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 1k5j_1_D DATA FIRST_RESID 16 DATA SEQUENCE SLIWGCELNE QNKTFEFKXX XXXXXXEHQL ALRTVCLGDK AKDEFHIVEI DATA SEQUENCE VTXXXXXEKS VPIATLKPSI LPMATMVGIE LTPPVTFRLK AGSGPLYISG DATA SEQUENCE QHV 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.589 174.600 -0.018 0.000 1.055 16 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 16 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 17 L N 3.185 124.414 121.223 0.011 0.000 2.439 17 L HA 0.654 4.995 4.340 0.003 0.000 0.270 17 L C -0.269 176.693 176.870 0.154 0.000 0.972 17 L CA -0.631 54.252 54.840 0.072 0.000 0.836 17 L CB 1.532 43.634 42.059 0.072 0.000 1.255 17 L HN 0.782 nan 8.230 nan 0.000 0.404 18 I N 1.474 122.120 120.570 0.127 0.000 2.752 18 I HA 0.313 4.485 4.170 0.003 0.000 0.287 18 I C -0.966 175.298 176.117 0.244 0.000 1.188 18 I CA 0.238 61.626 61.300 0.147 0.000 1.427 18 I CB 0.519 38.562 38.000 0.072 0.000 1.365 18 I HN 0.849 nan 8.210 nan 0.000 0.585 19 W N 6.199 127.506 121.300 0.012 0.000 2.975 19 W HA 0.798 5.461 4.660 0.005 0.000 0.342 19 W C -0.846 175.625 176.519 -0.080 0.000 1.168 19 W CA -0.325 57.021 57.345 0.001 0.000 1.141 19 W CB 1.906 31.377 29.460 0.020 0.000 1.445 19 W HN 0.889 nan 8.180 nan 0.000 0.560 20 G N 0.908 108.972 108.800 -1.227 0.000 2.519 20 G HA2 0.543 4.504 3.960 0.003 0.000 0.292 20 G HA3 0.543 4.504 3.960 0.003 0.000 0.292 20 G C -1.666 172.322 174.900 -1.519 0.000 1.507 20 G CA -0.232 44.080 45.100 -1.315 0.000 0.806 20 G HN 1.395 nan 8.290 nan 0.000 0.523 21 C N -0.401 118.153 119.300 -1.243 0.000 3.173 21 C HA 0.922 5.384 4.460 0.003 0.000 0.310 21 C C -0.773 173.928 174.990 -0.482 0.000 1.306 21 C CA -0.948 57.454 59.018 -1.027 0.000 1.426 21 C CB 1.452 28.193 27.740 -1.665 0.000 1.800 21 C HN 1.120 nan 8.230 nan 0.000 0.470 22 E N 1.253 121.277 120.200 -0.294 0.000 2.199 22 E HA 0.754 5.106 4.350 0.003 0.000 0.269 22 E C -1.575 174.962 176.600 -0.104 0.000 0.899 22 E CA -0.594 55.723 56.400 -0.138 0.000 0.772 22 E CB 1.409 31.100 29.700 -0.014 0.000 1.155 22 E HN 0.766 nan 8.360 nan 0.000 0.408 23 L N 3.982 125.135 121.223 -0.117 0.000 2.346 23 L HA 0.573 4.915 4.340 0.003 0.000 0.274 23 L C -0.579 176.264 176.870 -0.045 0.000 1.007 23 L CA -0.920 53.910 54.840 -0.017 0.000 0.818 23 L CB 1.652 43.730 42.059 0.031 0.000 1.284 23 L HN 0.693 nan 8.230 nan 0.000 0.424 24 N N -0.872 117.829 118.700 0.002 0.000 3.020 24 N HA 0.141 4.883 4.740 0.003 0.000 0.248 24 N C 0.059 175.580 175.510 0.018 0.000 1.480 24 N CA -0.952 52.098 53.050 -0.000 0.000 0.874 24 N CB 0.818 39.293 38.487 -0.020 0.000 1.433 24 N HN 0.483 nan 8.380 nan 0.000 0.530 25 E N -1.265 118.942 120.200 0.011 0.000 2.114 25 E HA -0.342 4.009 4.350 0.003 0.000 0.199 25 E C 1.800 178.409 176.600 0.014 0.000 1.008 25 E CA 2.919 59.323 56.400 0.007 0.000 0.810 25 E CB -0.092 29.608 29.700 -0.000 0.000 0.739 25 E HN 0.679 nan 8.360 nan 