080 120.500 0.032 0.000 3.853 60 R HA -0.256 4.084 4.340 0.000 0.000 0.440 60 R C -0.382 175.951 176.300 0.055 0.000 0.241 60 R CA 2.102 58.215 56.100 0.021 0.000 1.395 60 R CB -1.325 28.974 30.300 -0.002 0.000 0.984 60 R HN 0.738 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 -1.225 175.464 176.600 0.149 0.000 0.632 61 E CA 0.539 57.026 56.400 0.145 0.000 1.317 61 E CB -0.644 29.118 29.700 0.104 0.000 0.966 61 E HN 0.563 nan 8.360 nan 0.000 0.262 62 H N 1.741 120.885 119.070 0.123 0.000 2.530 62 H HA 0.683 5.239 4.556 0.000 0.000 0.342 62 H C -0.131 175.348 175.328 0.251 0.000 1.312 62 H CA -0.227 55.952 56.048 0.219 0.000 1.376 62 H CB 0.644 30.478 29.762 0.120 0.000 1.692 62 H HN 0.278 nan 8.280 nan 0.000 0.622 63 F N -0.873 119.238 119.950 0.269 0.000 2.692 63 F HA 0.249 4.776 4.527 0.000 0.000 0.320 63 F C -0.710 175.319 175.800 0.382 0.000 1.123 63 F CA -0.682 57.482 58.000 0.272 0.000 0.961 63 F CB 2.089 41.234 39.000 0.242 0.000 1.383 63 F HN 0.656 nan 8.300 nan 0.000 0.483 64 E N 0.398 120.975 120.200 0.628 0.000 2.439 64 E HA 0.718 5.068 4.350 0.000 0.000 0.279 64 E C -2.102 174.759 176.600 0.435 0.000 1.077 64 E CA -1.011 55.635 56.400 0.409 0.000 0.849 64 E CB 2.586 32.360 29.700 0.123 0.000 1.408 64 E HN 0.654 nan 8.360 nan 0.000 0.457 65 L N 0.051 121.403 121.223 0.214 0.000 2.592 65 L HA 0.616 4.956 4.340 0.000 0.000 0.258 65 L C -1.414 175.384 176.870 -0.121 0.000 0.926 65 L CA -0.718 54.136 54.840 0.023 0.000 0.885 65 L CB 1.675 43.800 42.059 0.110 0.000 1.380 65 L HN 0.789 nan 8.230 nan 0.000 0.415 66 R N 1.854 122.224 120.500 -0.217 0.000 2.543 66 R HA 0.803 5.143 4.340 0.000 0.000 0.268 66 R C -1.136 174.996 176.300 -0.281 0.000 1.067 66 R CA -0.570 55.382 56.100 -0.247 0.000 1.142 66 R CB 1.090 31.252 30.300 -0.231 0.000 1.110 66 R HN 0.545 nan 8.270 nan 0.000 0.549 67 T N 1.438 115.732 114.554 -0.434 0.000 3.143 67 T HA 0.280 4.630 4.350 0.000 0.000 0.312 67 T C -1.463 173.037 174.700 -0.334 0.000 0.986 67 T CA -0.797 61.164 62.100 -0.232 0.000 1.024 67 T CB 0.770 69.617 68.868 -0.035 0.000 1.030 67 T HN 0.550 nan 8.240 nan 0.000 0.448 68 H N 3.382 122.532 119.070 0.132 0.000 2.953 68 H HA 0.341 4.897 4.556 0.000 0.000 0.290 68 H C -0.301 175.069 175.328 0.071 0.000 1.113 68 H CA -0.981 55.120 56.048 0.089 0.000 1.454 68 H CB 0.821 30.644 29.762 0.103 0.000 1.525 68 H HN 0.616 nan 8.280 nan 0.000 0.505 69 N N 2.254 121.044 118.700 0.149 0.000 2.472 69 N HA 0.406 5.146 4.740 0.000 0.000 0.289 69 N C -0.019 175.537 175.510 0.076 0.000 1.156 69 N CA -0.717 