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 1voz_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 0.959 121.531 120.570 0.002 0.000 2.530 4 I HA 0.465 4.635 4.170 0.000 0.000 0.297 4 I C -0.247 175.872 176.117 0.003 0.000 1.011 4 I CA -0.998 60.304 61.300 0.002 0.000 1.107 4 I CB 1.948 39.949 38.000 0.002 0.000 1.285 4 I HN 0.173 nan 8.210 nan 0.000 0.436 5 R N 6.302 126.804 120.500 0.003 0.000 2.562 5 R HA 0.831 5.171 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 -0.397 55.706 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 1.496 122.069 120.570 0.005 0.000 3.264 6 I HA 0.568 4.738 4.170 0.000 0.000 0.315 6 I C -1.032 175.089 176.117 0.007 0.000 1.154 6 I CA -1.137 60.166 61.300 0.005 0.000 0.962 6 I CB 2.486 40.489 38.000 0.005 0.000 1.265 6 I HN 0.553 nan 8.210 nan 0.000 0.463 7 K N 2.100 122.504 120.400 0.007 0.000 2.622 7 K HA 0.635 4.955 4.320 0.000 0.000 0.273 7 K C -2.319 174.285 176.600 0.008 0.000 0.957 7 K CA -0.544 55.749 56.287 0.010 0.000 0.861 7 K CB 2.134 34.640 32.500 0.010 0.000 1.405 7 K HN 0.637 nan 8.250 nan 0.000 0.406 8 L N 2.354 123.585 121.223 0.014 0.000 2.230 8 L HA 0.749 5.089 4.340 0.000 0.000 0.255 8 L C -0.414 176.466 176.870 0.016 0.000 1.039 8 L CA -1.214 53.633 54.840 0.012 0.000 0.846 8 L CB 2.046 44.116 42.059 0.018 0.000 1.419 8 L HN 0.800 nan 8.230 nan 0.000 0.435 9 R N -0.588 119.916 120.500 0.006 0.000 2.774 9 R HA 0.798 5.138 4.340 0.000 0.000 0.279 9 R C -1.081 175.199 176.300 -0.033 0.000 1.022 9 R CA -0.775 55.326 56.100 0.002 0.000 0.855 9 R CB 1.548 31.834 30.300 -0.023 0.000 1.279 9 R HN 0.816 nan 8.270 nan 0.000 0.485 10 G N -0.424 108.348 108.800 -0.046 0.000 2.313 10 G HA2 0.358 4.318 3.960 0.000 0.000 0.296 10 G HA3 0.358 4.318 3.960 0.000 0.000 0.296 10 G C -1.228 173.711 174.900 0.066 0.000 1.356 10 G CA -0.787 44.243 45.100 -0.117 0.000 0.833 10 G HN 0.396 nan 8.290 nan 0.000 0.552 11 F N -0.682 119.309 119.950 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 0.323 39.352 39.000 0.048 0.000 1.360 11 F HN 0.341 nan 8.300 nan 0.000 0.649 12 D N 1.849 122.487 120.400 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 0.103 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 0.481 nan 8.370 nan 0.000 0.530 13 H N 3.912 123.108 119.070 0.210 0.000 2.518 13 H HA -0.091 4.465 4.556 -0.000 0.000 0.289 13 H C 0.969 176.333 175.328 0.059 0.000 1.051 13 H CA 0.774 56.897 56.048 0.125 0.000 1.280 13 H CB -0.072 29.691 29.762 0.002 0.000 1.380 13 H HN 0.406 nan 8.280 nan 0.000 0.566 14 K N -0.140 120.064 120.400 -0.327 0.000 2.211 14 K HA -0.100 4.220 4.320 0.000 0.000 0.204 14 K C 1.968 178.485 176.600 -0.138 0.000 1.047 14 K CA 1.676 57.760 56.287 -0.339 0.000 0.935 14 K CB 0.090 32.502 32.500 -0.148 0.000 0.728 14 K HN 0.311 nan 8.250 nan 0.000 0.452 15 T N -0.216 114.314 114.554 -0.040 