0.000 0.456 26 Q N -0.032 119.778 119.800 0.018 0.000 2.398 26 Q HA 0.051 4.392 4.340 0.003 0.000 0.204 26 Q C 0.485 176.505 176.000 0.034 0.000 0.932 26 Q CA 0.854 56.671 55.803 0.023 0.000 0.916 26 Q CB 0.162 28.913 28.738 0.020 0.000 1.024 26 Q HN 0.185 nan 8.270 nan 0.000 0.504 27 N N -0.116 118.610 118.700 0.044 0.000 2.752 27 N HA 0.174 4.916 4.740 0.003 0.000 0.260 27 N C -0.433 175.126 175.510 0.082 0.000 1.562 27 N CA -0.184 52.907 53.050 0.068 0.000 0.788 27 N CB 1.179 39.716 38.487 0.084 0.000 1.192 27 N HN 0.362 nan 8.380 nan 0.000 0.503 28 K N -0.155 120.288 120.400 0.071 0.000 2.362 28 K HA 0.018 4.339 4.320 0.003 0.000 0.200 28 K C 0.304 176.976 176.600 0.121 0.000 1.046 28 K CA 0.863 57.198 56.287 0.079 0.000 0.952 28 K CB 0.240 32.774 32.500 0.057 0.000 0.753 28 K HN 0.156 nan 8.250 nan 0.000 0.466 29 T N 0.143 114.780 114.554 0.139 0.000 2.893 29 T HA 0.476 4.827 4.350 0.003 0.000 0.291 29 T C -1.537 173.324 174.700 0.268 0.000 1.028 29 T CA -0.586 61.623 62.100 0.182 0.000 0.995 29 T CB 1.412 70.344 68.868 0.108 0.000 1.051 29 T HN 0.003 nan 8.240 nan 0.000 0.470 30 F N 2.144 122.209 119.950 0.192 0.000 2.585 30 F HA 0.483 5.011 4.527 0.002 0.000 0.319 30 F C -0.555 175.423 175.800 0.296 0.000 1.165 30 F CA -0.709 57.435 58.000 0.242 0.000 0.949 30 F CB 1.471 40.644 39.000 0.289 0.000 1.218 30 F HN 0.551 nan 8.300 nan 0.000 0.453 31 E N 5.774 125.781 120.200 -0.321 0.000 2.175 31 E HA 0.279 4.631 4.350 0.003 0.000 0.278 31 E C -1.702 174.870 176.600 -0.047 0.000 0.969 31 E CA -0.813 55.525 56.400 -0.103 0.000 0.796 31 E CB 1.163 30.777 29.700 -0.144 0.000 1.104 31 E HN 0.528 nan 8.360 nan 0.000 0.395 32 F N 4.472 124.471 119.950 0.083 0.000 2.334 32 F HA 0.424 4.952 4.527 0.001 0.000 0.365 32 F C -0.074 175.710 175.800 -0.026 0.000 1.124 32 F CA -0.320 57.774 58.000 0.157 0.000 1.166 32 F CB -0.357 38.741 39.000 0.163 0.000 1.355 32 F HN 0.481 nan 8.300 nan 0.000 0.532 43 H N -0.371 118.755 119.070 0.094 0.000 2.499 43 H HA 0.857 5.414 4.556 0.002 0.000 0.340 43 H C 0.441 175.886 175.328 0.196 0.000 1.148 43 H CA 0.238 56.398 56.048 0.188 0.000 1.215 43 H CB 1.634 31.584 29.762 0.314 0.000 1.529 43 H HN 1.087 nan 8.280 nan 0.000 0.510 44 Q N 1.665 121.670 119.800 0.341 0.000 2.331 44 Q HA 0.578 4.919 4.340 0.003 0.000 0.272 44 Q C -1.469 174.623 176.000 0.153 0.000 1.062 44 Q CA -0.892 55.037 55.803 0.210 0.000 0.806 44 Q CB 2.067 30.872 28.738 0.111 0.000 1.312 44 Q HN 0.745 nan 8.270 nan 0.000 0.431 45 L N 2.220 123.426 121.223 -0.029 0.000 2.280 45 L HA 0.846 5.188 4.340 0.003 0.000 0.287 45 L C -0.170 176.572 176.870 -0.213 0.000 1.023 45 L CA -0.887 53.741 54.840 -0.354 0.000 0.819 45 L CB 1.396 42.827 42.059 -1.046 0.000 1.212 45 L HN 0.937 nan 8.230 nan 0.000 0.420 46 A N 6.757 129.493 122.820 -0.141 0.000 2.249 46 A HA 0.558 4.880 4.320 0.003 0.000 0.314 46 A C -0.446 177.098 177.584 -0.067 0.000 1.290 46 A CA -0.582 