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 1gtf_1_F DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGK 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 0.000 7 S C 0.000 174.724 174.600 0.207 0.000 0.000 7 S CA 0.000 58.287 58.200 0.145 0.000 0.000 7 S CB 0.000 63.288 63.200 0.147 0.000 0.000 8 D N 2.658 123.189 120.400 0.220 0.000 2.382 8 D HA 0.478 5.118 4.640 0.000 0.000 0.240 8 D C -0.047 176.398 176.300 0.241 0.000 1.146 8 D CA 0.654 54.767 54.000 0.188 0.000 0.897 8 D CB 0.477 41.378 40.800 0.167 0.000 1.197 8 D HN 0.418 nan 8.370 nan 0.000 0.432 9 F N -1.077 118.883 119.950 0.017 0.000 2.620 9 F HA 0.607 5.134 4.527 0.000 0.000 0.320 9 F C -0.743 174.996 175.800 -0.102 0.000 1.069 9 F CA -1.229 56.718 58.000 -0.089 0.000 0.953 9 F CB 0.906 39.867 39.000 -0.065 0.000 1.322 9 F HN 0.094 nan 8.300 nan 0.000 0.479 10 V N -0.076 119.830 119.914 -0.012 0.000 2.769 10 V HA 0.880 5.000 4.120 0.000 0.000 0.312 10 V C -1.315 174.846 176.094 0.112 0.000 1.061 10 V CA -1.007 61.252 62.300 -0.067 0.000 0.931 10 V CB 1.390 33.138 31.823 -0.126 0.000 1.010 10 V HN 0.870 nan 8.190 nan 0.000 0.433 11 V N 4.822 124.788 119.914 0.087 0.000 2.435 11 V HA 0.613 4.733 4.120 0.000 0.000 0.290 11 V C -0.348 175.780 176.094 0.057 0.000 1.030 11 V CA -0.289 62.081 62.300 0.118 0.000 0.881 11 V CB 1.386 33.303 31.823 0.157 0.000 0.983 11 V HN 0.824 nan 8.190 nan 0.000 0.445 12 I N 4.453 125.054 120.570 0.051 0.000 2.478 12 I HA 0.448 4.618 4.170 0.000 0.000 0.287 12 I C -0.268 175.885 176.117 0.060 0.000 1.042 12 I CA -0.310 61.016 61.300 0.043 0.000 1.067 12 I CB 1.771 39.777 38.000 0.009 0.000 1.233 12 I HN 0.482 nan 8.210 nan 0.000 0.431 13 K N 5.493 125.951 120.400 0.097 0.000 2.265 13 K HA 0.768 5.089 4.320 0.000 0.000 0.267 13 K C -0.382 176.258 176.600 0.067 0.000 0.994 13 K CA -0.570 55.765 56.287 0.081 0.000 0.860 13 K CB 1.363 33.924 32.500 0.101 0.000 1.099 13 K HN 0.737 nan 8.250 nan 0.000 0.448 14 A N 5.183 128.023 122.820 0.034 0.000 2.492 14 A HA 0.178 4.498 4.320 0.000 0.000 0.254 14 A C 0.619 178.217 177.584 0.022 0.000 1.091 14 A CA -0.170 51.881 52.037 0.023 0.000 0.768 14 A CB -0.019 18.985 19.000 0.007 0.000 1.028 14 A HN 0.934 nan 8.150 nan 0.000 0.498 15 L N 1.428 122.667 121.223 0.027 0.000 2.607 15 L HA 0.211 4.551 4.340 0.000 0.000 0.228 15 L C 0.772 177.648 176.870 0.009 0.000 1.123 15 L CA 0.289 55.140 54.840 0.019 0.000 0.890 15 L CB -0.387 41.693 42.059 0.035 0.000 1.103 15 L HN 0.952 nan 8.230 nan 0.000 0.468 16 E N -2.236 117.968 120.200 0.007 0.000 2.430 16 E HA 0.290 4.640 4.350 0.000 0.000 0.279 16 E C -1.486 175.113 176.600 -0.002 0.000 1.003 16 E CA -1.001 55.400 56.400 0.002 0.000 0.801 16 E CB 1.075 30.777 29.700 