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 2pli_1_B DATA FIRST_RESID 6 DATA SEQUENCE ADNIHAVSSE RWRIHAATEI EDINTFFGTE YSSEEADTIG GLVIQELGHL DATA SEQUENCE PVRGEKVLIG GLQFTVARAD NRRLHTLXAT RV 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.547 177.584 -0.062 0.000 1.274 6 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 6 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 7 D N 0.369 120.731 120.400 -0.064 0.000 2.277 7 D HA 0.313 4.957 4.640 0.006 0.000 0.249 7 D C 0.772 176.856 176.300 -0.359 0.000 1.134 7 D CA -0.077 53.810 54.000 -0.189 0.000 0.863 7 D CB 1.039 41.718 40.800 -0.202 0.000 1.143 7 D HN 0.394 nan 8.370 nan 0.000 0.458 8 N N 0.983 119.538 118.700 -0.242 0.000 2.376 8 N HA 0.082 4.826 4.740 0.006 0.000 0.177 8 N C 0.106 175.551 175.510 -0.109 0.000 1.024 8 N CA 0.437 53.403 53.050 -0.140 0.000 0.893 8 N CB 0.487 38.914 38.487 -0.100 0.000 0.980 8 N HN 0.357 nan 8.380 nan 0.000 0.439 9 I N 1.522 121.938 120.570 -0.258 0.000 2.405 9 I HA 0.162 4.336 4.170 0.006 0.000 0.280 9 I C -0.781 175.228 176.117 -0.180 0.000 1.027 9 I CA -0.569 60.557 61.300 -0.290 0.000 1.161 9 I CB 0.905 38.450 38.000 -0.759 0.000 1.300 9 I HN 0.118 nan 8.210 nan 0.000 0.463 10 H N 5.305 124.439 119.070 0.107 0.000 2.552 10 H HA 0.441 5.001 4.556 0.006 0.000 0.311 10 H C 0.013 175.478 175.328 0.229 0.000 1.071 10 H CA -0.531 55.607 56.048 0.149 0.000 1.307 10 H CB 1.783 31.613 29.762 0.113 0.000 1.416 10 H HN 0.644 nan 8.280 nan 0.000 0.464 11 A N 3.703 126.745 122.820 0.371 0.000 2.347 11 A HA 0.226 4.549 4.320 0.006 0.000 0.287 11 A C 1.497 179.118 177.584 0.062 0.000 1.199 11 A CA -0.451 51.716 52.037 0.217 0.000 0.851 11 A CB -0.038 19.108 19.000 0.243 0.000 1.118 11 A HN 0.651 nan 8.150 nan 0.000 0.525 12 V N 1.316 121.204 119.914 -0.044 0.000 2.725 12 V HA 0.169 4.292 4.120 0.006 0.000 0.247 12 V C 0.835 176.874 176.094 -0.093 0.000 1.058 12 V CA 1.508 63.775 62.300 -0.055 0.000 1.080 12 V CB -1.282 30.508 31.823 -0.055 0.000 0.713 12 V HN 1.148 nan 8.190 nan 0.000 0.465 13 S N -0.703 114.891 115.700 -0.176 0.000 2.705 13 S HA 0.432 4.906 4.470 0.006 0.000 0.280 13 S C 0.864 175.320 174.600 -0.240 0.000 1.174 13 S CA 0.193 58.295 58.200 -0.162 0.000 0.823 13 S CB 1.087 64.198 63.200 -0.148 0.000 1.162 13 S HN 0.782 nan 8.310 nan 0.000 0.487 14 S N 0.109 115.710 115.700 -0.164 0.000 2.399 14 S HA -0.015 4.458 4.470 0.006 0.000 0.231 14 S C 0.602 175.049 174.600 -0.254 0.000 1.022 14 S CA 1.021 59.148 58.200 -0.121 0.000 0.983 14 S CB -0.535 62.643 63.200 -0.037 0.000 0.803 14 S HN 0.689 nan 8.310 nan 0.000 0.480 15 E N 0.751 120.715 120.200 -0.393 0.000 2.736 15 E HA 0.384 4.738 4.350 0.006 0.000 0.208 15 E C -0.283 175.762 176.600 -0.925 0.000 0.996 15 E CA -0.076 55.997 56.400 -0.545 0.000 1.104 15 E CB 0.620 30.230 29.700 -0.149 0.000 1.111 15 E HN 0.530 nan 8.360 nan 0.000 0.455 16 R N 0.336 120.108 120.500 -1.213 0.000 2.548 16 R HA 0.355 4.698 4.340 0.006 0.000 0.280 16 R C -1.646 174.187 176.300 -0.779 0.000 1.061 16 R CA -0.429 55.184 56.100 -0.811 0.000 0.915 16 R CB 1.427 31.523 30.300 -0.339 0.000 1.210 16 R HN -0.094 nan 8.270 nan 0.000 0.442 17 W N 3.677 125.054 121.300 0.129 0.000 2.915 17 W HA 0.448 5.114 4.660 0.010 0.000 0.337 17 W C -0.460 176.129 176.519 0.117 0.000 1.102 17 W CA -0.938 56.500 57.345 0.155 0.000 1.224 17 W CB 1.952 31.561 29.460 0.248 0.000 1.416 17 W HN 0.395 nan 8.180 nan 0.000 0.503 18 R N 2.704 123.395 120.500 0.317 0.000 2.295 18 R HA 0.637 4.980 4.340 0.006 0.000 0.324 18 R C -0.974 175.471 176.300 0.240 0.000 0.968 18 R CA -0.199 56.034 56.100 0.223 0.000 0.837 18 R CB 0.624 31.009 30.300 0.142 0.000 1.133 18 R HN 0.534 nan 8.270 nan 0.000 0.450 19 I N 3.775 124.447 120.570 0.169 0.000 2.465 19 I HA 0.251 4.424 4.170 0.006 0.000 0.291 19 I C -0.022 176.123 176.117 0.047 0.000 1.014 19 I CA -1.047 60.334 61.300 0.135 0.000 1.093 19 I CB 1.811 39.933 38.000 0.204 0.000 1.267 19 I HN 0.525 nan 8.210 nan 0.000 0.431 20 H N 4.639 123.753 119.070 0.074 0.000 2.929 20 H HA 0.070 4.629 4.556 0.005 0.000 0.317 20 H C 0.905 176.251 175.328 0.031 0.000 1.031 20 H CA 0.236 56.322 56.048 0.063 0.000 1.466 20 H CB 1.461 31.243 29.762 0.033 0.000 1.482 20 H HN 0.840 nan 8.280 nan 0.000 0.561 21 A N 3.954 126.834 122.820 0.100 0.000 2.024 21 A HA -0.141 4.182 4.320 0.006 0.000 0.220 21 A C 2.268 179.859 177.584 0.012 0.000 1.164 21 A CA 1.505 53.556 52.037 0.022 0.000 0.643 21 A CB -0.335 18.651 19.000 -0.022 0.000 0.806 21 A HN 0.766 nan 8.150 nan 0.000 0.451 22 A N -0.781 122.070 122.820 0.052 0.000 2.206 22 A HA 0.218 4.541 4.320 0.006 0.000 0.211 22 A C 1.143 178.732 177.584 0.007 0.000 1.158 22 A CA 0.792 52.838 52.037 0.015 0.000 0.761 22 A CB -0.842 18.167 19.000 0.015 0.000 0.801 22 A HN 0.327 nan 8.150 nan 0.000 0.473 23 T N 2.289 116.858 114.554 0.026 0.000 2.908 23 T HA 0.147 4.500 4.350 0.006 0.000 0.301 23 T C 0.070 174.771 174.700 0.001 0.000 1.019 23 T CA 0.257 62.364 62.100 0.012 0.000 1.152 23 T CB 0.259 69.143 68.868 0.026 0.000 0.966 23 T HN 0.529 nan 8.240 nan 0.000 0.540 24 E N 2.134 122.335 120.200 0.001 0.000 2.373 24 E HA 0.110 4.463 4.350 0.006 0.000 0.267 24 E C 1.128 177.744 176.600 0.028 0.000 1.032 24 E CA -0.327 56.077 56.400 0.006 0.000 0.889 24 E CB 0.702 30.405 29.700 0.004 0.000 0.984 24 E HN 0.560 nan 8.360 nan 0.000 0.425 25 I N 2.232 122.819 120.570 0.029 0.000 2.264 25 I HA -0.313 3.860 4.170 0.006 0.000 0.248 25 