51.414 52.037 -0.068 0.000 0.893 46 A CB 0.507 19.494 19.000 -0.022 0.000 1.165 46 A HN 0.736 nan 8.150 nan 0.000 0.530 47 L N 2.590 123.787 121.223 -0.044 0.000 2.417 47 L HA 0.360 4.702 4.340 0.003 0.000 0.268 47 L C 1.149 178.028 176.870 0.014 0.000 1.158 47 L CA -0.691 54.143 54.840 -0.009 0.000 0.819 47 L CB 0.615 42.679 42.059 0.009 0.000 1.112 47 L HN 0.811 nan 8.230 nan 0.000 0.458 48 R N 0.403 120.920 120.500 0.028 0.000 2.306 48 R HA 0.239 4.580 4.340 0.003 0.000 0.183 48 R C 0.266 176.574 176.300 0.014 0.000 0.937 48 R CA 0.742 56.855 56.100 0.021 0.000 1.118 48 R CB 0.219 30.533 30.300 0.024 0.000 1.224 48 R HN 0.800 nan 8.270 nan 0.000 0.597 49 T N -1.876 112.684 114.554 0.011 0.000 2.843 49 T HA 0.684 5.036 4.350 0.003 0.000 0.302 49 T C -0.799 173.898 174.700 -0.005 0.000 1.232 49 T CA -0.728 61.373 62.100 0.003 0.000 1.009 49 T CB 2.333 71.199 68.868 -0.003 0.000 1.254 49 T HN -0.164 nan 8.240 nan 0.000 0.504 50 V N 1.108 121.021 119.914 -0.002 0.000 2.577 50 V HA 0.759 4.881 4.120 0.003 0.000 0.303 50 V C -0.034 176.062 176.094 0.002 0.000 1.042 50 V CA -0.735 61.560 62.300 -0.008 0.000 0.872 50 V CB 1.088 32.907 31.823 -0.006 0.000 0.998 50 V HN 1.509 nan 8.190 nan 0.000 0.423 51 C N 3.855 123.165 119.300 0.017 0.000 3.170 51 C HA 0.803 5.265 4.460 0.003 0.000 0.319 51 C C -0.796 174.195 174.990 0.002 0.000 1.260 51 C CA -1.110 57.921 59.018 0.021 0.000 1.374 51 C CB 0.623 28.392 27.740 0.048 0.000 1.739 51 C HN 0.784 nan 8.230 nan 0.000 0.479 52 L N 2.290 123.472 121.223 -0.069 0.000 2.379 52 L HA 0.672 5.013 4.340 0.003 0.000 0.269 52 L C 1.164 178.003 176.870 -0.052 0.000 1.084 52 L CA 0.067 54.799 54.840 -0.181 0.000 0.802 52 L CB 0.762 42.647 42.059 -0.290 0.000 1.175 52 L HN 1.075 nan 8.230 nan 0.000 0.448 53 G N -0.116 108.611 108.800 -0.122 0.000 2.539 53 G HA2 0.112 4.073 3.960 0.003 0.000 0.258 53 G HA3 0.112 4.073 3.960 0.003 0.000 0.258 53 G C 0.532 175.430 174.900 -0.002 0.000 1.202 53 G CA -0.304 44.833 45.100 0.062 0.000 0.851 53 G HN 0.851 nan 8.290 nan 0.000 0.556 54 D N 0.143 120.559 120.400 0.027 0.000 2.310 54 D HA -0.072 4.569 4.640 0.003 0.000 0.212 54 D C 1.276 177.569 176.300 -0.011 0.000 0.965 54 D CA 0.744 54.743 54.000 -0.002 0.000 0.879 54 D CB 0.232 41.034 40.800 0.003 0.000 0.921 54 D HN 0.222 nan 8.370 nan 0.000 0.510 55 K N 0.305 120.701 120.400 -0.006 0.000 2.387 55 K HA 0.349 4.671 4.320 0.003 0.000 0.198 55 K C 0.421 177.014 176.600 -0.011 0.000 1.022 55 K CA -0.183 56.100 56.287 -0.006 0.000 1.128 55 K CB 0.582 33.084 32.500 0.003 0.000 0.853 55 K HN 0.210 nan 8.250 nan 0.000 0.523 56 A N 1.737 124.536 122.820 -0.034 0.000 2.462 56 A HA 0.090 4.411 4.320 0.003 0.000 0.243 56 A C 0.215 177.815 177.584 0.026 0.000 1.076 56 A CA -0.155 51.870 52.037 -0.020 0.000 0.773 56 A CB 0.099 19.009 19.000 -0.151 0.000 1.010 56 A HN 0.179 nan 8.150 nan 0.000 0.493 57 K N 1.021 121.476 120.400 0.091 0.000 