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 1gtn_1_J DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEG 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 0.000 174.730 174.600 0.216 0.000 1.055 7 S CA 0.000 58.283 58.200 0.139 0.000 1.107 7 S CB 0.000 63.284 63.200 0.140 0.000 0.593 8 D N 2.094 122.630 120.400 0.227 0.000 2.357 8 D HA 0.578 5.218 4.640 0.000 0.000 0.242 8 D C -0.168 176.352 176.300 0.366 0.000 1.153 8 D CA 0.506 54.652 54.000 0.244 0.000 0.918 8 D CB 0.550 41.451 40.800 0.169 0.000 1.181 8 D HN 0.418 nan 8.370 nan 0.000 0.435 9 F N -1.212 118.795 119.950 0.095 0.000 2.643 9 F HA 0.580 5.107 4.527 0.000 0.000 0.314 9 F C -0.878 174.908 175.800 -0.023 0.000 1.096 9 F CA -1.273 56.724 58.000 -0.005 0.000 0.953 9 F CB 0.912 39.901 39.000 -0.018 0.000 1.345 9 F HN 0.094 nan 8.300 nan 0.000 0.468 10 V N 0.115 120.035 119.914 0.011 0.000 2.715 10 V HA 0.860 4.981 4.120 0.000 0.000 0.310 10 V C -1.183 174.967 176.094 0.094 0.000 1.054 10 V CA -1.006 61.260 62.300 -0.057 0.000 0.928 10 V CB 1.361 33.133 31.823 -0.085 0.000 1.007 10 V HN 0.849 nan 8.190 nan 0.000 0.437 11 V N 5.308 125.263 119.914 0.069 0.000 2.394 11 V HA 0.551 4.671 4.120 0.000 0.000 0.282 11 V C -0.158 175.975 176.094 0.065 0.000 1.031 11 V CA -0.219 62.149 62.300 0.114 0.000 0.881 11 V CB 1.235 33.145 31.823 0.146 0.000 0.982 11 V HN 0.810 nan 8.190 nan 0.000 0.451 12 I N 5.114 125.721 120.570 0.061 0.000 2.439 12 I HA 0.422 4.592 4.170 0.000 0.000 0.283 12 I C -0.135 176.019 176.117 0.062 0.000 1.023 12 I CA -0.347 60.983 61.300 0.050 0.000 1.100 12 I CB 1.497 39.508 38.000 0.018 0.000 1.238 12 I HN 0.480 nan 8.210 nan 0.000 0.445 13 K N 5.731 126.189 120.400 0.095 0.000 2.240 13 K HA 0.686 5.006 4.320 0.000 0.000 0.271 13 K C -0.282 176.358 176.600 0.067 0.000 1.018 13 K CA -0.529 55.804 56.287 0.077 0.000 0.874 13 K CB 1.407 33.957 32.500 0.083 0.000 1.098 13 K HN 0.700 nan 8.250 nan 0.000 0.458 14 A N 5.662 128.504 122.820 0.036 0.000 2.444 14 A HA 0.161 4.481 4.320 0.000 0.000 0.273 14 A C 0.722 178.320 177.584 0.024 0.000 1.136 14 A CA -0.202 51.851 52.037 0.026 0.000 0.799 14 A CB -0.101 18.905 19.000 0.011 0.000 1.081 14 A HN 0.951 nan 8.150 nan 0.000 0.509 15 L N 1.664 122.906 121.223 0.033 0.000 2.591 15 L HA 0.147 4.487 4.340 0.000 0.000 0.228 15 L C 1.021 177.899 176.870 0.013 0.000 1.133 15 L CA 0.521 55.376 54.840 0.025 0.000 0.880 15 L CB -0.415 41.670 42.059 0.043 0.000 1.033 15 L HN 0.963 nan 8.230 nan 0.000 0.450 16 E N -2.489 117.717 120.200 0.010 0.000 2.447 16 E HA 0.240 4.590 4.350 0.000 0.000 0.279 16 E C -1.477 175.123 176.600 0.000 0.000 1.053 16 E CA -0.978 55.425 56.400 0.004 0.000 