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 2zd0_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 0.000 174.729 174.600 0.216 0.000 1.055 7 S CA 0.000 58.281 58.200 0.135 0.000 1.107 7 S CB 0.000 63.278 63.200 0.129 0.000 0.593 8 D N 2.209 122.730 120.400 0.202 0.000 2.400 8 D HA 0.541 5.181 4.640 0.000 0.000 0.238 8 D C -0.122 176.371 176.300 0.322 0.000 1.157 8 D CA 0.658 54.774 54.000 0.195 0.000 0.889 8 D CB 0.401 41.270 40.800 0.115 0.000 1.199 8 D HN 0.416 nan 8.370 nan 0.000 0.436 9 F N -0.992 119.005 119.950 0.077 0.000 2.662 9 F HA 0.641 5.169 4.527 0.001 0.000 0.312 9 F C -1.446 174.330 175.800 -0.041 0.000 1.113 9 F CA -1.070 56.922 58.000 -0.013 0.000 0.951 9 F CB 0.798 39.784 39.000 -0.024 0.000 1.344 9 F HN 0.042 nan 8.300 nan 0.000 0.462 10 V N 1.755 121.713 119.914 0.073 0.000 2.815 10 V HA 0.709 4.829 4.120 0.000 0.000 0.314 10 V C -0.894 175.282 176.094 0.136 0.000 1.064 10 V CA -0.938 61.355 62.300 -0.012 0.000 0.952 10 V CB 2.036 33.803 31.823 -0.093 0.000 1.020 10 V HN 0.762 nan 8.190 nan 0.000 0.439 11 V N 4.955 124.919 119.914 0.082 0.000 2.444 11 V HA 0.556 4.676 4.120 0.000 0.000 0.294 11 V C -0.600 175.533 176.094 0.066 0.000 1.022 11 V CA -0.311 62.061 62.300 0.120 0.000 0.850 11 V CB 1.544 33.468 31.823 0.169 0.000 0.992 11 V HN 0.665 nan 8.190 nan 0.000 0.426 12 I N 4.883 125.493 120.570 0.067 0.000 2.447 12 I HA 0.492 4.662 4.170 0.000 0.000 0.287 12 I C -0.233 175.932 176.117 0.081 0.000 1.023 12 I CA -0.398 60.935 61.300 0.055 0.000 1.083 12 I CB 1.758 39.770 38.000 0.020 0.000 1.245 12 I HN 0.443 nan 8.210 nan 0.000 0.434 13 K N 5.507 125.982 120.400 0.125 0.000 2.307 13 K HA 0.743 5.063 4.320 0.000 0.000 0.263 13 K C -0.557 176.093 176.600 0.084 0.000 0.973 13 K CA -0.575 55.776 56.287 0.107 0.000 0.846 13 K CB 1.588 34.167 32.500 0.133 0.000 1.100 13 K HN 0.733 nan 8.250 nan 0.000 0.438 14 A N 5.071 127.918 122.820 0.046 0.000 2.450 14 A HA 0.240 4.560 4.320 0.000 0.000 0.255 14 A C 0.523 178.124 177.584 0.028 0.000 1.096 14 A CA -0.229 51.826 52.037 0.030 0.000 0.778 14 A CB 0.021 19.029 19.000 0.013 0.000 1.031 14 A HN 0.907 nan 8.150 nan 0.000 0.494 15 L N 1.480 122.720 121.223 0.029 0.000 2.693 15 L HA 0.235 4.575 4.340 0.000 0.000 0.235 15 L C 0.834 177.710 176.870 0.011 0.000 1.127 15 L CA 0.157 55.010 54.840 0.022 0.000 0.914 15 L CB -0.281 41.800 42.059 0.035 0.000 1.193 15 L HN 0.949 nan 8.230 nan 0.000 0.502 16 E N -1.732 118.472 120.200 0.008 0.000 2.445 