2.489 57 K HA -0.047 4.274 4.320 0.003 0.000 0.278 57 K C -0.277 176.373 176.600 0.084 0.000 1.000 57 K CA 0.151 56.479 56.287 0.068 0.000 1.012 57 K CB 0.317 32.847 32.500 0.050 0.000 0.903 57 K HN 0.684 nan 8.250 nan 0.000 0.485 58 D N 4.678 125.083 120.400 0.009 0.000 2.597 58 D HA -0.009 4.633 4.640 0.003 0.000 0.228 58 D C -0.719 175.534 176.300 -0.079 0.000 1.120 58 D CA 0.192 54.171 54.000 -0.035 0.000 1.083 58 D CB -0.192 40.575 40.800 -0.055 0.000 1.116 58 D HN 0.547 nan 8.370 nan 0.000 0.487 59 E N -0.219 119.955 120.200 -0.044 0.000 2.458 59 E HA 0.326 4.678 4.350 0.003 0.000 0.278 59 E C -0.779 175.765 176.600 -0.094 0.000 1.004 59 E CA -1.022 55.296 56.400 -0.136 0.000 0.823 59 E CB 0.341 29.998 29.700 -0.071 0.000 1.396 59 E HN -0.047 nan 8.360 nan 0.000 0.463 60 F N 0.971 120.952 119.950 0.052 0.000 2.484 60 F HA 0.227 4.756 4.527 0.002 0.000 0.360 60 F C 0.270 176.081 175.800 0.018 0.000 1.101 60 F CA 0.299 58.345 58.000 0.077 0.000 1.251 60 F CB 0.455 39.472 39.000 0.029 0.000 1.132 60 F HN 0.365 nan 8.300 nan 0.000 0.570 61 H N 3.399 122.580 119.070 0.185 0.000 2.489 61 H HA 0.605 5.162 4.556 0.002 0.000 0.343 61 H C -0.629 174.760 175.328 0.102 0.000 1.086 61 H CA -0.620 55.486 56.048 0.097 0.000 1.198 61 H CB 1.403 31.185 29.762 0.035 0.000 1.490 61 H HN 0.405 nan 8.280 nan 0.000 0.504 62 I N 2.963 123.625 120.570 0.153 0.000 2.466 62 I HA 0.269 4.441 4.170 0.003 0.000 0.289 62 I C -0.804 175.376 176.117 0.105 0.000 1.026 62 I CA -0.994 60.374 61.300 0.113 0.000 1.078 62 I CB 2.110 40.151 38.000 0.070 0.000 1.249 62 I HN 0.267 nan 8.210 nan 0.000 0.429 63 V N 7.333 127.314 119.914 0.111 0.000 2.513 63 V HA 0.604 4.726 4.120 0.003 0.000 0.299 63 V C -0.581 175.596 176.094 0.139 0.000 1.035 63 V CA 0.043 62.421 62.300 0.130 0.000 0.889 63 V CB 1.833 33.733 31.823 0.128 0.000 0.988 63 V HN 0.902 nan 8.190 nan 0.000 0.440 64 E N 6.168 126.461 120.200 0.155 0.000 2.369 64 E HA 0.602 4.953 4.350 0.003 0.000 0.270 64 E C -1.328 175.366 176.600 0.157 0.000 0.909 64 E CA -1.065 55.414 56.400 0.132 0.000 0.775 64 E CB 2.651 32.399 29.700 0.081 0.000 1.270 64 E HN 0.597 nan 8.360 nan 0.000 0.445 65 I N 1.762 122.391 120.570 0.099 0.000 2.392 65 I HA 0.278 4.449 4.170 0.003 0.000 0.295 65 I C -0.685 175.414 176.117 -0.030 0.000 0.985 65 I CA -1.163 60.134 61.300 -0.005 0.000 1.221 65 I CB 1.762 39.744 38.000 -0.031 0.000 1.366 65 I HN 0.339 nan 8.210 nan 0.000 0.467 66 V N 4.836 124.708 119.914 -0.070 0.000 2.459 66 V HA 0.611 4.733 4.120 0.003 0.000 0.295 66 V C 0.143 176.198 176.094 -0.064 0.000 1.029 66 V CA -0.409 61.864 62.300 -0.044 0.000 0.874 66 V CB 1.551 33.361 31.823 -0.022 0.000 0.985 66 V HN 0.924 nan 8.190 nan 0.000 0.438 74 K N 1.165 121.558 120.400 -0.012 0.000 2.502 74 K HA 0.553 4.875 4.320 0.003 0.000 0.254 74 K C -0.661 175.935 176.600 -0.007 0.000 0.947 74 K CA -0.295 55.987 56.287 -0.008 0.000 0.834 74 K CB 1.524 