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_G DATA FIRST_RESID 6 DATA SEQUENCE NSDFVVIKAL EDGVNVIGLT RGADTRFHHS EKLDKGEVLI AQFTEHTSAI DATA SEQUENCE KVRGKAYIQT RHGVIESEGK 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 6 N HA 0.000 nan 4.740 nan 0.000 0.000 6 N C 0.000 175.560 175.510 0.083 0.000 0.000 6 N CA 0.000 53.085 53.050 0.058 0.000 0.000 6 N CB 0.000 38.517 38.487 0.050 0.000 0.000 7 S N -0.568 115.192 115.700 0.099 0.000 2.634 7 S HA 0.259 4.728 4.470 -0.001 0.000 0.261 7 S C -0.284 174.418 174.600 0.170 0.000 1.271 7 S CA -0.591 57.683 58.200 0.123 0.000 0.985 7 S CB 0.362 63.647 63.200 0.142 0.000 0.968 7 S HN 0.501 nan 8.310 nan 0.000 0.568 8 D N 0.561 121.063 120.400 0.171 0.000 2.361 8 D HA 0.440 5.080 4.640 -0.001 0.000 0.239 8 D C -0.325 176.078 176.300 0.172 0.000 1.200 8 D CA 0.348 54.417 54.000 0.114 0.000 0.915 8 D CB 0.492 41.348 40.800 0.094 0.000 1.170 8 D HN 0.543 nan 8.370 nan 0.000 0.444 9 F N -1.214 118.738 119.950 0.002 0.000 2.643 9 F HA 0.561 5.088 4.527 -0.000 0.000 0.314 9 F C -1.011 174.725 175.800 -0.106 0.000 1.096 9 F CA -1.267 56.674 58.000 -0.098 0.000 0.953 9 F CB 0.864 39.822 39.000 -0.070 0.000 1.345 9 F HN 0.075 nan 8.300 nan 0.000 0.468 10 V N 0.399 120.358 119.914 0.075 0.000 2.680 10 V HA 0.873 4.993 4.120 -0.001 0.000 0.309 10 V C -1.358 174.834 176.094 0.164 0.000 1.052 10 V CA -0.954 61.354 62.300 0.014 0.000 0.908 10 V CB 1.344 33.111 31.823 -0.093 0.000 1.001 10 V HN 0.880 nan 8.190 nan 0.000 0.431 11 V N 5.793 125.792 119.914 0.141 0.000 2.394 11 V HA 0.584 4.704 4.120 -0.001 0.000 0.282 11 V C -0.209 175.931 176.094 0.078 0.000 1.031 11 V CA -0.231 62.151 62.300 0.137 0.000 0.881 11 V CB 1.216 33.143 31.823 0.172 0.000 0.982 11 V HN 0.824 nan 8.190 nan 0.000 0.451 12 I N 4.724 125.333 120.570 0.065 0.000 2.468 12 I HA 0.433 4.603 4.170 -0.001 0.000 0.285 12 I C -0.252 175.908 176.117 0.071 0.000 1.039 12 I CA -0.337 60.998 61.300 0.059 0.000 1.074 12 I CB 1.719 39.735 38.000 0.027 0.000 1.228 12 I HN 0.496 nan 8.210 nan 0.000 0.436 13 K N 5.489 125.955 120.400 0.109 0.000 2.240 13 K HA 0.747 5.067 4.320 -0.001 0.000 0.271 13 K C -0.248 176.401 176.600 0.082 0.000 1.018 13 K CA -0.554 55.787 56.287 0.090 0.000 0.874 13 K CB 1.321 33.878 32.500 0.094 0.000 1.098 13 K HN 0.715 nan 8.250 nan 0.000 0.458 14 A N 5.553 128.403 122.820 0.050 0.000 2.484 14 A HA 0.157 4.477 4.320 -0.001 0.000 0.268 14 A C 0.590 178.196 177.584 0.036 0.000 1.114 14 A CA -0.150 51.911 52.037 0.040 0.000 0.780 14 A CB -0.153 18.863 19.000 0.027 0.000 1.061 14 A HN 0.955 nan 8.150 nan 0.000 0.505 15 L N 1.734 122.983 121.223 0.043 0.000 2.592 15 L HA 0.185 4.524 4.340 -0.001 0.000 0.227 15 L C 1.025 177.909 176.870 0.023 0.000 1.127 15 L CA 0.373 55.233 54.840 0.034 0.000 0.884 15 L CB -0.397 41.693 42.059 0.051 0.000 1.065 15 L HN 0.971 nan 8.230 nan 0.000 0.457 16 E N -2.316 117.897 120.200 0.021 0.000 2.456 16 E HA 0.259 4.609 4.350 -0.001 0.000 0.278 16 E C -1.452 175.156 176.600 0.013 0.000 1.034 16 E CA -0.954 55.455 56.400 0.015 0.000 0.846 16 E CB 0.982 30.691 29.700 0.015 0.000 1.460 16 E HN -0.246 nan 8.360 nan 0.000 0.463 17 D N -0.501 119.905 120.400 0.010 0.000 2.344 17 D HA 0.358 4.998 4.640 -0.001 0.000 0.244 17 D C 0.787 177.092 176.300 0.009 0.000 1.134 17 D CA 1.455 55.460 54.000 0.008 0.000 0.930 17 D CB 1.029 41.833 40.800 0.006 0.000 1.175 17 D HN 0.828 nan 8.370 nan 0.000 0.437 18 G N 0.106 108.910 108.800 0.007 0.000 2.179 18 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.257 18 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.257 18 G C 0.296 175.201 174.900 0.008 0.000 1.010 18 G CA 0.196 45.299 45.100 0.006 0.000 0.736 18 G HN 0.429 nan 8.290 nan 0.000 0.513 19 V N 0.624 120.544 119.914 0.011 0.000 2.715 19 V HA 0.283 4.403 4.120 -0.001 0.000 0.299 19 V C 0.530 176.630 176.094 0.009 0.000 1.054 19 V CA -0.340 61.968 62.300 0.013 0.000 1.077 19 V CB 1.393 33.227 31.823 0.018 0.000 0.972 19 V HN 0.395 nan 8.190 nan 0.000 0.484 20 N N 2.725 121.431 118.700 0.010 0.000 2.407 20 N HA 0.418 5.158 4.740 -0.001 0.000 0.277 20 N C -1.021 174.487 175.510 -0.002 0.000 0.995 20 N CA -0.274 52.778 53.050 0.003 0.000 0.903 20 N CB 2.041 40.537 38.487 0.015 0.000 1.218 20 N HN 0.384 nan 8.380 nan 0.000 0.487 21 V N 4.708 124.615 119.914 -0.012 0.000 2.311 21 V HA 0.464 4.584 4.120 -0.001 0.000 0.275 21 V C 0.374 176.440 176.094 -0.047 0.000 1.022 21 V CA -0.572 61.714 62.300 -0.022 0.000 0.830 21 V CB 0.556 32.374 31.823 -0.008 0.000 1.012 21 V HN 0.451 nan 8.190 nan 0.000 0.452 22 I N 3.899 124.414 120.570 -0.092 0.000 2.354 22 I HA 0.577 4.746 4.170 -0.001 0.000 0.292 22 I C 0.931 176.894 176.117 -0.256 0.000 0.989 22 I CA -0.346 60.847 61.300 -0.178 0.000 1.188 22 I CB 1.761 39.619 38.000 -0.237 0.000 1.342 22 I HN 0.653 nan 8.210 nan 0.000 0.457 23 G N 6.577 115.190 108.800 -0.312 0.000 2.338 23 G HA2 0.579 4.539 3.960 -0.001 0.000 0.298 23 G HA3 0.579 4.539 3.960 -0.001 0.000 0.298 23 G C -0.802 173.869 174.900 -0.381 0.000 1.140 23 G CA -0.342 44.561 45.100 -0.328 0.000 0.860 23 G HN 0.277 nan 8.290 nan 0.000 0.470 24 L N 1.661 122.809 121.223 -0.125 0.000 2.322 24 L HA 0.419 4.758 4.340 -0.001 0.000 0.279 24 L C 1.223 178.219 176.870 0.210 0.000 1.036 24 L CA -0.531 54.283 54.840 -0.042 0.000 0.807 24 L CB 1.780 43.787 42.059 -0.088 0.000 1.226 24 L HN 0.661 nan 8.230 nan 0.000 0.433 25 T N 0.047 114.761 114.554 0.266 0.000 2.888 25 T HA 0.242 4.592 4.350 -0.001 0.000 0.301 25 T C 0.311 175.080 174.700 0.114 0.000 1.001 25 T CA -0.614 61.624 62.100 0.231 0.000 1.147 25 T CB 0.309 