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 2ext_1_A DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGV 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.750 174.600 0.251 0.000 1.055 7 S CA 0.000 58.295 58.200 0.159 0.000 1.107 7 S CB 0.000 63.291 63.200 0.151 0.000 0.593 8 D N 1.777 122.316 120.400 0.233 0.000 2.449 8 D HA 0.458 5.098 4.640 0.000 0.000 0.236 8 D C -0.066 176.444 176.300 0.349 0.000 1.149 8 D CA 1.088 55.224 54.000 0.228 0.000 0.878 8 D CB 0.189 41.109 40.800 0.201 0.000 1.198 8 D HN 0.453 nan 8.370 nan 0.000 0.446 9 F N -1.218 118.786 119.950 0.091 0.000 2.662 9 F HA 0.633 5.160 4.527 0.000 0.000 0.312 9 F C -1.552 174.222 175.800 -0.045 0.000 1.113 9 F CA -1.078 56.909 58.000 -0.022 0.000 0.951 9 F CB 0.903 39.886 39.000 -0.029 0.000 1.344 9 F HN 0.036 nan 8.300 nan 0.000 0.462 10 V N 1.871 121.820 119.914 0.059 0.000 2.735 10 V HA 0.668 4.788 4.120 0.000 0.000 0.310 10 V C -0.865 175.301 176.094 0.120 0.000 1.061 10 V CA -0.957 61.327 62.300 -0.027 0.000 0.913 10 V CB 1.834 33.600 31.823 -0.095 0.000 1.005 10 V HN 0.782 nan 8.190 nan 0.000 0.428 11 V N 5.270 125.235 119.914 0.085 0.000 2.384 11 V HA 0.548 4.668 4.120 0.000 0.000 0.287 11 V C -0.513 175.621 176.094 0.066 0.000 1.020 11 V CA -0.317 62.056 62.300 0.122 0.000 0.850 11 V CB 1.456 33.377 31.823 0.164 0.000 0.987 11 V HN 0.687 nan 8.190 nan 0.000 0.436 12 I N 4.950 125.559 120.570 0.064 0.000 2.418 12 I HA 0.471 4.641 4.170 0.000 0.000 0.287 12 I C -0.151 176.013 176.117 0.078 0.000 1.008 12 I CA -0.273 61.060 61.300 0.054 0.000 1.104 12 I CB 1.650 39.661 38.000 0.019 0.000 1.264 12 I HN 0.472 nan 8.210 nan 0.000 0.438 13 K N 5.545 126.018 120.400 0.121 0.000 2.307 13 K HA 0.787 5.107 4.320 0.000 0.000 0.263 13 K C -0.544 176.104 176.600 0.080 0.000 0.973 13 K CA -0.580 55.768 56.287 0.102 0.000 0.846 13 K CB 1.393 33.966 32.500 0.123 0.000 1.100 13 K HN 0.729 nan 8.250 nan 0.000 0.438 14 A N 4.872 127.718 122.820 0.043 0.000 2.440 14 A HA 0.257 4.577 4.320 0.000 0.000 0.251 14 A C 0.461 178.062 177.584 0.028 0.000 1.089 14 A CA -0.313 51.742 52.037 0.029 0.000 0.779 14 A CB 0.079 19.086 19.000 0.012 0.000 1.022 14 A HN 0.922 nan 8.150 nan 0.000 0.492 15 L N 1.206 122.447 121.223 0.029 0.000 2.693 15 L HA 0.239 4.579 4.340 0.000 0.000 0.235 15 L C 0.704 177.581 176.870 0.011 0.000 1.127 15 L CA 0.186 55.039 54.840 0.022 0.000 0.914 15 L CB -0.310 41.770 42.059 0.036 0.000 1.193 15 L HN 0.957 nan 8.230 nan 0.000 0.502 