34.018 32.500 -0.009 0.000 1.112 74 K HN 0.500 nan 8.250 nan 0.000 0.427 75 S N 0.005 115.705 115.700 -0.000 0.000 2.462 75 S HA 0.716 5.188 4.470 0.003 0.000 0.294 75 S C -0.326 174.281 174.600 0.012 0.000 1.144 75 S CA -0.708 57.496 58.200 0.007 0.000 1.088 75 S CB 1.373 64.582 63.200 0.014 0.000 1.009 75 S HN 0.531 nan 8.310 nan 0.000 0.484 76 V N 4.348 124.274 119.914 0.020 0.000 2.349 76 V HA 0.396 4.518 4.120 0.003 0.000 0.284 76 V C -2.552 173.569 176.094 0.045 0.000 1.014 76 V CA -1.986 60.330 62.300 0.026 0.000 0.826 76 V CB 1.243 33.079 31.823 0.022 0.000 1.009 76 V HN 0.741 nan 8.190 nan 0.000 0.431 77 P HA 0.223 nan 4.420 nan 0.000 0.267 77 P C 0.735 178.069 177.300 0.057 0.000 1.205 77 P CA 0.236 63.367 63.100 0.051 0.000 0.765 77 P CB 0.516 32.235 31.700 0.032 0.000 0.828 78 I N 0.491 121.107 120.570 0.078 0.000 4.403 78 I HA 0.647 4.819 4.170 0.003 0.000 0.331 78 I C 0.205 176.362 176.117 0.067 0.000 1.327 78 I CA -0.231 61.114 61.300 0.076 0.000 1.175 78 I CB 0.661 38.724 38.000 0.105 0.000 1.165 78 I HN 0.149 nan 8.210 nan 0.000 0.413 79 A N 0.612 123.474 122.820 0.070 0.000 2.577 79 A HA 0.750 5.072 4.320 0.003 0.000 0.297 79 A C -0.774 176.856 177.584 0.077 0.000 1.060 79 A CA -0.301 51.775 52.037 0.066 0.000 0.697 79 A CB 1.379 20.417 19.000 0.063 0.000 1.281 79 A HN 0.079 nan 8.150 nan 0.000 0.402 80 T N 2.740 117.343 114.554 0.081 0.000 2.847 80 T HA 0.621 4.973 4.350 0.003 0.000 0.291 80 T C -0.572 174.225 174.700 0.161 0.000 0.998 80 T CA -0.122 62.049 62.100 0.119 0.000 0.967 80 T CB 0.282 69.190 68.868 0.066 0.000 0.954 80 T HN 0.507 nan 8.240 nan 0.000 0.441 81 L N 2.419 123.762 121.223 0.200 0.000 2.301 81 L HA 0.779 5.120 4.340 0.003 0.000 0.264 81 L C -0.327 176.654 176.870 0.185 0.000 1.016 81 L CA -1.136 53.793 54.840 0.148 0.000 0.821 81 L CB 2.333 44.417 42.059 0.042 0.000 1.346 81 L HN 0.409 nan 8.230 nan 0.000 0.429 82 K N 1.097 121.528 120.400 0.051 0.000 2.587 82 K HA 0.292 4.614 4.320 0.003 0.000 0.256 82 K C -2.477 174.067 176.600 -0.093 0.000 0.974 82 K CA -1.190 55.057 56.287 -0.067 0.000 0.855 82 K CB 2.597 34.904 32.500 -0.322 0.000 1.292 82 K HN 0.040 nan 8.250 nan 0.000 0.444 83 P HA -0.278 nan 4.420 nan 0.000 0.217 83 P C 0.851 178.109 177.300 -0.071 0.000 1.162 83 P CA 1.895 64.940 63.100 -0.092 0.000 0.901 83 P CB 0.194 31.843 31.700 -0.085 0.000 0.793 84 S N -2.886 112.765 115.700 -0.083 0.000 2.603 84 S HA 0.054 4.526 4.470 0.003 0.000 0.220 84 S C 1.518 176.087 174.600 -0.052 0.000 0.967 84 S CA 0.331 58.492 58.200 -0.064 0.000 0.920 84 S CB -0.676 62.482 63.200 -0.070 0.000 0.773 84 S HN -0.058 nan 8.310 nan 0.000 0.529 85 I N -0.117 120.420 120.570 -0.055 0.000 3.570 85 I HA 0.453 4.625 4.170 0.003 0.000 0.270 85 I C 0.432 176.556 176.117 0.012 0.000 1.162 85 I CA 0.372 61.665 61.300 -0.012 0.000 1.413 85 I CB -0.220 37.785 38.000 0.010 0.000 1.437 85 I HN 0.306 nan 8.210 nan 0.000 0.457 86 L