16 E HA 0.323 4.673 4.350 0.000 0.000 0.273 16 E C -1.358 175.240 176.600 -0.002 0.000 0.961 16 E CA -0.985 55.416 56.400 0.001 0.000 0.807 16 E CB 1.301 31.001 29.700 -0.000 0.000 1.362 16 E HN -0.212 nan 8.360 nan 0.000 0.453 17 D N -0.113 120.284 120.400 -0.005 0.000 2.362 17 D HA 0.305 4.946 4.640 0.000 0.000 0.242 17 D C 0.727 177.020 176.300 -0.013 0.000 1.132 17 D CA 1.566 55.562 54.000 -0.008 0.000 0.907 17 D CB 0.987 41.782 40.800 -0.008 0.000 1.195 17 D HN 0.826 nan 8.370 nan 0.000 0.429 18 G N 0.603 109.393 108.800 -0.017 0.000 2.246 18 G HA2 -0.228 3.733 3.960 0.000 0.000 0.273 18 G HA3 -0.228 3.733 3.960 0.000 0.000 0.273 18 G C 0.234 175.115 174.900 -0.032 0.000 1.055 18 G CA 0.034 45.118 45.100 -0.026 0.000 0.851 18 G HN 0.435 nan 8.290 nan 0.000 0.500 19 V N 0.019 119.916 119.914 -0.027 0.000 2.637 19 V HA 0.253 4.373 4.120 0.000 0.000 0.296 19 V C 0.771 176.834 176.094 -0.051 0.000 1.046 19 V CA 0.095 62.376 62.300 -0.032 0.000 1.066 19 V CB 1.192 33.005 31.823 -0.017 0.000 0.968 19 V HN 0.492 nan 8.190 nan 0.000 0.483 20 N N 2.706 121.362 118.700 -0.073 0.000 2.392 20 N HA 0.534 5.275 4.740 0.000 0.000 0.283 20 N C -1.112 174.334 175.510 -0.107 0.000 1.003 20 N CA -0.495 52.488 53.050 -0.112 0.000 0.892 20 N CB 2.036 40.426 38.487 -0.162 0.000 1.193 20 N HN 0.446 nan 8.380 nan 0.000 0.487 21 V N 4.097 123.952 119.914 -0.098 0.000 2.328 21 V HA 0.408 4.528 4.120 0.000 0.000 0.278 21 V C -0.181 175.847 176.094 -0.109 0.000 1.021 21 V CA -0.529 61.723 62.300 -0.079 0.000 0.838 21 V CB 0.458 32.259 31.823 -0.037 0.000 0.999 21 V HN 0.566 nan 8.190 nan 0.000 0.447 22 I N 4.122 124.609 120.570 -0.138 0.000 2.362 22 I HA 0.584 4.754 4.170 0.000 0.000 0.289 22 I C 0.855 176.905 176.117 -0.112 0.000 0.994 22 I CA -0.226 60.954 61.300 -0.200 0.000 1.158 22 I CB 1.755 39.585 38.000 -0.284 0.000 1.315 22 I HN 0.658 nan 8.210 nan 0.000 0.451 23 G N 7.318 116.034 108.800 -0.141 0.000 2.319 23 G HA2 0.642 4.602 3.960 0.000 0.000 0.308 23 G HA3 0.642 4.602 3.960 0.000 0.000 0.308 23 G C -0.520 174.300 174.900 -0.134 0.000 1.117 23 G CA -0.471 44.541 45.100 -0.146 0.000 0.903 23 G HN 0.427 nan 8.290 nan 0.000 0.436 24 L N 1.921 123.209 121.223 0.108 0.000 2.343 24 L HA 0.434 4.774 4.340 0.000 0.000 0.275 24 L C 1.076 178.143 176.870 0.329 0.000 1.056 24 L CA -0.995 53.968 54.840 0.204 0.000 0.804 24 L CB 1.676 43.834 42.059 0.165 0.000 1.203 24 L HN 0.606 nan 8.230 nan 0.000 0.440 25 T N -0.535 114.219 114.554 