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 1c9s_1_C DATA FIRST_RESID 6 DATA SEQUENCE NSDFVVIKAL EDGVNVIGLT RGADTRFHHS EKLDKGEVLI AQFTEHTSAI DATA SEQUENCE KVRGKAYIQT RHGVIESEG 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 N HA 0.000 nan 4.740 nan 0.000 0.000 6 N C 0.000 175.568 175.510 0.097 0.000 0.000 6 N CA 0.000 53.093 53.050 0.071 0.000 0.000 6 N CB 0.000 38.519 38.487 0.053 0.000 0.000 7 S N 0.375 116.144 115.700 0.116 0.000 2.596 7 S HA 0.094 4.564 4.470 0.001 0.000 0.260 7 S C -0.124 174.596 174.600 0.201 0.000 1.336 7 S CA -0.201 58.089 58.200 0.151 0.000 0.993 7 S CB 0.406 63.715 63.200 0.181 0.000 0.923 7 S HN 0.219 nan 8.310 nan 0.000 0.567 8 D N 0.492 121.019 120.400 0.211 0.000 2.361 8 D HA 0.405 5.045 4.640 0.001 0.000 0.239 8 D C -0.403 176.039 176.300 0.237 0.000 1.200 8 D CA 0.440 54.541 54.000 0.169 0.000 0.915 8 D CB 0.534 41.428 40.800 0.157 0.000 1.170 8 D HN 0.382 nan 8.370 nan 0.000 0.444 9 F N -1.791 118.182 119.950 0.037 0.000 2.626 9 F HA 0.610 5.138 4.527 0.001 0.000 0.311 9 F C -1.319 174.427 175.800 -0.090 0.000 1.088 9 F CA -1.081 56.873 58.000 -0.075 0.000 0.949 9 F CB 0.761 39.727 39.000 -0.057 0.000 1.322 9 F HN -0.002 nan 8.300 nan 0.000 0.461 10 V N 2.078 121.997 119.914 0.008 0.000 2.628 10 V HA 0.661 4.782 4.120 0.001 0.000 0.306 10 V C -0.612 175.558 176.094 0.127 0.000 1.045 10 V CA -0.980 61.294 62.300 -0.043 0.000 0.905 10 V CB 1.656 33.408 31.823 -0.119 0.000 0.997 10 V HN 0.776 nan 8.190 nan 0.000 0.436 11 V N 5.168 125.142 119.914 0.100 0.000 2.398 11 V HA 0.547 4.668 4.120 0.001 0.000 0.286 11 V C -0.529 175.604 176.094 0.064 0.000 1.026 11 V CA -0.324 62.050 62.300 0.124 0.000 0.868 11 V CB 1.468 33.389 31.823 0.163 0.000 0.982 11 V HN 0.697 nan 8.190 nan 0.000 0.443 12 I N 4.834 125.436 120.570 0.054 0.000 2.439 12 I HA 0.443 4.613 4.170 0.001 0.000 0.285 12 I C -0.195 175.956 176.117 0.058 0.000 1.021 12 I CA -0.235 61.090 61.300 0.043 0.000 1.091 12 I CB 1.647 39.653 38.000 0.010 0.000 1.242 12 I HN 0.472 nan 8.210 nan 0.000 0.439 13 K N 5.568 126.024 120.400 0.093 0.000 2.316 13 K HA 0.765 5.085 4.320 0.001 0.000 0.267 13 K C -0.359 176.280 176.600 0.066 0.000 1.025 13 K CA -0.594 55.739 56.287 0.076 0.000 0.896 13 K CB 1.249 33.801 32.500 0.087 0.000 1.124 13 K HN 0.734 nan 8.250 nan 0.000 0.451 14 A N 5.322 128.162 122.820 0.034 0.000 2.491 14 A HA 0.143 4.463 4.320 0.001 0.000 0.261 14 A C 0.641 178.239 177.584 0.023 0.000 1.101 14 A CA -0.079 51.972 52.037 0.024 0.000 0.772 14 A CB -0.056 18.949 19.000 0.009 0.000 1.043 14 A HN 0.948 nan 8.150 nan 0.000 0.501 15 L N 1.584 122.825 121.223 0.030 0.000 2.607 15 L HA 0.202 4.543 4.340 0.001 0.000 0.228 15 L C 0.866 177.743 176.870 0.012 