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 1utf_1_E DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.732 174.700 0.053 0.000 0.000 5 T CA 0.000 62.124 62.100 0.041 0.000 0.000 5 T CB 0.000 68.883 68.868 0.026 0.000 0.000 6 N N 1.085 119.823 118.700 0.063 0.000 2.416 6 N HA 0.287 5.027 4.740 0.000 0.000 0.267 6 N C -0.284 175.285 175.510 0.099 0.000 1.294 6 N CA -0.226 52.871 53.050 0.079 0.000 0.891 6 N CB 0.636 39.159 38.487 0.061 0.000 1.238 6 N HN 0.304 nan 8.380 nan 0.000 0.508 7 S N -0.073 115.696 115.700 0.115 0.000 2.608 7 S HA 0.067 4.537 4.470 0.000 0.000 0.261 7 S C 0.032 174.735 174.600 0.172 0.000 1.314 7 S CA -0.417 57.866 58.200 0.138 0.000 0.992 7 S CB 0.891 64.193 63.200 0.170 0.000 0.935 7 S HN 0.200 nan 8.310 nan 0.000 0.564 8 D N 0.933 121.429 120.400 0.161 0.000 2.443 8 D HA 0.245 4.885 4.640 0.000 0.000 0.234 8 D C -0.309 176.058 176.300 0.112 0.000 1.172 8 D CA 0.697 54.744 54.000 0.079 0.000 0.878 8 D CB 0.235 41.105 40.800 0.118 0.000 1.204 8 D HN 0.411 nan 8.370 nan 0.000 0.453 9 F N -0.699 119.234 119.950 -0.029 0.000 2.631 9 F HA 0.636 5.164 4.527 0.000 0.000 0.328 9 F C -0.636 175.073 175.800 -0.151 0.000 1.067 9 F CA -1.220 56.701 58.000 -0.132 0.000 0.969 9 F CB 0.833 39.775 39.000 -0.096 0.000 1.332 9 F HN 0.098 nan 8.300 nan 0.000 0.490 10 V N -0.383 119.554 119.914 0.040 0.000 2.864 10 V HA 0.874 4.994 4.120 0.000 0.000 0.314 10 V C -1.302 174.866 176.094 0.123 0.000 1.073 10 V CA -1.061 61.226 62.300 -0.022 0.000 0.956 10 V CB 1.377 33.121 31.823 -0.131 0.000 1.023 10 V HN 0.859 nan 8.190 nan 0.000 0.435 11 V N 4.651 124.606 119.914 0.069 0.000 2.417 11 V HA 0.592 4.712 4.120 0.000 0.000 0.291 11 V C -0.318 175.769 176.094 -0.012 0.000 1.024 11 V CA -0.254 62.086 62.300 0.067 0.000 0.861 11 V CB 1.294 33.176 31.823 0.098 0.000 0.985 11 V HN 0.814 nan 8.190 nan 0.000 0.436 12 I N 4.763 125.333 120.570 0.001 0.000 2.439 12 I HA 0.468 4.638 4.170 0.000 0.000 0.285 12 I C -0.276 175.862 176.117 0.035 0.000 1.021 12 I CA -0.390 60.908 61.300 -0.004 0.000 1.091 12 I CB 1.778 39.765 38.000 -0.021 0.000 1.242 12 I HN 0.500 nan 8.210 nan 0.000 0.439 13 K N 5.690 126.139 120.400 0.082 0.000 2.307 13 K HA 0.744 5.064 4.320 0.000 0.000 0.263 13 K C -0.430 176.220 176.600 0.083 0.000 0.973 13 K CA -0.557 55.790 56.287 0.099 0.000 0.846 13 K CB 1.521 34.121 32.500 0.166 0.000 1.100 13 K HN 0.707 nan 8.250 nan 0.000 0.438 14 A N 5.227 128.074 122.820 0.046 0.000 2.492 14 A HA 0.177 4.497 4.320 0.000 0.000 0.254 14 A C 0.629 178.234 177.584 0.034 0.000 1.091 14 A CA -0.177 51.879 52.037 0.032 0.000 0.768 14 A CB -0.028 18.980 19.000 0.014 0.000 1.028 14 A HN 0.939 nan 8.150 nan 0.000 0.498 15 L N 1.497 122.741 121.223 0.036 0.000 