N 4.149 125.380 121.223 0.013 0.000 2.595 86 L HA 0.282 4.623 4.340 0.003 0.000 0.259 86 L C -2.097 174.773 176.870 0.001 0.000 1.033 86 L CA -0.863 53.990 54.840 0.021 0.000 0.901 86 L CB 2.203 44.294 42.059 0.053 0.000 1.151 86 L HN -0.118 nan 8.230 nan 0.000 0.453 87 P HA -0.066 nan 4.420 nan 0.000 0.230 87 P C 0.078 177.360 177.300 -0.030 0.000 1.158 87 P CA 0.728 63.805 63.100 -0.038 0.000 0.769 87 P CB 0.334 32.014 31.700 -0.035 0.000 0.807 88 M N -2.880 116.714 119.600 -0.010 0.000 2.880 88 M HA 0.778 5.260 4.480 0.003 0.000 0.269 88 M C -2.295 174.010 176.300 0.008 0.000 1.248 88 M CA -1.167 54.131 55.300 -0.003 0.000 0.821 88 M CB 2.257 34.856 32.600 -0.002 0.000 1.650 88 M HN -0.251 nan 8.290 nan 0.000 0.479 89 A N 0.606 123.432 122.820 0.010 0.000 2.547 89 A HA 0.756 5.078 4.320 0.003 0.000 0.297 89 A C -1.066 176.525 177.584 0.012 0.000 1.056 89 A CA -0.629 51.418 52.037 0.015 0.000 0.688 89 A CB 1.904 20.919 19.000 0.024 0.000 1.282 89 A HN 0.770 nan 8.150 nan 0.000 0.400 90 T N 4.201 118.762 114.554 0.013 0.000 2.743 90 T HA 0.442 4.794 4.350 0.003 0.000 0.293 90 T C 0.184 174.893 174.700 0.015 0.000 0.945 90 T CA -0.170 61.937 62.100 0.011 0.000 1.030 90 T CB 0.171 69.045 68.868 0.009 0.000 0.912 90 T HN 0.522 nan 8.240 nan 0.000 0.483 91 M N 3.787 123.397 119.600 0.016 0.000 2.233 91 M HA 0.443 4.924 4.480 0.003 0.000 0.355 91 M C -0.487 175.823 176.300 0.018 0.000 1.191 91 M CA -0.667 54.645 55.300 0.021 0.000 1.101 91 M CB 0.987 33.602 32.600 0.024 0.000 1.592 91 M HN 0.242 nan 8.290 nan 0.000 0.461 92 V N 1.116 121.041 119.914 0.019 0.000 2.638 92 V HA 0.635 4.756 4.120 0.003 0.000 0.306 92 V C 0.827 176.931 176.094 0.016 0.000 1.052 92 V CA -0.344 61.965 62.300 0.015 0.000 0.885 92 V CB 1.636 33.467 31.823 0.013 0.000 0.999 92 V HN 1.083 nan 8.190 nan 0.000 0.424 93 G N 4.402 113.210 108.800 0.013 0.000 2.203 93 G HA2 -0.245 3.716 3.960 0.003 0.000 0.263 93 G HA3 -0.245 3.716 3.960 0.003 0.000 0.263 93 G C 0.019 174.928 174.900 0.015 0.000 1.012 93 G CA 0.431 45.538 45.100 0.013 0.000 0.749 93 G HN 0.655 nan 8.290 nan 0.000 0.512 94 I N 0.878 121.458 120.570 0.017 0.000 2.287 94 I HA 0.332 4.503 4.170 0.003 0.000 0.290 94 I C 0.111 176.235 176.117 0.011 0.000 1.069 94 I CA -0.216 61.098 61.300 0.023 0.000 1.237 94 I CB 0.959 38.983 38.000 0.039 0.000 1.418 94 I HN 0.099 nan 8.210 nan 0.000 0.481 95 E N 6.685 126.891 120.200 0.010 0.000 2.176 95 E HA 0.612 4.964 4.350 0.003 0.000 0.267 95 E C -1.180 175.426 176.600 0.009 0.000 0.893 95 E CA -0.519 55.882 56.400 0.002 0.000 0.761 95 E CB 2.078 31.784 29.700 0.010 0.000 1.133 95 E HN 0.430 nan 8.360 nan 0.000 0.409 96 L N 1.837 123.058 121.223 -0.003 0.000 2.342 96 L HA 0.539 4.880 4.340 0.003 0.000 0.271 96 L C -0.182 176.730 176.870 0.070 0.000 1.008 96 L CA -0.905 53.945 54.840 0.017 0.000 0.818 96 L CB 2.132 44.189 42.059 -0.003 0.000 1.296 96 L HN 0.394 nan 8.230 nan 0.000 