0.000 1.123 15 L CA 0.328 55.182 54.840 0.022 0.000 0.890 15 L CB -0.381 41.702 42.059 0.040 0.000 1.103 15 L HN 0.963 nan 8.230 nan 0.000 0.468 16 E N -2.167 118.038 120.200 0.009 0.000 2.445 16 E HA 0.261 4.612 4.350 0.001 0.000 0.279 16 E C -1.484 175.117 176.600 0.001 0.000 1.018 16 E CA -0.980 55.422 56.400 0.004 0.000 0.816 16 E CB 1.139 30.841 29.700 0.005 0.000 1.356 16 E HN -0.229 nan 8.360 nan 0.000 0.462 17 D N -0.066 120.333 120.400 -0.002 0.000 2.399 17 D HA 0.328 4.969 4.640 0.001 0.000 0.241 17 D C 0.988 177.284 176.300 -0.007 0.000 1.133 17 D CA 1.860 55.857 54.000 -0.004 0.000 0.890 17 D CB 1.114 41.911 40.800 -0.004 0.000 1.201 17 D HN 0.853 nan 8.370 nan 0.000 0.432 18 G N 0.598 109.392 108.800 -0.011 0.000 2.141 18 G HA2 -0.254 3.707 3.960 0.001 0.000 0.242 18 G HA3 -0.254 3.707 3.960 0.001 0.000 0.242 18 G C 0.389 175.276 174.900 -0.021 0.000 0.982 18 G CA 0.099 45.190 45.100 -0.016 0.000 0.662 18 G HN 0.502 nan 8.290 nan 0.000 0.527 19 V N 1.018 120.920 119.914 -0.019 0.000 2.788 19 V HA 0.128 4.249 4.120 0.001 0.000 0.307 19 V C 0.828 176.896 176.094 -0.043 0.000 1.069 19 V CA 0.368 62.653 62.300 -0.025 0.000 1.173 19 V CB 0.924 32.738 31.823 -0.016 0.000 0.925 19 V HN 0.448 nan 8.190 nan 0.000 0.492 20 N N 2.957 121.620 118.700 -0.061 0.000 2.417 20 N HA 0.422 5.163 4.740 0.001 0.000 0.274 20 N C -1.166 174.276 175.510 -0.114 0.000 0.987 20 N CA -0.509 52.483 53.050 -0.096 0.000 0.912 20 N CB 2.124 40.541 38.487 -0.116 0.000 1.177 20 N HN 0.393 nan 8.380 nan 0.000 0.490 21 V N 4.791 124.635 119.914 -0.117 0.000 2.311 21 V HA 0.383 4.504 4.120 0.001 0.000 0.275 21 V C 0.182 176.169 176.094 -0.177 0.000 1.022 21 V CA -0.497 61.729 62.300 -0.122 0.000 0.830 21 V CB 0.615 32.395 31.823 -0.072 0.000 1.012 21 V HN 0.535 nan 8.190 nan 0.000 0.452 22 I N 4.141 124.557 120.570 -0.257 0.000 2.336 22 I HA 0.531 4.702 4.170 0.001 0.000 0.292 22 I C 0.992 176.919 176.117 -0.316 0.000 0.991 22 I CA -0.218 60.848 61.300 -0.390 0.000 1.227 22 I CB 1.550 39.115 38.000 -0.725 0.000 1.366 22 I HN 0.646 nan 8.210 nan 0.000 0.466 23 G N 6.774 115.378 108.800 -0.326 0.000 2.338 23 G HA2 0.579 4.539 3.960 0.001 0.000 0.298 23 G HA3 0.579 4.539 3.960 0.001 0.000 0.298 23 G C -0.765 173.974 174.900 -0.267 0.000 1.140 23 G CA -0.384 44.531 45.100 -0.308 0.000 0.860 23 G HN 0.298 nan 8.290 nan 0.000 0.470 24 L N 1.737 122.991 121.223 0.050 0.000 2.322 24 L HA 0.410 4.750 4.340 0.001 0.000 0.279 24 L C 1.202 178.279 176.870 0.346 0.000 1.036 24 L CA -0.523 54.460 54.840 0.238 0.000 0.807 24 L CB 1.754 43.961 42.059 0.247 0.000 1.226 24 L HN 0.653 nan 8.230 nan 0.000 0.433 25 T N -0.016 114.765 114.554 0.377 0.000 2.901 25 T HA 0.256 4.607 4.350 0.001 0.000 