16 E N -2.122 118.082 120.200 0.007 0.000 2.449 16 E HA 0.321 4.671 4.350 0.000 0.000 0.278 16 E C -1.465 175.133 176.600 -0.003 0.000 0.992 16 E CA -1.002 55.399 56.400 0.001 0.000 0.807 16 E CB 1.211 30.911 29.700 -0.001 0.000 1.350 16 E HN -0.215 nan 8.360 nan 0.000 0.462 17 D N -0.176 120.220 120.400 -0.006 0.000 2.362 17 D HA 0.348 4.988 4.640 0.000 0.000 0.242 17 D C 0.859 177.151 176.300 -0.014 0.000 1.132 17 D CA 1.469 55.464 54.000 -0.009 0.000 0.907 17 D CB 1.192 41.987 40.800 -0.009 0.000 1.195 17 D HN 0.856 nan 8.370 nan 0.000 0.429 18 G N 0.438 109.227 108.800 -0.018 0.000 2.136 18 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 18 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 18 G C 0.282 175.161 174.900 -0.036 0.000 0.989 18 G CA 0.009 45.093 45.100 -0.028 0.000 0.682 18 G HN 0.468 nan 8.290 nan 0.000 0.522 19 V N 0.287 120.183 119.914 -0.029 0.000 2.655 19 V HA 0.257 4.377 4.120 0.000 0.000 0.300 19 V C 0.732 176.793 176.094 -0.054 0.000 1.044 19 V CA 0.356 62.635 62.300 -0.034 0.000 1.095 19 V CB 1.106 32.918 31.823 -0.018 0.000 0.952 19 V HN 0.458 nan 8.190 nan 0.000 0.485 20 N N 2.803 121.457 118.700 -0.076 0.000 2.417 20 N HA 0.522 5.262 4.740 0.000 0.000 0.274 20 N C -1.093 174.350 175.510 -0.111 0.000 0.987 20 N CA -0.474 52.506 53.050 -0.116 0.000 0.912 20 N CB 2.018 40.406 38.487 -0.166 0.000 1.177 20 N HN 0.451 nan 8.380 nan 0.000 0.490 21 V N 4.204 124.057 119.914 -0.101 0.000 2.347 21 V HA 0.407 4.527 4.120 0.000 0.000 0.280 21 V C -0.128 175.900 176.094 -0.109 0.000 1.021 21 V CA -0.492 61.761 62.300 -0.079 0.000 0.847 21 V CB 0.544 32.344 31.823 -0.038 0.000 0.990 21 V HN 0.575 nan 8.190 nan 0.000 0.444 22 I N 4.254 124.747 120.570 -0.128 0.000 2.362 22 I HA 0.569 4.739 4.170 0.000 0.000 0.289 22 I C 0.831 176.890 176.117 -0.098 0.000 0.994 22 I CA -0.207 60.983 61.300 -0.183 0.000 1.158 22 I CB 1.751 39.602 38.000 -0.249 0.000 1.315 22 I HN 0.670 nan 8.210 nan 0.000 0.451 23 G N 7.290 116.012 108.800 -0.129 0.000 2.322 23 G HA2 0.656 4.616 3.960 0.000 0.000 0.309 23 G HA3 0.656 4.616 3.960 0.000 0.000 0.309 23 G C -0.627 174.177 174.900 -0.160 0.000 1.121 23 G CA -0.483 44.526 45.100 -0.151 0.000 0.886 23 G HN 0.425 nan 8.290 nan 0.000 0.447 24 L N 2.030 123.308 121.223 0.091 0.000 2.322 24 L HA 0.399 4.739 4.340 0.000 0.000 0.279 24 L C 1.021 178.080 176.870 0.315 0.000 1.036 24 L CA -0.995 53.958 54.840 0.189 0.000 0.807 24 L CB 1.827 43.982 42.059 0.160 0.000 1.226 24 L