0.427 97 T N 2.934 117.531 114.554 0.072 0.000 2.749 97 T HA 0.345 4.697 4.350 0.003 0.000 0.287 97 T C -2.352 172.401 174.700 0.087 0.000 0.970 97 T CA -1.072 61.082 62.100 0.091 0.000 0.980 97 T CB 1.033 69.926 68.868 0.043 0.000 0.924 97 T HN 0.362 nan 8.240 nan 0.000 0.456 98 P HA 0.237 nan 4.420 nan 0.000 0.270 98 P C -2.695 174.541 177.300 -0.106 0.000 1.223 98 P CA -1.178 61.893 63.100 -0.048 0.000 0.785 98 P CB -0.313 31.128 31.700 -0.433 0.000 0.923 99 P HA 0.297 nan 4.420 nan 0.000 0.286 99 P C -1.055 176.208 177.300 -0.062 0.000 1.261 99 P CA -0.439 62.582 63.100 -0.132 0.000 0.821 99 P CB 0.864 32.478 31.700 -0.142 0.000 1.013 100 V N -0.481 119.417 119.914 -0.028 0.000 2.808 100 V HA 0.568 4.689 4.120 0.003 0.000 0.308 100 V C -0.324 175.634 176.094 -0.227 0.000 1.099 100 V CA -0.549 61.663 62.300 -0.147 0.000 0.920 100 V CB 1.754 33.443 31.823 -0.224 0.000 1.014 100 V HN 0.497 nan 8.190 nan 0.000 0.425 101 T N 4.089 118.476 114.554 -0.278 0.000 2.797 101 T HA 0.735 5.086 4.350 0.003 0.000 0.279 101 T C -0.804 173.727 174.700 -0.282 0.000 0.991 101 T CA -0.034 61.960 62.100 -0.177 0.000 0.979 101 T CB 0.931 69.763 68.868 -0.061 0.000 0.943 101 T HN 0.428 nan 8.240 nan 0.000 0.444 102 F N 2.259 122.339 119.950 0.218 0.000 2.427 102 F HA 0.597 5.125 4.527 0.002 0.000 0.346 102 F C 0.686 176.583 175.800 0.162 0.000 1.120 102 F CA -1.020 57.097 58.000 0.196 0.000 1.033 102 F CB 1.417 40.573 39.000 0.260 0.000 1.126 102 F HN 0.238 nan 8.300 nan 0.000 0.462 103 R N 3.185 123.846 120.500 0.268 0.000 2.599 103 R HA 0.569 4.911 4.340 0.003 0.000 0.295 103 R C -1.606 174.785 176.300 0.152 0.000 0.963 103 R CA -1.058 55.149 56.100 0.178 0.000 0.883 103 R CB 1.410 31.775 30.300 0.109 0.000 1.171 103 R HN 0.661 nan 8.270 nan 0.000 0.450 104 L N 5.219 126.516 121.223 0.122 0.000 2.356 104 L HA 0.188 4.530 4.340 0.003 0.000 0.282 104 L C 1.161 178.068 176.870 0.061 0.000 1.132 104 L CA 0.562 55.457 54.840 0.092 0.000 0.923 104 L CB 0.355 42.459 42.059 0.075 0.000 1.278 104 L HN 0.777 nan 8.230 nan 0.000 0.436 105 K N 3.032 123.468 120.400 0.061 0.000 2.147 105 K HA 0.040 4.362 4.320 0.003 0.000 0.205 105 K C 0.288 176.898 176.600 0.016 0.000 1.049 105 K CA 1.149 57.460 56.287 0.039 0.000 0.936 105 K CB 0.218 32.742 32.500 0.041 0.000 0.722 105 K HN 0.698 nan 8.250 nan 0.000 0.446 106 A N -0.792 122.032 122.820 0.006 0.000 2.594 106 A HA 0.588 4.909 4.320 0.003 0.000 0.295 106 A C -0.760 176.733 177.584 -0.151 0.000 1.071 106 A CA -0.157 51.855 52.037 -0.042 0.000 0.685 106 A CB 1.611 20.605 19.000 -0.010 0.000 1.285 106 A HN 0.332 nan 8.150 nan 0.000 0.405 107 G N -0.288 108.341 108.800 -0.285 0.000 2.697 107 G HA2 0.327 4.288 3.960 0.003 0.000 0.686 107 G HA3 0.327 4.288 3.960 0.003 0.000 0.686 107 G C 0.604 175.261 174.900 -0.405 0.000 1.179 107 G CA 0.381 45.031 45.100 -0.749 0.000 0.765 107 G HN 2.204 nan 8.290 nan 0.000 0.649 108 S N 0.774 