I C 1.658 177.835 176.117 0.101 0.000 1.111 25 I CA 1.330 62.672 61.300 0.070 0.000 1.382 25 I CB -0.223 37.811 38.000 0.057 0.000 1.060 25 I HN 0.551 nan 8.210 nan 0.000 0.418 26 E N 0.756 120.994 120.200 0.064 0.000 2.153 26 E HA -0.208 4.145 4.350 0.006 0.000 0.194 26 E C 1.707 178.345 176.600 0.063 0.000 0.988 26 E CA 1.162 57.596 56.400 0.057 0.000 0.811 26 E CB -0.190 29.530 29.700 0.034 0.000 0.746 26 E HN 0.447 nan 8.360 nan 0.000 0.466 27 D N 0.212 120.647 120.400 0.059 0.000 2.183 27 D HA -0.090 4.554 4.640 0.006 0.000 0.203 27 D C 1.853 178.213 176.300 0.101 0.000 0.969 27 D CA 0.593 54.628 54.000 0.058 0.000 0.842 27 D CB 0.009 40.825 40.800 0.026 0.000 0.957 27 D HN 0.129 nan 8.370 nan 0.000 0.484 28 I N 1.745 122.404 120.570 0.148 0.000 2.163 28 I HA -0.241 3.932 4.170 0.006 0.000 0.243 28 I C 1.925 178.237 176.117 0.326 0.000 1.085 28 I CA 1.066 62.543 61.300 0.295 0.000 1.347 28 I CB -0.964 37.253 38.000 0.362 0.000 1.044 28 I HN -0.007 nan 8.210 nan 0.000 0.408 29 N N 0.736 119.556 118.700 0.200 0.000 2.069 29 N HA -0.149 4.595 4.740 0.006 0.000 0.191 29 N C 1.841 177.393 175.510 0.071 0.000 1.031 29 N CA 1.911 55.017 53.050 0.093 0.000 0.852 29 N CB -0.767 37.741 38.487 0.036 0.000 1.018 29 N HN 0.341 nan 8.380 nan 0.000 0.423 30 T N 0.751 115.344 114.554 0.065 0.000 2.684 30 T HA -0.128 4.225 4.350 0.006 0.000 0.267 30 T C 1.704 176.401 174.700 -0.005 0.000 1.036 30 T CA 0.914 63.029 62.100 0.024 0.000 1.148 30 T CB -0.484 68.400 68.868 0.026 0.000 0.863 30 T HN 0.224 nan 8.240 nan 0.000 0.436 31 F N 0.393 120.242 119.950 -0.168 0.000 2.146 31 F HA 0.028 4.557 4.527 0.003 0.000 0.298 31 F C 1.432 176.920 175.800 -0.520 0.000 1.096 31 F CA 1.243 59.005 58.000 -0.396 0.000 1.275 31 F CB -0.062 38.586 39.000 -0.587 0.000 1.008 31 F HN 0.099 nan 8.300 nan 0.000 0.480 32 F N -0.351 119.619 119.950 0.034 0.000 2.731 32 F HA 0.336 4.865 4.527 0.003 0.000 0.298 32 F C 1.846 177.574 175.800 -0.120 0.000 1.106 32 F CA 0.566 58.512 58.000 -0.090 0.000 1.329 32 F CB 0.019 38.992 39.000 -0.046 0.000 1.100 32 F HN 0.037 nan 8.300 nan 0.000 0.592 33 G N 1.065 109.893 108.800 0.046 0.000 2.143 33 G HA2 -0.288 3.676 3.960 0.006 0.000 0.249 33 G HA3 -0.288 3.676 3.960 0.006 0.000 0.249 33 G C 0.402 175.269 174.900 -0.055 0.000 0.981 33 G CA 0.390 45.480 45.100 -0.015 0.000 0.665 33 G HN 0.460 nan 8.290 nan 0.000 0.528 34 T N -2.373 112.121 114.554 -0.100 0.000 2.816 34 T HA 0.636 4.989 4.350 0.006 0.000 0.282 34 T C 0.303 174.825 174.700 -0.296 0.000 0.993 34 T CA 0.090 61.992 62.100 -0.329 0.000 0.994 34 T CB 2.013 70.420 68.868 -0.768 0.000 1.025 34 T HN 0.196 nan 8.240 nan 0.000 0.529 35 E N 0.289 120.274 120.200 -0.359 0.000 4.044 35 E HA 0.209 