0.000 2.990 15 T HA 0.202 4.552 4.350 0.000 0.000 0.250 15 T C 1.502 176.206 174.700 0.006 0.000 1.041 15 T CA -0.152 61.942 62.100 -0.010 0.000 1.010 15 T CB 0.183 69.061 68.868 0.016 0.000 1.003 15 T HN -0.003 nan 8.240 nan 0.000 0.499 16 L N 0.853 122.098 121.223 0.036 0.000 1.993 16 L HA 0.037 4.377 4.340 0.000 0.000 0.206 16 L C 2.435 179.324 176.870 0.031 0.000 1.074 16 L CA 1.434 56.310 54.840 0.060 0.000 0.746 16 L CB -0.595 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 0.512 120.923 120.400 0.018 0.000 2.221 17 D HA -0.153 4.487 4.640 0.000 0.000 0.204 17 D C 2.027 178.316 176.300 -0.019 0.000 0.982 17 D CA 1.385 55.385 54.000 -0.001 0.000 0.857 17 D CB 0.060 40.850 40.800 -0.017 0.000 0.934 17 D HN 0.371 nan 8.370 nan 0.000 0.475 18 A N 1.000 123.800 122.820 -0.034 0.000 1.825 18 A HA -0.153 4.167 4.320 0.000 0.000 0.214 18 A C 2.345 179.921 177.584 -0.013 0.000 1.206 18 A CA 1.820 53.839 52.037 -0.030 0.000 0.609 18 A CB -0.988 17.990 19.000 -0.037 0.000 0.851 18 A HN 0.209 nan 8.150 nan 0.000 0.445 19 S N -0.367 115.329 115.700 -0.007 0.000 2.440 19 S HA -0.107 4.363 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 1.565 59.764 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 0.856 nan 8.310 nan 0.000 0.499 20 A N 1.116 123.939 122.820 0.004 0.000 1.836 20 A HA -0.177 4.143 4.320 0.000 0.000 0.215 20 A C 2.065 179.651 177.584 0.004 0.000 1.214 20 A CA 2.001 54.042 52.037 0.007 0.000 0.636 20 A CB -1.197 17.810 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 -0.005 4.335 4.340 0.000 0.000 0.213 21 Q C 1.765 177.764 176.000 -0.002 0.000 0.974 21 Q CA 1.220 57.023 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 -0.295 120.103 120.400 -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 1.176 57.461 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 -1.470 119.100 120.570 -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 61.493 61.300 -0.000 0.000 1.381 23 I CB 0.275 38.275 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 0.002 0.000 2.231 24 V HA -0.322 3.798 4.120 0.000 0.000 0.248 24 V C 2.330 178.425 176.094 0.001 0.000 1.054 24 V CA 2.167 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 0.427 nan 8.190 nan 0.000 0.444 25 E N 0.389 120.589 120.200 0.001 0.000 2.171 25 E HA -0.179 4.171 4.350 0.000 0.000 0.197 25 E C 1.625 178.225 176.600 -0.000 0.000 0.997 25 E CA 1.127 57.527 56.400 0.000 0.000 0.810 25 E CB -0.299 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 0.156 122.976 122.820 -0.000 0.000 2.810 26 A HA 0.341 4.661 4.320 0.000 0.000 0.247 26 A C 1.043 178.627 177.584 0.000 0.000 1.576 26 A CA 0.764 52.801 52.037 -0.000 0.000 1.294 26 A CB -0.403 18.596 19.000 -0.001 0.000 0.976 26 A HN 0.256 nan 8.150 nan 0.000 0.631 27 A N -0.682 122.138 122.820 0.000 0.000 1.996 27 A HA 0.191 4.511 4.320 