2.607 15 L HA 0.208 4.548 4.340 0.000 0.000 0.228 15 L C 0.786 177.664 176.870 0.014 0.000 1.123 15 L CA 0.374 55.230 54.840 0.026 0.000 0.890 15 L CB -0.457 41.624 42.059 0.036 0.000 1.103 15 L HN 0.973 nan 8.230 nan 0.000 0.468 16 E N -2.169 118.038 120.200 0.012 0.000 2.416 16 E HA 0.226 4.576 4.350 0.000 0.000 0.280 16 E C -1.544 175.058 176.600 0.004 0.000 1.055 16 E CA -0.958 55.446 56.400 0.006 0.000 0.825 16 E CB 1.014 30.718 29.700 0.007 0.000 1.312 16 E HN -0.235 nan 8.360 nan 0.000 0.452 17 D N 0.138 120.539 120.400 0.001 0.000 2.423 17 D HA 0.325 4.965 4.640 0.000 0.000 0.238 17 D C 1.020 177.318 176.300 -0.004 0.000 1.142 17 D CA 1.996 55.995 54.000 -0.002 0.000 0.884 17 D CB 0.995 41.794 40.800 -0.002 0.000 1.199 17 D HN 0.865 nan 8.370 nan 0.000 0.438 18 G N 0.622 109.418 108.800 -0.008 0.000 2.143 18 G HA2 -0.250 3.710 3.960 0.000 0.000 0.248 18 G HA3 -0.250 3.710 3.960 0.000 0.000 0.248 18 G C 0.338 175.227 174.900 -0.018 0.000 0.991 18 G CA 0.084 45.177 45.100 -0.013 0.000 0.689 18 G HN 0.494 nan 8.290 nan 0.000 0.522 19 V N 1.288 121.193 119.914 -0.016 0.000 2.673 19 V HA 0.138 4.258 4.120 0.000 0.000 0.303 19 V C 0.680 176.748 176.094 -0.043 0.000 1.046 19 V CA 0.100 62.387 62.300 -0.022 0.000 1.126 19 V CB 0.873 32.689 31.823 -0.012 0.000 0.934 19 V HN 0.441 nan 8.190 nan 0.000 0.487 20 N N 3.552 122.216 118.700 -0.059 0.000 2.424 20 N HA 0.390 5.130 4.740 0.000 0.000 0.271 20 N C -0.999 174.439 175.510 -0.120 0.000 0.985 20 N CA -0.407 52.582 53.050 -0.103 0.000 0.921 20 N CB 2.224 40.638 38.487 -0.122 0.000 1.149 20 N HN 0.380 nan 8.380 nan 0.000 0.492 21 V N 4.301 124.135 119.914 -0.132 0.000 2.328 21 V HA 0.421 4.541 4.120 0.000 0.000 0.278 21 V C 0.270 176.238 176.094 -0.210 0.000 1.021 21 V CA -0.528 61.692 62.300 -0.134 0.000 0.838 21 V CB 0.718 32.492 31.823 -0.080 0.000 0.999 21 V HN 0.510 nan 8.190 nan 0.000 0.447 22 I N 4.168 124.572 120.570 -0.277 0.000 2.355 22 I HA 0.519 4.690 4.170 0.000 0.000 0.288 22 I C 0.930 176.835 176.117 -0.353 0.000 0.999 22 I CA -0.216 60.804 61.300 -0.466 0.000 1.163 22 I CB 1.696 39.208 38.000 -0.813 0.000 1.316 22 I HN 0.676 nan 8.210 nan 0.000 0.454 23 G N 7.062 115.634 108.800 -0.381 0.000 2.333 23 G HA2 0.542 4.502 3.960 0.000 0.000 0.290 23 G HA3 0.542 4.502 3.960 0.000 0.000 0.290 23 G C -0.705 174.005 174.900 -0.317 0.000 1.150 23 G CA -0.336 44.569 45.100 -0.325 0.000 0.895 23 G HN 0.263 nan 8.290 nan 0.000 0.444 24 L N 2.068 123.313 121.223 0.037 0.000 2.325 24 L HA 0.387 4.727 4.340 0.000 0.000 0.279 24 L C 1.240 178.317 176.870 0.344 0.000 1.054 24 L CA -0.623 54.347 54.840 0.216 0.000 0.804 24 L CB 1.489 43.682 42.059 0.223 0.000 1.200 24 L HN 0.639 nan 8.230 nan 0.000 0.436 25 T N 0.148 114.928 