0.334 0.000 2.901 25 T HA 0.182 4.532 4.350 0.000 0.000 0.301 25 T C 0.084 174.893 174.700 0.181 0.000 1.012 25 T CA -0.700 61.577 62.100 0.294 0.000 1.135 25 T CB 0.972 69.962 68.868 0.202 0.000 0.936 25 T HN 0.576 nan 8.240 nan 0.000 0.539 26 R N 1.545 122.131 120.500 0.144 0.000 2.340 26 R HA 0.538 4.878 4.340 0.000 0.000 0.300 26 R C 0.570 176.901 176.300 0.053 0.000 1.069 26 R CA 0.651 56.801 56.100 0.084 0.000 0.984 26 R CB -0.211 30.118 30.300 0.048 0.000 1.003 26 R HN 1.151 nan 8.270 nan 0.000 0.459 27 G N 1.396 110.220 108.800 0.040 0.000 2.346 27 G HA2 0.047 4.007 3.960 0.000 0.000 0.294 27 G HA3 0.047 4.007 3.960 0.000 0.000 0.294 27 G C 0.039 174.956 174.900 0.029 0.000 1.294 27 G CA -0.244 44.872 45.100 0.027 0.000 0.962 27 G HN 0.647 nan 8.290 nan 0.000 0.508 28 A N -0.858 121.975 122.820 0.022 0.000 1.940 28 A HA 0.199 4.520 4.320 0.000 0.000 0.219 28 A C 0.967 178.567 177.584 0.027 0.000 1.176 28 A CA 2.470 54.519 52.037 0.020 0.000 0.631 28 A CB -0.413 18.596 19.000 0.015 0.000 0.814 28 A HN 0.616 nan 8.150 nan 0.000 0.446 29 D N -0.221 120.198 120.400 0.032 0.000 2.210 29 D HA 0.487 5.127 4.640 0.000 0.000 0.249 29 D C -0.716 175.616 176.300 0.054 0.000 1.078 29 D CA 0.422 54.444 54.000 0.037 0.000 0.875 29 D CB 1.272 42.091 40.800 0.031 0.000 1.175 29 D HN 0.038 nan 8.370 nan 0.000 0.440 30 T N 2.989 117.577 114.554 0.056 0.000 2.833 30 T HA 0.590 4.941 4.350 0.000 0.000 0.297 30 T C -0.017 174.730 174.700 0.079 0.000 1.015 30 T CA -0.885 61.262 62.100 0.077 0.000 0.963 30 T CB 0.814 69.725 68.868 0.072 0.000 0.955 30 T HN 0.417 nan 8.240 nan 0.000 0.449 31 R N 1.668 122.228 120.500 0.099 0.000 2.734 31 R HA 0.665 5.005 4.340 0.000 0.000 0.271 31 R C -1.185 175.201 176.300 0.144 0.000 1.021 31 R CA -1.208 54.940 56.100 0.080 0.000 0.893 31 R CB 1.107 31.408 30.300 0.002 0.000 1.244 31 R HN 0.493 nan 8.270 nan 0.000 0.464 32 F N 1.077 121.049 119.950 0.038 0.000 2.399 32 F HA 0.371 4.898 4.527 -0.000 0.000 0.342 32 F C 0.604 176.428 175.800 0.039 0.000 1.106 32 F CA -0.283 57.712 58.000 -0.007 0.000 1.196 32 F CB 0.916 39.879 39.000 -0.061 0.000 1.163 32 F HN 0.860 nan 8.300 nan 0.000 0.547 33 H N -0.124 119.078 119.070 0.219 0.000 2.750 33 H HA 0.348 4.904 4.556 0.000 0.000 0.263 33 H C -0.578 174.925 175.328 0.291 0.000 0.964 33 H CA 0.211 56.325 56.048 0.110 0.000 1.205 33 H CB -0.092 29.729 29.762 0.099 0.000 1.454 33 H HN 0.806 nan 8.280 nan 0.000 0.503 34 H N -0.439 118.688 119.070 0.095 