69.288 68.868 0.183 0.000 0.931 25 T HN 0.575 nan 8.240 nan 0.000 0.541 26 R N 1.931 122.472 120.500 0.068 0.000 2.594 26 R HA 0.525 4.864 4.340 -0.001 0.000 0.272 26 R C 0.795 177.094 176.300 -0.001 0.000 1.074 26 R CA 0.962 57.072 56.100 0.016 0.000 1.105 26 R CB -0.285 29.997 30.300 -0.030 0.000 1.008 26 R HN 1.216 nan 8.270 nan 0.000 0.472 27 G N 0.906 109.703 108.800 -0.005 0.000 2.331 27 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.479 27 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.479 27 G C 0.007 174.911 174.900 0.006 0.000 1.262 27 G CA -0.181 44.914 45.100 -0.007 0.000 1.029 27 G HN 0.725 nan 8.290 nan 0.000 0.487 28 A N -0.921 121.903 122.820 0.007 0.000 2.066 28 A HA 0.301 4.621 4.320 -0.001 0.000 0.218 28 A C 0.799 178.396 177.584 0.023 0.000 1.157 28 A CA 2.012 54.056 52.037 0.011 0.000 0.670 28 A CB -0.211 18.794 19.000 0.009 0.000 0.804 28 A HN 0.582 nan 8.150 nan 0.000 0.453 29 D N -0.056 120.364 120.400 0.032 0.000 2.163 29 D HA 0.416 5.056 4.640 -0.001 0.000 0.248 29 D C -0.884 175.455 176.300 0.064 0.000 1.035 29 D CA 0.218 54.246 54.000 0.047 0.000 0.872 29 D CB 1.491 42.321 40.800 0.050 0.000 1.183 29 D HN -0.035 nan 8.370 nan 0.000 0.445 30 T N 2.134 116.734 114.554 0.077 0.000 2.788 30 T HA 0.538 4.887 4.350 -0.001 0.000 0.296 30 T C 0.217 175.008 174.700 0.151 0.000 1.009 30 T CA -0.832 61.328 62.100 0.100 0.000 0.949 30 T CB 0.905 69.823 68.868 0.082 0.000 0.946 30 T HN 0.422 nan 8.240 nan 0.000 0.453 31 R N 0.999 121.615 120.500 0.193 0.000 2.781 31 R HA 0.717 5.056 4.340 -0.001 0.000 0.269 31 R C -1.610 174.903 176.300 0.355 0.000 1.025 31 R CA -1.029 55.252 56.100 0.302 0.000 0.914 31 R CB 0.684 31.114 30.300 0.217 0.000 1.236 31 R HN 0.189 nan 8.270 nan 0.000 0.465 32 F N 2.137 122.118 119.950 0.052 0.000 2.445 32 F HA 0.236 4.763 4.527 -0.001 0.000 0.359 32 F C 1.190 177.016 175.800 0.043 0.000 1.101 32 F CA -0.317 57.686 58.000 0.005 0.000 1.177 32 F CB 0.897 39.884 39.000 -0.021 0.000 1.110 32 F HN 0.832 nan 8.300 nan 0.000 0.522 33 H N -0.485 118.696 119.070 0.184 0.000 2.604 33 H HA 0.255 4.811 4.556 -0.001 0.000 0.273 33 H C -0.212 175.233 175.328 0.196 0.000 0.971 33 H CA 0.254 56.402 56.048 0.166 0.000 1.249 33 H CB 0.230 30.071 29.762 0.132 0.000 1.449 33 H HN 0.567 nan 8.280 nan 0.000 0.512 34 H N -0.278 118.638 119.070 -0.256 0.000 3.038 34 H HA 0.505 5.061 4.556 -0.001 0.000 0.362 34 H C -1.613 173.650 175.328 -0.107 0.000 1.167 34 H CA -0.725 55.260 56.048 -0.106 0.000 1.197 34 H CB 2.178 31.911 29.762 -0.049 0.000 1.840 34 H HN 0.177 nan 8.280 nan 0.000 0.540 35 S N 3.468 118.791 115.700 -0.629 0.000 2.756 35 S HA 0.299 4.768 4.470 -0.001 0.000 0.303 35 S C -1.238 173.080 174.600 -0.470 0.000 1.135 35 S CA -0.728 57.263 58.200 -0.348 0.000 1.066 35 S CB 0.825 63.941 