114.554 0.377 0.000 2.902 25 T HA 0.194 4.544 4.350 0.000 0.000 0.301 25 T C 0.437 175.249 174.700 0.186 0.000 1.012 25 T CA -0.625 61.668 62.100 0.322 0.000 1.151 25 T CB 0.253 69.261 68.868 0.233 0.000 0.946 25 T HN 0.549 nan 8.240 nan 0.000 0.542 26 R N 1.761 122.341 120.500 0.134 0.000 2.623 26 R HA 0.461 4.801 4.340 0.000 0.000 0.271 26 R C 0.909 177.229 176.300 0.033 0.000 1.043 26 R CA 1.257 57.393 56.100 0.059 0.000 1.083 26 R CB -0.466 29.838 30.300 0.007 0.000 0.974 26 R HN 1.187 nan 8.270 nan 0.000 0.436 27 G N 1.220 110.033 108.800 0.021 0.000 2.318 27 G HA2 -0.037 3.923 3.960 0.000 0.000 0.367 27 G HA3 -0.037 3.923 3.960 0.000 0.000 0.367 27 G C 0.087 174.997 174.900 0.017 0.000 1.260 27 G CA -0.140 44.966 45.100 0.010 0.000 1.055 27 G HN 0.703 nan 8.290 nan 0.000 0.484 28 A N -0.722 122.106 122.820 0.013 0.000 2.015 28 A HA 0.328 4.648 4.320 0.000 0.000 0.219 28 A C 1.041 178.637 177.584 0.020 0.000 1.163 28 A CA 2.545 54.590 52.037 0.013 0.000 0.646 28 A CB -0.369 18.636 19.000 0.009 0.000 0.806 28 A HN 0.877 nan 8.150 nan 0.000 0.448 29 D N -0.899 119.519 120.400 0.030 0.000 2.163 29 D HA 0.486 5.126 4.640 0.000 0.000 0.248 29 D C -0.947 175.387 176.300 0.057 0.000 1.035 29 D CA 0.123 54.146 54.000 0.037 0.000 0.872 29 D CB 1.128 41.952 40.800 0.040 0.000 1.183 29 D HN -0.034 nan 8.370 nan 0.000 0.445 30 T N 4.241 118.827 114.554 0.054 0.000 2.912 30 T HA 0.464 4.814 4.350 0.000 0.000 0.326 30 T C -0.186 174.558 174.700 0.073 0.000 1.080 30 T CA -0.814 61.334 62.100 0.080 0.000 1.000 30 T CB 0.396 69.305 68.868 0.068 0.000 1.008 30 T HN 0.433 nan 8.240 nan 0.000 0.473 31 R N 1.280 121.853 120.500 0.123 0.000 2.869 31 R HA 0.673 5.013 4.340 0.000 0.000 0.263 31 R C -1.431 175.043 176.300 0.289 0.000 1.066 31 R CA -0.936 55.223 56.100 0.099 0.000 0.960 31 R CB 0.902 31.242 30.300 0.067 0.000 1.221 31 R HN 0.136 nan 8.270 nan 0.000 0.474 32 F N 2.025 122.001 119.950 0.044 0.000 2.412 32 F HA 0.216 4.743 4.527 0.000 0.000 0.348 32 F C 1.268 177.104 175.800 0.061 0.000 1.102 32 F CA -0.613 57.389 58.000 0.002 0.000 1.196 32 F CB 0.964 39.946 39.000 -0.029 0.000 1.144 32 F HN 0.830 nan 8.300 nan 0.000 0.541 33 H N -0.668 118.544 119.070 0.236 0.000 2.885 33 H HA 0.243 4.799 4.556 0.000 0.000 0.260 33 H C -0.467 174.968 175.328 0.178 0.000 0.985 33 H CA 0.170 56.323 56.048 0.175 0.000 1.210 33 H CB 0.291 30.143 29.762 0.150 0.000 1.466 33 H HN 0.540 nan 8.280 nan 0.000 0.493 34 H N -0.343 118.536 119.070 -0.317 0.000 3.086 34 H HA 0.560 5.116 4.556 0.000 0.000 0.353 34 H C -1.675 173.499 175.328 -0.256 0.000 1.134 34 H CA -0.738 55.204 56.048 -0.177 0.000 1.248 34 H CB 2.121 31.833 29.762 -0.084 0.000 1.878 34 H HN 0.155 nan 8.280 nan 0.000 0.527 35 S N 