0.000 3.112 34 H HA 0.480 5.036 4.556 0.000 0.000 0.347 34 H C -1.699 173.652 175.328 0.038 0.000 1.188 34 H CA -0.693 55.440 56.048 0.141 0.000 1.240 34 H CB 2.018 31.826 29.762 0.076 0.000 1.920 34 H HN 0.154 nan 8.280 nan 0.000 0.535 35 S N 3.059 118.442 115.700 -0.529 0.000 2.596 35 S HA 0.296 4.766 4.470 0.000 0.000 0.318 35 S C -1.077 173.205 174.600 -0.530 0.000 1.097 35 S CA -0.674 57.232 58.200 -0.491 0.000 1.080 35 S CB 0.855 63.743 63.200 -0.520 0.000 0.991 35 S HN 0.621 nan 8.310 nan 0.000 0.471 36 E N 3.455 123.542 120.200 -0.190 0.000 2.200 36 E HA 0.344 4.694 4.350 0.000 0.000 0.283 36 E C -0.598 175.967 176.600 -0.057 0.000 1.015 36 E CA -0.379 56.007 56.400 -0.023 0.000 0.819 36 E CB 0.769 30.563 29.700 0.155 0.000 1.081 36 E HN 0.518 nan 8.360 nan 0.000 0.397 37 K N 4.652 125.022 120.400 -0.051 0.000 2.183 37 K HA 0.416 4.736 4.320 0.000 0.000 0.274 37 K C -1.077 175.512 176.600 -0.019 0.000 1.009 37 K CA -0.517 55.742 56.287 -0.047 0.000 0.888 37 K CB 0.504 32.973 32.500 -0.052 0.000 1.078 37 K HN 0.525 nan 8.250 nan 0.000 0.459 38 L N 3.458 124.670 121.223 -0.018 0.000 2.341 38 L HA 0.403 4.743 4.340 0.000 0.000 0.278 38 L C -0.450 176.416 176.870 -0.007 0.000 1.005 38 L CA -1.190 53.646 54.840 -0.006 0.000 0.818 38 L CB 1.786 43.845 42.059 0.000 0.000 1.259 38 L HN 0.643 nan 8.230 nan 0.000 0.418 39 D N 1.831 122.229 120.400 -0.004 0.000 2.387 39 D HA 0.141 4.782 4.640 0.000 0.000 0.251 39 D C 0.088 176.387 176.300 -0.001 0.000 1.141 39 D CA -0.501 53.496 54.000 -0.004 0.000 0.987 39 D CB 0.986 41.783 40.800 -0.004 0.000 1.116 39 D HN 0.207 nan 8.370 nan 0.000 0.491 40 K N 0.325 120.724 120.400 -0.002 0.000 2.530 40 K HA 0.028 4.349 4.320 0.000 0.000 0.280 40 K C 0.943 177.543 176.600 -0.001 0.000 1.004 40 K CA 1.078 57.365 56.287 -0.000 0.000 1.071 40 K CB 0.119 32.617 32.500 -0.002 0.000 0.876 40 K HN 0.692 nan 8.250 nan 0.000 0.487 41 G N 3.318 112.118 108.800 0.001 0.000 2.225 41 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 41 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 41 G C -0.040 174.861 174.900 0.002 0.000 0.988 41 G CA 0.377 45.475 45.100 -0.003 0.000 0.625 41 G HN 0.667 nan 8.290 nan 0.000 0.527 42 E N -0.104 120.100 120.200 0.006 0.000 2.366 42 E HA 0.508 4.859 4.350 0.000 0.000 0.266 42 E C -0.241 176.370 176.600 0.017 0.000 1.051 42 E CA -0.329 56.077 56.400 0.009 0.000 0.884 42 E CB 2.001 31.705 29.700 0.007 0.000 1.006 42 E HN 0.139 nan 8.360 nan 0.000 0.417 