HN 0.646 nan 8.230 nan 0.000 0.433 25 T N -0.218 114.537 114.554 0.334 0.000 2.902 25 T HA 0.111 4.461 4.350 0.000 0.000 0.301 25 T C 0.191 174.994 174.700 0.171 0.000 1.012 25 T CA -0.586 61.688 62.100 0.290 0.000 1.151 25 T CB 0.733 69.719 68.868 0.197 0.000 0.946 25 T HN 0.593 nan 8.240 nan 0.000 0.542 26 R N 1.837 122.416 120.500 0.131 0.000 2.491 26 R HA 0.513 4.853 4.340 0.000 0.000 0.283 26 R C 0.657 176.976 176.300 0.033 0.000 1.072 26 R CA 0.796 56.936 56.100 0.066 0.000 1.048 26 R CB -0.331 29.983 30.300 0.024 0.000 0.983 26 R HN 1.143 nan 8.270 nan 0.000 0.450 27 G N 1.286 110.101 108.800 0.025 0.000 2.357 27 G HA2 0.088 4.048 3.960 0.000 0.000 0.289 27 G HA3 0.088 4.048 3.960 0.000 0.000 0.289 27 G C -0.057 174.853 174.900 0.017 0.000 1.302 27 G CA -0.224 44.884 45.100 0.012 0.000 0.936 27 G HN 0.646 nan 8.290 nan 0.000 0.513 28 A N -0.941 121.887 122.820 0.013 0.000 1.972 28 A HA 0.218 4.538 4.320 0.000 0.000 0.219 28 A C 0.842 178.438 177.584 0.020 0.000 1.169 28 A CA 2.195 54.240 52.037 0.013 0.000 0.635 28 A CB -0.356 18.649 19.000 0.009 0.000 0.810 28 A HN 0.581 nan 8.150 nan 0.000 0.446 29 D N -0.412 120.003 120.400 0.026 0.000 2.181 29 D HA 0.454 5.094 4.640 0.000 0.000 0.248 29 D C -0.852 175.476 176.300 0.047 0.000 1.020 29 D CA 0.248 54.267 54.000 0.031 0.000 0.891 29 D CB 1.404 42.220 40.800 0.026 0.000 1.187 29 D HN -0.031 nan 8.370 nan 0.000 0.443 30 T N 2.096 116.680 114.554 0.050 0.000 2.864 30 T HA 0.494 4.844 4.350 0.000 0.000 0.310 30 T C 0.072 174.815 174.700 0.072 0.000 1.040 30 T CA -0.876 61.266 62.100 0.070 0.000 0.977 30 T CB 0.926 69.834 68.868 0.065 0.000 0.976 30 T HN 0.368 nan 8.240 nan 0.000 0.459 31 R N 1.528 122.080 120.500 0.087 0.000 2.799 31 R HA 0.718 5.058 4.340 0.000 0.000 0.270 31 R C -0.905 175.469 176.300 0.124 0.000 1.010 31 R CA -1.243 54.896 56.100 0.066 0.000 0.916 31 R CB 1.230 31.522 30.300 -0.013 0.000 1.228 31 R HN 0.495 nan 8.270 nan 0.000 0.469 32 F N 0.917 120.886 119.950 0.032 0.000 2.412 32 F HA 0.326 4.853 4.527 0.000 0.000 0.348 32 F C 0.634 176.452 175.800 0.029 0.000 1.102 32 F CA -0.298 57.691 58.000 -0.018 0.000 1.196 32 F CB 0.847 39.811 39.000 -0.061 0.000 1.144 32 F HN 0.855 nan 8.300 nan 0.000 0.541 33 H N 0.079 119.280 119.070 0.218 0.000 2.750 33 H HA 0.339 4.895 4.556 0.000 0.000 0.263 33 H C -0.622 174.887 175.328 0.301 0.000 0.964 33 H CA 0.203 56.320 56.048 0.114 0.000 1.205 33 H CB -0.124 29.704 29.762 0.110 0.000 1.454 33 H HN 0.791 nan 