3.149 118.303 115.700 -0.909 0.000 2.566 35 S HA 0.239 4.709 4.470 0.000 0.000 0.324 35 S C -0.940 173.173 174.600 -0.811 0.000 1.081 35 S CA -0.614 57.169 58.200 -0.695 0.000 1.105 35 S CB 0.619 63.580 63.200 -0.400 0.000 0.981 35 S HN 0.620 nan 8.310 nan 0.000 0.464 36 E N 3.398 123.322 120.200 -0.459 0.000 2.130 36 E HA 0.351 4.701 4.350 0.000 0.000 0.284 36 E C -0.976 175.560 176.600 -0.107 0.000 1.018 36 E CA -0.384 55.936 56.400 -0.133 0.000 0.817 36 E CB 0.485 30.241 29.700 0.093 0.000 1.078 36 E HN 0.251 nan 8.360 nan 0.000 0.396 37 K N 3.543 123.897 120.400 -0.077 0.000 2.201 37 K HA 0.429 4.749 4.320 0.000 0.000 0.278 37 K C -0.692 175.893 176.600 -0.025 0.000 1.027 37 K CA -0.201 56.053 56.287 -0.054 0.000 0.909 37 K CB 0.859 33.329 32.500 -0.049 0.000 1.062 37 K HN 0.480 nan 8.250 nan 0.000 0.465 38 L N 2.856 124.065 121.223 -0.023 0.000 2.322 38 L HA 0.395 4.735 4.340 0.000 0.000 0.281 38 L C -0.205 176.660 176.870 -0.007 0.000 1.014 38 L CA -1.009 53.825 54.840 -0.011 0.000 0.815 38 L CB 1.632 43.686 42.059 -0.008 0.000 1.247 38 L HN 0.563 nan 8.230 nan 0.000 0.421 39 D N 2.057 122.454 120.400 -0.004 0.000 2.354 39 D HA 0.092 4.732 4.640 0.000 0.000 0.247 39 D C -0.004 176.297 176.300 0.001 0.000 1.138 39 D CA -0.400 53.599 54.000 -0.002 0.000 0.958 39 D CB 1.369 42.168 40.800 -0.002 0.000 1.144 39 D HN 0.322 nan 8.370 nan 0.000 0.458 40 K N 0.008 120.409 120.400 0.002 0.000 2.472 40 K HA 0.131 4.451 4.320 0.000 0.000 0.280 40 K C 0.878 177.480 176.600 0.004 0.000 1.028 40 K CA 0.812 57.101 56.287 0.004 0.000 1.045 40 K CB 0.030 32.531 32.500 0.002 0.000 0.902 40 K HN 0.641 nan 8.250 nan 0.000 0.478 41 G N 2.993 111.798 108.800 0.009 0.000 2.234 41 G HA2 -0.253 3.707 3.960 0.000 0.000 0.235 41 G HA3 -0.253 3.707 3.960 0.000 0.000 0.235 41 G C -0.211 174.696 174.900 0.011 0.000 0.997 41 G CA 0.063 45.168 45.100 0.008 0.000 0.623 41 G HN 0.684 nan 8.290 nan 0.000 0.514 42 E N 0.114 120.320 120.200 0.010 0.000 2.383 42 E HA 0.450 4.800 4.350 0.000 0.000 0.264 42 E C -0.155 176.454 176.600 0.015 0.000 1.050 42 E CA -0.104 56.301 56.400 0.009 0.000 0.896 42 E CB 1.789 31.491 29.700 0.004 0.000 0.982 42 E HN 0.134 nan 8.360 nan 0.000 0.424 43 V N 4.024 123.945 119.914 0.012 0.000 2.495 43 V HA 0.282 4.402 4.120 0.000 0.000 0.298 43 V C -0.660 175.435 176.094 0.001 0.000 1.031 43 V CA -0.750 61.560 62.300 0.016 0.000 0.871 43 V CB 1.469 33.305 31.823 0.022 0.000 0.988 43 V HN 0.425 nan 8.190 nan 0.000 0.432 44 L N 6.664 127.886 121.223 -0.001 0.000 2.341 44 L HA 0.688 5.028 4.340 0.000 0.000 0.278 44 L C -0.730 176.129 176.870 -0.017 0.000 1.005 44 L CA 0.082 54.913 54.840 -0.014 0.000 0.818 44 L CB 1.486 43.536 42.059 -0.014 0.000 1.259 44 L HN 0.565 nan 8.230 