0.000 0.000 0.185 27 A C 1.715 179.300 177.584 0.001 0.000 1.803 27 A CA 0.079 52.117 52.037 0.001 0.000 1.335 27 A CB -0.030 18.970 19.000 0.001 0.000 1.486 27 A HN 0.404 nan 8.150 nan 0.000 0.408 28 R N 0.900 121.401 120.500 0.001 0.000 2.200 28 R HA -0.110 4.230 4.340 0.000 0.000 0.234 28 R C 1.861 178.162 176.300 0.001 0.000 1.127 28 R CA 1.330 57.430 56.100 0.001 0.000 0.989 28 R CB -0.296 30.004 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 -0.118 4.222 4.340 0.000 0.000 0.242 29 R C 1.797 178.098 176.300 0.000 0.000 1.145 29 R CA 1.816 57.916 56.100 0.000 0.000 0.984 29 R CB -0.094 30.206 30.300 0.000 0.000 0.869 29 R HN 0.292 nan 8.270 nan 0.000 0.455 30 S N -1.903 113.797 115.700 0.000 0.000 2.648 30 S HA 0.177 4.647 4.470 0.000 0.000 0.270 30 S C 0.802 175.402 174.600 0.001 0.000 1.080 30 S CA -0.221 57.979 58.200 0.001 0.000 1.159 30 S CB 0.765 63.965 63.200 0.000 0.000 1.091 30 S HN 0.304 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 0.479 175.380 174.900 0.001 0.000 1.236 31 G CA -0.199 44.902 45.100 0.001 0.000 0.969 31 G HN 0.558 nan 8.290 nan 0.000 0.504 32 A N -0.931 121.890 122.820 0.001 0.000 3.155 32 A HA 0.269 4.589 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 0.729 52.767 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 -0.927 118.874 119.800 0.002 0.000 2.437 33 Q HA 0.168 4.508 4.340 0.000 0.000 0.210 33 Q C -0.418 175.584 176.000 0.002 0.000 0.972 33 Q CA 0.769 56.573 55.803 0.002 0.000 0.903 33 Q CB -0.578 28.161 28.738 0.002 0.000 0.967 33 Q HN 0.637 nan 8.270 nan 0.000 0.486 34 V N -0.738 119.177 119.914 0.002 0.000 3.713 34 V HA -0.345 3.775 4.120 0.000 0.000 0.529 34 V C 1.167 177.263 176.094 0.004 0.000 0.682 34 V CA 0.582 62.883 62.300 0.003 0.000 2.089 34 V CB -1.315 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 0.878 116.581 115.700 0.004 0.000 2.482 35 S HA 0.258 4.728 4.470 0.000 0.000 0.226 35 S C 0.849 175.452 174.600 0.005 0.000 1.048 35 S CA 1.997 60.200 58.200 0.005 0.000 1.158 35 S CB -0.421 62.783 63.200 0.006 0.000 1.130 35 S HN 2.656 nan 8.310 nan 0.000 0.413 36 G N 0.871 109.674 108.800 0.006 0.000 2.340 36 G HA2 0.211 4.171 3.960 0.000 0.000 0.527 36 G HA3 0.211 4.171 3.960 0.000 0.000 0.527 36 G C -3.406 171.499 174.900 0.008 0.000 1.381 36 G CA -0.815 44.289 45.100 0.006 0.000 1.001 36 G HN 0.266 nan 8.290 nan 0.000 0.626 37 P HA 0.377 nan 4.420 nan 0.000 0.268 37 P C 0.045 177.352 177.300 0.011 0.000 1.282 37 P CA 0.102 63.208 63.100 0.010 0.000 0.880 37 P CB -0.176 31.529 31.700 0.008 0.000 0.971 38 I N 2.906 123.485 120.570 0.015 0.000 2.405 38 I HA 0.357 4.527 4.170 0.000 0.000 0.280 38 I C -1.432 174.698 176.117 0.023 0.000 1.027 38 I CA -2.943 58.367 61.300 0.016 0.000 1.161 38 I CB 1.812 39.821 38.000 0.016 0.000 1.300 38 I HN 0.018 nan 8.210 nan 0.000 0.463 39 P HA -0.146 