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 2zcz_1_A DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGKK AAA 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 0.000 174.722 174.600 0.204 0.000 0.000 7 S CA 0.000 58.285 58.200 0.141 0.000 0.000 7 S CB 0.000 63.280 63.200 0.134 0.000 0.000 8 D N 3.029 123.562 120.400 0.222 0.000 2.362 8 D HA 0.554 5.198 4.640 0.006 0.000 0.242 8 D C -0.059 176.401 176.300 0.267 0.000 1.132 8 D CA 0.445 54.567 54.000 0.204 0.000 0.907 8 D CB 0.672 41.599 40.800 0.212 0.000 1.195 8 D HN 0.416 nan 8.370 nan 0.000 0.429 9 F N -1.427 118.536 119.950 0.022 0.000 2.629 9 F HA 0.676 5.207 4.527 0.006 0.000 0.316 9 F C -1.315 174.420 175.800 -0.108 0.000 1.081 9 F CA -1.039 56.908 58.000 -0.089 0.000 0.954 9 F CB 0.878 39.841 39.000 -0.062 0.000 1.337 9 F HN 0.021 nan 8.300 nan 0.000 0.474 10 V N 1.836 121.739 119.914 -0.019 0.000 2.769 10 V HA 0.648 4.772 4.120 0.006 0.000 0.312 10 V C -0.793 175.356 176.094 0.093 0.000 1.061 10 V CA -0.965 61.283 62.300 -0.088 0.000 0.931 10 V CB 1.812 33.549 31.823 -0.143 0.000 1.010 10 V HN 0.781 nan 8.190 nan 0.000 0.433 11 V N 5.079 125.031 119.914 0.063 0.000 2.417 11 V HA 0.560 4.684 4.120 0.006 0.000 0.291 11 V C -0.444 175.682 176.094 0.053 0.000 1.024 11 V CA -0.313 62.054 62.300 0.113 0.000 0.861 11 V CB 1.507 33.422 31.823 0.153 0.000 0.985 11 V HN 0.683 nan 8.190 nan 0.000 0.436 12 I N 4.718 125.324 120.570 0.060 0.000 2.447 12 I HA 0.471 4.644 4.170 0.006 0.000 0.287 12 I C -0.318 175.846 176.117 0.079 0.000 1.023 12 I CA -0.488 60.840 61.300 0.048 0.000 1.083 12 I CB 1.876 39.886 38.000 0.017 0.000 1.245 12 I HN 0.513 nan 8.210 nan 0.000 0.434 13 K N 5.627 126.101 120.400 0.124 0.000 2.265 13 K HA 0.775 5.099 4.320 0.006 0.000 0.267 13 K C -0.465 176.186 176.600 0.085 0.000 0.994 13 K CA -0.443 55.911 56.287 0.111 0.000 0.860 13 K CB 1.489 34.076 32.500 0.145 0.000 1.099 13 K HN 0.688 nan 8.250 nan 0.000 0.448 14 A N 4.944 127.793 122.820 0.048 0.000 2.450 14 A HA 0.280 4.603 4.320 0.006 0.000 0.255 14 A C 0.269 177.871 177.584 0.031 0.000 1.096 14 A CA -0.333 51.723 52.037 0.032 0.000 0.778 14 A CB -0.018 18.991 19.000 0.015 0.000 1.031 14 A HN 0.928 nan 8.150 nan 0.000 0.494 15 L N 1.441 122.682 121.223 0.031 0.000 2.808 15 L HA 0.253 4.597 4.340 0.006 0.000 0.246 15 L C 0.684 177.562 176.870 0.012 0.000 1.153 15 L CA 0.135 54.989 54.840 0.024 0.000 0.956 15 L CB -0.307 41.775 42.059 0.038 0.000 1.270 15 L HN 0.968 nan 8.230 nan 0.000 0.528 16 E N -2.090 