0.003 0.000 1.313 16 E HN -0.233 nan 8.360 nan 0.000 0.459 17 D N -0.044 120.353 120.400 -0.004 0.000 2.382 17 D HA 0.327 4.967 4.640 0.000 0.000 0.240 17 D C 0.979 177.273 176.300 -0.010 0.000 1.146 17 D CA 1.862 55.857 54.000 -0.007 0.000 0.897 17 D CB 0.993 41.789 40.800 -0.007 0.000 1.197 17 D HN 0.853 nan 8.370 nan 0.000 0.432 18 G N 0.281 109.072 108.800 -0.015 0.000 2.136 18 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 18 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 18 G C 0.297 175.181 174.900 -0.027 0.000 0.989 18 G CA 0.079 45.166 45.100 -0.021 0.000 0.682 18 G HN 0.477 nan 8.290 nan 0.000 0.522 19 V N 1.216 121.115 119.914 -0.025 0.000 2.655 19 V HA 0.253 4.374 4.120 0.000 0.000 0.300 19 V C 0.407 176.470 176.094 -0.053 0.000 1.044 19 V CA -0.177 62.104 62.300 -0.031 0.000 1.095 19 V CB 1.166 32.977 31.823 -0.020 0.000 0.952 19 V HN 0.415 nan 8.190 nan 0.000 0.485 20 N N 3.322 121.979 118.700 -0.072 0.000 2.407 20 N HA 0.424 5.164 4.740 0.000 0.000 0.277 20 N C -0.993 174.437 175.510 -0.133 0.000 0.995 20 N CA -0.337 52.645 53.050 -0.114 0.000 0.903 20 N CB 2.150 40.555 38.487 -0.136 0.000 1.218 20 N HN 0.360 nan 8.380 nan 0.000 0.487 21 V N 4.029 123.860 119.914 -0.139 0.000 2.347 21 V HA 0.465 4.585 4.120 0.000 0.000 0.280 21 V C 0.353 176.322 176.094 -0.208 0.000 1.021 21 V CA -0.599 61.617 62.300 -0.139 0.000 0.847 21 V CB 0.895 32.666 31.823 -0.086 0.000 0.990 21 V HN 0.483 nan 8.190 nan 0.000 0.444 22 I N 4.028 124.431 120.570 -0.278 0.000 2.354 22 I HA 0.572 4.742 4.170 0.000 0.000 0.292 22 I C 0.869 176.801 176.117 -0.309 0.000 0.989 22 I CA -0.324 60.722 61.300 -0.424 0.000 1.188 22 I CB 1.790 39.324 38.000 -0.777 0.000 1.342 22 I HN 0.681 nan 8.210 nan 0.000 0.457 23 G N 6.608 115.216 108.800 -0.321 0.000 2.338 23 G HA2 0.611 4.572 3.960 0.000 0.000 0.298 23 G HA3 0.611 4.572 3.960 0.000 0.000 0.298 23 G C -0.920 173.881 174.900 -0.166 0.000 1.140 23 G CA -0.359 44.593 45.100 -0.247 0.000 0.860 23 G HN 0.299 nan 8.290 nan 0.000 0.470 24 L N 1.833 123.150 121.223 0.157 0.000 2.317 24 L HA 0.407 4.747 4.340 0.000 0.000 0.281 24 L C 1.179 178.279 176.870 0.385 0.000 1.024 24 L CA -0.518 54.515 54.840 0.321 0.000 0.810 24 L CB 1.878 44.117 42.059 0.300 0.000 1.240 24 L HN 0.685 nan 8.230 nan 0.000 0.427 25 T N 0.272 115.060 114.554 0.389 0.000 2.940 25 T HA 0.219 4.569 4.350 0.000 0.000 0.309 25 T C 0.323 175.127 174.700 0.173 0.000 1.056 25 T CA -0.588 61.687 62.100 0.292 0.000 1.137 25 T CB 0.482 69.473 68.868 0.205 0.000 0.976 25 T HN 0.571 nan 8.240 nan 0.000 0.547 26 R N 1.440 122.013 120.500 0.122 0.000 2.539 26 R HA 0.531 4.871 4.340 0.000 0.000 0.275 26 R C 0.740 177.059 176.300 0.032 0.000 1.077 26 R CA 0.860 56.997 