8.280 nan 0.000 0.503 34 H N -0.290 118.819 119.070 0.066 0.000 3.086 34 H HA 0.504 5.060 4.556 0.000 0.000 0.353 34 H C -1.658 173.700 175.328 0.050 0.000 1.134 34 H CA -0.705 55.426 56.048 0.139 0.000 1.248 34 H CB 2.070 31.884 29.762 0.086 0.000 1.878 34 H HN 0.172 nan 8.280 nan 0.000 0.527 35 S N 3.324 118.695 115.700 -0.547 0.000 2.605 35 S HA 0.336 4.806 4.470 0.000 0.000 0.308 35 S C -1.132 173.138 174.600 -0.551 0.000 1.113 35 S CA -0.702 57.199 58.200 -0.499 0.000 1.049 35 S CB 0.964 63.833 63.200 -0.552 0.000 1.001 35 S HN 0.630 nan 8.310 nan 0.000 0.480 36 E N 3.482 123.547 120.200 -0.225 0.000 2.146 36 E HA 0.351 4.701 4.350 0.000 0.000 0.282 36 E C -0.620 175.942 176.600 -0.063 0.000 0.989 36 E CA -0.384 55.990 56.400 -0.044 0.000 0.799 36 E CB 0.824 30.608 29.700 0.141 0.000 1.088 36 E HN 0.551 nan 8.360 nan 0.000 0.397 37 K N 4.134 124.499 120.400 -0.059 0.000 2.205 37 K HA 0.392 4.712 4.320 0.000 0.000 0.279 37 K C -0.880 175.707 176.600 -0.021 0.000 1.027 37 K CA -0.400 55.857 56.287 -0.050 0.000 0.932 37 K CB 0.500 32.970 32.500 -0.050 0.000 1.032 37 K HN 0.537 nan 8.250 nan 0.000 0.466 38 L N 3.591 124.802 121.223 -0.020 0.000 2.362 38 L HA 0.358 4.698 4.340 0.000 0.000 0.275 38 L C -0.435 176.430 176.870 -0.009 0.000 0.998 38 L CA -1.074 53.761 54.840 -0.008 0.000 0.820 38 L CB 1.832 43.890 42.059 -0.002 0.000 1.270 38 L HN 0.678 nan 8.230 nan 0.000 0.415 39 D N 2.186 122.583 120.400 -0.005 0.000 2.348 39 D HA 0.126 4.766 4.640 0.000 0.000 0.249 39 D C 0.048 176.347 176.300 -0.002 0.000 1.110 39 D CA -0.435 53.562 54.000 -0.005 0.000 0.967 39 D CB 1.161 41.959 40.800 -0.004 0.000 1.139 39 D HN 0.204 nan 8.370 nan 0.000 0.466 40 K N 0.327 120.726 120.400 -0.002 0.000 2.511 40 K HA 0.067 4.387 4.320 0.000 0.000 0.280 40 K C 0.871 177.471 176.600 -0.001 0.000 1.008 40 K CA 0.970 57.257 56.287 -0.000 0.000 1.050 40 K CB 0.186 32.685 32.500 -0.002 0.000 0.889 40 K HN 0.671 nan 8.250 nan 0.000 0.484 41 G N 3.290 112.091 108.800 0.001 0.000 2.253 41 G HA2 -0.261 3.699 3.960 0.000 0.000 0.251 41 G HA3 -0.261 3.699 3.960 0.000 0.000 0.251 41 G C -0.091 174.810 174.900 0.002 0.000 0.998 41 G CA 0.369 45.468 45.100 -0.002 0.000 0.621 41 G HN 0.686 nan 8.290 nan 0.000 0.524 42 E N -0.137 120.066 120.200 0.006 0.000 2.373 42 E HA 0.516 4.867 4.350 0.000 0.000 0.263 42 E C -0.261 176.349 176.600 0.017 0.000 1.073 42 E CA -0.269 56.136 56.400 0.008 0.000 0.894 42 E CB 2.017 31.720 29.700 0.006 0.000 1.008 42 E