118.115 120.200 0.008 0.000 2.458 16 E HA 0.325 4.679 4.350 0.006 0.000 0.278 16 E C -1.464 175.135 176.600 -0.002 0.000 1.004 16 E CA -0.994 55.407 56.400 0.002 0.000 0.823 16 E CB 1.229 30.929 29.700 -0.000 0.000 1.396 16 E HN -0.211 nan 8.360 nan 0.000 0.463 17 D N -0.300 120.097 120.400 -0.005 0.000 2.339 17 D HA 0.338 4.981 4.640 0.006 0.000 0.245 17 D C 0.833 177.125 176.300 -0.012 0.000 1.115 17 D CA 1.314 55.309 54.000 -0.007 0.000 0.917 17 D CB 1.142 41.938 40.800 -0.007 0.000 1.192 17 D HN 0.854 nan 8.370 nan 0.000 0.428 18 G N 0.260 109.050 108.800 -0.016 0.000 2.160 18 G HA2 -0.248 3.716 3.960 0.006 0.000 0.251 18 G HA3 -0.248 3.716 3.960 0.006 0.000 0.251 18 G C 0.318 175.198 174.900 -0.032 0.000 1.008 18 G CA 0.091 45.176 45.100 -0.025 0.000 0.724 18 G HN 0.453 nan 8.290 nan 0.000 0.514 19 V N 0.142 120.041 119.914 -0.026 0.000 2.673 19 V HA 0.219 4.343 4.120 0.006 0.000 0.303 19 V C 0.767 176.833 176.094 -0.048 0.000 1.046 19 V CA 0.432 62.714 62.300 -0.030 0.000 1.126 19 V CB 1.034 32.849 31.823 -0.015 0.000 0.934 19 V HN 0.475 nan 8.190 nan 0.000 0.487 20 N N 2.755 121.415 118.700 -0.068 0.000 2.407 20 N HA 0.533 5.277 4.740 0.006 0.000 0.277 20 N C -1.108 174.345 175.510 -0.096 0.000 0.995 20 N CA -0.490 52.499 53.050 -0.102 0.000 0.903 20 N CB 2.021 40.418 38.487 -0.150 0.000 1.218 20 N HN 0.453 nan 8.380 nan 0.000 0.487 21 V N 4.160 124.023 119.914 -0.085 0.000 2.347 21 V HA 0.397 4.521 4.120 0.006 0.000 0.280 21 V C -0.326 175.716 176.094 -0.086 0.000 1.021 21 V CA -0.592 61.670 62.300 -0.063 0.000 0.847 21 V CB 0.757 32.565 31.823 -0.024 0.000 0.990 21 V HN 0.564 nan 8.190 nan 0.000 0.444 22 I N 4.406 124.914 120.570 -0.103 0.000 2.362 22 I HA 0.486 4.660 4.170 0.006 0.000 0.289 22 I C 0.795 176.870 176.117 -0.070 0.000 0.994 22 I CA -0.152 61.060 61.300 -0.146 0.000 1.158 22 I CB 1.455 39.325 38.000 -0.216 0.000 1.315 22 I HN 0.655 nan 8.210 nan 0.000 0.451 23 G N 7.230 115.963 108.800 -0.111 0.000 2.325 23 G HA2 0.620 4.584 3.960 0.006 0.000 0.298 23 G HA3 0.620 4.584 3.960 0.006 0.000 0.298 23 G C -0.428 174.376 174.900 -0.160 0.000 1.134 23 G CA -0.442 44.572 45.100 -0.144 0.000 0.876 23 G HN 0.480 nan 8.290 nan 0.000 0.452 24 L N 1.802 123.095 121.223 0.116 0.000 2.334 24 L HA 0.448 4.792 4.340 0.006 0.000 0.275 24 L C 1.028 178.105 176.870 0.345 0.000 1.036 24 L CA -1.031 53.936 54.840 0.211 0.000 0.807 24 L CB 1.846 44.007 42.059 0.171 0.000 1.231 24 L HN 0.621 nan 8.230 nan 0.000 0.438 25 T N -0.658 114.098 114.554 0.337 