nan 4.420 nan 0.000 0.216 39 P C 0.484 177.811 177.300 0.046 0.000 1.153 39 P CA 0.869 63.984 63.100 0.025 0.000 0.858 39 P CB 0.264 31.968 31.700 0.006 0.000 0.789 40 L N -2.495 118.751 121.223 0.039 0.000 0.596 40 L HA -0.094 4.246 4.340 0.000 0.000 0.356 40 L C -2.086 174.821 176.870 0.062 0.000 1.005 40 L CA -0.876 53.991 54.840 0.046 0.000 1.223 40 L CB -1.945 40.144 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 -0.314 177.039 177.300 0.089 0.000 1.205 41 P CA 0.169 63.303 63.100 0.057 0.000 0.780 41 P CB 0.301 32.022 31.700 0.035 0.000 0.858 42 T N 3.068 117.679 114.554 0.095 0.000 2.910 42 T HA 0.205 4.555 4.350 0.000 0.000 0.323 42 T C 0.635 175.352 174.700 0.029 0.000 1.091 42 T CA -0.441 61.723 62.100 0.107 0.000 0.960 42 T CB -0.315 68.655 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 0.254 176.533 176.300 -0.035 0.000 1.539 43 R CA -0.254 55.842 56.100 -0.006 0.000 1.071 43 R CB -0.553 29.750 30.300 0.005 0.000 1.172 43 R HN 0.408 nan 8.270 nan 0.000 0.579 44 V N 3.337 123.223 119.914 -0.046 0.000 3.032 44 V HA -0.036 4.084 4.120 0.000 0.000 0.307 44 V C 0.981 177.000 176.094 -0.126 0.000 1.097 44 V CA 0.345 62.598 62.300 -0.078 0.000 1.191 44 V CB 0.422 32.206 31.823 -0.066 0.000 0.964 44 V HN 0.600 nan 8.190 nan 0.000 0.494 45 R N 3.405 123.787 120.500 -0.197 0.000 2.467 45 R HA 0.406 4.746 4.340 0.000 0.000 0.299 45 R C -0.860 175.031 176.300 -0.682 0.000 1.120 45 R CA -0.695 55.159 56.100 -0.411 0.000 0.940 45 R CB 1.391 31.472 30.300 -0.365 0.000 1.161 45 R HN 0.548 nan 8.270 nan 0.000 0.506 46 R N 3.044 123.230 120.500 -0.524 0.000 2.221 46 R HA 0.416 4.756 4.340 0.000 0.000 0.327 46 R C -0.105 175.932 176.300 -0.438 0.000 1.033 46 R CA -0.241 55.645 56.100 -0.357 0.000 0.887 46 R CB 0.455 30.691 30.300 -0.106 0.000 1.057 46 R HN 0.258 nan 8.270 nan 0.000 0.455 47 F N -0.147 119.888 119.950 0.142 0.000 2.525 47 F HA 0.590 5.117 4.527 -0.000 0.000 0.346 47 F C 0.603 176.493 175.800 0.150 0.000 1.072 47 F CA -0.701 57.364 58.000 0.107 0.000 1.033 47 F CB 1.375 40.408 39.000 0.055 0.000 1.324 47 F HN 0.194 nan 8.300 nan 0.000 0.491 48 T N 0.528 115.214 114.554 0.220 0.000 3.435 48 T HA 0.495 4.845 4.350 0.000 0.000 0.344 48 T C -1.604 173.078 174.700 -0.029 0.000 1.211 48 T CA -0.634 61.463 62.100 -0.004 0.000 1.104 48 T CB 1.489 70.120 68.868 -0.395 0.000 1.196 48 T HN 0.370 nan 8.240 nan 0.000 0.471 49 V N 3.931 123.864 119.914 0.030 0.000 2.407 49 V HA 0.452 4.572 4.120 0.000 0.000 0.291 49 V C 0.174 176.278 176.094 0.016 0.000 1.018 49 V CA -0.929 61.351 62.300 -0.034 0.000 0.842 49 V CB 1.489 33.237 31.823 -0.125 0.000 0.996 49 V HN 0.855 nan 8.190 nan 0.000 0.426 50 I N 5.207 125.770 120.570 -0.013 0.000 2.581 50 I HA 0.132 4.302 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 0.199 61.503 61.300 0.008 0.000 1.397 50 I CB 0.245 