43 V N 3.463 123.388 119.914 0.018 0.000 2.540 43 V HA 0.263 4.383 4.120 0.000 0.000 0.302 43 V C -0.809 175.299 176.094 0.023 0.000 1.035 43 V CA -0.811 61.507 62.300 0.029 0.000 0.873 43 V CB 1.522 33.366 31.823 0.035 0.000 0.992 43 V HN 0.428 nan 8.190 nan 0.000 0.428 44 L N 6.234 127.474 121.223 0.028 0.000 2.305 44 L HA 0.666 5.007 4.340 0.000 0.000 0.284 44 L C -0.728 176.161 176.870 0.032 0.000 1.013 44 L CA -0.021 54.831 54.840 0.020 0.000 0.819 44 L CB 1.373 43.441 42.059 0.015 0.000 1.227 44 L HN 0.521 nan 8.230 nan 0.000 0.417 45 I N 5.281 125.860 120.570 0.016 0.000 2.312 45 I HA 0.673 4.843 4.170 0.000 0.000 0.290 45 I C 0.062 176.179 176.117 -0.000 0.000 1.008 45 I CA -0.058 61.260 61.300 0.029 0.000 1.226 45 I CB 1.405 39.376 38.000 -0.049 0.000 1.371 45 I HN 0.666 nan 8.210 nan 0.000 0.468 46 A N 6.057 128.898 122.820 0.036 0.000 2.374 46 A HA 0.691 5.011 4.320 0.000 0.000 0.305 46 A C -0.568 177.003 177.584 -0.023 0.000 1.053 46 A CA -0.659 51.365 52.037 -0.020 0.000 0.726 46 A CB 0.994 19.959 19.000 -0.058 0.000 1.229 46 A HN 0.647 nan 8.150 nan 0.000 0.431 47 Q N 0.707 120.497 119.800 -0.016 0.000 2.260 47 Q HA 0.460 4.800 4.340 0.000 0.000 0.242 47 Q C -1.171 174.779 176.000 -0.084 0.000 0.932 47 Q CA -0.245 55.575 55.803 0.028 0.000 0.891 47 Q CB 1.148 29.931 28.738 0.075 0.000 1.222 47 Q HN 0.659 nan 8.270 nan 0.000 0.453 48 F N 0.952 120.960 119.950 0.097 0.000 2.429 48 F HA 0.191 4.718 4.527 -0.000 0.000 0.348 48 F C 1.043 176.882 175.800 0.064 0.000 1.109 48 F CA 0.171 58.216 58.000 0.075 0.000 1.232 48 F CB 0.949 39.980 39.000 0.052 0.000 1.157 48 F HN 0.473 nan 8.300 nan 0.000 0.564 49 T N -1.819 112.880 114.554 0.243 0.000 2.778 49 T HA 0.259 4.610 4.350 0.000 0.000 0.293 49 T C 0.721 175.461 174.700 0.067 0.000 1.144 49 T CA -0.802 61.379 62.100 0.134 0.000 1.010 49 T CB 1.329 70.271 68.868 0.122 0.000 1.325 49 T HN 0.643 nan 8.240 nan 0.000 0.515 50 E N -0.599 119.583 120.200 -0.029 0.000 2.273 50 E HA -0.243 4.107 4.350 0.000 0.000 0.198 50 E C 1.017 177.402 176.600 -0.359 0.000 1.002 50 E CA 1.637 57.907 56.400 -0.217 0.000 0.828 50 E CB -0.124 29.367 29.700 -0.348 0.000 0.747 50 E HN 0.748 nan 8.360 nan 0.000 0.491 51 H N -2.445 116.628 119.070 0.004 0.000 3.058 51 H HA 0.212 4.768 4.556 0.000 0.000 0.258 51 H C -0.427 174.903 175.328 0.004 0.000 1.015 51 H CA 0.339 56.348 56.048 -0.065 0.000 1.210 51 H CB 1.307 30.952 29.762 -0.195 0.000 1.481 51 H HN -0.138 nan 8.280 nan 0.000 