0.000 2.870 25 T HA 0.161 4.515 4.350 0.006 0.000 0.300 25 T C 0.154 174.949 174.700 0.158 0.000 0.989 25 T CA -0.675 61.592 62.100 0.278 0.000 1.139 25 T CB 0.792 69.774 68.868 0.190 0.000 0.920 25 T HN 0.582 nan 8.240 nan 0.000 0.537 26 R N 1.880 122.449 120.500 0.115 0.000 2.401 26 R HA 0.500 4.844 4.340 0.006 0.000 0.299 26 R C 0.644 176.957 176.300 0.022 0.000 1.064 26 R CA 0.813 56.943 56.100 0.051 0.000 1.000 26 R CB -0.488 29.816 30.300 0.007 0.000 0.973 26 R HN 1.115 nan 8.270 nan 0.000 0.438 27 G N 1.494 110.305 108.800 0.018 0.000 2.350 27 G HA2 0.126 4.090 3.960 0.006 0.000 0.282 27 G HA3 0.126 4.090 3.960 0.006 0.000 0.282 27 G C -0.070 174.837 174.900 0.012 0.000 1.314 27 G CA -0.226 44.878 45.100 0.006 0.000 0.915 27 G HN 0.601 nan 8.290 nan 0.000 0.499 28 A N -0.934 121.892 122.820 0.008 0.000 1.972 28 A HA 0.197 4.520 4.320 0.006 0.000 0.219 28 A C 0.841 178.435 177.584 0.017 0.000 1.169 28 A CA 2.240 54.283 52.037 0.010 0.000 0.635 28 A CB -0.401 18.602 19.000 0.006 0.000 0.810 28 A HN 0.570 nan 8.150 nan 0.000 0.446 29 D N -0.627 119.787 120.400 0.023 0.000 2.181 29 D HA 0.467 5.111 4.640 0.006 0.000 0.248 29 D C -0.862 175.465 176.300 0.045 0.000 1.020 29 D CA 0.183 54.200 54.000 0.029 0.000 0.891 29 D CB 1.411 42.226 40.800 0.025 0.000 1.187 29 D HN -0.021 nan 8.370 nan 0.000 0.443 30 T N 1.764 116.348 114.554 0.050 0.000 2.833 30 T HA 0.512 4.866 4.350 0.006 0.000 0.297 30 T C 0.073 174.819 174.700 0.076 0.000 1.015 30 T CA -0.885 61.258 62.100 0.072 0.000 0.963 30 T CB 0.965 69.873 68.868 0.067 0.000 0.955 30 T HN 0.354 nan 8.240 nan 0.000 0.449 31 R N 1.446 122.001 120.500 0.092 0.000 2.836 31 R HA 0.740 5.084 4.340 0.006 0.000 0.269 31 R C -0.866 175.517 176.300 0.137 0.000 1.010 31 R CA -1.257 54.888 56.100 0.074 0.000 0.930 31 R CB 1.193 31.487 30.300 -0.009 0.000 1.218 31 R HN 0.515 nan 8.270 nan 0.000 0.473 32 F N 0.864 120.836 119.950 0.036 0.000 2.427 32 F HA 0.320 4.850 4.527 0.006 0.000 0.352 32 F C 0.692 176.509 175.800 0.027 0.000 1.100 32 F CA -0.367 57.624 58.000 -0.015 0.000 1.191 32 F CB 0.806 39.772 39.000 -0.058 0.000 1.128 32 F HN 0.839 nan 8.300 nan 0.000 0.533 33 H N 0.229 119.403 119.070 0.172 0.000 2.654 33 H HA 0.323 4.883 4.556 0.006 0.000 0.264 33 H C -0.483 174.989 175.328 0.241 0.000 0.954 33 H CA 0.375 56.472 56.048 0.082 0.000 1.199 33 H CB -0.113 29.708 29.762 0.098 0.000 1.446 33 H HN 0.792 nan 8.280 nan 0.000 0.516 34 H N -0.365 118.698 119.070 -0.012 0.000 3.085 34 H HA 0.482 5.042 4.556 0.006 