63.200 -0.140 0.000 1.008 35 S HN 0.633 nan 8.310 nan 0.000 0.482 36 E N 3.821 123.915 120.200 -0.176 0.000 2.115 36 E HA 0.347 4.697 4.350 -0.001 0.000 0.282 36 E C -0.663 175.927 176.600 -0.015 0.000 0.987 36 E CA -0.263 56.134 56.400 -0.005 0.000 0.797 36 E CB 0.706 30.515 29.700 0.181 0.000 1.086 36 E HN 0.533 nan 8.360 nan 0.000 0.397 37 K N 4.098 124.488 120.400 -0.018 0.000 2.205 37 K HA 0.388 4.708 4.320 -0.001 0.000 0.279 37 K C -0.586 176.019 176.600 0.008 0.000 1.027 37 K CA -0.488 55.794 56.287 -0.008 0.000 0.932 37 K CB 0.679 33.171 32.500 -0.013 0.000 1.032 37 K HN 0.541 nan 8.250 nan 0.000 0.466 38 L N 3.088 124.317 121.223 0.009 0.000 2.362 38 L HA 0.351 4.691 4.340 -0.001 0.000 0.275 38 L C -0.397 176.480 176.870 0.011 0.000 0.998 38 L CA -1.064 53.783 54.840 0.013 0.000 0.820 38 L CB 1.780 43.849 42.059 0.016 0.000 1.270 38 L HN 0.569 nan 8.230 nan 0.000 0.415 39 D N 1.471 121.876 120.400 0.010 0.000 2.388 39 D HA 0.143 4.782 4.640 -0.001 0.000 0.254 39 D C -0.068 176.238 176.300 0.009 0.000 1.111 39 D CA -0.523 53.481 54.000 0.008 0.000 0.993 39 D CB 1.136 41.940 40.800 0.006 0.000 1.118 39 D HN 0.279 nan 8.370 nan 0.000 0.502 40 K N -0.007 120.398 120.400 0.008 0.000 2.453 40 K HA 0.190 4.510 4.320 -0.001 0.000 0.280 40 K C 0.871 177.474 176.600 0.005 0.000 1.045 40 K CA 0.858 57.149 56.287 0.007 0.000 1.059 40 K CB -0.260 32.243 32.500 0.005 0.000 0.901 40 K HN 0.598 nan 8.250 nan 0.000 0.475 41 G N 2.884 111.688 108.800 0.006 0.000 2.217 41 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.246 41 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.246 41 G C -0.309 174.593 174.900 0.004 0.000 0.990 41 G CA 0.128 45.228 45.100 0.001 0.000 0.627 41 G HN 0.686 nan 8.290 nan 0.000 0.522 42 E N 0.033 120.237 120.200 0.008 0.000 2.398 42 E HA 0.445 4.795 4.350 -0.001 0.000 0.263 42 E C -0.095 176.514 176.600 0.014 0.000 1.046 42 E CA -0.061 56.344 56.400 0.009 0.000 0.908 42 E CB 1.828 31.534 29.700 0.009 0.000 0.963 42 E HN 0.136 nan 8.360 nan 0.000 0.431 43 V N 3.451 123.372 119.914 0.012 0.000 2.555 43 V HA 0.333 4.453 4.120 -0.001 0.000 0.302 43 V C -0.664 175.436 176.094 0.011 0.000 1.038 43 V CA -0.801 61.510 62.300 0.019 0.000 0.887 43 V CB 1.610 33.444 31.823 0.017 0.000 0.991 43 V HN 0.424 nan 8.190 nan 0.000 0.434 44 L N 6.014 127.246 121.223 0.015 0.000 2.365 44 L HA 0.737 5.076 4.340 -0.001 0.000 0.273 44 L C -0.995 175.877 176.870 0.002 0.000 1.000 44 L CA 0.022 54.864 54.840 0.003 0.000 0.819 44 L CB 1.667 43.730 42.059 0.008 0.000 1.284 44 L HN 0.566 nan 8.230 nan 0.000 0.418 45 I N 5.326 125.880 120.570 -0.027 0.000 2.382 45 I HA 0.734 4.903 4.170 -0.001 0.000 0.285 45 I C -0.278 175.807 176.117 -0.053 0.000 1.007 45 I CA -0.113 61.163 61.300 -0.040 0.000 1.142 45 I CB 1.624 39.534 38.000 -0.151 0.000 1.289 45 I HN 0.710 nan 8.210 nan 0.000 0.453 46 A N 5.900 128.715 122.820 -0.008 0.000 2.371 46 A HA 0.755 5.075 4.320 -0.001 0.000 0.311 46 A C -0.659 176.887 177.584 -0.063 0.000 1.068 46 A CA -0.601 51.406 52.037 -0.050 0.000 0.744 46 A CB 1.205 20.160 19.000 -0.075 0.000 1.239 46 A HN 0.643 nan 8.150 nan 0.000 0.435 47 Q N 0.437 120.201 119.800 -0.059 0.000 2.193 47 Q HA 0.522 4.862 4.340 -0.001 0.000 0.246 47 Q C -1.241 174.656 176.000 -0.171 0.000 0.959 47 Q CA -0.471 55.311 55.803 -0.034 0.000 0.904 47 Q CB 1.295 30.065 28.738 0.054 0.000 1.238 47 Q HN 0.658 nan 8.270 nan 0.000 0.469 48 F N 0.844 120.840 119.950 0.076 0.000 2.429 48 F HA 0.244 4.770 4.527 -0.000 0.000 0.348 48 F C 0.993 176.824 175.800 0.052 0.000 1.109 48 F CA 0.138 58.169 58.000 0.052 0.000 1.232 48 F CB 1.058 40.075 39.000 0.028 0.000 1.157 48 F HN 0.483 nan 8.300 nan 0.000 0.564 49 T N -1.771 112.934 114.554 0.252 0.000 2.681 49 T HA 0.255 4.604 4.350 -0.001 0.000 0.296 49 T C 0.709 175.466 174.700 0.094 0.000 1.157 49 T CA -0.720 61.470 62.100 0.150 0.000 1.025 49 T CB 1.336 70.286 68.868 0.137 0.000 1.441 49 T HN 0.638 nan 8.240 nan 0.000 0.504 50 E N -0.370 119.851 120.200 0.036 0.000 2.118 50 E HA -0.242 4.108 4.350 -0.001 0.000 0.195 50 E C 1.338 177.752 176.600 -0.310 0.000 0.992 50 E CA 1.732 58.050 56.400 -0.137 0.000 0.804 50 E CB -0.184 29.397 29.700 -0.199 0.000 0.741 50 E HN 0.758 nan 8.360 nan 0.000 0.458 51 H N -1.433 117.624 119.070 -0.022 0.000 2.547 51 H HA 0.173 4.729 4.556 -0.001 0.000 0.272 51 H C -0.070 175.247 175.328 -0.019 0.000 0.971 51 H CA 0.916 56.904 56.048 -0.100 0.000 1.245 51 H CB 0.798 30.415 29.762 -0.241 0.000 1.440 51 H HN -0.111 nan 8.280 nan 0.000 0.540 52 T N 0.280 114.957 114.554 0.205 0.000 2.821 52 T HA 0.201 4.550 4.350 -0.001 0.000 0.307 52 T C 0.565 175.460 174.700 0.324 0.000 1.034 52 T CA -0.336 61.949 62.100 0.309 0.000 0.953 52 T CB 1.050 70.107 68.868 0.315 0.000 0.968 52 T HN 0.330 nan 8.240 nan 0.000 0.462 53 S N 1.211 117.057 115.700 0.243 0.000 2.559 53 S HA 0.645 5.114 4.470 -0.001 0.000 0.226 53 S C 0.480 175.155 174.600 0.124 0.000 1.000 53 S CA -0.407 57.878 58.200 0.142 0.000 0.948 53 S CB 0.464 63.670 63.200 0.011 0.000 0.870 53 S HN 0.810 nan 8.310 nan 0.000 0.497 54 A N 0.803 123.789 122.820 0.277 0.000 2.566 54 A HA 0.769 5.089 4.320 -0.001 0.000 0.297 54 A C -1.384 176.321 177.584 0.202 0.000 1.059 54 A CA -0.735 51.468 52.037 0.275 0.000 0.691 54 A CB 1.011 20.059 19.000 0.080 0.000 1.282 54 A HN 0.373 nan 8.150 nan 0.000 0.401 55 I N 1.197 121.873 120.570 0.177 0.000 2.545 55 I HA 0.502 4.672 4.170 -0.001 0.000 0.292 55 I C -0.243 175.857 176.117 -0.029 0.000 1.040 55 I CA -0.604 60.696 61.300 -0.000 0.000 1.068 55 I CB 2.378 40.332 38.000 -0.077 0.000 1.251 55 I HN 0.736 