4.563 4.350 0.006 0.000 0.216 35 E C -1.108 175.443 176.600 -0.082 0.000 1.104 35 E CA -0.419 55.886 56.400 -0.158 0.000 1.383 35 E CB 0.249 29.901 29.700 -0.080 0.000 1.195 35 E HN 0.529 nan 8.360 nan 0.000 0.442 36 Y N 1.093 121.411 120.300 0.031 0.000 2.397 36 Y HA 0.257 4.807 4.550 0.000 0.000 0.335 36 Y C 1.036 176.938 175.900 0.003 0.000 1.213 36 Y CA -0.689 57.419 58.100 0.013 0.000 1.391 36 Y CB 0.941 39.404 38.460 0.005 0.000 1.293 36 Y HN 0.049 nan 8.280 nan 0.000 0.557 37 S N 0.350 116.155 115.700 0.175 0.000 2.570 37 S HA 0.824 5.297 4.470 0.006 0.000 0.270 37 S C -0.918 173.709 174.600 0.046 0.000 1.149 37 S CA -0.723 57.529 58.200 0.086 0.000 0.837 37 S CB 2.100 65.336 63.200 0.060 0.000 1.124 37 S HN 0.714 nan 8.310 nan 0.000 0.465 38 S N -0.137 115.575 115.700 0.020 0.000 2.542 38 S HA 0.462 4.935 4.470 0.006 0.000 0.276 38 S C -0.770 173.829 174.600 -0.003 0.000 1.148 38 S CA -0.522 57.677 58.200 -0.001 0.000 0.886 38 S CB 1.668 64.853 63.200 -0.025 0.000 1.109 38 S HN 0.695 nan 8.310 nan 0.000 0.458 39 E N 1.645 121.842 120.200 -0.005 0.000 2.474 39 E HA 0.181 4.534 4.350 0.006 0.000 0.195 39 E C 0.482 177.075 176.600 -0.011 0.000 1.039 39 E CA 0.239 56.636 56.400 -0.006 0.000 0.881 39 E CB 0.386 30.084 29.700 -0.003 0.000 0.970 39 E HN 0.637 nan 8.360 nan 0.000 0.486 40 E N -0.192 119.997 120.200 -0.018 0.000 2.490 40 E HA 0.247 4.601 4.350 0.006 0.000 0.209 40 E C 0.231 176.812 176.600 -0.031 0.000 0.971 40 E CA -0.036 56.350 56.400 -0.023 0.000 0.988 40 E CB 1.362 31.047 29.700 -0.024 0.000 1.029 40 E HN 0.015 nan 8.360 nan 0.000 0.496 41 A N 0.754 123.553 122.820 -0.035 0.000 2.475 41 A HA 0.461 4.784 4.320 0.006 0.000 0.301 41 A C -0.677 176.886 177.584 -0.036 0.000 1.059 41 A CA -0.497 51.513 52.037 -0.045 0.000 0.710 41 A CB 1.609 20.568 19.000 -0.069 0.000 1.288 41 A HN -0.079 nan 8.150 nan 0.000 0.408 42 D N 0.232 120.611 120.400 -0.034 0.000 2.500 42 D HA 0.181 4.825 4.640 0.006 0.000 0.217 42 D C 0.557 176.840 176.300 -0.028 0.000 1.159 42 D CA 1.140 55.127 54.000 -0.023 0.000 0.828 42 D CB 0.586 41.377 40.800 -0.014 0.000 1.039 42 D HN 0.704 nan 8.370 nan 0.000 0.512 43 T N -2.479 112.046 114.554 -0.048 0.000 2.942 43 T HA 0.278 4.631 4.350 0.006 0.000 0.289 43 T C 1.124 175.764 174.700 -0.101 0.000 1.044 43 T CA -0.780 61.287 62.100 -0.056 0.000 1.023 43 T CB 1.520 70.358 68.868 -0.051 0.000 1.123 43 T HN -0.138 nan 8.240 nan 0.000 0.512 44 I N 1.863 122.365 120.570 -0.114 0.000 2.315 44 I HA 0.136 4.310 4.170 0.006 0.000 0.248 44 I C 2.381 178.341 176.117 -0.262 0.000 1.117 44 I CA 1.948 63.110 61.300 -0.230 0.000 1.404 44 I CB -1.003 36.862 38.000 -0.224 0.000 1.071 44 I HN 0.940 nan 8.210 nan 0.000 0.419 45 G N -0.084 108.616 108.800 -0.166 0.000 2.446 45 G HA2 -0.251 3.712 3.960 0.006 0.000 0.217 45 G HA3 -0.251 3.712 3.960 0.006 0.000 0.217 45 G C 1.741 176.548 174.900 -0.155 0.000 1.168 45 G CA 0.704 45.714 45.100 -0.150 0.000 0.771 45 G HN 0.560 nan 8.290 nan 0.000 0.551 46 G N 0.704 109.425 108.800 -0.130 0.000 2.440 46 G HA2 -0.186 3.778 3.960 0.006 0.000 0.218 46 G HA3 -0.186 3.778 3.960 0.006 0.000 0.218 46 G C 1.744 176.559 174.900 -0.141 0.000 1.154 46 G CA 1.124 46.154 45.100 -0.117 0.000 0.767 46 G HN 0.405 nan 8.290 nan 0.000 0.552 47 L N 0.726 121.838 121.223 -0.186 0.000 2.056 47 L HA 0.030 4.373 4.340 0.006 0.000 0.207 47 L C 2.955 179.677 176.870 -0.246 0.000 1.078 47 L CA 1.306 56.012 54.840 -0.225 0.000 0.749 47 L CB -0.561 41.307 42.059 -0.318 0.000 0.901 47 L HN 0.092 nan 8.230 nan 0.000 0.433 48 V N -0.234 119.508 119.914 -0.287 0.000 2.343 48 V HA -0.307 3.816 4.120 0.006 0.000 0.247 48 V C 2.504 178.485 176.094 -0.189 0.000 1.051 48 V CA 2.115 64.264 62.300 -0.251 0.000 1.036 48 V CB -0.454 31.216 31.823 -0.254 0.000 0.654 48 V HN 0.412 nan 8.190 nan 0.000 0.451 49 I N -0.270 120.195 120.570 -0.175 0.000 2.226 49 I HA -0.319 3.854 4.170 0.006 0.000 0.245 49 I C 2.650 178.694 176.117 -0.122 0.000 1.100 49 I CA 1.905 63.109 61.300 -0.160 0.000 1.374 49 I CB -0.389 37.534 38.000 -0.130 0.000 1.057 49 I HN 0.396 nan 8.210 nan 0.000 0.413 50 Q N 0.923 120.658 119.800 -0.108 0.000 2.061 50 Q HA -0.248 4.095 4.340 0.006 0.000 0.204 50 Q C 2.104 178.065 176.000 -0.066 0.000 0.984 50 Q CA 1.640 57.397 55.803 -0.076 0.000 0.846 50 Q CB 0.050 28.741 28.738 -0.079 0.000 0.902 50 Q HN 0.427 nan 8.270 nan 0.000 0.421 51 E N 0.318 120.464 120.200 -0.090 0.000 2.072 51 E HA -0.145 4.208 4.350 0.006 0.000 0.191 51 E C 2.091 178.669 176.600 -0.037 0.000 0.985 51 E CA 0.923 57.284 56.400 -0.066 0.000 0.801 51 E CB -0.073 29.574 29.700 -0.088 0.000 0.750 51 E HN 0.463 nan 8.360 nan 0.000 0.452 52 L N -0.511 120.672 121.223 -0.067 0.000 2.418 52 L HA 0.060 4.404 4.340 0.006 0.000 0.218 52 L C 1.495 178.422 176.870 0.095 0.000 1.125 52 L CA 0.582 55.399 54.840 -0.038 0.000 0.835 52 L CB -0.173 41.751 42.059 -0.225 0.000 0.953 52 L HN 0.263 nan 8.230 nan 0.000 0.454 53 G N 0.396 109.221 108.800 0.042 0.000 2.148 53 G HA2 -0.267 3.696 3.960 0.006 0.000 0.254 53 G HA3 -0.267 3.696 3.960 0.006 0.000 0.254 53 G C 0.172 175.182 174.900 0.184 0.000 0.981 53 G CA 0.503 45.665 45.100 0.102 0.000 0.670 53 G HN 0.633 nan 8.290 nan 0.000 0.528 54 H N -3.315 115.740 119.070 -0.024 0.000 2.969 54 H HA 0.440 4.999 4.556 0.006 0.000 0.304 54 H C -1.122 174.192 175.328 -0.025 0.000 1.400 54 H CA -1.000 55.035 56.048 -0.021 0.000 1.182 54 H CB 0.585 30.338 29.762 -0.015 