0.000 0.356 34 H C -1.634 173.750 175.328 0.093 0.000 1.178 34 H CA -0.744 55.371 56.048 0.113 0.000 1.214 34 H CB 2.078 31.887 29.762 0.079 0.000 1.881 34 H HN 0.164 nan 8.280 nan 0.000 0.538 35 S N 3.273 118.702 115.700 -0.452 0.000 2.659 35 S HA 0.335 4.809 4.470 0.006 0.000 0.312 35 S C -1.110 173.168 174.600 -0.538 0.000 1.114 35 S CA -0.701 57.246 58.200 -0.422 0.000 1.063 35 S CB 0.888 63.845 63.200 -0.405 0.000 0.996 35 S HN 0.632 nan 8.310 nan 0.000 0.478 36 E N 3.588 123.651 120.200 -0.228 0.000 2.134 36 E HA 0.367 4.720 4.350 0.006 0.000 0.278 36 E C -0.679 175.886 176.600 -0.058 0.000 0.959 36 E CA -0.423 55.946 56.400 -0.052 0.000 0.783 36 E CB 0.841 30.633 29.700 0.153 0.000 1.095 36 E HN 0.539 nan 8.360 nan 0.000 0.399 37 K N 4.236 124.604 120.400 -0.053 0.000 2.234 37 K HA 0.389 4.713 4.320 0.006 0.000 0.282 37 K C -0.890 175.701 176.600 -0.015 0.000 1.039 37 K CA -0.397 55.864 56.287 -0.043 0.000 0.928 37 K CB 0.503 32.976 32.500 -0.044 0.000 1.039 37 K HN 0.546 nan 8.250 nan 0.000 0.470 38 L N 3.546 124.760 121.223 -0.015 0.000 2.341 38 L HA 0.363 4.707 4.340 0.006 0.000 0.278 38 L C -0.372 176.495 176.870 -0.005 0.000 1.005 38 L CA -1.107 53.731 54.840 -0.003 0.000 0.818 38 L CB 1.773 43.834 42.059 0.003 0.000 1.259 38 L HN 0.650 nan 8.230 nan 0.000 0.418 39 D N 2.194 122.593 120.400 -0.002 0.000 2.348 39 D HA 0.120 4.764 4.640 0.006 0.000 0.249 39 D C 0.087 176.388 176.300 0.001 0.000 1.110 39 D CA -0.402 53.596 54.000 -0.002 0.000 0.967 39 D CB 1.155 41.953 40.800 -0.002 0.000 1.139 39 D HN 0.207 nan 8.370 nan 0.000 0.466 40 K N 0.322 120.722 120.400 -0.000 0.000 2.511 40 K HA 0.059 4.383 4.320 0.006 0.000 0.280 40 K C 0.896 177.497 176.600 0.001 0.000 1.008 40 K CA 0.973 57.261 56.287 0.002 0.000 1.050 40 K CB 0.202 32.702 32.500 -0.001 0.000 0.889 40 K HN 0.675 nan 8.250 nan 0.000 0.484 41 G N 3.258 112.060 108.800 0.003 0.000 2.234 41 G HA2 -0.274 3.690 3.960 0.006 0.000 0.260 41 G HA3 -0.274 3.690 3.960 0.006 0.000 0.260 41 G C -0.024 174.879 174.900 0.005 0.000 0.987 41 G CA 0.453 45.553 45.100 0.000 0.000 0.625 41 G HN 0.693 nan 8.290 nan 0.000 0.532 42 E N -0.240 119.965 120.200 0.008 0.000 2.392 42 E HA 0.502 4.856 4.350 0.006 0.000 0.259 42 E C -0.195 176.417 176.600 0.020 0.000 1.108 42 E CA -0.157 56.250 56.400 0.011 0.000 0.916 42 E CB 1.845 31.551 29.700 0.009 0.000 0.989 42 E HN 0.156 nan 8.360 nan 0.000 0.432 43 V N 2.693 122.619 119.914 0.022 0.000 2.656 43 V HA 0.333 4.457 4.120 0.006 0.000 0.307 43 V C -0.941 