0.840 16 E CB 0.933 30.636 29.700 0.005 0.000 1.409 16 E HN -0.240 nan 8.360 nan 0.000 0.461 17 D N -0.149 120.250 120.400 -0.003 0.000 2.382 17 D HA 0.341 4.981 4.640 0.000 0.000 0.240 17 D C 0.893 177.187 176.300 -0.009 0.000 1.146 17 D CA 1.759 55.756 54.000 -0.006 0.000 0.897 17 D CB 0.946 41.742 40.800 -0.006 0.000 1.197 17 D HN 0.844 nan 8.370 nan 0.000 0.432 18 G N 0.485 109.277 108.800 -0.014 0.000 2.179 18 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 18 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 18 G C 0.348 175.233 174.900 -0.026 0.000 1.010 18 G CA 0.125 45.212 45.100 -0.021 0.000 0.736 18 G HN 0.472 nan 8.290 nan 0.000 0.513 19 V N 1.187 121.088 119.914 -0.021 0.000 2.655 19 V HA 0.211 4.331 4.120 0.000 0.000 0.300 19 V C 0.517 176.585 176.094 -0.044 0.000 1.044 19 V CA -0.250 62.035 62.300 -0.026 0.000 1.095 19 V CB 1.013 32.827 31.823 -0.014 0.000 0.952 19 V HN 0.455 nan 8.190 nan 0.000 0.485 20 N N 3.453 122.116 118.700 -0.063 0.000 2.399 20 N HA 0.437 5.177 4.740 0.000 0.000 0.295 20 N C -0.902 174.547 175.510 -0.101 0.000 1.048 20 N CA -0.413 52.579 53.050 -0.096 0.000 0.886 20 N CB 2.154 40.559 38.487 -0.137 0.000 1.185 20 N HN 0.341 nan 8.380 nan 0.000 0.487 21 V N 3.252 123.107 119.914 -0.097 0.000 2.347 21 V HA 0.437 4.557 4.120 0.000 0.000 0.280 21 V C 0.294 176.298 176.094 -0.149 0.000 1.021 21 V CA -0.625 61.616 62.300 -0.098 0.000 0.847 21 V CB 0.628 32.418 31.823 -0.055 0.000 0.990 21 V HN 0.495 nan 8.190 nan 0.000 0.444 22 I N 3.832 124.272 120.570 -0.217 0.000 2.377 22 I HA 0.609 4.779 4.170 0.000 0.000 0.293 22 I C 0.857 176.836 176.117 -0.231 0.000 0.987 22 I CA -0.089 61.000 61.300 -0.352 0.000 1.185 22 I CB 1.792 39.372 38.000 -0.700 0.000 1.341 22 I HN 0.682 nan 8.210 nan 0.000 0.455 23 G N 6.669 115.325 108.800 -0.240 0.000 2.322 23 G HA2 0.626 4.586 3.960 0.000 0.000 0.309 23 G HA3 0.626 4.586 3.960 0.000 0.000 0.309 23 G C -0.786 174.107 174.900 -0.012 0.000 1.121 23 G CA -0.357 44.669 45.100 -0.124 0.000 0.886 23 G HN 0.290 nan 8.290 nan 0.000 0.447 24 L N 1.573 122.936 121.223 0.233 0.000 2.360 24 L HA 0.466 4.806 4.340 0.000 0.000 0.271 24 L C 1.207 178.311 176.870 0.390 0.000 1.057 24 L CA -0.558 54.493 54.840 0.352 0.000 0.803 24 L CB 1.690 43.928 42.059 0.297 0.000 1.207 24 L HN 0.623 nan 8.230 nan 0.000 0.445 25 T N -0.712 114.053 114.554 0.351 0.000 2.884 25 T HA 0.339 4.689 4.350 0.000 0.000 0.298 25 T C 0.169 174.953 174.700 0.140 0.000 0.998 25 T CA -0.781 61.461 62.100 0.237 0.000 1.124 25 T CB 0.628 69.603 68.868 0.178 0.000 0.931 25 T HN 0.559 nan 8.240 nan 0.000 0.531 26 R N 1.481 122.034 120.500 0.088 0.000 2.543 26 R HA 0.521 4.861 4.340 