0.301 25 T C 0.299 175.114 174.700 0.191 0.000 1.012 25 T CA -0.703 61.589 62.100 0.320 0.000 1.135 25 T CB 0.424 69.433 68.868 0.235 0.000 0.936 25 T HN 0.560 nan 8.240 nan 0.000 0.539 26 R N 1.789 122.377 120.500 0.146 0.000 2.491 26 R HA 0.501 4.841 4.340 0.001 0.000 0.283 26 R C 0.719 177.046 176.300 0.045 0.000 1.072 26 R CA 0.966 57.112 56.100 0.076 0.000 1.048 26 R CB -0.427 29.891 30.300 0.031 0.000 0.983 26 R HN 1.170 nan 8.270 nan 0.000 0.450 27 G N 1.429 110.249 108.800 0.034 0.000 2.315 27 G HA2 0.020 3.980 3.960 0.001 0.000 0.296 27 G HA3 0.020 3.980 3.960 0.001 0.000 0.296 27 G C 0.016 174.930 174.900 0.025 0.000 1.289 27 G CA -0.217 44.895 45.100 0.020 0.000 0.996 27 G HN 0.666 nan 8.290 nan 0.000 0.487 28 A N -0.710 122.121 122.820 0.019 0.000 1.969 28 A HA 0.318 4.638 4.320 0.001 0.000 0.218 28 A C 1.075 178.673 177.584 0.023 0.000 1.169 28 A CA 2.457 54.504 52.037 0.017 0.000 0.635 28 A CB -0.483 18.524 19.000 0.011 0.000 0.810 28 A HN 1.004 nan 8.150 nan 0.000 0.445 29 D N -0.715 119.703 120.400 0.030 0.000 2.210 29 D HA 0.456 5.096 4.640 0.001 0.000 0.249 29 D C -0.784 175.547 176.300 0.051 0.000 1.078 29 D CA 0.124 54.144 54.000 0.034 0.000 0.875 29 D CB 0.913 41.734 40.800 0.036 0.000 1.175 29 D HN 0.021 nan 8.370 nan 0.000 0.440 30 T N 4.326 118.908 114.554 0.046 0.000 2.791 30 T HA 0.593 4.944 4.350 0.001 0.000 0.288 30 T C -0.471 174.258 174.700 0.048 0.000 0.999 30 T CA -0.829 61.312 62.100 0.068 0.000 0.952 30 T CB 0.810 69.715 68.868 0.061 0.000 0.938 30 T HN 0.535 nan 8.240 nan 0.000 0.444 31 R N 1.121 121.678 120.500 0.094 0.000 2.734 31 R HA 0.638 4.978 4.340 0.001 0.000 0.271 31 R C -1.597 174.840 176.300 0.228 0.000 1.021 31 R CA -1.021 55.109 56.100 0.049 0.000 0.893 31 R CB 0.730 31.046 30.300 0.028 0.000 1.244 31 R HN 0.210 nan 8.270 nan 0.000 0.464 32 F N 2.151 122.126 119.950 0.041 0.000 2.443 32 F HA 0.226 4.753 4.527 0.001 0.000 0.353 32 F C 1.342 177.165 175.800 0.039 0.000 1.101 32 F CA -0.566 57.431 58.000 -0.006 0.000 1.226 32 F CB 0.737 39.716 39.000 -0.035 0.000 1.140 32 F HN 0.821 nan 8.300 nan 0.000 0.557 33 H N -1.133 118.085 119.070 0.246 0.000 2.885 33 H HA 0.277 4.834 4.556 0.001 0.000 0.260 33 H C -0.420 175.029 175.328 0.201 0.000 0.985 33 H CA 0.069 56.226 56.048 0.181 0.000 1.210 33 H CB 0.228 30.080 29.762 0.149 0.000 1.466 33 H HN 0.566 nan 8.280 nan 0.000 0.493 34 H N -0.235 118.708 119.070 -0.211 0.000 3.123 34 H HA 0.491 5.048 4.556 0.001 0.000 0.346 34 H C -1.695 173.532 175.328 -0.167 0.000 1.138 34 H CA -0.705 55.285 56.048 -0.097 0.000 1.273 34 H CB 2.014 31.772 29.762 -0.007 0.000 1.926 34 H HN 0.164 nan 8.280 nan 0.000 0.524 35 S N 3.570 118.806 115.700 -0.774 0.000 2.707 35 S HA 0.315 4.786 