175.170 176.094 0.027 0.000 1.051 43 V CA -0.844 61.476 62.300 0.033 0.000 0.893 43 V CB 1.742 33.587 31.823 0.037 0.000 0.999 43 V HN 0.407 nan 8.190 nan 0.000 0.426 44 L N 5.811 127.054 121.223 0.032 0.000 2.356 44 L HA 0.726 5.070 4.340 0.006 0.000 0.277 44 L C -1.037 175.854 176.870 0.035 0.000 0.996 44 L CA -0.020 54.835 54.840 0.025 0.000 0.822 44 L CB 1.607 43.678 42.059 0.021 0.000 1.256 44 L HN 0.566 nan 8.230 nan 0.000 0.413 45 I N 5.500 126.084 120.570 0.023 0.000 2.359 45 I HA 0.711 4.885 4.170 0.006 0.000 0.284 45 I C -0.066 176.057 176.117 0.011 0.000 1.018 45 I CA -0.068 61.257 61.300 0.043 0.000 1.173 45 I CB 1.453 39.437 38.000 -0.026 0.000 1.326 45 I HN 0.675 nan 8.210 nan 0.000 0.462 46 A N 5.813 128.655 122.820 0.037 0.000 2.355 46 A HA 0.752 5.076 4.320 0.006 0.000 0.317 46 A C -0.534 177.031 177.584 -0.033 0.000 1.094 46 A CA -0.625 51.400 52.037 -0.020 0.000 0.764 46 A CB 1.067 20.035 19.000 -0.054 0.000 1.230 46 A HN 0.636 nan 8.150 nan 0.000 0.448 47 Q N 0.553 120.337 119.800 -0.028 0.000 2.221 47 Q HA 0.500 4.844 4.340 0.006 0.000 0.242 47 Q C -1.172 174.759 176.000 -0.116 0.000 0.940 47 Q CA -0.358 55.446 55.803 0.002 0.000 0.896 47 Q CB 1.193 29.971 28.738 0.066 0.000 1.226 47 Q HN 0.660 nan 8.270 nan 0.000 0.463 48 F N 0.716 120.728 119.950 0.103 0.000 2.410 48 F HA 0.268 4.798 4.527 0.005 0.000 0.334 48 F C 1.033 176.878 175.800 0.076 0.000 1.134 48 F CA 0.151 58.201 58.000 0.083 0.000 1.227 48 F CB 1.025 40.060 39.000 0.057 0.000 1.194 48 F HN 0.522 nan 8.300 nan 0.000 0.571 49 T N -2.429 112.288 114.554 0.273 0.000 2.731 49 T HA 0.284 4.638 4.350 0.006 0.000 0.300 49 T C 0.495 175.256 174.700 0.101 0.000 1.283 49 T CA -0.843 61.355 62.100 0.162 0.000 1.005 49 T CB 1.162 70.122 68.868 0.153 0.000 1.420 49 T HN 0.553 nan 8.240 nan 0.000 0.503 50 E N -0.306 119.913 120.200 0.032 0.000 2.209 50 E HA -0.173 4.180 4.350 0.006 0.000 0.196 50 E C 1.181 177.612 176.600 -0.283 0.000 0.993 50 E CA 1.576 57.895 56.400 -0.135 0.000 0.819 50 E CB -0.226 29.335 29.700 -0.232 0.000 0.745 50 E HN 0.657 nan 8.360 nan 0.000 0.477 51 H N -1.626 117.440 119.070 -0.005 0.000 2.750 51 H HA 0.172 4.732 4.556 0.006 0.000 0.263 51 H C -0.233 175.087 175.328 -0.012 0.000 0.964 51 H CA 0.487 56.488 56.048 -0.079 0.000 1.205 51 H CB 1.076 30.706 29.762 -0.220 0.000 1.454 51 H HN -0.151 nan 8.280 nan 0.000 0.503 52 T N -0.013 114.674 114.554 0.221 0.000 2.864 52 T HA 0.206 4.560 4.350 0.006 0.000 0.299 52 T C 0.403 175.326 174.700 0.372 0.000 