0.000 0.000 0.277 26 R C 0.713 177.020 176.300 0.011 0.000 1.074 26 R CA 0.942 57.067 56.100 0.041 0.000 1.076 26 R CB -0.315 29.985 30.300 -0.002 0.000 0.993 26 R HN 1.186 nan 8.270 nan 0.000 0.459 27 G N 1.250 110.056 108.800 0.010 0.000 2.316 27 G HA2 -0.015 3.945 3.960 0.000 0.000 0.349 27 G HA3 -0.015 3.945 3.960 0.000 0.000 0.349 27 G C -0.005 174.900 174.900 0.009 0.000 1.274 27 G CA -0.208 44.892 45.100 0.001 0.000 1.018 27 G HN 0.690 nan 8.290 nan 0.000 0.486 28 A N -0.916 121.907 122.820 0.005 0.000 2.066 28 A HA 0.293 4.613 4.320 0.000 0.000 0.218 28 A C 0.800 178.390 177.584 0.010 0.000 1.157 28 A CA 2.076 54.117 52.037 0.006 0.000 0.670 28 A CB -0.245 18.756 19.000 0.002 0.000 0.804 28 A HN 0.576 nan 8.150 nan 0.000 0.453 29 D N -0.056 120.353 120.400 0.016 0.000 2.181 29 D HA 0.456 5.096 4.640 0.000 0.000 0.248 29 D C -0.807 175.512 176.300 0.032 0.000 1.020 29 D CA 0.284 54.295 54.000 0.019 0.000 0.891 29 D CB 1.484 42.296 40.800 0.020 0.000 1.187 29 D HN -0.002 nan 8.370 nan 0.000 0.443 30 T N 2.078 116.645 114.554 0.021 0.000 2.833 30 T HA 0.600 4.950 4.350 0.000 0.000 0.297 30 T C 0.219 174.919 174.700 -0.001 0.000 1.015 30 T CA -0.899 61.221 62.100 0.033 0.000 0.963 30 T CB 1.248 70.131 68.868 0.025 0.000 0.955 30 T HN 0.452 nan 8.240 nan 0.000 0.449 31 R N 0.927 121.454 120.500 0.045 0.000 2.781 31 R HA 0.690 5.031 4.340 0.000 0.000 0.268 31 R C -1.701 174.704 176.300 0.176 0.000 1.047 31 R CA -1.051 55.037 56.100 -0.021 0.000 0.925 31 R CB 0.736 31.030 30.300 -0.010 0.000 1.246 31 R HN 0.199 nan 8.270 nan 0.000 0.456 32 F N 1.930 121.915 119.950 0.058 0.000 2.411 32 F HA 0.309 4.837 4.527 0.000 0.000 0.350 32 F C 1.028 176.853 175.800 0.042 0.000 1.114 32 F CA -0.801 57.205 58.000 0.009 0.000 1.135 32 F CB 1.110 40.093 39.000 -0.028 0.000 1.120 32 F HN 0.816 nan 8.300 nan 0.000 0.495 33 H N -0.661 118.565 119.070 0.260 0.000 3.058 33 H HA 0.290 4.846 4.556 0.000 0.000 0.258 33 H C -0.437 175.004 175.328 0.188 0.000 1.015 33 H CA 0.043 56.200 56.048 0.182 0.000 1.210 33 H CB 0.336 30.191 29.762 0.154 0.000 1.481 33 H HN 0.588 nan 8.280 nan 0.000 0.492 34 H N -0.344 118.443 119.070 -0.471 0.000 3.086 34 H HA 0.479 5.035 4.556 0.000 0.000 0.353 34 H C -1.697 173.455 175.328 -0.293 0.000 1.134 34 H CA -0.652 55.231 56.048 -0.276 0.000 1.248 34 H CB 2.007 31.670 29.762 -0.165 0.000 1.878 34 H HN 0.162 nan 8.280 nan 0.000 0.527 35 S N 3.545 118.794 115.700 -0.752 0.000 2.669 35 S HA 0.210 4.680 4.470 0.000 0.000 0.315 35 S C -1.002 173.284 174.600 -0.522 0.000 1.106 35 S CA -0.689 57.210 58.200 -0.502 0.000 1.107 35 S CB 0.618 63.591 63.200 -0.377 0.000 0.990 35 S HN 0.632 nan 8.310 nan 0.000 