52.387 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 -0.045 120.487 120.500 0.053 0.000 2.950 70 R HA 0.499 4.839 4.340 0.000 0.000 0.253 70 R C 0.149 176.466 176.300 0.028 0.000 1.168 70 R CA -0.864 55.260 56.100 0.040 0.000 1.014 70 R CB 0.530 30.852 30.300 0.036 0.000 1.228 70 R HN 0.541 nan 8.270 nan 0.000 0.487 71 L N -0.173 121.064 121.223 0.022 0.000 2.567 71 L HA 0.106 4.446 4.340 0.000 0.000 0.228 71 L C 1.054 177.932 176.870 0.013 0.000 1.046 71 L CA 0.865 55.715 54.840 0.017 0.000 1.013 71 L CB -0.378 41.690 42.059 0.016 0.000 1.944 71 L HN 0.488 nan 8.230 nan 0.000 0.510 72 V N 0.614 120.536 119.914 0.012 0.000 0.663 72 V HA -0.384 3.736 4.120 0.000 0.000 0.092 72 V C 0.483 176.582 176.094 0.008 0.000 1.173 72 V CA 2.158 64.464 62.300 0.010 0.000 3.186 72 V CB -1.510 30.318 31.823 0.008 0.000 0.398 72 V HN 0.853 nan 8.190 nan 0.000 0.384 73 D N 0.188 120.592 120.400 0.007 0.000 4.733 73 D HA -0.170 4.470 4.640 0.000 0.000 0.239 73 D C -0.789 175.514 176.300 0.005 0.000 1.075 73 D CA 1.218 55.221 54.000 0.006 0.000 1.258 73 D CB -0.803 40.001 40.800 0.006 0.000 0.761 73 D HN 0.817 nan 8.370 nan 0.000 0.378 74 I N 5.125 125.698 120.570 0.004 0.000 2.555 74 I HA 0.300 4.470 4.170 0.000 0.000 0.275 74 I C 0.758 176.877 176.117 0.003 0.000 1.082 74 I CA -1.005 60.297 61.300 0.003 0.000 1.167 74 I CB 0.518 38.520 38.000 0.003 0.000 1.312 74 I HN 0.331 nan 8.210 nan 0.000 0.493 75 I N 5.883 126.454 120.570 0.003 0.000 2.815 75 I HA -0.068 4.102 4.170 0.000 0.000 0.291 75 I C 0.328 176.446 176.117 0.002 0.000 1.209 75 I CA 0.343 61.645 61.300 0.003 0.000 1.431 75 I CB 0.099 38.101 38.000 0.003 0.000 1.351 75 I HN 0.663 nan 8.210 nan 0.000 0.585 76 N N 4.141 122.842 118.700 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 -1.158 37.330 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 -0.443 176.857 177.300 0.001 0.000 1.319 77 P CA -0.051 63.049 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 -0.291 118.410 118.700 0.001 0.000 2.571 78 N HA 0.069 4.809 4.740 0.000 0.000 0.286 78 N C 0.915 176.425 175.510 0.001 0.000 1.138 78 N CA -0.506 52.545 53.050 0.001 0.000 0.859 78 N CB 1.909 40.396 38.487 0.001 0.000 1.414 78 N HN 0.400 nan 8.380 nan 0.000 0.529 79 R N 2.093 122.593 120.500 0.001 0.000 2.343 79 R HA -0.291 4.049 4.340 0.000 0.000 0.192 79 R C 0.693 176.993 176.300 0.000 0.000 0.995 79 R CA 2.021 58.121 56.100 0.000 0.000 0.377 79 R CB -0.450 29.850 30.300 0.000 0.000 0.707 79 R HN 0.600 nan 8.270 nan 0.000 0.254 80 K N 0.298 120.698 120.400 0.000 0.000 