56.100 0.062 0.000 1.097 26 R CB -0.207 30.105 30.300 0.021 0.000 1.018 26 R HN 1.209 nan 8.270 nan 0.000 0.483 27 G N 0.943 109.755 108.800 0.020 0.000 2.331 27 G HA2 -0.026 3.934 3.960 0.000 0.000 0.479 27 G HA3 -0.026 3.934 3.960 0.000 0.000 0.479 27 G C 0.074 174.982 174.900 0.014 0.000 1.262 27 G CA -0.185 44.920 45.100 0.009 0.000 1.029 27 G HN 0.705 nan 8.290 nan 0.000 0.487 28 A N -0.645 122.180 122.820 0.009 0.000 2.019 28 A HA 0.237 4.558 4.320 0.000 0.000 0.219 28 A C 1.174 178.766 177.584 0.013 0.000 1.164 28 A CA 2.440 54.482 52.037 0.008 0.000 0.644 28 A CB -0.460 18.543 19.000 0.005 0.000 0.805 28 A HN 1.175 nan 8.150 nan 0.000 0.449 29 D N -0.675 119.737 120.400 0.020 0.000 2.181 29 D HA 0.327 4.967 4.640 0.000 0.000 0.248 29 D C -1.290 175.032 176.300 0.037 0.000 1.020 29 D CA -0.007 54.007 54.000 0.023 0.000 0.891 29 D CB 1.379 42.193 40.800 0.023 0.000 1.187 29 D HN -0.063 nan 8.370 nan 0.000 0.443 30 T N 3.917 118.487 114.554 0.027 0.000 2.892 30 T HA 0.453 4.804 4.350 0.000 0.000 0.311 30 T C -0.205 174.502 174.700 0.012 0.000 1.033 30 T CA -0.862 61.264 62.100 0.043 0.000 0.991 30 T CB 0.912 69.800 68.868 0.034 0.000 0.981 30 T HN 0.486 nan 8.240 nan 0.000 0.457 31 R N 1.373 121.909 120.500 0.060 0.000 2.795 31 R HA 0.568 4.908 4.340 0.000 0.000 0.268 31 R C -1.627 174.793 176.300 0.200 0.000 1.041 31 R CA -0.933 55.165 56.100 -0.003 0.000 0.927 31 R CB 0.690 30.991 30.300 0.001 0.000 1.235 31 R HN 0.217 nan 8.270 nan 0.000 0.463 32 F N 2.242 122.224 119.950 0.054 0.000 2.438 32 F HA 0.238 4.765 4.527 0.000 0.000 0.356 32 F C 1.481 177.320 175.800 0.065 0.000 1.099 32 F CA -0.643 57.367 58.000 0.015 0.000 1.185 32 F CB 0.721 39.709 39.000 -0.020 0.000 1.115 32 F HN 0.771 nan 8.300 nan 0.000 0.526 33 H N -0.444 118.780 119.070 0.255 0.000 2.639 33 H HA 0.233 4.790 4.556 0.000 0.000 0.267 33 H C -0.262 175.188 175.328 0.204 0.000 0.958 33 H CA 0.324 56.484 56.048 0.187 0.000 1.221 33 H CB 0.266 30.122 29.762 0.157 0.000 1.446 33 H HN 0.547 nan 8.280 nan 0.000 0.512 34 H N -0.321 118.554 119.070 -0.325 0.000 3.038 34 H HA 0.528 5.084 4.556 0.000 0.000 0.362 34 H C -1.631 173.559 175.328 -0.230 0.000 1.167 34 H CA -0.791 55.146 56.048 -0.185 0.000 1.197 34 H CB 2.210 31.905 29.762 -0.112 0.000 1.840 34 H HN 0.162 nan 8.280 nan 0.000 0.540 35 S N 3.180 118.360 115.700 -0.867 0.000 2.659 35 S HA 0.302 4.773 4.470 0.000 0.000 0.312 35 S C -1.181 172.996 174.600 -0.705 0.000 1.114 35 S CA -0.685 57.138 58.200 -0.628 0.000 1.063 35 S CB 0.774 63.750 63.200 -0.374 0.000 0.996 35 S HN 0.626 nan 8.310 nan 0.000 0.478 36 E N 3.509 123.463 120.200 -0.409 0.000 2.115 36 E HA 0.298 4.648 4.350 0.000 0.000 0.282 36 E C -0.531 176.000 176.600 -0.115 