0.471 36 E N 3.704 123.807 120.200 -0.162 0.000 2.129 36 E HA 0.200 4.550 4.350 0.000 0.000 0.283 36 E C -0.173 176.399 176.600 -0.047 0.000 1.080 36 E CA -0.219 56.193 56.400 0.020 0.000 0.867 36 E CB 0.478 30.267 29.700 0.148 0.000 1.056 36 E HN 0.558 nan 8.360 nan 0.000 0.404 37 K N 4.996 125.363 120.400 -0.055 0.000 2.368 37 K HA 0.212 4.532 4.320 0.000 0.000 0.282 37 K C -0.829 175.758 176.600 -0.022 0.000 1.035 37 K CA -0.243 56.015 56.287 -0.047 0.000 0.973 37 K CB 0.395 32.867 32.500 -0.048 0.000 0.957 37 K HN 0.536 nan 8.250 nan 0.000 0.474 38 L N 4.224 125.434 121.223 -0.021 0.000 2.333 38 L HA 0.337 4.678 4.340 0.000 0.000 0.280 38 L C -0.450 176.414 176.870 -0.010 0.000 1.004 38 L CA -1.093 53.741 54.840 -0.011 0.000 0.820 38 L CB 1.802 43.858 42.059 -0.006 0.000 1.247 38 L HN 0.747 nan 8.230 nan 0.000 0.416 39 D N 2.050 122.446 120.400 -0.007 0.000 2.340 39 D HA 0.130 4.770 4.640 0.000 0.000 0.251 39 D C -0.021 176.278 176.300 -0.003 0.000 1.080 39 D CA -0.476 53.520 54.000 -0.006 0.000 0.971 39 D CB 1.468 42.264 40.800 -0.006 0.000 1.137 39 D HN 0.281 nan 8.370 nan 0.000 0.475 40 K N 0.043 120.441 120.400 -0.003 0.000 2.466 40 K HA 0.149 4.470 4.320 0.000 0.000 0.278 40 K C 0.930 177.529 176.600 -0.003 0.000 1.048 40 K CA 0.925 57.211 56.287 -0.002 0.000 1.088 40 K CB -0.161 32.338 32.500 -0.003 0.000 0.884 40 K HN 0.617 nan 8.250 nan 0.000 0.478 41 G N 3.090 111.889 108.800 -0.002 0.000 2.279 41 G HA2 -0.256 3.705 3.960 0.000 0.000 0.223 41 G HA3 -0.256 3.705 3.960 0.000 0.000 0.223 41 G C -0.240 174.658 174.900 -0.003 0.000 1.015 41 G CA -0.026 45.070 45.100 -0.006 0.000 0.621 41 G HN 0.664 nan 8.290 nan 0.000 0.506 42 E N 0.388 120.588 120.200 0.000 0.000 2.392 42 E HA 0.428 4.778 4.350 0.000 0.000 0.264 42 E C -0.055 176.551 176.600 0.009 0.000 1.024 42 E CA 0.053 56.454 56.400 0.002 0.000 0.903 42 E CB 1.591 31.292 29.700 0.000 0.000 0.963 42 E HN 0.184 nan 8.360 nan 0.000 0.432 43 V N 4.296 124.216 119.914 0.010 0.000 2.459 43 V HA 0.306 4.426 4.120 0.000 0.000 0.295 43 V C -0.589 175.514 176.094 0.015 0.000 1.029 43 V CA -0.795 61.517 62.300 0.019 0.000 0.874 43 V CB 1.414 33.250 31.823 0.022 0.000 0.985 43 V HN 0.429 nan 8.190 nan 0.000 0.438 44 L N 6.393 127.628 121.223 0.019 0.000 2.341 44 L HA 0.727 5.067 4.340 0.000 0.000 0.278 44 L C -0.834 176.051 176.870 0.026 0.000 1.005 44 L CA 0.061 54.908 54.840 0.012 0.000 0.818 44 L CB 1.518 43.579 42.059 0.004 0.000 1.259 44 L HN 0.555 nan 8.230 nan 0.000 0.418 45 I N 5.262 125.842 120.570 0.016 0.000 2.362 45 I HA 0.758 4.928 4.170 0.000 0.000 0.289 45 I C -0.228 175.898 176.117 0.015 0.000 0.994 45 I CA -0.124 61.203 61.300 0.046 0.000 