1.011 52 T CA -0.471 61.848 62.100 0.364 0.000 0.975 52 T CB 1.311 70.424 68.868 0.409 0.000 0.962 52 T HN 0.274 nan 8.240 nan 0.000 0.448 53 S N 0.952 116.835 115.700 0.305 0.000 2.559 53 S HA 0.670 5.144 4.470 0.006 0.000 0.226 53 S C 0.451 175.158 174.600 0.179 0.000 1.000 53 S CA -0.316 57.999 58.200 0.193 0.000 0.948 53 S CB 0.496 63.728 63.200 0.054 0.000 0.870 53 S HN 0.883 nan 8.310 nan 0.000 0.497 54 A N 0.800 123.834 122.820 0.357 0.000 2.589 54 A HA 0.775 5.099 4.320 0.006 0.000 0.296 54 A C -1.515 176.261 177.584 0.319 0.000 1.062 54 A CA -0.705 51.540 52.037 0.347 0.000 0.686 54 A CB 1.004 20.106 19.000 0.170 0.000 1.282 54 A HN 0.376 nan 8.150 nan 0.000 0.404 55 I N 1.380 122.113 120.570 0.272 0.000 2.499 55 I HA 0.419 4.593 4.170 0.006 0.000 0.288 55 I C -0.260 175.897 176.117 0.067 0.000 1.048 55 I CA -0.411 60.954 61.300 0.108 0.000 1.062 55 I CB 2.259 40.251 38.000 -0.013 0.000 1.238 55 I HN 0.681 nan 8.210 nan 0.000 0.426 56 K N 5.739 126.151 120.400 0.021 0.000 2.221 56 K HA 0.729 5.053 4.320 0.006 0.000 0.258 56 K C -1.529 175.050 176.600 -0.035 0.000 0.944 56 K CA -0.540 55.745 56.287 -0.004 0.000 0.823 56 K CB 1.921 34.410 32.500 -0.018 0.000 1.113 56 K HN 0.388 nan 8.250 nan 0.000 0.431 57 V N 4.861 124.757 119.914 -0.030 0.000 2.409 57 V HA 0.415 4.538 4.120 0.006 0.000 0.291 57 V C -0.397 175.672 176.094 -0.041 0.000 1.020 57 V CA -0.845 61.432 62.300 -0.039 0.000 0.848 57 V CB 1.351 33.158 31.823 -0.028 0.000 0.990 57 V HN 0.745 nan 8.190 nan 0.000 0.430 58 R N 3.506 123.973 120.500 -0.056 0.000 2.387 58 R HA 0.721 5.065 4.340 0.006 0.000 0.314 58 R C -0.006 176.269 176.300 -0.041 0.000 0.958 58 R CA 0.468 56.537 56.100 -0.052 0.000 0.846 58 R CB 1.546 31.803 30.300 -0.072 0.000 1.147 58 R HN 1.135 nan 8.270 nan 0.000 0.447 59 G N 2.818 111.601 108.800 -0.028 0.000 2.539 59 G HA2 -0.159 3.805 3.960 0.006 0.000 0.686 59 G HA3 -0.159 3.805 3.960 0.006 0.000 0.686 59 G C -1.394 173.502 174.900 -0.007 0.000 1.258 59 G CA -0.904 44.185 45.100 -0.018 0.000 0.846 59 G HN 0.624 nan 8.290 nan 0.000 0.647 60 K N 0.308 120.708 120.400 0.001 0.000 2.436 60 K HA 0.525 4.849 4.320 0.006 0.000 0.282 60 K C 0.350 176.965 176.600 0.025 0.000 1.044 60 K CA 0.681 56.976 56.287 0.014 0.000 1.028 60 K CB 0.099 32.608 32.500 0.015 0.000 0.919 60 K HN 1.642 nan 8.250 nan 0.000 0.474 61 A N 4.560 127.402 122.820 0.037 0.000 2.549 61 A HA 0.301 4.625 4.320 0.006 0.000 0.297 61 A C -2.112 175.531 177.584 0.099 0.000 1.061 61 A CA -0.761 51.311 52.037 