nan 0.000 0.418 45 I N 5.413 125.958 120.570 -0.042 0.000 2.382 45 I HA 0.699 4.869 4.170 0.000 0.000 0.285 45 I C -0.297 175.779 176.117 -0.069 0.000 1.007 45 I CA -0.319 60.947 61.300 -0.057 0.000 1.142 45 I CB 1.578 39.483 38.000 -0.159 0.000 1.289 45 I HN 0.723 nan 8.210 nan 0.000 0.453 46 A N 6.106 128.914 122.820 -0.020 0.000 2.359 46 A HA 0.652 4.972 4.320 0.000 0.000 0.303 46 A C -0.652 176.898 177.584 -0.057 0.000 1.066 46 A CA -0.602 51.403 52.037 -0.054 0.000 0.730 46 A CB 1.134 20.084 19.000 -0.083 0.000 1.211 46 A HN 0.679 nan 8.150 nan 0.000 0.439 47 Q N 0.670 120.449 119.800 -0.035 0.000 2.260 47 Q HA 0.481 4.821 4.340 0.000 0.000 0.238 47 Q C -1.084 174.833 176.000 -0.137 0.000 0.948 47 Q CA -0.241 55.553 55.803 -0.015 0.000 0.895 47 Q CB 0.958 29.740 28.738 0.074 0.000 1.218 47 Q HN 0.658 nan 8.270 nan 0.000 0.470 48 F N 0.764 120.766 119.950 0.087 0.000 2.418 48 F HA 0.246 4.773 4.527 0.000 0.000 0.341 48 F C 0.981 176.821 175.800 0.066 0.000 1.120 48 F CA 0.053 58.095 58.000 0.071 0.000 1.232 48 F CB 0.882 39.911 39.000 0.047 0.000 1.175 48 F HN 0.491 nan 8.300 nan 0.000 0.569 49 T N -2.299 112.414 114.554 0.264 0.000 2.754 49 T HA 0.240 4.591 4.350 0.000 0.000 0.296 49 T C 0.660 175.416 174.700 0.093 0.000 1.205 49 T CA -0.778 61.414 62.100 0.153 0.000 1.009 49 T CB 1.425 70.380 68.868 0.146 0.000 1.368 49 T HN 0.662 nan 8.240 nan 0.000 0.509 50 E N -0.154 120.062 120.200 0.026 0.000 2.130 50 E HA -0.281 4.069 4.350 0.000 0.000 0.196 50 E C 1.298 177.733 176.600 -0.274 0.000 0.998 50 E CA 1.865 58.192 56.400 -0.123 0.000 0.806 50 E CB -0.214 29.381 29.700 -0.175 0.000 0.738 50 E HN 0.760 nan 8.360 nan 0.000 0.459 51 H N -1.320 117.735 119.070 -0.025 0.000 2.547 51 H HA 0.173 4.729 4.556 0.000 0.000 0.272 51 H C -0.084 175.235 175.328 -0.014 0.000 0.971 51 H CA 1.048 57.027 56.048 -0.116 0.000 1.245 51 H CB 0.780 30.350 29.762 -0.320 0.000 1.440 51 H HN -0.099 nan 8.280 nan 0.000 0.540 52 T N -0.085 114.607 114.554 0.230 0.000 2.833 52 T HA 0.211 4.561 4.350 0.000 0.000 0.297 52 T C 0.472 175.390 174.700 0.363 0.000 1.015 52 T CA -0.416 61.909 62.100 0.376 0.000 0.963 52 T CB 1.265 70.382 68.868 0.415 0.000 0.955 52 T HN 0.297 nan 8.240 nan 0.000 0.449 53 S N 1.130 117.004 115.700 0.290 0.000 2.559 53 S HA 0.654 5.124 4.470 0.000 0.000 0.226 53 S C 0.463 175.157 174.600 0.157 0.000 1.000 53 S CA -0.365 57.938 58.200 0.172 0.000 0.948 53 S CB 0.474 63.696 63.200 0.036 0.000 0.870 53 S HN 0.843 nan 8.310 nan 0.000 0.497 54 A N 0.809 123.833 122.820 0.339 0.000 2.574 54 A HA 0.784 5.104 4.320 0.000 0.000 0.297 54 A C -1.444 176.323 177.584 0.304 0.000 1.062 54 A CA -0.714 51.519 52.037 0.326 0.000 0.686 54 A CB 1.056 20.157 19.000 0.169 0.000 1.285 