0.000 0.987 36 E CA -0.337 55.968 56.400 -0.159 0.000 0.797 36 E CB 0.748 30.467 29.700 0.032 0.000 1.086 36 E HN 0.550 nan 8.360 nan 0.000 0.397 37 K N 4.920 125.267 120.400 -0.087 0.000 2.234 37 K HA 0.329 4.649 4.320 0.000 0.000 0.282 37 K C -0.858 175.722 176.600 -0.034 0.000 1.039 37 K CA -0.438 55.811 56.287 -0.063 0.000 0.928 37 K CB 0.484 32.951 32.500 -0.055 0.000 1.039 37 K HN 0.545 nan 8.250 nan 0.000 0.470 38 L N 3.961 125.166 121.223 -0.030 0.000 2.341 38 L HA 0.345 4.686 4.340 0.000 0.000 0.278 38 L C -0.271 176.590 176.870 -0.014 0.000 1.005 38 L CA -1.040 53.790 54.840 -0.017 0.000 0.818 38 L CB 1.738 43.789 42.059 -0.013 0.000 1.259 38 L HN 0.700 nan 8.230 nan 0.000 0.418 39 D N 1.801 122.195 120.400 -0.010 0.000 2.432 39 D HA 0.147 4.787 4.640 0.000 0.000 0.258 39 D C -0.093 176.204 176.300 -0.006 0.000 1.146 39 D CA -0.516 53.479 54.000 -0.008 0.000 1.015 39 D CB 1.269 42.064 40.800 -0.008 0.000 1.107 39 D HN 0.282 nan 8.370 nan 0.000 0.529 40 K N -0.162 120.235 120.400 -0.005 0.000 2.472 40 K HA 0.179 4.500 4.320 0.000 0.000 0.280 40 K C 0.883 177.480 176.600 -0.006 0.000 1.028 40 K CA 0.887 57.171 56.287 -0.004 0.000 1.045 40 K CB -0.055 32.442 32.500 -0.005 0.000 0.902 40 K HN 0.593 nan 8.250 nan 0.000 0.478 41 G N 2.855 111.652 108.800 -0.005 0.000 2.217 41 G HA2 -0.267 3.694 3.960 0.000 0.000 0.246 41 G HA3 -0.267 3.694 3.960 0.000 0.000 0.246 41 G C -0.252 174.645 174.900 -0.004 0.000 0.990 41 G CA 0.188 45.283 45.100 -0.008 0.000 0.627 41 G HN 0.682 nan 8.290 nan 0.000 0.522 42 E N -0.027 120.173 120.200 -0.001 0.000 2.383 42 E HA 0.482 4.833 4.350 0.000 0.000 0.264 42 E C -0.180 176.424 176.600 0.007 0.000 1.050 42 E CA -0.179 56.222 56.400 0.000 0.000 0.896 42 E CB 1.901 31.601 29.700 -0.001 0.000 0.982 42 E HN 0.144 nan 8.360 nan 0.000 0.424 43 V N 3.483 123.402 119.914 0.008 0.000 2.540 43 V HA 0.315 4.435 4.120 0.000 0.000 0.302 43 V C -0.783 175.317 176.094 0.010 0.000 1.035 43 V CA -0.818 61.492 62.300 0.017 0.000 0.873 43 V CB 1.576 33.411 31.823 0.020 0.000 0.992 43 V HN 0.419 nan 8.190 nan 0.000 0.428 44 L N 6.252 127.483 121.223 0.014 0.000 2.341 44 L HA 0.724 5.064 4.340 0.000 0.000 0.278 44 L C -0.893 175.987 176.870 0.016 0.000 1.005 44 L CA 0.027 54.871 54.840 0.006 0.000 0.818 44 L CB 1.585 43.644 42.059 0.000 0.000 1.259 44 L HN 0.573 nan 8.230 nan 0.000 0.418 45 I N 5.261 125.833 120.570 0.002 0.000 2.382 45 I HA 0.735 4.905 4.170 0.000 0.000 0.285 45 I C -0.341 175.772 176.117 -0.006 0.000 1.007 45 I CA -0.184 61.128 61.300 0.019 0.000 1.142 45 I CB 1.709 39.675 38.000 -0.056 0.000 1.289 45 I HN 0.728 nan 8.210 nan 0.000 0.453 46 A N 6.006 128.841 122.820 0.026 0.000 2.374 46 A HA 0.696 5.017 4.320 0.000 0.000 