0.492 52 T N 0.246 114.940 114.554 0.233 0.000 2.892 52 T HA 0.155 4.505 4.350 0.000 0.000 0.311 52 T C 0.561 175.475 174.700 0.357 0.000 1.033 52 T CA -0.402 61.912 62.100 0.356 0.000 0.991 52 T CB 1.278 70.368 68.868 0.371 0.000 0.981 52 T HN 0.290 nan 8.240 nan 0.000 0.457 53 S N 1.192 117.080 115.700 0.313 0.000 2.524 53 S HA 0.621 5.092 4.470 0.000 0.000 0.215 53 S C 0.633 175.432 174.600 0.333 0.000 0.986 53 S CA -0.350 58.017 58.200 0.279 0.000 0.911 53 S CB 0.440 63.709 63.200 0.116 0.000 0.805 53 S HN 0.816 nan 8.310 nan 0.000 0.501 54 A N 0.719 123.767 122.820 0.381 0.000 2.549 54 A HA 0.806 5.126 4.320 0.000 0.000 0.297 54 A C -1.383 176.355 177.584 0.257 0.000 1.061 54 A CA -0.745 51.503 52.037 0.352 0.000 0.690 54 A CB 1.132 20.246 19.000 0.190 0.000 1.287 54 A HN 0.368 nan 8.150 nan 0.000 0.402 55 I N 1.293 121.982 120.570 0.198 0.000 2.499 55 I HA 0.402 4.572 4.170 0.000 0.000 0.288 55 I C -0.297 175.841 176.117 0.035 0.000 1.048 55 I CA -0.381 60.947 61.300 0.047 0.000 1.062 55 I CB 2.233 40.180 38.000 -0.088 0.000 1.238 55 I HN 0.670 nan 8.210 nan 0.000 0.426 56 K N 6.213 126.610 120.400 -0.005 0.000 2.274 56 K HA 0.671 4.991 4.320 0.000 0.000 0.262 56 K C -1.457 175.113 176.600 -0.049 0.000 0.961 56 K CA -0.509 55.766 56.287 -0.020 0.000 0.833 56 K CB 1.752 34.235 32.500 -0.028 0.000 1.102 56 K HN 0.384 nan 8.250 nan 0.000 0.436 57 V N 4.640 124.531 119.914 -0.037 0.000 2.472 57 V HA 0.474 4.594 4.120 0.000 0.000 0.290 57 V C -0.181 175.887 176.094 -0.044 0.000 1.037 57 V CA -0.798 61.475 62.300 -0.044 0.000 0.908 57 V CB 1.402 33.207 31.823 -0.031 0.000 0.985 57 V HN 0.763 nan 8.190 nan 0.000 0.454 58 R N 2.845 123.312 120.500 -0.055 0.000 2.513 58 R HA 0.683 5.023 4.340 0.000 0.000 0.301 58 R C -0.179 176.096 176.300 -0.041 0.000 0.968 58 R CA 0.423 56.494 56.100 -0.049 0.000 0.872 58 R CB 1.779 32.038 30.300 -0.068 0.000 1.177 58 R HN 1.204 nan 8.270 nan 0.000 0.444 59 G N 2.576 111.360 108.800 -0.027 0.000 2.570 59 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 59 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 59 G C -1.449 173.447 174.900 -0.007 0.000 1.257 59 G CA -0.922 44.167 45.100 -0.018 0.000 0.846 59 G HN 0.587 nan 8.290 nan 0.000 0.627 60 K N 0.236 120.636 120.400 0.002 0.000 2.339 60 K HA 0.632 4.952 4.320 0.000 0.000 0.286 60 K C 0.428 177.044 176.600 0.027 0.000 1.050 60 K CA 0.608 56.904 56.287 0.014 0.000 0.956 60 K CB 0.564 33.074 32.500 0.017 0.000 0.990 60 K HN 