54 A HN 0.381 nan 8.150 nan 0.000 0.403 55 I N 1.386 122.111 120.570 0.258 0.000 2.499 55 I HA 0.429 4.599 4.170 0.000 0.000 0.288 55 I C -0.260 175.880 176.117 0.039 0.000 1.048 55 I CA -0.435 60.912 61.300 0.079 0.000 1.062 55 I CB 2.244 40.228 38.000 -0.025 0.000 1.238 55 I HN 0.678 nan 8.210 nan 0.000 0.426 56 K N 5.928 126.308 120.400 -0.033 0.000 2.244 56 K HA 0.708 5.028 4.320 0.000 0.000 0.260 56 K C -1.579 174.978 176.600 -0.073 0.000 0.951 56 K CA -0.537 55.732 56.287 -0.031 0.000 0.826 56 K CB 1.996 34.489 32.500 -0.012 0.000 1.108 56 K HN 0.392 nan 8.250 nan 0.000 0.433 57 V N 5.078 124.969 119.914 -0.038 0.000 2.378 57 V HA 0.442 4.562 4.120 0.000 0.000 0.288 57 V C -0.282 175.796 176.094 -0.026 0.000 1.016 57 V CA -0.823 61.451 62.300 -0.044 0.000 0.840 57 V CB 1.283 33.087 31.823 -0.032 0.000 0.994 57 V HN 0.747 nan 8.190 nan 0.000 0.431 58 R N 3.079 123.557 120.500 -0.036 0.000 2.445 58 R HA 0.739 5.079 4.340 0.000 0.000 0.308 58 R C 0.399 176.691 176.300 -0.013 0.000 0.961 58 R CA 0.112 56.203 56.100 -0.016 0.000 0.862 58 R CB 1.905 32.196 30.300 -0.016 0.000 1.144 58 R HN 1.110 nan 8.270 nan 0.000 0.447 59 G N 2.033 110.832 108.800 -0.001 0.000 2.661 59 G HA2 -0.210 3.750 3.960 0.000 0.000 0.685 59 G HA3 -0.210 3.750 3.960 0.000 0.000 0.685 59 G C -1.089 173.816 174.900 0.009 0.000 1.298 59 G CA -0.911 44.190 45.100 0.002 0.000 0.855 59 G HN 0.507 nan 8.290 nan 0.000 0.560 60 K N 0.410 120.818 120.400 0.014 0.000 2.349 60 K HA 0.582 4.902 4.320 0.000 0.000 0.289 60 K C 0.286 176.907 176.600 0.035 0.000 1.064 60 K CA 0.489 56.791 56.287 0.025 0.000 0.947 60 K CB 0.128 32.641 32.500 0.022 0.000 1.007 60 K HN 1.502 nan 8.250 nan 0.000 0.478 61 A N 4.217 127.067 122.820 0.050 0.000 2.594 61 A HA 0.332 4.652 4.320 0.000 0.000 0.295 61 A C -2.168 175.489 177.584 0.122 0.000 1.071 61 A CA -0.756 51.323 52.037 0.070 0.000 0.685 61 A CB 0.886 19.906 19.000 0.034 0.000 1.285 61 A HN 0.706 nan 8.150 nan 0.000 0.405 62 Y N 1.476 121.777 120.300 0.002 0.000 2.341 62 Y HA 0.758 5.308 4.550 0.000 0.000 0.337 62 Y C -0.917 174.987 175.900 0.006 0.000 1.014 62 Y CA -0.884 57.219 58.100 0.005 0.000 1.111 62 Y CB 0.987 39.451 38.460 0.006 0.000 1.194 62 Y HN 0.542 nan 8.280 nan 0.000 0.462 63 I N 6.386 126.657 120.570 -0.499 0.000 2.436 63 I HA 0.340 4.510 4.170 0.000 0.000 0.289 63 I C -1.039 174.774 176.117 -0.507 0.000 1.010 63 I CA -0.724 60.356 61.300 -0.367 0.000 1.098 63 I CB 1.974 39.868 38.000 -0.177 0.000 1.266 63 I HN 0.561 nan 8.210 nan 0.000 0.434 64 Q N 4.612 124.204 119.800 -0.346 0.000 2.316 64 Q HA 0.623 4.963 4.340 0.000 0.000 0.264 64 Q C -0.389 175.511 176.000 -0.166 0.000 0.987 64 Q CA -0.777 54.879 55.803 -0.245 0.000 0.852 64 Q CB 2.644 31.294 