HN 0.150 nan 8.360 nan 0.000 0.420 43 V N 2.862 122.787 119.914 0.018 0.000 2.656 43 V HA 0.320 4.440 4.120 0.000 0.000 0.307 43 V C -0.843 175.265 176.094 0.024 0.000 1.051 43 V CA -0.832 61.485 62.300 0.029 0.000 0.893 43 V CB 1.673 33.517 31.823 0.034 0.000 0.999 43 V HN 0.418 nan 8.190 nan 0.000 0.426 44 L N 5.768 127.008 121.223 0.029 0.000 2.346 44 L HA 0.733 5.073 4.340 0.000 0.000 0.276 44 L C -0.955 175.934 176.870 0.032 0.000 1.006 44 L CA -0.028 54.824 54.840 0.020 0.000 0.817 44 L CB 1.667 43.735 42.059 0.015 0.000 1.272 44 L HN 0.565 nan 8.230 nan 0.000 0.421 45 I N 5.092 125.673 120.570 0.018 0.000 2.382 45 I HA 0.727 4.897 4.170 0.000 0.000 0.285 45 I C -0.295 175.823 176.117 0.002 0.000 1.007 45 I CA -0.102 61.220 61.300 0.038 0.000 1.142 45 I CB 1.674 39.659 38.000 -0.025 0.000 1.289 45 I HN 0.689 nan 8.210 nan 0.000 0.453 46 A N 5.996 128.836 122.820 0.033 0.000 2.356 46 A HA 0.734 5.054 4.320 0.000 0.000 0.310 46 A C -0.620 176.944 177.584 -0.033 0.000 1.075 46 A CA -0.634 51.386 52.037 -0.029 0.000 0.746 46 A CB 1.054 20.014 19.000 -0.065 0.000 1.221 46 A HN 0.653 nan 8.150 nan 0.000 0.443 47 Q N 0.544 120.326 119.800 -0.030 0.000 2.256 47 Q HA 0.503 4.843 4.340 0.000 0.000 0.232 47 Q C -1.169 174.752 176.000 -0.132 0.000 0.965 47 Q CA -0.258 55.551 55.803 0.010 0.000 0.908 47 Q CB 1.052 29.831 28.738 0.069 0.000 1.209 47 Q HN 0.657 nan 8.270 nan 0.000 0.489 48 F N 0.656 120.669 119.950 0.105 0.000 2.389 48 F HA 0.305 4.832 4.527 0.000 0.000 0.337 48 F C 0.938 176.782 175.800 0.074 0.000 1.112 48 F CA 0.098 58.147 58.000 0.082 0.000 1.192 48 F CB 1.248 40.282 39.000 0.056 0.000 1.185 48 F HN 0.537 nan 8.300 nan 0.000 0.552 49 T N -2.303 112.406 114.554 0.259 0.000 2.681 49 T HA 0.236 4.586 4.350 0.000 0.000 0.296 49 T C 0.624 175.382 174.700 0.097 0.000 1.157 49 T CA -0.749 61.444 62.100 0.154 0.000 1.025 49 T CB 1.284 70.238 68.868 0.143 0.000 1.441 49 T HN 0.633 nan 8.240 nan 0.000 0.504 50 E N -0.406 119.811 120.200 0.028 0.000 2.160 50 E HA -0.217 4.133 4.350 0.000 0.000 0.195 50 E C 1.181 177.593 176.600 -0.313 0.000 0.991 50 E CA 1.558 57.870 56.400 -0.147 0.000 0.810 50 E CB -0.151 29.418 29.700 -0.218 0.000 0.742 50 E HN 0.735 nan 8.360 nan 0.000 0.466 51 H N -1.707 117.367 119.070 0.007 0.000 2.654 51 H HA 0.220 4.776 4.556 0.000 0.000 0.264 51 H C -0.377 174.975 175.328 0.040 0.000 0.954 51 H CA 0.630 56.646 56.048 -0.053 0.000 1.199 51 H CB 1.129 30.773 29.762 -0.197 0.000 1.446 51 H HN -0.124 nan 8.280 nan 0.000 0.516 52 T N -0.066 114.629 114.554 0.235 0.000 2.864 52 T HA 0.212 4.562 4.350 0.000 0.000 0.299 52 T C 0.405 175.329 174.700 0.373 0.000 1.011 52 T CA -0.465 61.846 62.100 0.352 0.000 0.975 52 T CB 1.309 70.389 68.868 0.353 0.000 0.962 52 T HN 0.279 nan 8.240 nan 0.000 0.448 53 S N 1.002 116.900 115.700 0.331 0.000 2.603 53 S HA 0.662 5.132 4.470 0.000 0.000 0.232 53 S C 0.445 175.214 174.600 0.283 0.000 1.016 53 S CA -0.344 58.020 58.200 0.272 0.000 0.976 53 S CB 0.529 63.787 63.200 0.097 0.000 0.921 53 S HN 0.857 nan 8.310 nan 0.000 0.516 54 A N 0.874 123.936 122.820 0.404 0.000 2.547 54 A HA 0.785 5.105 4.320 0.000 0.000 0.297 54 A C -1.389 176.380 177.584 0.308 0.000 1.056 54 A CA -0.699 51.566 52.037 0.379 0.000 0.688 54 A CB 1.067 20.176 19.000 0.182 0.000 1.282 54 A HN 0.379 nan 8.150 nan 0.000 0.400 55 I N 1.422 122.147 120.570 0.258 0.000 2.498 55 I HA 0.445 4.615 4.170 0.000 0.000 0.290 55 I C -0.182 175.967 176.117 0.053 0.000 1.032 55 I CA -0.485 60.860 61.300 0.075 0.000 1.073 55 I CB 2.265 40.227 38.000 -0.063 0.000 1.251 55 I HN 0.691 nan 8.210 nan 0.000 0.426 56 K N 5.756 126.160 120.400 0.007 0.000 2.221 56 K HA 0.720 5.040 4.320 0.000 0.000 0.258 56 K C -1.626 174.949 176.600 -0.041 0.000 0.944 56 K CA -0.529 55.752 56.287 -0.010 0.000 0.823 56 K CB 1.990 34.480 32.500 -0.018 0.000 1.113 56 K HN 0.399 nan 8.250 nan 0.000 0.431 57 V N 4.699 124.593 119.914 -0.033 0.000 2.409 57 V HA 0.424 4.544 4.120 0.000 0.000 0.291 57 V C -0.455 175.613 176.094 -0.042 0.000 1.020 57 V CA -0.840 61.435 62.300 -0.042 0.000 0.848 57 V CB 1.343 33.148 31.823 -0.030 0.000 0.990 57 V HN 0.756 nan 8.190 nan 0.000 0.430 58 R N 3.444 123.910 120.500 -0.057 0.000 2.360 58 R HA 0.707 5.047 4.340 0.000 0.000 0.318 58 R C -0.065 176.208 176.300 -0.044 0.000 0.950 58 R CA 0.413 56.481 56.100 -0.052 0.000 0.837 58 R CB 1.453 31.710 30.300 -0.072 0.000 1.165 58 R HN 1.141 nan 8.270 nan 0.000 0.458 59 G N 2.632 111.415 108.800 -0.028 0.000 2.525 59 G HA2 -0.140 3.820 3.960 0.000 0.000 0.685 59 G HA3 -0.140 3.820 3.960 0.000 0.000 0.685 59 G C -1.497 173.398 174.900 -0.008 0.000 1.285 59 G CA -1.006 44.082 45.100 -0.020 0.000 0.849 59 G HN 0.601 nan 8.290 nan 0.000 0.653 60 K N 0.187 120.587 120.400 -0.000 0.000 2.416 60 K HA 0.601 4.921 4.320 0.000 0.000 0.283 60 K C 0.420 177.035 176.600 0.025 0.000 1.037 60 K CA 0.891 57.186 56.287 0.012 0.000 0.995 60 K CB 0.339 32.848 32.500 0.015 0.000 0.938 60 K