38.247 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 0.045 4.385 4.340 0.000 0.000 0.219 51 R C 0.724 177.053 176.300 0.048 0.000 1.080 51 R CA 0.396 56.528 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 0.857 nan 8.270 nan 0.000 0.462 52 G N 1.569 110.403 108.800 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 -2.816 172.153 174.900 0.115 0.000 1.332 52 G CA -0.861 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 0.623 nan 4.420 nan 0.000 0.307 53 P C -0.279 177.213 177.300 0.320 0.000 1.306 53 P CA -0.487 62.722 63.100 0.181 0.000 0.742 53 P CB 0.465 32.289 31.700 0.207 0.000 1.349 54 F N -1.876 118.086 119.950 0.020 0.000 2.146 54 F HA -0.228 4.299 4.527 -0.000 0.000 0.375 54 F C 1.321 177.144 175.800 0.038 0.000 1.135 54 F CA 1.377 59.390 58.000 0.023 0.000 1.259 54 F CB -1.957 37.055 39.000 0.020 0.000 1.902 54 F HN 0.687 nan 8.300 nan 0.000 0.753 55 K N 0.901 121.368 120.400 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 57.046 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 1.029 nan 8.250 nan 0.000 0.668 56 H N 0.269 119.364 119.070 0.041 0.000 2.673 56 H HA -0.096 4.460 4.556 -0.000 0.000 0.318 56 H C -0.005 175.341 175.328 0.031 0.000 0.998 56 H CA 1.553 57.621 56.048 0.035 0.000 1.045 56 H CB -0.709 29.076 29.762 0.040 0.000 1.623 56 H HN 0.577 nan 8.280 nan 0.000 0.359 57 K N 1.001 121.497 120.400 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 0.614 56.956 56.287 0.092 0.000 1.103 57 K CB 0.353 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 -0.461 175.844 176.300 0.008 0.000 1.239 58 D CA -0.186 53.832 54.000 0.031 0.000 0.771 58 D CB 1.327 42.134 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 0.265 4.735 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 1.054 64.273 63.200 0.033 0.000 0.872 59 S HN 0.245 nan 8.310 nan 0.000 0.724 60 R N 1.557 122.076 120.500 0.032 0.000 3.853 60 R HA -0.256 4.084 4.340 0.000 0.000 0.440 60 R C -0.383 175.950 176.300 0.055 0.000 0.241 60 R CA 2.098 58.211 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 -1.566 118.673 120.200 0.064 0.000 7.757 61 E HA -0.139 4.211 4.350 0.000 0.000 0.466 61 E C -1.225 175.465 176.600 0.149 0.000 0.632 61 E CA 0.540 57.027 56.400 0.145 0.000 1.317 61 E CB -0.641 29.121 29.700 0.104 0.000 0.966 61 E HN 0.562 nan 8.360 nan 0.000 0.262 62 H N 1.747 120.890 119.070 0.123 0.000 2.530 62 H HA 0.683 5.239 4.556 0.000 0.000 0.342 62 H C -0.131 175.347 175.328 0.250 0.000 1.312 62 H CA -0.229 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 -0.873 119.238 119.950 0.268 0.000 2.692 63 F HA 0.250 4.777 4.527 0.000 0.000 0.320 63 F C -0.707 175.322 175.800 0.381 0.000 1.123 63 F CA -0.682 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 -2.103 174.758 176.600 0.434 0.000 1.077 64 E CA -1.011 55.634 