0.058 0.000 0.690 61 A CB 0.857 19.873 19.000 0.026 0.000 1.287 61 A HN 0.739 nan 8.150 nan 0.000 0.402 62 Y N 1.967 122.267 120.300 -0.001 0.000 2.335 62 Y HA 0.713 5.266 4.550 0.005 0.000 0.339 62 Y C -0.760 175.141 175.900 0.003 0.000 0.987 62 Y CA -0.516 57.585 58.100 0.002 0.000 1.140 62 Y CB 0.694 39.156 38.460 0.004 0.000 1.173 62 Y HN 0.520 nan 8.280 nan 0.000 0.486 63 I N 6.572 126.876 120.570 -0.444 0.000 2.436 63 I HA 0.331 4.505 4.170 0.006 0.000 0.289 63 I C -0.979 174.896 176.117 -0.402 0.000 1.010 63 I CA -0.741 60.388 61.300 -0.286 0.000 1.098 63 I CB 1.943 39.847 38.000 -0.161 0.000 1.266 63 I HN 0.540 nan 8.210 nan 0.000 0.434 64 Q N 4.572 124.231 119.800 -0.235 0.000 2.333 64 Q HA 0.599 4.943 4.340 0.006 0.000 0.267 64 Q C -0.459 175.444 176.000 -0.162 0.000 1.012 64 Q CA -0.750 54.945 55.803 -0.181 0.000 0.824 64 Q CB 2.745 31.442 28.738 -0.068 0.000 1.290 64 Q HN 0.764 nan 8.270 nan 0.000 0.449 65 T N -2.393 112.056 114.554 -0.176 0.000 2.831 65 T HA 0.359 4.713 4.350 0.006 0.000 0.287 65 T C 0.690 175.239 174.700 -0.251 0.000 1.070 65 T CA -0.901 61.050 62.100 -0.248 0.000 1.010 65 T CB 1.448 70.186 68.868 -0.216 0.000 1.264 65 T HN 0.680 nan 8.240 nan 0.000 0.532 66 R N -0.508 119.786 120.500 -0.345 0.000 2.170 66 R HA -0.171 4.173 4.340 0.006 0.000 0.242 66 R C 1.412 177.647 176.300 -0.109 0.000 1.145 66 R CA 1.709 57.651 56.100 -0.264 0.000 0.984 66 R CB -0.429 29.673 30.300 -0.329 0.000 0.869 66 R HN 0.679 nan 8.270 nan 0.000 0.455 67 H N -1.444 117.587 119.070 -0.065 0.000 2.553 67 H HA 0.321 4.879 4.556 0.004 0.000 0.265 67 H C 0.957 176.257 175.328 -0.047 0.000 0.964 67 H CA 0.837 56.857 56.048 -0.047 0.000 1.156 67 H CB 0.821 30.560 29.762 -0.038 0.000 1.411 67 H HN 0.482 nan 8.280 nan 0.000 0.558 68 G N -0.582 108.240 108.800 0.035 0.000 2.293 68 G HA2 0.011 3.975 3.960 0.006 0.000 0.282 68 G HA3 0.011 3.975 3.960 0.006 0.000 0.282 68 G C -1.613 173.249 174.900 -0.063 0.000 1.299 68 G CA -0.406 44.691 45.100 -0.005 0.000 1.018 68 G HN 0.078 nan 8.290 nan 0.000 0.478 69 V N 0.720 120.587 119.914 -0.079 0.000 2.513 69 V HA 0.721 4.845 4.120 0.006 0.000 0.299 69 V C 0.144 176.140 176.094 -0.162 0.000 1.035 69 V CA -0.552 61.640 62.300 -0.179 0.000 0.889 69 V CB 1.499 33.239 31.823 -0.138 0.000 0.988 69 V HN 0.647 nan 8.190 nan 0.000 0.440 70 I N 3.878 124.306 120.570 -0.236 0.000 2.447 70 I HA 0.473 4.647 4.170 0.006 0.000 0.287 70 I C -0.382 175.620 176.117 -0.192 0.000 1.023 70 I CA -0.311 60.897 61.300 -0.154 0.000 