2.914 80 K HA -0.026 4.294 4.320 0.000 0.000 0.246 80 K C 0.103 176.703 176.600 0.000 0.000 0.949 80 K CA 1.234 57.522 56.287 0.000 0.000 1.136 80 K CB 0.079 32.579 32.500 0.000 0.000 0.976 80 K HN 0.461 nan 8.250 nan 0.000 0.473 81 T N -1.498 113.057 114.554 0.000 0.000 3.074 81 T HA 0.160 4.510 4.350 0.000 0.000 0.258 81 T C 1.324 176.024 174.700 0.000 0.000 0.891 81 T CA -0.285 61.816 62.100 0.000 0.000 0.867 81 T CB 0.119 68.987 68.868 0.001 0.000 1.261 81 T HN 0.067 nan 8.240 nan 0.000 0.537 82 I N 1.386 121.956 120.570 0.000 0.000 2.490 82 I HA 0.150 4.321 4.170 0.000 0.000 0.234 82 I C 2.358 178.475 176.117 0.000 0.000 1.066 82 I CA 0.927 62.227 61.300 0.000 0.000 1.405 82 I CB -0.097 37.903 38.000 0.000 0.000 1.191 82 I HN 0.109 nan 8.210 nan 0.000 0.433 83 E N 0.872 121.072 120.200 0.000 0.000 2.516 83 E HA -0.176 4.174 4.350 0.000 0.000 0.199 83 E C 1.732 178.332 176.600 -0.000 0.000 1.069 83 E CA 0.199 56.599 56.400 -0.000 0.000 0.876 83 E CB 0.253 29.953 29.700 -0.000 0.000 0.843 83 E HN 0.386 nan 8.360 nan 0.000 0.530 84 Q N 0.272 120.072 119.800 -0.000 0.000 1.224 84 Q HA -0.098 4.242 4.340 0.000 0.000 0.719 84 Q C 2.004 178.003 176.000 -0.000 0.000 0.890 84 Q CA 0.584 56.387 55.803 -0.000 0.000 0.894 84 Q CB -0.184 28.554 28.738 -0.000 0.000 1.169 84 Q HN 0.298 nan 8.270 nan 0.000 0.295 85 L N 0.349 121.571 121.223 -0.000 0.000 2.263 85 L HA -0.243 4.097 4.340 0.000 0.000 0.216 85 L C 2.143 179.013 176.870 -0.001 0.000 1.111 85 L CA 0.836 55.675 54.840 -0.001 0.000 0.773 85 L CB -0.321 41.737 42.059 -0.000 0.000 0.906 85 L HN 0.674 nan 8.230 nan 0.000 0.439 86 M N -0.842 118.757 119.600 -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 -1.235 31.364 32.600 -0.001 0.000 0.504 86 M HN 0.254 nan 8.290 nan 0.000 0.390 87 T N -0.373 114.180 114.554 -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 -0.314 61.784 62.100 -0.002 0.000 0.950 87 T CB -0.084 68.783 68.868 -0.003 0.000 1.182 87 T HN 0.415 nan 8.240 nan 0.000 0.545 88 L N 4.049 125.270 121.223 -0.003 0.000 2.640 88 L HA 0.137 4.477 4.340 0.000 0.000 0.280 88 L C 0.088 176.956 176.870 -0.004 0.000 1.229 88 L CA 0.710 55.548 54.840 -0.003 0.000 0.919 88 L CB 0.046 42.103 42.059 -0.002 0.000 1.168 88 L HN 0.435 nan 8.230 nan 0.000 0.496 89 D N 3.087 123.484 120.400 -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 -0.416 53.581 54.000 -0.006 0.000 0.861 89 D CB -0.522 40.274 40.800 -0.008 0.000 1.433 89 D HN 0.449 nan 8.370 nan 0.000 0.723 90 L N 0.824 122.043 121.223 -0.006 0.000 1.970 90 L HA 0.067 4.407 