nan 8.210 nan 0.000 0.424 56 K N 5.686 126.028 120.400 -0.096 0.000 2.324 56 K HA 0.724 5.044 4.320 -0.001 0.000 0.253 56 K C -1.764 174.806 176.600 -0.049 0.000 0.932 56 K CA -0.517 55.727 56.287 -0.072 0.000 0.799 56 K CB 1.934 34.363 32.500 -0.118 0.000 1.154 56 K HN 0.389 nan 8.250 nan 0.000 0.425 57 V N 4.533 124.437 119.914 -0.017 0.000 2.384 57 V HA 0.512 4.632 4.120 -0.001 0.000 0.287 57 V C -0.307 175.794 176.094 0.012 0.000 1.020 57 V CA -0.826 61.471 62.300 -0.005 0.000 0.850 57 V CB 1.219 33.039 31.823 -0.004 0.000 0.987 57 V HN 0.764 nan 8.190 nan 0.000 0.436 58 R N 2.800 123.311 120.500 0.020 0.000 2.562 58 R HA 0.772 5.112 4.340 -0.001 0.000 0.298 58 R C 0.298 176.612 176.300 0.023 0.000 0.961 58 R CA 0.002 56.119 56.100 0.027 0.000 0.881 58 R CB 2.034 32.358 30.300 0.040 0.000 1.159 58 R HN 1.146 nan 8.270 nan 0.000 0.450 59 G N 1.889 110.702 108.800 0.022 0.000 2.541 59 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.686 59 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.686 59 G C -1.169 173.746 174.900 0.025 0.000 1.286 59 G CA -0.955 44.158 45.100 0.021 0.000 0.894 59 G HN 0.492 nan 8.290 nan 0.000 0.575 60 K N 0.445 120.861 120.400 0.027 0.000 2.363 60 K HA 0.567 4.887 4.320 -0.001 0.000 0.289 60 K C 0.345 176.973 176.600 0.047 0.000 1.063 60 K CA 0.545 56.854 56.287 0.036 0.000 0.967 60 K CB 0.023 32.544 32.500 0.034 0.000 0.987 60 K HN 1.326 nan 8.250 nan 0.000 0.473 61 A N 4.247 127.100 122.820 0.055 0.000 2.539 61 A HA 0.333 4.653 4.320 -0.001 0.000 0.296 61 A C -2.068 175.584 177.584 0.114 0.000 1.073 61 A CA -0.719 51.365 52.037 0.079 0.000 0.700 61 A CB 0.830 19.862 19.000 0.053 0.000 1.296 61 A HN 0.708 nan 8.150 nan 0.000 0.405 62 Y N 1.386 121.692 120.300 0.009 0.000 2.341 62 Y HA 0.678 5.227 4.550 -0.000 0.000 0.340 62 Y C -0.593 175.314 175.900 0.012 0.000 0.997 62 Y CA -0.279 57.827 58.100 0.011 0.000 1.149 62 Y CB 0.760 39.227 38.460 0.011 0.000 1.171 62 Y HN 0.513 nan 8.280 nan 0.000 0.494 63 I N 6.007 126.423 120.570 -0.258 0.000 2.465 63 I HA 0.339 4.509 4.170 -0.001 0.000 0.291 63 I C -0.961 175.034 176.117 -0.203 0.000 1.014 63 I CA -0.760 60.455 61.300 -0.143 0.000 1.093 63 I CB 1.982 39.922 38.000 -0.101 0.000 1.267 63 I HN 0.496 nan 8.210 nan 0.000 0.431 64 Q N 4.386 124.144 119.800 -0.070 0.000 2.316 64 Q HA 0.596 4.935 4.340 -0.001 0.000 0.264 64 Q C -0.432 175.518 176.000 -0.083 0.000 0.987 64 Q CA -0.711 55.058 55.803 -0.057 0.000 0.852 64 Q CB 2.616 31.376 28.738 0.036 0.000 1.287 64 Q HN 0.773 nan 8.270 nan 0.000 0.448 65 T N -2.117 112.362 114.554 -0.124 0.000 2.831 65 T HA 0.371 4.721 4.350 -0.001 0.000 0.287 65 T C 0.653 175.204 174.700 -0.249 0.000 1.070 65 T CA -0.856 61.117 62.100 -0.211 0.000 1.010 65 T CB 1.442 70.188 68.868 -0.202 0.000 1.264 65 T HN 0.644 