0.000 1.865 54 H HN 0.626 nan 8.280 nan 0.000 0.512 55 L N 3.950 125.149 121.223 -0.039 0.000 2.456 55 L HA 0.306 4.649 4.340 0.006 0.000 0.277 55 L C -2.234 174.573 176.870 -0.105 0.000 1.124 55 L CA -0.875 53.909 54.840 -0.094 0.000 0.880 55 L CB 0.117 42.167 42.059 -0.015 0.000 1.192 55 L HN 0.470 nan 8.230 nan 0.000 0.463 56 P HA 0.364 nan 4.420 nan 0.000 0.281 56 P C -1.023 176.273 177.300 -0.007 0.000 1.281 56 P CA -0.501 62.510 63.100 -0.149 0.000 0.811 56 P CB 1.444 33.015 31.700 -0.216 0.000 1.154 57 V N -2.567 117.371 119.914 0.040 0.000 2.975 57 V HA 0.563 4.687 4.120 0.006 0.000 0.318 57 V C 0.568 176.682 176.094 0.032 0.000 1.077 57 V CA -1.457 60.869 62.300 0.042 0.000 1.000 57 V CB 0.977 32.833 31.823 0.055 0.000 1.066 57 V HN 0.604 nan 8.190 nan 0.000 0.452 58 R N 1.043 121.562 120.500 0.031 0.000 2.523 58 R HA 0.363 4.706 4.340 0.006 0.000 0.281 58 R C 1.215 177.532 176.300 0.028 0.000 0.969 58 R CA 1.487 57.603 56.100 0.028 0.000 1.093 58 R CB -0.218 30.097 30.300 0.025 0.000 0.917 58 R HN 1.985 nan 8.270 nan 0.000 0.408 59 G N 2.475 111.291 108.800 0.027 0.000 2.234 59 G HA2 -0.259 3.704 3.960 0.006 0.000 0.235 59 G HA3 -0.259 3.704 3.960 0.006 0.000 0.235 59 G C -0.209 174.710 174.900 0.031 0.000 0.997 59 G CA 0.173 45.290 45.100 0.027 0.000 0.623 59 G HN 0.662 nan 8.290 nan 0.000 0.514 60 E N 0.962 121.182 120.200 0.033 0.000 2.383 60 E HA 0.494 4.847 4.350 0.006 0.000 0.264 60 E C 0.058 176.679 176.600 0.034 0.000 1.050 60 E CA 0.298 56.719 56.400 0.035 0.000 0.896 60 E CB 0.638 30.357 29.700 0.032 0.000 0.982 60 E HN 0.356 nan 8.360 nan 0.000 0.424 61 K N 0.979 121.402 120.400 0.038 0.000 2.375 61 K HA 0.575 4.898 4.320 0.006 0.000 0.249 61 K C -1.325 175.304 176.600 0.048 0.000 0.942 61 K CA -0.808 55.508 56.287 0.048 0.000 0.806 61 K CB 2.395 34.919 32.500 0.040 0.000 1.227 61 K HN 0.144 nan 8.250 nan 0.000 0.430 62 V N 3.281 123.241 119.914 0.076 0.000 2.569 62 V HA 0.285 4.409 4.120 0.006 0.000 0.301 62 V C -1.096 175.068 176.094 0.116 0.000 1.044 62 V CA -0.910 61.433 62.300 0.072 0.000 0.874 62 V CB 1.811 33.657 31.823 0.039 0.000 1.002 62 V HN 0.566 nan 8.190 nan 0.000 0.424 63 L N 6.811 128.081 121.223 0.079 0.000 2.272 63 L HA 0.652 4.995 4.340 0.006 0.000 0.289 63 L C -0.440 176.488 176.870 0.097 0.000 1.032 63 L CA -0.094 54.794 54.840 0.081 0.000 0.810 63 L CB 1.375 43.463 42.059 0.049 0.000 1.205 63 L HN 0.591 nan 8.230 nan 0.000 0.422 64 I N 0.439 121.102 120.570 0.153 0.000 2.692 64 I HA 0.664 4.837 4.170 0.006 0.000 0.293 64 I C 0.454 176.772 176.117 0.336 0.000 1.200 64 I CA -0.356 61.056 61.300 0.188 0.000 1.036 64 I CB 1.327 39.379 38.000 0.085 0.000 1.258 64 I HN 0.673 nan 8.210 nan 0.000 0.421 65 G N 4.348 