4.340 0.000 0.000 0.212 90 L C -1.055 175.811 176.870 -0.006 0.000 1.071 90 L CA 1.470 56.306 54.840 -0.005 0.000 0.751 90 L CB -1.201 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 0.020 nan 4.420 nan 0.000 0.278 91 P C -0.998 176.295 177.300 -0.011 0.000 1.268 91 P CA 0.220 63.316 63.100 -0.006 0.000 0.813 91 P CB 0.167 31.864 31.700 -0.005 0.000 1.180 92 T N -1.419 113.128 114.554 -0.013 0.000 2.879 92 T HA 0.586 4.936 4.350 0.000 0.000 0.290 92 T C 0.423 175.103 174.700 -0.033 0.000 0.993 92 T CA 0.195 62.281 62.100 -0.023 0.000 0.975 92 T CB 1.500 70.357 68.868 -0.019 0.000 0.981 92 T HN 0.744 nan 8.240 nan 0.000 0.439 93 G N 1.809 110.574 108.800 -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 -0.395 174.437 174.900 -0.113 0.000 0.790 93 G CA -0.227 44.820 45.100 -0.087 0.000 0.844 93 G HN 0.729 nan 8.290 nan 0.000 0.588 94 V N 0.371 120.238 119.914 -0.079 0.000 3.102 94 V HA 0.795 4.915 4.120 0.000 0.000 0.312 94 V C -0.632 175.425 176.094 -0.061 0.000 1.135 94 V CA -0.810 61.449 62.300 -0.068 0.000 1.022 94 V CB 2.194 33.997 31.823 -0.033 0.000 1.056 94 V HN 0.042 nan 8.190 nan 0.000 0.436 95 E N 2.047 122.215 120.200 -0.053 0.000 4.052 95 E HA 0.369 4.720 4.350 0.000 0.000 0.219 95 E C -0.295 176.290 176.600 -0.024 0.000 1.166 95 E CA -0.337 56.039 56.400 -0.040 0.000 1.338 95 E CB 0.483 30.155 29.700 -0.046 0.000 1.212 95 E HN 0.659 nan 8.360 nan 0.000 0.432 96 I N 1.117 121.676 120.570 -0.018 0.000 3.094 96 I HA -0.105 4.065 4.170 0.000 0.000 0.291 96 I C 0.683 176.796 176.117 -0.008 0.000 1.250 96 I CA 0.825 62.118 61.300 -0.010 0.000 1.401 96 I CB 0.364 38.360 38.000 -0.007 0.000 1.343 96 I HN 0.005 nan 8.210 nan 0.000 0.599 97 E N 5.446 125.644 120.200 -0.004 0.000 2.265 97 E HA 0.344 4.694 4.350 0.000 0.000 0.262 97 E C -0.630 175.970 176.600 -0.001 0.000 0.889 97 E CA -0.440 55.958 56.400 -0.002 0.000 0.789 97 E CB 1.824 31.523 29.700 -0.001 0.000 1.221 97 E HN 0.457 nan 8.360 nan 0.000 0.414 98 I N 3.178 123.747 120.570 -0.001 0.000 2.397 98 I HA 0.004 4.174 4.170 0.000 0.000 0.291 98 I C 0.912 177.029 176.117 0.001 0.000 1.125 98 I CA 0.101 61.401 61.300 0.000 0.000 1.961 98 I CB -0.645 37.355 38.000 -0.000 0.000 1.508 98 I HN 0.075 nan 8.210 nan 0.000 0.886 99 K N 1.573 121.974 120.400 0.002 0.000 2.244 99 K HA 0.259 4.579 4.320 0.000 0.000 0.242 99 K C 0.587 177.189 176.600 0.002 0.000 1.082 99 K CA -0.019 56.270 56.287 0.002 0.000 0.841 99 K CB 0.316 32.818 32.500 0.003 0.000 1.129 99 K HN 0.315 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