4.470 0.001 0.000 0.312 35 S C -1.024 173.199 174.600 -0.627 0.000 1.116 35 S CA -0.707 57.167 58.200 -0.544 0.000 1.078 35 S CB 0.746 63.760 63.200 -0.309 0.000 0.997 35 S HN 0.639 nan 8.310 nan 0.000 0.477 36 E N 3.572 123.566 120.200 -0.344 0.000 2.167 36 E HA 0.265 4.615 4.350 0.001 0.000 0.284 36 E C -0.470 176.078 176.600 -0.088 0.000 1.016 36 E CA -0.335 55.999 56.400 -0.110 0.000 0.817 36 E CB 0.706 30.466 29.700 0.099 0.000 1.080 36 E HN 0.534 nan 8.360 nan 0.000 0.397 37 K N 5.611 125.971 120.400 -0.067 0.000 2.276 37 K HA 0.272 4.592 4.320 0.001 0.000 0.285 37 K C -0.922 175.664 176.600 -0.023 0.000 1.062 37 K CA -0.426 55.832 56.287 -0.049 0.000 0.918 37 K CB 0.420 32.893 32.500 -0.045 0.000 1.055 37 K HN 0.588 nan 8.250 nan 0.000 0.477 38 L N 3.828 125.038 121.223 -0.022 0.000 2.329 38 L HA 0.365 4.705 4.340 0.001 0.000 0.279 38 L C -0.107 176.758 176.870 -0.009 0.000 1.014 38 L CA -0.986 53.848 54.840 -0.011 0.000 0.814 38 L CB 1.714 43.768 42.059 -0.007 0.000 1.257 38 L HN 0.643 nan 8.230 nan 0.000 0.424 39 D N 1.437 121.834 120.400 -0.006 0.000 2.385 39 D HA 0.174 4.815 4.640 0.001 0.000 0.254 39 D C -0.239 176.059 176.300 -0.003 0.000 1.053 39 D CA -0.624 53.373 54.000 -0.005 0.000 0.992 39 D CB 1.521 42.318 40.800 -0.005 0.000 1.145 39 D HN 0.288 nan 8.370 nan 0.000 0.523 40 K N -0.106 120.292 120.400 -0.003 0.000 2.511 40 K HA 0.138 4.459 4.320 0.001 0.000 0.280 40 K C 0.942 177.540 176.600 -0.004 0.000 1.008 40 K CA 1.025 57.311 56.287 -0.002 0.000 1.050 40 K CB -0.038 32.459 32.500 -0.003 0.000 0.889 40 K HN 0.612 nan 8.250 nan 0.000 0.484 41 G N 2.881 111.679 108.800 -0.004 0.000 2.268 41 G HA2 -0.281 3.679 3.960 0.001 0.000 0.240 41 G HA3 -0.281 3.679 3.960 0.001 0.000 0.240 41 G C -0.166 174.732 174.900 -0.005 0.000 1.010 41 G CA 0.215 45.310 45.100 -0.008 0.000 0.618 41 G HN 0.699 nan 8.290 nan 0.000 0.516 42 E N 0.083 120.283 120.200 -0.001 0.000 2.418 42 E HA 0.426 4.777 4.350 0.001 0.000 0.261 42 E C -0.185 176.419 176.600 0.006 0.000 1.070 42 E CA 0.232 56.632 56.400 0.000 0.000 0.931 42 E CB 1.578 31.277 29.700 -0.000 0.000 0.954 42 E HN 0.192 nan 8.360 nan 0.000 0.439 43 V N 3.435 123.353 119.914 0.006 0.000 2.588 43 V HA 0.333 4.454 4.120 0.001 0.000 0.304 43 V C -0.849 175.250 176.094 0.008 0.000 1.042 43 V CA -0.817 61.492 62.300 0.014 0.000 0.877 43 V CB 1.672 33.505 31.823 0.017 0.000 0.996 43 V HN 0.408 nan 8.190 nan 0.000 0.425 44 L N 6.046 127.277 121.223 0.013 0.000 2.362 44 L HA 0.730 5.071 4.340 0.001 0.000 0.275 44 L C -0.997 175.880 176.870 0.012 0.000 0.998 44 L CA -0.015 54.828 54.840 0.004 0.000 0.820 44 L CB 1.662 43.722 42.059 0.002 0.000 1.270 44 L HN 0.578 nan 8.230 nan 0.000 0.415 45 I N 5.433 126.000 