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 0.049 121.400 121.223 0.213 0.000 2.592 65 L HA 0.616 4.956 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 -0.721 54.132 54.840 0.022 0.000 0.885 65 L CB 1.680 43.803 42.059 0.108 0.000 1.380 65 L HN 0.788 nan 8.230 nan 0.000 0.415 66 R N 1.851 122.221 120.500 -0.217 0.000 2.543 66 R HA 0.802 5.142 4.340 0.000 0.000 0.268 66 R C -1.137 174.995 176.300 -0.280 0.000 1.067 66 R CA -0.568 55.384 56.100 -0.247 0.000 1.142 66 R CB 1.093 31.255 30.300 -0.230 0.000 1.110 66 R HN 0.546 nan 8.270 nan 0.000 0.549 67 T N 1.447 115.741 114.554 -0.434 0.000 3.143 67 T HA 0.280 4.630 4.350 0.000 0.000 0.312 67 T C -1.462 173.037 174.700 -0.335 0.000 0.986 67 T CA -0.797 61.164 62.100 -0.232 0.000 1.024 67 T CB 0.773 69.620 68.868 -0.035 0.000 1.030 67 T HN 0.551 nan 8.240 nan 0.000 0.448 68 H N 3.379 122.528 119.070 0.132 0.000 2.953 68 H HA 0.340 4.896 4.556 0.000 0.000 0.290 68 H C -0.305 175.065 175.328 0.071 0.000 1.113 68 H CA -0.981 55.121 56.048 0.089 0.000 1.454 68 H CB 0.823 30.647 29.762 0.102 0.000 1.525 68 H HN 0.616 nan 8.280 nan 0.000 0.505 69 N N 2.257 121.046 118.700 0.149 0.000 2.472 69 N HA 0.405 5.145 4.740 0.000 0.000 0.289 69 N C -0.020 175.536 175.510 0.076 0.000 1.156 69 N CA -0.717 52.387 53.050 0.090 0.000 0.940 69 N CB 2.095 40.618 38.487 0.060 0.000 1.200 69 N HN 0.259 nan 8.380 nan 0.000 0.511 70 R N -0.031 120.501 120.500 0.053 0.000 2.950 70 R HA 0.500 4.840 4.340 0.000 0.000 0.253 70 R C 0.153 176.470 176.300 0.028 0.000 1.168 70 R CA -0.865 55.259 56.100 0.040 0.000 1.014 70 R CB 0.527 30.848 30.300 0.036 0.000 1.228 70 R HN 0.541 nan 8.270 nan 0.000 0.487 71 L N -0.177 121.059 121.223 0.022 0.000 2.567 71 L HA 0.106 4.446 4.340 0.000 0.000 0.228 71 L C 1.056 177.933 176.870 0.013 0.000 1.046 71 L CA 0.865 55.715 54.840 0.017 0.000 1.013 71 L CB -0.380 41.689 42.059 0.016 0.000 1.944 71 L HN 0.488 nan 8.230 nan 0.000 0.510 72 V N 0.610 120.531 119.914 0.012 0.000 0.663 72 V HA -0.384 3.736 4.120 0.000 0.000 0.092 72 V C 0.481 176.580 176.094 0.008 0.000 1.173 72 V CA 2.154 64.460 62.300 0.010 0.000 3.186 72 V CB -1.512 30.316 31.823 0.008 0.000 0.398 72 V HN 0.854 nan 8.190 nan 0.000 0.384 73 D N 0.193 120.597 120.400 0.007 0.000 4.733 73 D HA -0.171 4.469 4.640 0.000 0.000 0.239 73 D C -0.788 175.515 176.300 0.005 0.000 1.075 73 D CA 1.223 55.227 54.000 0.006 0.000 1.258 73 D CB -0.796 40.008 40.800 0.006 0.000 0.761 73 D HN 0.816 nan 8.370 nan 0.000 0.378 74 I N 5.134 125.707 120.570 0.004 0.000 2.555 74 I HA 0.299 4.469 4.170 0.000 0.000 0.275 74 I C 0.755 176.874 176.117 0.003 0.000 1.082 74 I CA -1.005 60.297 61.300 0.004 0.000 1.167 74 I CB 0.515 38.517 38.000 0.003 0.000 1.312 74 I HN 0.332 nan 8.210 nan 0.000 0.493 75 I N 5.871 126.443 120.570 0.003 0.000 2.815 75 I HA -0.068 4.102 4.170 0.000 0.000 0.291 