1.158 45 I CB 1.713 39.713 38.000 -0.000 0.000 1.315 45 I HN 0.752 nan 8.210 nan 0.000 0.451 46 A N 6.111 128.961 122.820 0.051 0.000 2.398 46 A HA 0.728 5.048 4.320 0.000 0.000 0.301 46 A C -0.756 176.812 177.584 -0.027 0.000 1.041 46 A CA -0.639 51.387 52.037 -0.019 0.000 0.711 46 A CB 1.177 20.137 19.000 -0.066 0.000 1.240 46 A HN 0.661 nan 8.150 nan 0.000 0.420 47 Q N 0.481 120.261 119.800 -0.034 0.000 2.180 47 Q HA 0.570 4.910 4.340 0.000 0.000 0.241 47 Q C -1.200 174.709 176.000 -0.151 0.000 0.970 47 Q CA -0.461 55.342 55.803 0.001 0.000 0.919 47 Q CB 1.250 30.032 28.738 0.073 0.000 1.222 47 Q HN 0.660 nan 8.270 nan 0.000 0.482 48 F N 0.684 120.688 119.950 0.090 0.000 2.389 48 F HA 0.291 4.818 4.527 0.000 0.000 0.337 48 F C 0.973 176.813 175.800 0.067 0.000 1.112 48 F CA 0.082 58.125 58.000 0.072 0.000 1.192 48 F CB 1.219 40.251 39.000 0.052 0.000 1.185 48 F HN 0.512 nan 8.300 nan 0.000 0.552 49 T N -2.128 112.572 114.554 0.243 0.000 2.696 49 T HA 0.258 4.608 4.350 0.000 0.000 0.291 49 T C 0.731 175.497 174.700 0.110 0.000 1.095 49 T CA -0.702 61.490 62.100 0.154 0.000 1.026 49 T CB 1.308 70.260 68.868 0.140 0.000 1.390 49 T HN 0.653 nan 8.240 nan 0.000 0.513 50 E N -0.365 119.871 120.200 0.061 0.000 2.130 50 E HA -0.254 4.096 4.350 0.000 0.000 0.196 50 E C 1.192 177.652 176.600 -0.233 0.000 0.998 50 E CA 1.826 58.168 56.400 -0.097 0.000 0.806 50 E CB -0.166 29.421 29.700 -0.188 0.000 0.738 50 E HN 0.751 nan 8.360 nan 0.000 0.459 51 H N -1.899 117.166 119.070 -0.008 0.000 2.740 51 H HA 0.253 4.809 4.556 0.000 0.000 0.265 51 H C -0.454 174.857 175.328 -0.028 0.000 0.978 51 H CA 0.537 56.538 56.048 -0.078 0.000 1.198 51 H CB 1.192 30.831 29.762 -0.204 0.000 1.467 51 H HN -0.124 nan 8.280 nan 0.000 0.511 52 T N -0.084 114.582 114.554 0.187 0.000 2.864 52 T HA 0.220 4.570 4.350 0.000 0.000 0.299 52 T C 0.512 175.401 174.700 0.316 0.000 1.011 52 T CA -0.389 61.873 62.100 0.269 0.000 0.975 52 T CB 1.269 70.302 68.868 0.275 0.000 0.962 52 T HN 0.300 nan 8.240 nan 0.000 0.448 53 S N 1.319 117.203 115.700 0.307 0.000 2.603 53 S HA 0.652 5.122 4.470 0.000 0.000 0.232 53 S C 0.444 175.255 174.600 0.352 0.000 1.016 53 S CA -0.234 58.147 58.200 0.301 0.000 0.976 53 S CB 0.501 63.778 63.200 0.128 0.000 0.921 53 S HN 0.833 nan 8.310 nan 0.000 0.516 54 A N 0.819 123.870 122.820 0.384 0.000 2.547 54 A HA 0.777 5.097 4.320 0.000 0.000 0.297 54 A C -1.348 176.389 177.584 0.255 0.000 1.056 54 A CA -0.679 51.575 52.037 0.363 0.000 0.688 54 A CB 1.083 20.218 19.000 0.225 0.000 1.282 54 A HN 0.402 nan 8.150 nan 0.000 0.400 55 I N 1.536 122.224 120.570 0.196 0.000 2.498 55 I HA 0.432 4.602 4.170 0.000 0.000 0.290 55 I C -0.223 