116.300 115.700 -0.290 0.000 2.414 108 S HA 0.450 4.921 4.470 0.003 0.000 0.227 108 S C 2.120 176.770 174.600 0.084 0.000 1.022 108 S CA 1.472 59.654 58.200 -0.030 0.000 0.958 108 S CB -0.253 62.955 63.200 0.013 0.000 0.797 108 S HN 2.926 nan 8.310 nan 0.000 0.493 109 G N 1.712 110.712 108.800 0.334 0.000 2.725 109 G HA2 -0.108 3.854 3.960 0.003 0.000 0.220 109 G HA3 -0.108 3.854 3.960 0.003 0.000 0.220 109 G C -3.111 171.791 174.900 0.003 0.000 1.357 109 G CA -0.509 44.674 45.100 0.138 0.000 0.866 109 G HN 0.498 nan 8.290 nan 0.000 0.548 110 P HA 0.450 nan 4.420 nan 0.000 0.271 110 P C -0.407 176.573 177.300 -0.533 0.000 1.218 110 P CA -0.102 62.794 63.100 -0.340 0.000 0.780 110 P CB 1.371 32.809 31.700 -0.437 0.000 0.901 111 L N 3.980 124.898 121.223 -0.508 0.000 2.356 111 L HA 0.478 4.820 4.340 0.003 0.000 0.277 111 L C -1.144 175.423 176.870 -0.505 0.000 0.996 111 L CA -0.884 53.694 54.840 -0.436 0.000 0.822 111 L CB 0.974 42.942 42.059 -0.151 0.000 1.256 111 L HN 0.260 nan 8.230 nan 0.000 0.413 112 Y N 4.990 125.210 120.300 -0.133 0.000 2.387 112 Y HA 0.609 5.161 4.550 0.002 0.000 0.336 112 Y C -0.044 175.734 175.900 -0.205 0.000 1.067 112 Y CA -0.777 57.209 58.100 -0.190 0.000 1.114 112 Y CB 1.680 40.032 38.460 -0.179 0.000 1.208 112 Y HN 0.344 nan 8.280 nan 0.000 0.458 113 I N 2.674 123.159 120.570 -0.142 0.000 2.466 113 I HA 0.375 4.546 4.170 0.003 0.000 0.289 113 I C -0.631 175.355 176.117 -0.219 0.000 1.026 113 I CA -0.631 60.555 61.300 -0.190 0.000 1.078 113 I CB 1.916 39.723 38.000 -0.321 0.000 1.249 113 I HN 0.642 nan 8.210 nan 0.000 0.429 114 S N 4.020 119.685 115.700 -0.057 0.000 2.578 114 S HA 0.996 5.468 4.470 0.003 0.000 0.301 114 S C -0.331 174.387 174.600 0.196 0.000 1.091 114 S CA -0.602 57.599 58.200 0.002 0.000 1.032 114 S CB 2.467 65.651 63.200 -0.027 0.000 1.064 114 S HN 0.968 nan 8.310 nan 0.000 0.508 115 G N 0.350 109.344 108.800 0.323 0.000 2.495 115 G HA2 0.509 4.471 3.960 0.003 0.000 0.294 115 G HA3 0.509 4.471 3.960 0.003 0.000 0.294 115 G C -2.282 172.740 174.900 0.203 0.000 1.397 115 G CA -0.848 44.394 45.100 0.237 0.000 0.790 115 G HN 0.719 nan 8.290 nan 0.000 0.486 116 Q N 0.037 119.882 119.800 0.074 0.000 2.341 116 Q HA 0.316 4.657 4.340 0.003 0.000 0.268 116 Q C -1.257 174.779 176.000 0.061 0.000 1.013 116 Q CA -0.902 54.953 55.803 0.087 0.000 0.798 116 Q CB 2.231 30.998 28.738 0.050 0.000 1.253 116 Q HN 0.611 nan 8.270 nan 0.000 0.457 117 H N 2.867 121.937 119.070 0.001 0.000 2.820 117 H HA 0.513 5.071 4.556 0.002 0.000 0.278 117 H C -0.971 174.382 175.328 0.042 0.000 1.142 117 H CA -0.115 55.929 56.048 -0.008 0.000 1.346 117 H CB -0.336 29.495 29.762 0.115 0.000 1.438 117 H HN 0.606 nan 8.280 nan 0.000 0.473 118 V N 0.000 119.967 119.914 0.088 0.000 2.409 118 V HA 0.000 4.122 4.120 0.003 0.000 0.244 118 V CA 0.000 62.262 62.300 -0.063 0.000 1.235 118 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556