75 I C 0.329 176.448 176.117 0.002 0.000 1.209 75 I CA 0.345 61.647 61.300 0.003 0.000 1.431 75 I CB 0.100 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 4.134 122.836 118.700 0.002 0.000 2.610 76 N HA -0.114 4.626 4.740 0.000 0.000 0.271 76 N C -2.199 173.312 175.510 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 0.460 nan 8.380 nan 0.000 0.548 77 P HA 0.191 nan 4.420 nan 0.000 0.323 77 P C -0.442 176.859 177.300 0.001 0.000 1.319 77 P CA -0.056 63.045 63.100 0.001 0.000 0.741 77 P CB 0.806 32.507 31.700 0.001 0.000 1.545 78 N N -0.293 118.408 118.700 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 52.544 53.050 0.001 0.000 0.859 78 N CB 1.915 40.403 38.487 0.001 0.000 1.414 78 N HN 0.399 nan 8.380 nan 0.000 0.529 79 R N 2.094 122.594 120.500 0.001 0.000 2.343 79 R HA -0.290 4.050 4.340 0.000 0.000 0.192 79 R C 0.695 176.995 176.300 0.000 0.000 0.995 79 R CA 2.021 58.122 56.100 0.000 0.000 0.377 79 R CB -0.445 29.855 30.300 0.000 0.000 0.707 79 R HN 0.600 nan 8.270 nan 0.000 0.254 80 K N 0.289 120.690 120.400 0.000 0.000 2.914 80 K HA -0.026 4.294 4.320 0.000 0.000 0.246 80 K C 0.101 176.701 176.600 0.000 0.000 0.949 80 K CA 1.233 57.520 56.287 0.000 0.000 1.136 80 K CB 0.081 32.581 32.500 0.000 0.000 0.976 80 K HN 0.459 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 1.323 176.023 174.700 0.000 0.000 0.891 81 T CA -0.285 61.815 62.100 0.000 0.000 0.867 81 T CB 0.119 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 1.385 121.956 120.570 0.000 0.000 2.490 82 I HA 0.151 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 0.928 62.228 61.300 0.000 0.000 1.405 82 I CB -0.099 37.901 38.000 0.000 0.000 1.191 82 I HN 0.109 nan 8.210 nan 0.000 0.433 83 E N 0.871 121.071 120.200 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 0.198 56.597 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 0.385 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 -0.099 4.241 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 0.589 56.392 55.803 -0.000 0.000 0.894 84 Q CB -0.183 28.555 28.738 -0.000 0.000 1.169 84 Q HN 0.297 nan 8.270 nan 0.000 0.295 85 L N 0.341 121.564 121.223 -0.000 0.000 2.263 85 L HA -0.244 4.096 4.340 0.000 0.000 0.216 85 L C 2.145 179.014 176.870 -0.001 0.000 1.111 85 L CA 0.842 55.681 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 -0.845 118.754 119.600 -0.001 0.000 7.239 86 M HA -0.451 4.029 4.480 0.000 0.000 0.279 86 M C 1.082 177.382 176.300 -0.001 0.000 0.477 86 M CA 2.834 58.134 55.300 -0.001 0.000 1.300 86 M CB -1.236 31.364 32.600 -0.001 0.000 0.504 86 M HN 0.255 nan 8.290 nan 0.000 0.390 87 T N -0.376 114.177 114.554 -0.002 0.000 3.328 87 T HA 0.453 4.803 4.350 0.000 0.000 0.305 87 T C -0.155 174.543 174.700 -0.003 0.000 0.939 87 T CA -0.312 61.787 62.100 -0.002 0.000 0.950 87 T CB -0.086 68.781 68.868 -0.003 