175.919 176.117 0.042 0.000 1.032 55 I CA -0.498 60.827 61.300 0.040 0.000 1.073 55 I CB 2.241 40.175 38.000 -0.110 0.000 1.251 55 I HN 0.702 nan 8.210 nan 0.000 0.426 56 K N 6.485 126.879 120.400 -0.010 0.000 2.358 56 K HA 0.603 4.923 4.320 0.000 0.000 0.260 56 K C -1.521 175.041 176.600 -0.064 0.000 0.956 56 K CA -0.501 55.776 56.287 -0.017 0.000 0.834 56 K CB 1.744 34.243 32.500 -0.001 0.000 1.102 56 K HN 0.397 nan 8.250 nan 0.000 0.431 57 V N 4.958 124.852 119.914 -0.034 0.000 2.407 57 V HA 0.386 4.506 4.120 0.000 0.000 0.278 57 V C -0.012 176.061 176.094 -0.035 0.000 1.037 57 V CA -0.691 61.584 62.300 -0.042 0.000 0.900 57 V CB 1.048 32.855 31.823 -0.027 0.000 0.983 57 V HN 0.753 nan 8.190 nan 0.000 0.459 58 R N 3.526 123.997 120.500 -0.049 0.000 2.439 58 R HA 0.694 5.034 4.340 0.000 0.000 0.310 58 R C 0.073 176.357 176.300 -0.027 0.000 0.955 58 R CA 0.559 56.638 56.100 -0.035 0.000 0.853 58 R CB 1.493 31.764 30.300 -0.048 0.000 1.171 58 R HN 1.127 nan 8.270 nan 0.000 0.449 59 G N 2.592 111.384 108.800 -0.013 0.000 2.434 59 G HA2 -0.176 3.784 3.960 0.000 0.000 0.671 59 G HA3 -0.176 3.784 3.960 0.000 0.000 0.671 59 G C -1.428 173.473 174.900 0.002 0.000 1.280 59 G CA -0.829 44.267 45.100 -0.007 0.000 0.975 59 G HN 0.587 nan 8.290 nan 0.000 0.510 60 K N 0.458 120.863 120.400 0.008 0.000 2.262 60 K HA 0.615 4.935 4.320 0.000 0.000 0.288 60 K C 0.332 176.951 176.600 0.032 0.000 1.090 60 K CA 0.519 56.818 56.287 0.020 0.000 0.918 60 K CB -0.122 32.391 32.500 0.021 0.000 1.139 60 K HN 1.280 nan 8.250 nan 0.000 0.462 61 A N 3.881 126.724 122.820 0.040 0.000 2.515 61 A HA 0.376 4.696 4.320 0.000 0.000 0.296 61 A C -2.046 175.598 177.584 0.100 0.000 1.094 61 A CA -0.713 51.363 52.037 0.065 0.000 0.718 61 A CB 0.784 19.807 19.000 0.038 0.000 1.307 61 A HN 0.691 nan 8.150 nan 0.000 0.408 62 Y N 1.236 121.536 120.300 -0.000 0.000 2.335 62 Y HA 0.687 5.237 4.550 0.000 0.000 0.339 62 Y C -0.640 175.262 175.900 0.003 0.000 0.987 62 Y CA -0.355 57.747 58.100 0.003 0.000 1.140 62 Y CB 0.846 39.308 38.460 0.004 0.000 1.173 62 Y HN 0.509 nan 8.280 nan 0.000 0.486 63 I N 6.119 126.574 120.570 -0.192 0.000 2.465 63 I HA 0.360 4.530 4.170 0.000 0.000 0.291 63 I C -1.082 174.935 176.117 -0.166 0.000 1.014 63 I CA -0.801 60.435 61.300 -0.108 0.000 1.093 63 I CB 2.046 39.997 38.000 -0.081 0.000 1.267 63 I HN 0.505 nan 8.210 nan 0.000 0.431 64 Q N 4.372 124.132 119.800 -0.068 0.000 2.337 64 Q HA 0.653 4.993 4.340 0.000 0.000 0.266 64 Q C -0.483 175.451 176.000 -0.110 0.000 1.023 64 Q CA -0.818 54.941 55.803 -0.074 0.000 0.829 64 Q CB 2.827 31.565 28.738 -0.000 0.000 1.306 64 Q HN 0.778 nan 8.270 nan 0.000 0.449 65 T N -2.371 