nan 8.240 nan 0.000 0.532 66 R N -0.490 119.790 120.500 -0.367 0.000 2.170 66 R HA -0.144 4.195 4.340 -0.001 0.000 0.242 66 R C 1.493 177.669 176.300 -0.206 0.000 1.145 66 R CA 1.744 57.655 56.100 -0.316 0.000 0.984 66 R CB -0.426 29.654 30.300 -0.365 0.000 0.869 66 R HN 0.670 nan 8.270 nan 0.000 0.455 67 H N -1.372 117.661 119.070 -0.062 0.000 2.539 67 H HA 0.306 4.861 4.556 -0.000 0.000 0.267 67 H C 1.052 176.353 175.328 -0.045 0.000 0.982 67 H CA 0.812 56.832 56.048 -0.046 0.000 1.146 67 H CB 0.455 30.194 29.762 -0.038 0.000 1.382 67 H HN 0.456 nan 8.280 nan 0.000 0.577 68 G N 0.183 108.989 108.800 0.010 0.000 2.331 68 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.479 68 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.479 68 G C -0.712 174.155 174.900 -0.055 0.000 1.262 68 G CA -0.451 44.645 45.100 -0.007 0.000 1.029 68 G HN 0.426 nan 8.290 nan 0.000 0.487 69 V N -1.476 118.388 119.914 -0.082 0.000 2.716 69 V HA 0.918 5.037 4.120 -0.001 0.000 0.304 69 V C 0.140 176.126 176.094 -0.181 0.000 1.053 69 V CA -0.525 61.653 62.300 -0.203 0.000 0.984 69 V CB 1.483 33.102 31.823 -0.342 0.000 1.021 69 V HN 1.673 nan 8.190 nan 0.000 0.467 70 I N 2.539 122.969 120.570 -0.234 0.000 2.865 70 I HA 0.607 4.777 4.170 -0.001 0.000 0.302 70 I C -0.660 175.328 176.117 -0.213 0.000 1.140 70 I CA -0.346 60.856 61.300 -0.163 0.000 1.021 70 I CB 2.422 40.371 38.000 -0.085 0.000 1.233 70 I HN 0.982 nan 8.210 nan 0.000 0.427 71 E N 4.562 124.685 120.200 -0.129 0.000 2.187 71 E HA 0.556 4.905 4.350 -0.001 0.000 0.268 71 E C -1.111 175.474 176.600 -0.026 0.000 0.896 71 E CA -0.894 55.459 56.400 -0.078 0.000 0.766 71 E CB 1.463 31.151 29.700 -0.019 0.000 1.142 71 E HN 0.512 nan 8.360 nan 0.000 0.408 72 S N 2.600 118.294 115.700 -0.009 0.000 2.601 72 S HA 0.371 4.841 4.470 -0.001 0.000 0.271 72 S C -0.215 174.396 174.600 0.019 0.000 1.305 72 S CA -0.848 57.356 58.200 0.006 0.000 1.022 72 S CB 1.050 64.256 63.200 0.009 0.000 0.940 72 S HN 0.582 nan 8.310 nan 0.000 0.525 73 E N 0.060 120.271 120.200 0.018 0.000 2.292 73 E HA 0.562 4.912 4.350 -0.001 0.000 0.272 73 E C 0.207 176.819 176.600 0.019 0.000 0.881 73 E CA -0.934 55.479 56.400 0.021 0.000 0.754 73 E CB 1.937 31.649 29.700 0.019 0.000 1.201 73 E HN 0.785 nan 8.360 nan 0.000 0.425 74 G N 1.786 110.598 108.800 0.020 0.000 2.588 74 G HA2 0.213 4.173 3.960 -0.001 0.000 0.278 74 G HA3 0.213 4.173 3.960 -0.001 0.000 0.278 74 G C -0.138 174.771 174.900 0.015 0.000 1.307 74 G CA -0.519 44.592 45.100 0.018 0.000 1.016 74 G HN 0.287 nan 8.290 nan 0.000 0.503 75 K N 0.000 120.408 120.400 0.014 0.000 2.780 75 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 75 K CA 0.000 56.294 56.287 0.012 0.000 0.838 75 K CB 0.000 32.506 32.500 0.011 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543