0.000 1.182 87 T HN 0.416 nan 8.240 nan 0.000 0.545 88 L N 4.053 125.274 121.223 -0.003 0.000 2.640 88 L HA 0.137 4.477 4.340 0.000 0.000 0.280 88 L C 0.086 176.954 176.870 -0.004 0.000 1.229 88 L CA 0.709 55.548 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 3.081 123.478 120.400 -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 53.580 54.000 -0.006 0.000 0.861 89 D CB -0.522 40.273 40.800 -0.008 0.000 1.433 89 D HN 0.449 nan 8.370 nan 0.000 0.723 90 L N 0.826 122.046 121.223 -0.006 0.000 1.970 90 L HA 0.066 4.406 4.340 0.000 0.000 0.212 90 L C -1.054 175.812 176.870 -0.006 0.000 1.071 90 L CA 1.475 56.312 54.840 -0.005 0.000 0.751 90 L CB -1.206 40.850 42.059 -0.004 0.000 0.889 90 L HN 0.231 nan 8.230 nan 0.000 0.432 91 P HA 0.019 nan 4.420 nan 0.000 0.278 91 P C -0.999 176.294 177.300 -0.011 0.000 1.268 91 P CA 0.222 63.318 63.100 -0.006 0.000 0.813 91 P CB 0.166 31.863 31.700 -0.005 0.000 1.180 92 T N -1.409 113.137 114.554 -0.013 0.000 2.879 92 T HA 0.586 4.936 4.350 0.000 0.000 0.290 92 T C 0.424 175.104 174.700 -0.033 0.000 0.993 92 T CA 0.196 62.282 62.100 -0.023 0.000 0.975 92 T CB 1.498 70.355 68.868 -0.019 0.000 0.981 92 T HN 0.743 nan 8.240 nan 0.000 0.439 93 G N 1.817 110.582 108.800 -0.059 0.000 4.248 93 G HA2 0.220 4.180 3.960 0.000 0.000 0.218 93 G HA3 0.220 4.180 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 0.728 nan 8.290 nan 0.000 0.588 94 V N 0.374 120.241 119.914 -0.079 0.000 3.040 94 V HA 0.794 4.914 4.120 0.000 0.000 0.312 94 V C -0.632 175.425 176.094 -0.062 0.000 1.115 94 V CA -0.810 61.450 62.300 -0.068 0.000 0.998 94 V CB 2.194 33.998 31.823 -0.033 0.000 1.042 94 V HN 0.042 nan 8.190 nan 0.000 0.433 95 E N 2.047 122.215 120.200 -0.053 0.000 4.052 95 E HA 0.370 4.720 4.350 0.000 0.000 0.219 95 E C -0.292 176.294 176.600 -0.024 0.000 1.166 95 E CA -0.336 56.040 56.400 -0.040 0.000 1.338 95 E CB 0.484 30.156 29.700 -0.047 0.000 1.212 95 E HN 0.659 nan 8.360 nan 0.000 0.432 96 I N 1.115 121.674 120.570 -0.018 0.000 3.094 96 I HA -0.105 4.065 4.170 0.000 0.000 0.291 96 I C 0.683 176.795 176.117 -0.008 0.000 1.250 96 I CA 0.825 62.119 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 5.430 125.628 120.200 -0.004 0.000 2.265 97 E HA 0.343 4.693 4.350 0.000 0.000 0.262 97 E C -0.633 175.967 176.600 -0.001 0.000 0.889 97 E CA -0.438 55.961 56.400 -0.002 0.000 0.789 97 E CB 1.818 31.517 29.700 -0.001 0.000 1.221 97 E HN 0.457 nan 8.360 nan 0.000 0.414 98 I N 3.181 123.750 120.570 -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 0.103 61.403 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 1.577 121.978 120.400 0.002 0.000 2.244 99 K HA 0.262 4.582 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 -0.024 56.264 56.287 0.002 0.000 0.841 99 K CB 0.320 32.822 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