28.738 -0.147 0.000 1.287 64 Q HN 0.759 nan 8.270 nan 0.000 0.448 65 T N -2.350 112.103 114.554 -0.169 0.000 2.831 65 T HA 0.368 4.718 4.350 0.000 0.000 0.287 65 T C 0.679 175.225 174.700 -0.257 0.000 1.070 65 T CA -0.890 61.075 62.100 -0.225 0.000 1.010 65 T CB 1.479 70.236 68.868 -0.186 0.000 1.264 65 T HN 0.654 nan 8.240 nan 0.000 0.532 66 R N -0.535 119.736 120.500 -0.382 0.000 2.139 66 R HA -0.149 4.191 4.340 0.000 0.000 0.243 66 R C 1.454 177.610 176.300 -0.240 0.000 1.145 66 R CA 1.694 57.576 56.100 -0.364 0.000 0.976 66 R CB -0.393 29.615 30.300 -0.487 0.000 0.866 66 R HN 0.660 nan 8.270 nan 0.000 0.449 67 H N -1.540 117.495 119.070 -0.058 0.000 2.539 67 H HA 0.317 4.873 4.556 0.000 0.000 0.269 67 H C 0.973 176.280 175.328 -0.035 0.000 0.980 67 H CA 0.826 56.850 56.048 -0.038 0.000 1.152 67 H CB 0.778 30.523 29.762 -0.029 0.000 1.407 67 H HN 0.463 nan 8.280 nan 0.000 0.564 68 G N -0.044 108.772 108.800 0.028 0.000 2.293 68 G HA2 0.091 4.051 3.960 0.000 0.000 0.282 68 G HA3 0.091 4.051 3.960 0.000 0.000 0.282 68 G C -1.083 173.795 174.900 -0.038 0.000 1.299 68 G CA -0.374 44.732 45.100 0.010 0.000 1.018 68 G HN 0.380 nan 8.290 nan 0.000 0.478 69 V N -1.634 118.261 119.914 -0.032 0.000 2.960 69 V HA 0.971 5.091 4.120 0.000 0.000 0.315 69 V C -0.040 176.013 176.094 -0.068 0.000 1.087 69 V CA -0.709 61.526 62.300 -0.109 0.000 0.982 69 V CB 1.730 33.515 31.823 -0.063 0.000 1.039 69 V HN 1.823 nan 8.190 nan 0.000 0.437 70 I N 0.421 120.912 120.570 -0.132 0.000 2.947 70 I HA 0.538 4.708 4.170 0.000 0.000 0.301 70 I C -1.246 174.850 176.117 -0.035 0.000 1.453 70 I CA -0.319 60.956 61.300 -0.041 0.000 0.984 70 I CB 2.539 40.523 38.000 -0.027 0.000 1.333 70 I HN 0.918 nan 8.210 nan 0.000 0.475 71 E N 3.421 123.646 120.200 0.043 0.000 2.183 71 E HA 0.440 4.790 4.350 0.000 0.000 0.271 71 E C -0.917 175.706 176.600 0.038 0.000 0.919 71 E CA -0.752 55.690 56.400 0.070 0.000 0.781 71 E CB 1.922 31.695 29.700 0.121 0.000 1.140 71 E HN 0.582 nan 8.360 nan 0.000 0.402 72 S N 2.288 118.006 115.700 0.030 0.000 2.617 72 S HA 0.356 4.826 4.470 0.000 0.000 0.269 72 S C -0.064 174.553 174.600 0.028 0.000 1.292 72 S CA -0.819 57.395 58.200 0.022 0.000 1.010 72 S CB 1.300 64.507 63.200 0.012 0.000 0.944 72 S HN 0.449 nan 8.310 nan 0.000 0.536 73 E N -0.173 120.041 120.200 0.023 0.000 2.266 73 E HA 0.555 4.905 4.350 0.000 0.000 0.268 73 E C 0.325 176.935 176.600 0.017 0.000 0.879 73 E CA -0.915 55.498 56.400 0.022 0.000 0.762 73 E CB 1.882 31.595 29.700 0.021 0.000 1.199 73 E HN 0.791 nan 8.360 nan 0.000 0.422 74 G N 0.000 108.809 108.800 0.015 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 74 G CA 0.000 45.107 45.100 0.012 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925