1.083 70 I CB 1.973 39.915 38.000 -0.097 0.000 1.245 70 I HN 0.670 nan 8.210 nan 0.000 0.434 71 E N 5.328 125.484 120.200 -0.072 0.000 2.182 71 E HA 0.336 4.690 4.350 0.006 0.000 0.258 71 E C -0.875 175.751 176.600 0.044 0.000 0.879 71 E CA -0.560 55.863 56.400 0.038 0.000 0.754 71 E CB 1.412 31.230 29.700 0.195 0.000 1.162 71 E HN 0.563 nan 8.360 nan 0.000 0.419 72 S N 4.005 119.730 115.700 0.041 0.000 2.673 72 S HA -0.090 4.383 4.470 0.006 0.000 0.308 72 S C 0.173 174.796 174.600 0.038 0.000 1.246 72 S CA 0.848 59.066 58.200 0.031 0.000 1.077 72 S CB 0.018 63.235 63.200 0.029 0.000 0.814 72 S HN 0.775 nan 8.310 nan 0.000 0.503 73 E N -0.321 119.894 120.200 0.025 0.000 2.971 73 E HA -0.238 4.116 4.350 0.006 0.000 0.278 73 E C 0.528 177.146 176.600 0.029 0.000 1.009 73 E CA 0.639 57.053 56.400 0.023 0.000 0.862 73 E CB -1.650 28.062 29.700 0.020 0.000 1.436 73 E HN 0.820 nan 8.360 nan 0.000 0.434 74 G N -0.305 108.518 108.800 0.038 0.000 3.100 74 G HA2 0.398 4.362 3.960 0.006 0.000 0.174 74 G HA3 0.398 4.362 3.960 0.006 0.000 0.174 74 G C -0.970 173.957 174.900 0.045 0.000 1.136 74 G CA -0.808 44.321 45.100 0.048 0.000 0.881 74 G HN -0.089 nan 8.290 nan 0.000 0.616 75 K N 1.269 121.708 120.400 0.065 0.000 2.270 75 K HA 0.396 4.720 4.320 0.006 0.000 0.276 75 K C -0.581 176.034 176.600 0.026 0.000 1.023 75 K CA 0.207 56.525 56.287 0.052 0.000 0.955 75 K CB 1.076 33.622 32.500 0.077 0.000 0.975 75 K HN 0.369 nan 8.250 nan 0.000 0.471 76 K N 1.333 121.740 120.400 0.011 0.000 2.545 76 K HA 0.562 4.886 4.320 0.006 0.000 0.252 76 K C -1.184 175.415 176.600 -0.001 0.000 0.948 76 K CA -0.652 55.631 56.287 -0.007 0.000 0.827 76 K CB 2.020 34.515 32.500 -0.008 0.000 1.128 76 K HN 0.574 nan 8.250 nan 0.000 0.429 77 A N 1.855 124.671 122.820 -0.006 0.000 2.408 77 A HA 0.735 5.059 4.320 0.006 0.000 0.295 77 A C -0.810 176.774 177.584 0.000 0.000 1.040 77 A CA -0.737 51.302 52.037 0.002 0.000 0.707 77 A CB 1.365 20.374 19.000 0.015 0.000 1.235 77 A HN 0.741 nan 8.150 nan 0.000 0.418 78 A N 1.240 124.062 122.820 0.003 0.000 2.445 78 A HA 0.795 5.119 4.320 0.006 0.000 0.242 78 A C 0.601 178.193 177.584 0.013 0.000 1.075 78 A CA 0.739 52.780 52.037 0.007 0.000 0.777 78 A CB 0.172 19.171 19.000 -0.003 0.000 1.013 78 A HN 2.751 nan 8.150 nan 0.000 0.493 79 A N 0.000 122.834 122.820 0.024 0.000 2.254 79 A HA 0.000 4.324 4.320 0.006 0.000 0.244 79 A CA 0.000 52.051 52.037 0.023 0.000 0.836 79 A CB 0.000 19.011 19.000 0.018 0.000 0.831 79 A HN 0.000 nan 8.150 nan 0.000 0.486