0.305 46 A C -0.706 176.847 177.584 -0.052 0.000 1.053 46 A CA -0.617 51.400 52.037 -0.033 0.000 0.726 46 A CB 1.183 20.141 19.000 -0.070 0.000 1.229 46 A HN 0.655 nan 8.150 nan 0.000 0.431 47 Q N 0.593 120.368 119.800 -0.041 0.000 2.260 47 Q HA 0.474 4.814 4.340 0.000 0.000 0.238 47 Q C -1.121 174.782 176.000 -0.160 0.000 0.948 47 Q CA -0.309 55.479 55.803 -0.025 0.000 0.895 47 Q CB 1.035 29.810 28.738 0.061 0.000 1.218 47 Q HN 0.653 nan 8.270 nan 0.000 0.470 48 F N 0.855 120.860 119.950 0.093 0.000 2.459 48 F HA 0.215 4.742 4.527 0.000 0.000 0.346 48 F C 1.011 176.854 175.800 0.072 0.000 1.128 48 F CA 0.154 58.200 58.000 0.076 0.000 1.268 48 F CB 0.908 39.940 39.000 0.053 0.000 1.161 48 F HN 0.491 nan 8.300 nan 0.000 0.583 49 T N -2.080 112.631 114.554 0.262 0.000 2.754 49 T HA 0.245 4.595 4.350 0.000 0.000 0.296 49 T C 0.665 175.429 174.700 0.105 0.000 1.205 49 T CA -0.761 61.435 62.100 0.159 0.000 1.009 49 T CB 1.357 70.316 68.868 0.152 0.000 1.368 49 T HN 0.644 nan 8.240 nan 0.000 0.509 50 E N -0.281 119.942 120.200 0.038 0.000 2.171 50 E HA -0.259 4.092 4.350 0.000 0.000 0.197 50 E C 1.207 177.655 176.600 -0.253 0.000 0.997 50 E CA 1.766 58.092 56.400 -0.124 0.000 0.810 50 E CB -0.183 29.396 29.700 -0.202 0.000 0.738 50 E HN 0.755 nan 8.360 nan 0.000 0.467 51 H N -1.593 117.476 119.070 -0.002 0.000 2.595 51 H HA 0.204 4.761 4.556 0.000 0.000 0.265 51 H C -0.286 175.043 175.328 0.001 0.000 0.953 51 H CA 0.798 56.800 56.048 -0.077 0.000 1.197 51 H CB 1.012 30.641 29.762 -0.222 0.000 1.438 51 H HN -0.111 nan 8.280 nan 0.000 0.531 52 T N 0.020 114.713 114.554 0.232 0.000 2.892 52 T HA 0.196 4.546 4.350 0.000 0.000 0.311 52 T C 0.479 175.398 174.700 0.364 0.000 1.033 52 T CA -0.434 61.881 62.100 0.358 0.000 0.991 52 T CB 1.237 70.334 68.868 0.382 0.000 0.981 52 T HN 0.291 nan 8.240 nan 0.000 0.457 53 S N 1.047 116.932 115.700 0.308 0.000 2.559 53 S HA 0.645 5.116 4.470 0.000 0.000 0.226 53 S C 0.545 175.280 174.600 0.226 0.000 1.000 53 S CA -0.383 57.954 58.200 0.229 0.000 0.948 53 S CB 0.507 63.753 63.200 0.077 0.000 0.870 53 S HN 0.824 nan 8.310 nan 0.000 0.497 54 A N 0.896 123.933 122.820 0.362 0.000 2.549 54 A HA 0.796 5.116 4.320 0.000 0.000 0.297 54 A C -1.341 176.437 177.584 0.324 0.000 1.061 54 A CA -0.751 51.502 52.037 0.360 0.000 0.690 54 A CB 1.100 20.217 19.000 0.194 0.000 1.287 54 A HN 0.374 nan 8.150 nan 0.000 0.402 55 I N 1.181 121.915 120.570 0.273 0.000 2.498 55 I HA 0.441 4.611 4.170 0.000 0.000 0.290 55 I C -0.202 175.940 176.117 0.042 0.000 1.032 55 I CA -0.492 60.856 61.300 0.080 0.000 1.073 55 I CB 2.270 40.247 38.000 -0.039 0.000 1.251 55 I HN 0.689 nan 8.210 nan 0.000 0.426 56 K N 5.238 125.613 120.400 -0.042 0.000 2.221 56 K HA 