120.570 -0.006 0.000 2.390 45 I HA 0.706 4.876 4.170 0.001 0.000 0.283 45 I C -0.203 175.902 176.117 -0.020 0.000 1.016 45 I CA -0.083 61.219 61.300 0.003 0.000 1.151 45 I CB 1.543 39.494 38.000 -0.081 0.000 1.293 45 I HN 0.689 nan 8.210 nan 0.000 0.458 46 A N 5.959 128.789 122.820 0.016 0.000 2.343 46 A HA 0.726 5.047 4.320 0.001 0.000 0.316 46 A C -0.542 177.011 177.584 -0.050 0.000 1.104 46 A CA -0.613 51.401 52.037 -0.038 0.000 0.768 46 A CB 1.043 19.998 19.000 -0.076 0.000 1.213 46 A HN 0.637 nan 8.150 nan 0.000 0.456 47 Q N 0.620 120.398 119.800 -0.038 0.000 2.221 47 Q HA 0.476 4.816 4.340 0.001 0.000 0.242 47 Q C -1.154 174.759 176.000 -0.145 0.000 0.940 47 Q CA -0.335 55.461 55.803 -0.012 0.000 0.896 47 Q CB 1.133 29.911 28.738 0.067 0.000 1.226 47 Q HN 0.661 nan 8.270 nan 0.000 0.463 48 F N 0.851 120.855 119.950 0.091 0.000 2.459 48 F HA 0.201 4.728 4.527 0.001 0.000 0.346 48 F C 1.047 176.888 175.800 0.068 0.000 1.128 48 F CA 0.178 58.221 58.000 0.072 0.000 1.268 48 F CB 0.890 39.919 39.000 0.048 0.000 1.161 48 F HN 0.492 nan 8.300 nan 0.000 0.583 49 T N -2.047 112.659 114.554 0.253 0.000 2.696 49 T HA 0.260 4.610 4.350 0.001 0.000 0.291 49 T C 0.714 175.467 174.700 0.087 0.000 1.095 49 T CA -0.740 61.450 62.100 0.150 0.000 1.026 49 T CB 1.348 70.302 68.868 0.144 0.000 1.390 49 T HN 0.637 nan 8.240 nan 0.000 0.513 50 E N -0.281 119.923 120.200 0.007 0.000 2.130 50 E HA -0.255 4.095 4.350 0.001 0.000 0.196 50 E C 1.321 177.732 176.600 -0.316 0.000 0.998 50 E CA 1.802 58.100 56.400 -0.170 0.000 0.806 50 E CB -0.201 29.333 29.700 -0.277 0.000 0.738 50 E HN 0.762 nan 8.360 nan 0.000 0.459 51 H N -1.608 117.467 119.070 0.009 0.000 2.595 51 H HA 0.193 4.750 4.556 0.001 0.000 0.265 51 H C -0.258 175.102 175.328 0.053 0.000 0.953 51 H CA 0.819 56.840 56.048 -0.044 0.000 1.197 51 H CB 0.928 30.578 29.762 -0.188 0.000 1.438 51 H HN -0.101 nan 8.280 nan 0.000 0.531 52 T N -0.048 114.656 114.554 0.250 0.000 2.815 52 T HA 0.215 4.565 4.350 0.001 0.000 0.289 52 T C 0.530 175.439 174.700 0.349 0.000 1.000 52 T CA -0.438 61.873 62.100 0.352 0.000 0.958 52 T CB 1.362 70.440 68.868 0.351 0.000 0.944 52 T HN 0.291 nan 8.240 nan 0.000 0.442 53 S N 0.997 116.883 115.700 0.310 0.000 2.603 53 S HA 0.656 5.126 4.470 0.001 0.000 0.232 53 S C 0.451 175.202 174.600 0.251 0.000 1.016 53 S CA -0.330 58.016 58.200 0.243 0.000 0.976 53 S CB 0.501 63.756 63.200 0.091 0.000 0.921 53 S HN 0.874 nan 8.310 nan 0.000 0.516 54 A N 0.851 123.883 122.820 0.353 0.000 2.574 54 A HA 0.780 5.101 4.320 0.001 0.000 0.297 54 A C -1.482 176.261 177.584 0.265 0.000 1.062 54 A CA -0.731 51.512 52.037 0.343 0.000 0.686 54 A CB 1.032 20.142 19.000 0.183 0.000 1.285 54 A HN 0.375 nan 8.150 nan 0.000 