1.408 nan 8.250 nan 0.000 0.475 61 A N 3.839 126.683 122.820 0.040 0.000 2.572 61 A HA 0.337 4.657 4.320 0.000 0.000 0.295 61 A C -2.093 175.556 177.584 0.109 0.000 1.072 61 A CA -0.715 51.361 52.037 0.064 0.000 0.691 61 A CB 0.806 19.826 19.000 0.033 0.000 1.291 61 A HN 0.736 nan 8.150 nan 0.000 0.404 62 Y N 1.759 122.059 120.300 0.000 0.000 2.335 62 Y HA 0.722 5.273 4.550 0.000 0.000 0.339 62 Y C -0.856 175.047 175.900 0.005 0.000 0.987 62 Y CA -0.503 57.600 58.100 0.003 0.000 1.140 62 Y CB 0.720 39.183 38.460 0.005 0.000 1.173 62 Y HN 0.525 nan 8.280 nan 0.000 0.486 63 I N 6.455 126.799 120.570 -0.378 0.000 2.433 63 I HA 0.332 4.502 4.170 0.000 0.000 0.292 63 I C -0.872 175.024 176.117 -0.369 0.000 1.001 63 I CA -0.708 60.443 61.300 -0.249 0.000 1.119 63 I CB 1.950 39.870 38.000 -0.133 0.000 1.289 63 I HN 0.568 nan 8.210 nan 0.000 0.438 64 Q N 4.356 124.033 119.800 -0.204 0.000 2.333 64 Q HA 0.559 4.899 4.340 0.000 0.000 0.267 64 Q C -0.588 175.331 176.000 -0.136 0.000 1.012 64 Q CA -0.681 55.024 55.803 -0.164 0.000 0.824 64 Q CB 2.672 31.379 28.738 -0.052 0.000 1.290 64 Q HN 0.771 nan 8.270 nan 0.000 0.449 65 T N -2.117 112.345 114.554 -0.154 0.000 2.888 65 T HA 0.362 4.712 4.350 0.000 0.000 0.288 65 T C 0.685 175.240 174.700 -0.242 0.000 1.063 65 T CA -0.903 61.069 62.100 -0.215 0.000 1.010 65 T CB 1.438 70.199 68.868 -0.179 0.000 1.214 65 T HN 0.672 nan 8.240 nan 0.000 0.533 66 R N -0.523 119.769 120.500 -0.346 0.000 2.211 66 R HA -0.157 4.183 4.340 0.000 0.000 0.240 66 R C 1.270 177.479 176.300 -0.151 0.000 1.144 66 R CA 1.496 57.422 56.100 -0.289 0.000 0.992 66 R CB -0.416 29.681 30.300 -0.339 0.000 0.869 66 R HN 0.670 nan 8.270 nan 0.000 0.462 67 H N -1.216 117.812 119.070 -0.070 0.000 2.548 67 H HA 0.285 4.841 4.556 0.000 0.000 0.265 67 H C 1.061 176.358 175.328 -0.051 0.000 0.969 67 H CA 0.856 56.873 56.048 -0.052 0.000 1.155 67 H CB 0.599 30.335 29.762 -0.043 0.000 1.394 67 H HN 0.480 nan 8.280 nan 0.000 0.570 68 G N -0.217 108.598 108.800 0.025 0.000 2.331 68 G HA2 -0.080 3.880 3.960 0.000 0.000 0.479 68 G HA3 -0.080 3.880 3.960 0.000 0.000 0.479 68 G C -0.829 174.033 174.900 -0.062 0.000 1.262 68 G CA -0.321 44.774 45.100 -0.008 0.000 1.029 68 G HN 0.323 nan 8.290 nan 0.000 0.487 69 V N 0.000 119.865 119.914 -0.082 0.000 2.409 69 V HA 0.000 4.120 4.120 0.000 0.000 0.244 69 V CA 0.000 62.183 62.300 -0.195 0.000 1.235 69 V CB 0.000 31.692 31.823 -0.219 0.000 1.184 69 V HN 0.000 nan 8.190 nan 0.000 0.556