0.720 5.040 4.320 0.000 0.000 0.258 56 K C -1.501 175.040 176.600 -0.098 0.000 0.944 56 K CA -0.560 55.696 56.287 -0.053 0.000 0.823 56 K CB 1.955 34.409 32.500 -0.077 0.000 1.113 56 K HN 0.378 nan 8.250 nan 0.000 0.431 57 V N 4.505 124.384 119.914 -0.058 0.000 2.448 57 V HA 0.463 4.583 4.120 0.000 0.000 0.295 57 V C -0.479 175.586 176.094 -0.048 0.000 1.025 57 V CA -0.808 61.456 62.300 -0.061 0.000 0.859 57 V CB 1.427 33.227 31.823 -0.038 0.000 0.988 57 V HN 0.731 nan 8.190 nan 0.000 0.431 58 R N 2.929 123.393 120.500 -0.060 0.000 2.439 58 R HA 0.700 5.040 4.340 0.000 0.000 0.310 58 R C 0.018 176.299 176.300 -0.032 0.000 0.955 58 R CA 0.451 56.526 56.100 -0.041 0.000 0.853 58 R CB 1.660 31.927 30.300 -0.054 0.000 1.171 58 R HN 1.154 nan 8.270 nan 0.000 0.449 59 G N 2.489 111.279 108.800 -0.016 0.000 2.479 59 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 59 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 59 G C -1.482 173.418 174.900 0.000 0.000 1.295 59 G CA -0.969 44.125 45.100 -0.009 0.000 0.922 59 G HN 0.530 nan 8.290 nan 0.000 0.582 60 K N 0.332 120.737 120.400 0.007 0.000 2.338 60 K HA 0.612 4.932 4.320 0.000 0.000 0.290 60 K C 0.283 176.901 176.600 0.031 0.000 1.069 60 K CA 0.448 56.747 56.287 0.020 0.000 0.941 60 K CB 0.183 32.695 32.500 0.021 0.000 1.023 60 K HN 1.410 nan 8.250 nan 0.000 0.477 61 A N 4.198 127.044 122.820 0.044 0.000 2.572 61 A HA 0.350 4.671 4.320 0.000 0.000 0.295 61 A C -2.140 175.514 177.584 0.117 0.000 1.072 61 A CA -0.720 51.358 52.037 0.067 0.000 0.691 61 A CB 0.842 19.863 19.000 0.035 0.000 1.291 61 A HN 0.713 nan 8.150 nan 0.000 0.404 62 Y N 1.116 121.415 120.300 -0.003 0.000 2.328 62 Y HA 0.713 5.263 4.550 0.000 0.000 0.337 62 Y C -0.667 175.234 175.900 0.001 0.000 1.008 62 Y CA -0.430 57.671 58.100 0.001 0.000 1.129 62 Y CB 0.949 39.411 38.460 0.003 0.000 1.185 62 Y HN 0.529 nan 8.280 nan 0.000 0.476 63 I N 5.795 126.223 120.570 -0.237 0.000 2.498 63 I HA 0.355 4.526 4.170 0.000 0.000 0.290 63 I C -1.069 174.914 176.117 -0.223 0.000 1.032 63 I CA -0.715 60.501 61.300 -0.141 0.000 1.073 63 I CB 2.106 40.047 38.000 -0.099 0.000 1.251 63 I HN 0.505 nan 8.210 nan 0.000 0.426 64 Q N 4.290 124.026 119.800 -0.107 0.000 2.333 64 Q HA 0.628 4.968 4.340 0.000 0.000 0.267 64 Q C -0.532 175.396 176.000 -0.120 0.000 1.012 64 Q CA -0.749 54.992 55.803 -0.102 0.000 0.824 64 Q CB 2.750 31.479 28.738 -0.015 0.000 1.290 64 Q HN 0.780 nan 8.270 nan 0.000 0.449 65 T N -2.228 112.234 114.554 -0.153 0.000 2.742 65 T HA 0.379 4.729 4.350 0.000 0.000 0.282 65 T C 0.627 175.171 174.700 -0.260 0.000 1.025 65 T CA -0.866 61.088 62.100 -0.243 0.000 1.020 65 T CB 1.367 70.103 68.868 -0.220 0.000 1.317 65 T HN 0.632 nan 8.240 nan 0.000 