113.317 108.800 0.282 0.000 2.582 65 G HA2 -0.252 3.712 3.960 0.006 0.000 0.288 65 G HA3 -0.252 3.712 3.960 0.006 0.000 0.288 65 G C 0.606 175.565 174.900 0.098 0.000 1.247 65 G CA 0.455 45.659 45.100 0.175 0.000 0.972 65 G HN 1.636 nan 8.290 nan 0.000 0.557 66 G N -0.441 108.386 108.800 0.045 0.000 3.371 66 G HA2 0.517 4.480 3.960 0.006 0.000 0.248 66 G HA3 0.517 4.480 3.960 0.006 0.000 0.248 66 G C 0.354 175.240 174.900 -0.024 0.000 1.161 66 G CA 0.248 45.356 45.100 0.014 0.000 0.796 66 G HN 0.590 nan 8.290 nan 0.000 0.539 67 L N 0.006 121.208 121.223 -0.036 0.000 2.342 67 L HA 0.497 4.841 4.340 0.006 0.000 0.271 67 L C -0.280 176.460 176.870 -0.216 0.000 1.008 67 L CA -0.908 53.795 54.840 -0.228 0.000 0.818 67 L CB 2.495 44.256 42.059 -0.497 0.000 1.296 67 L HN 0.084 nan 8.230 nan 0.000 0.427 68 Q N 2.374 122.002 119.800 -0.286 0.000 2.333 68 Q HA 0.460 4.803 4.340 0.006 0.000 0.265 68 Q C -1.792 174.026 176.000 -0.303 0.000 0.989 68 Q CA -0.487 55.216 55.803 -0.166 0.000 0.842 68 Q CB 1.151 29.849 28.738 -0.067 0.000 1.262 68 Q HN 0.421 nan 8.270 nan 0.000 0.451 69 F N 2.121 122.056 119.950 -0.026 0.000 2.415 69 F HA 0.388 4.918 4.527 0.005 0.000 0.348 69 F C 0.170 175.961 175.800 -0.014 0.000 1.119 69 F CA -0.450 57.535 58.000 -0.025 0.000 1.069 69 F CB 2.085 41.046 39.000 -0.065 0.000 1.124 69 F HN 0.361 nan 8.300 nan 0.000 0.472 70 T N 3.143 117.782 114.554 0.140 0.000 2.823 70 T HA 0.389 4.743 4.350 0.006 0.000 0.279 70 T C -0.376 174.377 174.700 0.087 0.000 0.998 70 T CA -0.651 61.501 62.100 0.086 0.000 0.994 70 T CB 1.653 70.551 68.868 0.050 0.000 0.960 70 T HN 0.191 nan 8.240 nan 0.000 0.448 71 V N 3.388 123.337 119.914 0.058 0.000 2.446 71 V HA 0.289 4.413 4.120 0.006 0.000 0.276 71 V C 1.178 177.296 176.094 0.040 0.000 1.030 71 V CA 0.130 62.455 62.300 0.042 0.000 1.033 71 V CB 0.315 32.149 31.823 0.018 0.000 0.993 71 V HN 1.153 nan 8.190 nan 0.000 0.477 72 A N 5.524 128.370 122.820 0.044 0.000 1.956 72 A HA 0.254 4.578 4.320 0.006 0.000 0.212 72 A C 1.228 178.829 177.584 0.028 0.000 1.188 72 A CA 0.410 52.467 52.037 0.032 0.000 0.675 72 A CB 0.207 19.225 19.000 0.030 0.000 0.845 72 A HN 0.669 nan 8.150 nan 0.000 0.455 73 R N -1.115 119.411 120.500 0.045 0.000 2.522 73 R HA 0.591 4.934 4.340 0.006 0.000 0.283 73 R C -1.785 174.584 176.300 0.114 0.000 1.074 73 R CA 0.180 56.316 56.100 0.060 0.000 0.925 73 R CB 1.717 32.039 30.300 0.036 0.000 1.205 73 R HN 0.452 nan 8.270 nan 0.000 0.436 74 A N 3.447 126.330 122.820 0.106 0.000 2.540 74 A HA 0.451 4.774 4.320 0.006 0.000 0.297 74 A C -1.592 176.053 177.584 0.102 0.000 1.056 74 A CA -0.860 51.250 52.037 0.121 0.000 0.700 74 A CB 1.435 20.461 19.000 0.043 0.000 1.280 74 A HN 0.839 nan 8.150 