0.403 55 I N 1.300 121.996 120.570 0.210 0.000 2.466 55 I HA 0.433 4.604 4.170 0.001 0.000 0.289 55 I C -0.233 175.884 176.117 -0.001 0.000 1.026 55 I CA -0.460 60.858 61.300 0.030 0.000 1.078 55 I CB 2.236 40.193 38.000 -0.072 0.000 1.249 55 I HN 0.683 nan 8.210 nan 0.000 0.429 56 K N 5.675 126.020 120.400 -0.092 0.000 2.244 56 K HA 0.710 5.031 4.320 0.001 0.000 0.260 56 K C -1.481 175.045 176.600 -0.123 0.000 0.951 56 K CA -0.552 55.675 56.287 -0.100 0.000 0.826 56 K CB 1.962 34.367 32.500 -0.159 0.000 1.108 56 K HN 0.390 nan 8.250 nan 0.000 0.433 57 V N 4.618 124.487 119.914 -0.076 0.000 2.417 57 V HA 0.462 4.583 4.120 0.001 0.000 0.291 57 V C -0.340 175.720 176.094 -0.056 0.000 1.024 57 V CA -0.820 61.438 62.300 -0.069 0.000 0.861 57 V CB 1.346 33.142 31.823 -0.044 0.000 0.985 57 V HN 0.745 nan 8.190 nan 0.000 0.436 58 R N 3.042 123.504 120.500 -0.063 0.000 2.480 58 R HA 0.702 5.042 4.340 0.001 0.000 0.306 58 R C -0.046 176.236 176.300 -0.030 0.000 0.958 58 R CA 0.428 56.503 56.100 -0.042 0.000 0.861 58 R CB 1.718 31.987 30.300 -0.052 0.000 1.171 58 R HN 1.164 nan 8.270 nan 0.000 0.445 59 G N 2.609 111.400 108.800 -0.016 0.000 2.497 59 G HA2 -0.160 3.800 3.960 0.001 0.000 0.686 59 G HA3 -0.160 3.800 3.960 0.001 0.000 0.686 59 G C -1.455 173.445 174.900 -0.000 0.000 1.288 59 G CA -0.934 44.161 45.100 -0.008 0.000 0.899 59 G HN 0.578 nan 8.290 nan 0.000 0.608 60 K N 0.224 120.629 120.400 0.008 0.000 2.383 60 K HA 0.594 4.915 4.320 0.001 0.000 0.286 60 K C 0.316 176.933 176.600 0.030 0.000 1.051 60 K CA 0.559 56.858 56.287 0.019 0.000 0.974 60 K CB 0.264 32.777 32.500 0.022 0.000 0.968 60 K HN 1.644 nan 8.250 nan 0.000 0.475 61 A N 4.239 127.085 122.820 0.043 0.000 2.604 61 A HA 0.290 4.610 4.320 0.001 0.000 0.295 61 A C -2.201 175.447 177.584 0.107 0.000 1.067 61 A CA -0.733 51.343 52.037 0.066 0.000 0.683 61 A CB 0.731 19.752 19.000 0.034 0.000 1.281 61 A HN 0.703 nan 8.150 nan 0.000 0.407 62 Y N 1.403 121.701 120.300 -0.003 0.000 2.326 62 Y HA 0.712 5.262 4.550 0.000 0.000 0.337 62 Y C -0.533 175.368 175.900 0.001 0.000 1.023 62 Y CA -0.324 57.776 58.100 0.000 0.000 1.143 62 Y CB 0.840 39.302 38.460 0.002 0.000 1.183 62 Y HN 0.541 nan 8.280 nan 0.000 0.485 63 I N 5.725 126.165 120.570 -0.217 0.000 2.509 63 I HA 0.360 4.531 4.170 0.001 0.000 0.293 63 I C -1.073 174.938 176.117 -0.178 0.000 1.020 63 I CA -0.761 60.469 61.300 -0.116 0.000 1.088 63 I CB 2.108 40.056 38.000 -0.086 0.000 1.267 63 I HN 0.498 nan 8.210 nan 0.000 0.430 64 Q N 4.294 124.052 119.800 -0.071 0.000 2.340 64 Q HA 0.592 4.932 4.340 0.001 0.000 0.268 64 Q C -0.551 175.386 176.000 -0.103 0.000 1.031 64 Q CA -0.784 54.975 55.803 -0.072 0.000 0.804 64 Q CB 2.683 31.426 28.738 0.008 0.000 