0.538 66 R N -0.578 119.699 120.500 -0.370 0.000 2.200 66 R HA -0.118 4.222 4.340 0.000 0.000 0.234 66 R C 1.421 177.641 176.300 -0.133 0.000 1.127 66 R CA 1.503 57.434 56.100 -0.282 0.000 0.989 66 R CB -0.386 29.726 30.300 -0.314 0.000 0.869 66 R HN 0.650 nan 8.270 nan 0.000 0.459 67 H N -1.391 117.640 119.070 -0.064 0.000 2.539 67 H HA 0.309 4.865 4.556 0.000 0.000 0.269 67 H C 1.084 176.382 175.328 -0.049 0.000 0.980 67 H CA 0.778 56.798 56.048 -0.047 0.000 1.152 67 H CB 0.640 30.379 29.762 -0.038 0.000 1.407 67 H HN 0.454 nan 8.280 nan 0.000 0.564 68 G N -0.204 108.608 108.800 0.021 0.000 2.342 68 G HA2 -0.133 3.827 3.960 0.000 0.000 0.220 68 G HA3 -0.133 3.827 3.960 0.000 0.000 0.220 68 G C -1.229 173.632 174.900 -0.065 0.000 1.243 68 G CA -0.348 44.744 45.100 -0.013 0.000 1.083 68 G HN 0.128 nan 8.290 nan 0.000 0.500 69 V N 0.547 120.404 119.914 -0.096 0.000 2.612 69 V HA 0.819 4.939 4.120 0.000 0.000 0.301 69 V C 0.316 176.296 176.094 -0.191 0.000 1.046 69 V CA -0.057 62.113 62.300 -0.217 0.000 0.946 69 V CB 1.444 33.099 31.823 -0.280 0.000 1.003 69 V HN 1.018 nan 8.190 nan 0.000 0.459 70 I N 2.268 122.691 120.570 -0.245 0.000 3.006 70 I HA 0.543 4.713 4.170 0.000 0.000 0.306 70 I C -1.004 174.998 176.117 -0.192 0.000 1.250 70 I CA -0.132 61.075 61.300 -0.155 0.000 0.996 70 I CB 2.589 40.541 38.000 -0.080 0.000 1.261 70 I HN 0.704 nan 8.210 nan 0.000 0.442 71 E N 3.611 123.748 120.200 -0.105 0.000 2.234 71 E HA 0.469 4.819 4.350 0.000 0.000 0.266 71 E C -1.185 175.404 176.600 -0.019 0.000 0.877 71 E CA -0.802 55.563 56.400 -0.058 0.000 0.758 71 E CB 1.860 31.562 29.700 0.004 0.000 1.170 71 E HN 0.607 nan 8.360 nan 0.000 0.415 72 S N 2.033 117.728 115.700 -0.007 0.000 2.610 72 S HA 0.444 4.914 4.470 0.000 0.000 0.273 72 S C -0.279 174.328 174.600 0.012 0.000 1.274 72 S CA -0.919 57.281 58.200 0.000 0.000 1.023 72 S CB 0.970 64.168 63.200 -0.004 0.000 0.962 72 S HN 0.481 nan 8.310 nan 0.000 0.523 73 E N 0.445 120.651 120.200 0.010 0.000 2.248 73 E HA 0.634 4.984 4.350 0.000 0.000 0.267 73 E C 0.130 176.736 176.600 0.009 0.000 0.877 73 E CA -1.154 55.254 56.400 0.013 0.000 0.759 73 E CB 0.983 30.691 29.700 0.014 0.000 1.182 73 E HN 0.745 nan 8.360 nan 0.000 0.418 74 G N 1.880 110.685 108.800 0.009 0.000 2.594 74 G HA2 0.065 4.025 3.960 0.000 0.000 0.243 74 G HA3 0.065 4.025 3.960 0.000 0.000 0.243 74 G C -0.088 174.815 174.900 0.006 0.000 1.229 74 G CA -0.534 44.569 45.100 0.005 0.000 0.843 74 G HN 0.437 nan 8.290 nan 0.000 0.578 75 K N 0.000 120.403 120.400 0.006 0.000 2.780 75 K HA 0.000 4.320 4.320 0.000 0.000 0.191 75 K CA 0.000 56.291 56.287 0.007 0.000 0.838 75 K CB 0.000 32.504 32.500 0.007 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543