112.098 114.554 -0.143 0.000 2.804 65 T HA 0.381 4.731 4.350 0.000 0.000 0.290 65 T C 0.561 175.109 174.700 -0.255 0.000 1.099 65 T CA -0.894 61.070 62.100 -0.227 0.000 1.011 65 T CB 1.484 70.236 68.868 -0.195 0.000 1.291 65 T HN 0.645 nan 8.240 nan 0.000 0.523 66 R N -0.613 119.668 120.500 -0.365 0.000 2.200 66 R HA -0.104 4.237 4.340 0.000 0.000 0.234 66 R C 1.225 177.427 176.300 -0.163 0.000 1.127 66 R CA 1.432 57.355 56.100 -0.295 0.000 0.989 66 R CB -0.346 29.749 30.300 -0.341 0.000 0.869 66 R HN 0.635 nan 8.270 nan 0.000 0.459 67 H N -1.348 117.688 119.070 -0.058 0.000 2.539 67 H HA 0.322 4.878 4.556 0.000 0.000 0.269 67 H C 1.004 176.306 175.328 -0.043 0.000 0.980 67 H CA 0.711 56.733 56.048 -0.043 0.000 1.152 67 H CB 0.575 30.316 29.762 -0.036 0.000 1.407 67 H HN 0.437 nan 8.280 nan 0.000 0.564 68 G N -0.123 108.690 108.800 0.021 0.000 2.352 68 G HA2 -0.152 3.808 3.960 0.000 0.000 0.324 68 G HA3 -0.152 3.808 3.960 0.000 0.000 0.324 68 G C -1.175 173.693 174.900 -0.053 0.000 1.249 68 G CA -0.406 44.690 45.100 -0.007 0.000 1.053 68 G HN 0.129 nan 8.290 nan 0.000 0.492 69 V N 0.477 120.342 119.914 -0.081 0.000 2.539 69 V HA 0.773 4.893 4.120 0.000 0.000 0.292 69 V C 0.361 176.341 176.094 -0.189 0.000 1.045 69 V CA -0.031 62.152 62.300 -0.195 0.000 0.945 69 V CB 1.358 33.036 31.823 -0.242 0.000 0.993 69 V HN 1.063 nan 8.190 nan 0.000 0.464 70 I N 2.764 123.190 120.570 -0.241 0.000 2.802 70 I HA 0.521 4.691 4.170 0.000 0.000 0.298 70 I C -0.819 175.177 176.117 -0.201 0.000 1.176 70 I CA -0.137 61.064 61.300 -0.165 0.000 1.025 70 I CB 2.473 40.423 38.000 -0.082 0.000 1.243 70 I HN 0.743 nan 8.210 nan 0.000 0.424 71 E N 4.693 124.814 120.200 -0.131 0.000 2.158 71 E HA 0.480 4.830 4.350 0.000 0.000 0.271 71 E C -0.927 175.651 176.600 -0.035 0.000 0.911 71 E CA -0.842 55.506 56.400 -0.086 0.000 0.767 71 E CB 1.521 31.198 29.700 -0.039 0.000 1.120 71 E HN 0.599 nan 8.360 nan 0.000 0.405 72 S N 2.535 118.223 115.700 -0.020 0.000 2.584 72 S HA 0.307 4.778 4.470 0.000 0.000 0.273 72 S C -0.096 174.508 174.600 0.006 0.000 1.311 72 S CA -0.812 57.385 58.200 -0.005 0.000 1.034 72 S CB 1.144 64.340 63.200 -0.005 0.000 0.939 72 S HN 0.469 nan 8.310 nan 0.000 0.513 73 E N 0.551 120.755 120.200 0.006 0.000 2.238 73 E HA 0.538 4.889 4.350 0.000 0.000 0.267 73 E C 0.708 177.313 176.600 0.008 0.000 0.887 73 E CA -1.002 55.404 56.400 0.010 0.000 0.769 73 E CB 1.649 31.355 29.700 0.010 0.000 1.187 73 E HN 0.831 nan 8.360 nan 0.000 0.416 74 G N 0.000 108.805 108.800 0.009 0.000 0.000 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 74 G CA 0.000 45.104 45.100 0.006 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000