1.286 64 Q HN 0.775 nan 8.270 nan 0.000 0.448 65 T N -2.228 112.240 114.554 -0.145 0.000 2.773 65 T HA 0.391 4.741 4.350 0.001 0.000 0.278 65 T C 0.639 175.183 174.700 -0.261 0.000 1.011 65 T CA -0.874 61.084 62.100 -0.237 0.000 1.014 65 T CB 1.413 70.136 68.868 -0.241 0.000 1.293 65 T HN 0.629 nan 8.240 nan 0.000 0.554 66 R N -0.653 119.627 120.500 -0.368 0.000 2.193 66 R HA -0.068 4.273 4.340 0.001 0.000 0.229 66 R C 1.270 177.478 176.300 -0.154 0.000 1.110 66 R CA 1.143 57.079 56.100 -0.272 0.000 0.988 66 R CB -0.325 29.798 30.300 -0.295 0.000 0.871 66 R HN 0.645 nan 8.270 nan 0.000 0.458 67 H N -1.146 117.889 119.070 -0.059 0.000 2.539 67 H HA 0.310 4.867 4.556 0.001 0.000 0.269 67 H C 1.031 176.331 175.328 -0.046 0.000 0.980 67 H CA 0.746 56.768 56.048 -0.044 0.000 1.152 67 H CB 0.533 30.273 29.762 -0.036 0.000 1.407 67 H HN 0.444 nan 8.280 nan 0.000 0.564 68 G N 0.227 109.035 108.800 0.013 0.000 2.352 68 G HA2 -0.134 3.826 3.960 0.001 0.000 0.324 68 G HA3 -0.134 3.826 3.960 0.001 0.000 0.324 68 G C -0.592 174.272 174.900 -0.060 0.000 1.249 68 G CA -0.443 44.651 45.100 -0.011 0.000 1.053 68 G HN 0.428 nan 8.290 nan 0.000 0.492 69 V N -1.210 118.652 119.914 -0.088 0.000 2.644 69 V HA 0.896 5.016 4.120 0.001 0.000 0.295 69 V C 0.399 176.380 176.094 -0.188 0.000 1.053 69 V CA -0.326 61.852 62.300 -0.204 0.000 0.987 69 V CB 1.391 33.032 31.823 -0.304 0.000 1.006 69 V HN 1.527 nan 8.190 nan 0.000 0.472 70 I N 1.887 122.309 120.570 -0.246 0.000 2.913 70 I HA 0.603 4.774 4.170 0.001 0.000 0.302 70 I C -0.808 175.188 176.117 -0.202 0.000 1.246 70 I CA -0.433 60.767 61.300 -0.166 0.000 1.010 70 I CB 2.506 40.454 38.000 -0.086 0.000 1.259 70 I HN 0.876 nan 8.210 nan 0.000 0.434 71 E N 3.850 123.976 120.200 -0.122 0.000 2.210 71 E HA 0.407 4.758 4.350 0.001 0.000 0.266 71 E C -1.124 175.457 176.600 -0.032 0.000 0.883 71 E CA -0.752 55.601 56.400 -0.078 0.000 0.761 71 E CB 1.933 31.617 29.700 -0.026 0.000 1.156 71 E HN 0.580 nan 8.360 nan 0.000 0.412 72 S N 2.368 118.058 115.700 -0.017 0.000 2.586 72 S HA 0.374 4.845 4.470 0.001 0.000 0.274 72 S C -0.141 174.463 174.600 0.006 0.000 1.281 72 S CA -0.864 57.332 58.200 -0.007 0.000 1.035 72 S CB 1.340 64.534 63.200 -0.009 0.000 0.962 72 S HN 0.430 nan 8.310 nan 0.000 0.512 73 E N 0.790 120.993 120.200 0.005 0.000 2.176 73 E HA 0.518 4.868 4.350 0.001 0.000 0.267 73 E C 0.548 177.152 176.600 0.006 0.000 0.893 73 E CA -0.894 55.511 56.400 0.009 0.000 0.761 73 E CB 1.720 31.425 29.700 0.009 0.000 1.133 73 E HN 0.809 nan 8.360 nan 0.000 0.409 74 G N 0.000 108.804 108.800 0.007 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 74 G CA 0.000 45.103 45.100 0.005 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925