HN 1.683 nan 8.250 nan 0.000 0.475 61 A N 4.224 127.066 122.820 0.038 0.000 2.574 61 A HA 0.315 4.635 4.320 0.000 0.000 0.297 61 A C -2.122 175.524 177.584 0.102 0.000 1.062 61 A CA -0.735 51.339 52.037 0.061 0.000 0.686 61 A CB 0.703 19.721 19.000 0.029 0.000 1.285 61 A HN 0.711 nan 8.150 nan 0.000 0.403 62 Y N 2.133 122.432 120.300 -0.001 0.000 2.341 62 Y HA 0.715 5.265 4.550 0.000 0.000 0.340 62 Y C -0.679 175.223 175.900 0.003 0.000 0.997 62 Y CA -0.411 57.690 58.100 0.002 0.000 1.149 62 Y CB 0.662 39.125 38.460 0.004 0.000 1.171 62 Y HN 0.531 nan 8.280 nan 0.000 0.494 63 I N 6.522 126.877 120.570 -0.359 0.000 2.465 63 I HA 0.339 4.509 4.170 0.000 0.000 0.291 63 I C -0.983 174.924 176.117 -0.349 0.000 1.014 63 I CA -0.782 60.380 61.300 -0.232 0.000 1.093 63 I CB 2.008 39.927 38.000 -0.135 0.000 1.267 63 I HN 0.549 nan 8.210 nan 0.000 0.431 64 Q N 4.311 123.997 119.800 -0.190 0.000 2.337 64 Q HA 0.607 4.947 4.340 0.000 0.000 0.266 64 Q C -0.507 175.405 176.000 -0.147 0.000 1.023 64 Q CA -0.763 54.943 55.803 -0.161 0.000 0.829 64 Q CB 2.847 31.554 28.738 -0.052 0.000 1.306 64 Q HN 0.772 nan 8.270 nan 0.000 0.449 65 T N -2.611 111.839 114.554 -0.172 0.000 2.831 65 T HA 0.364 4.714 4.350 0.000 0.000 0.287 65 T C 0.755 175.298 174.700 -0.262 0.000 1.070 65 T CA -0.893 61.057 62.100 -0.249 0.000 1.010 65 T CB 1.399 70.125 68.868 -0.237 0.000 1.264 65 T HN 0.626 nan 8.240 nan 0.000 0.532 66 R N -0.427 119.866 120.500 -0.346 0.000 2.185 66 R HA -0.185 4.155 4.340 0.000 0.000 0.247 66 R C 1.550 177.815 176.300 -0.059 0.000 1.159 66 R CA 1.775 57.732 56.100 -0.238 0.000 0.988 66 R CB -0.516 29.630 30.300 -0.257 0.000 0.871 66 R HN 0.660 nan 8.270 nan 0.000 0.458 67 H N -1.627 117.400 119.070 -0.072 0.000 2.548 67 H HA 0.266 4.822 4.556 0.000 0.000 0.268 67 H C 1.175 176.472 175.328 -0.052 0.000 0.975 67 H CA 0.885 56.901 56.048 -0.053 0.000 1.195 67 H CB 0.498 30.233 29.762 -0.045 0.000 1.397 67 H HN 0.475 nan 8.280 nan 0.000 0.572 68 G N -0.411 108.407 108.800 0.029 0.000 2.270 68 G HA2 -0.045 3.915 3.960 0.000 0.000 0.268 68 G HA3 -0.045 3.915 3.960 0.000 0.000 0.268 68 G C -0.993 173.865 174.900 -0.071 0.000 1.312 68 G CA -0.280 44.815 45.100 -0.010 0.000 1.050 68 G HN 0.287 nan 8.290 nan 0.000 0.474 69 V N 0.000 119.856 119.914 -0.097 0.000 2.409 69 V HA 0.000 4.120 4.120 0.000 0.000 0.244 69 V CA 0.000 62.162 62.300 -0.230 0.000 1.235 69 V CB 0.000 31.654 31.823 -0.282 0.000 1.184 69 V HN 0.000 nan 8.190 nan 0.000 0.556