nan 0.000 0.398 75 D N 0.482 120.954 120.400 0.121 0.000 2.577 75 D HA 0.366 5.010 4.640 0.006 0.000 0.248 75 D C 0.343 176.674 176.300 0.052 0.000 1.181 75 D CA -0.422 53.627 54.000 0.083 0.000 1.083 75 D CB 0.337 41.198 40.800 0.101 0.000 1.198 75 D HN 0.162 nan 8.370 nan 0.000 0.626 76 N N -1.338 117.388 118.700 0.044 0.000 2.412 76 N HA 0.126 4.869 4.740 0.006 0.000 0.184 76 N C 0.890 176.412 175.510 0.020 0.000 1.101 76 N CA 0.276 53.344 53.050 0.030 0.000 0.881 76 N CB 0.286 38.789 38.487 0.027 0.000 0.969 76 N HN 0.299 nan 8.380 nan 0.000 0.459 77 R N -0.688 119.824 120.500 0.020 0.000 2.310 77 R HA 0.307 4.650 4.340 0.006 0.000 0.199 77 R C 0.118 176.394 176.300 -0.039 0.000 0.891 77 R CA 0.156 56.256 56.100 0.000 0.000 1.060 77 R CB 1.022 31.330 30.300 0.014 0.000 1.188 77 R HN -0.058 nan 8.270 nan 0.000 0.607 78 R N 0.754 121.214 120.500 -0.067 0.000 2.740 78 R HA 0.303 4.646 4.340 0.006 0.000 0.273 78 R C -1.651 174.519 176.300 -0.217 0.000 0.998 78 R CA -1.034 54.944 56.100 -0.204 0.000 0.900 78 R CB 2.176 32.220 30.300 -0.427 0.000 1.223 78 R HN -0.129 nan 8.270 nan 0.000 0.466 79 L N 2.597 123.690 121.223 -0.217 0.000 2.264 79 L HA 0.319 4.662 4.340 0.006 0.000 0.289 79 L C 0.385 177.134 176.870 -0.202 0.000 1.044 79 L CA 0.332 55.089 54.840 -0.139 0.000 0.807 79 L CB 0.489 42.485 42.059 -0.104 0.000 1.192 79 L HN 0.624 nan 8.230 nan 0.000 0.425 80 H N 2.558 121.626 119.070 -0.004 0.000 2.422 80 H HA 0.326 4.886 4.556 0.006 0.000 0.303 80 H C -0.271 175.049 175.328 -0.013 0.000 1.033 80 H CA 0.638 56.691 56.048 0.008 0.000 1.335 80 H CB 0.804 30.571 29.762 0.009 0.000 1.458 80 H HN 0.583 nan 8.280 nan 0.000 0.556 81 T N 1.588 116.204 114.554 0.102 0.000 2.993 81 T HA 0.492 4.845 4.350 0.006 0.000 0.312 81 T C -0.253 174.475 174.700 0.048 0.000 1.115 81 T CA -0.588 61.529 62.100 0.028 0.000 1.027 81 T CB 2.402 71.265 68.868 -0.009 0.000 1.116 81 T HN -0.046 nan 8.240 nan 0.000 0.464 85 T N -0.588 113.986 114.554 0.033 0.000 2.883 85 T HA 0.786 5.139 4.350 0.006 0.000 0.296 85 T C -0.370 174.375 174.700 0.075 0.000 1.117 85 T CA -0.890 61.287 62.100 0.128 0.000 1.006 85 T CB 1.459 70.338 68.868 0.017 0.000 1.191 85 T HN 0.755 nan 8.240 nan 0.000 0.508 86 R N 0.981 121.578 120.500 0.162 0.000 2.390 86 R HA 0.559 4.902 4.340 0.006 0.000 0.291 86 R C 0.813 177.132 176.300 0.031 0.000 1.070 86 R CA -0.695 55.452 56.100 0.078 0.000 1.014 86 R CB 1.154 31.543 30.300 0.148 0.000 1.007 86 R HN 0.694 nan 8.270 nan 0.000 0.466 87 V N 0.000 119.918 119.914 0.006 0.000 2.409 87 V HA 0.000 4.123 4.120 0.006 0.000 0.244 87 V CA 0.000 62.305 62.300 0.009 0.000 1.235 87 V CB 0.000 31.827 31.823 0.006 0.000 1.184 87 V HN 0.000 nan 8.190 nan 0.000 0.556