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 1qaw_1_C 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 0.000 174.722 174.600 0.203 0.000 0.000 7 S CA 0.000 58.286 58.200 0.144 0.000 0.000 7 S CB 0.000 63.286 63.200 0.143 0.000 0.000 8 D N 2.473 122.997 120.400 0.207 0.000 2.370 8 D HA 0.353 4.992 4.640 -0.000 0.000 0.235 8 D C 0.098 176.531 176.300 0.222 0.000 1.228 8 D CA 1.144 55.253 54.000 0.182 0.000 0.884 8 D CB 0.206 41.124 40.800 0.196 0.000 1.201 8 D HN 0.444 nan 8.370 nan 0.000 0.456 9 F N -1.800 118.163 119.950 0.021 0.000 2.664 9 F HA 0.579 5.106 4.527 -0.000 0.000 0.317 9 F C -0.981 174.752 175.800 -0.112 0.000 1.108 9 F CA -1.223 56.720 58.000 -0.095 0.000 0.957 9 F CB 0.990 39.952 39.000 -0.062 0.000 1.365 9 F HN 0.117 nan 8.300 nan 0.000 0.475 10 V N -0.259 119.633 119.914 -0.036 0.000 2.823 10 V HA 0.872 4.992 4.120 -0.000 0.000 0.312 10 V C -1.437 174.721 176.094 0.106 0.000 1.072 10 V CA -1.038 61.214 62.300 -0.081 0.000 0.937 10 V CB 1.343 33.082 31.823 -0.140 0.000 1.013 10 V HN 0.879 nan 8.190 nan 0.000 0.430 11 V N 5.299 125.260 119.914 0.078 0.000 2.370 11 V HA 0.560 4.680 4.120 -0.000 0.000 0.283 11 V C -0.186 175.945 176.094 0.062 0.000 1.023 11 V CA -0.218 62.152 62.300 0.116 0.000 0.857 11 V CB 1.175 33.091 31.823 0.156 0.000 0.985 11 V HN 0.802 nan 8.190 nan 0.000 0.443 12 I N 5.033 125.639 120.570 0.059 0.000 2.418 12 I HA 0.477 4.646 4.170 -0.000 0.000 0.287 12 I C -0.158 176.003 176.117 0.073 0.000 1.008 12 I CA -0.400 60.930 61.300 0.051 0.000 1.104 12 I CB 1.694 39.705 38.000 0.019 0.000 1.264 12 I HN 0.514 nan 8.210 nan 0.000 0.438 13 K N 6.076 126.542 120.400 0.111 0.000 2.339 13 K HA 0.747 5.067 4.320 -0.000 0.000 0.264 13 K C -0.567 176.076 176.600 0.073 0.000 0.986 13 K CA -0.526 55.817 56.287 0.094 0.000 0.866 13 K CB 1.446 34.013 32.500 0.112 0.000 1.103 13 K HN 0.710 nan 8.250 nan 0.000 0.441 14 A N 4.954 127.797 122.820 0.039 0.000 2.450 14 A HA 0.229 4.549 4.320 -0.000 0.000 0.255 14 A C 0.499 178.097 177.584 0.023 0.000 1.096 14 A CA -0.313 51.740 52.037 0.027 0.000 0.778 14 A CB 0.035 19.042 19.000 0.011 0.000 1.031 14 A HN 0.943 nan 8.150 nan 0.000 0.494 15 L N 1.264 122.502 121.223 0.026 0.000 2.640 15 L HA 0.235 4.575 4.340 -0.000 0.000 0.230 15 L C 0.712 177.587 176.870 0.008 0.000 1.123 15 L CA 0.286 55.136 54.840 0.017 0.000 0.900 15 L CB -0.401 41.675 42.059 0.029 0.000 1.146 15 L HN 0.966 nan 8.230 nan 0.000 0.484 16 E N -2.392 117.812 120.200 0.006 0.000 2.437 16 E HA 0.264 4.614 4.350 -0.000 0.000 0.280 16 E C -1.568 175.030 176.600 -0.003 0.000 1.044 16 E CA -0.966 55.434 56.400 0.000 0.000 0.826 16 E CB 1.073 30.773 29.700 0.000 0.000 1.358 16 E HN -0.231 nan 8.360 nan 0.000 0.459 17 D N -0.092 120.305 120.400 -0.006 0.000 2.362 17 D HA 0.366 5.006 4.640 -0.000 0.000 0.242 17 D C 0.920 177.212 176.300 -0.012 0.000 1.132 17 D CA 1.593 55.588 54.000 -0.008 0.000 0.907 17 D CB 1.232 42.027 40.800 -0.008 0.000 1.195 17 D HN 0.867 nan 8.370 nan 0.000 0.429 18 G N 0.419 109.210 108.800 -0.016 0.000 2.136 18 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.242 18 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.242 18 G C 0.357 175.239 174.900 -0.030 0.000 0.989 18 G CA 0.068 45.153 45.100 -0.024 0.000 0.682 18 G HN 0.471 nan 8.290 nan 0.000 0.522 19 V N 0.853 120.752 119.914 -0.025 0.000 2.843 19 V HA 0.312 4.432 4.120 -0.000 0.000 0.305 19 V C 0.630 176.697 176.094 -0.044 0.000 1.065 19 V CA -0.168 62.116 62.300 -0.028 0.000 1.116 19 V CB 1.545 33.360 31.823 -0.014 0.000 0.968 19 V HN 0.421 nan 8.190 nan 0.000 0.487 20 N N 2.544 121.211 118.700 -0.056 0.000 2.399 20 N HA 0.388 5.128 4.740 -0.000 0.000 0.280 20 N C -1.238 174.223 175.510 -0.081 0.000 1.008 20 N CA -0.297 52.703 53.050 -0.082 0.000 0.894 20 N CB 2.106 40.532 38.487 -0.101 0.000 1.273 20 N HN 0.360 nan 8.380 nan 0.000 0.486 21 V N 5.479 125.338 119.914 -0.091 0.000 2.277 21 V HA 0.404 4.524 4.120 -0.000 0.000 0.269 21 V C 0.377 176.404 176.094 -0.112 0.000 1.036 21 V CA -0.543 61.709 62.300 -0.080 0.000 0.821 21 V CB 0.227 32.017 31.823 -0.055 0.000 1.052 21 V HN 0.471 nan 8.190 nan 0.000 0.462 22 I N 3.875 124.385 120.570 -0.101 0.000 2.325 22 I HA 0.504 4.673 4.170 -0.000 0.000 0.291 22 I C 1.088 177.174 176.117 -0.052 0.000 1.019 22 I CA -0.113 61.128 61.300 -0.099 0.000 1.302 22 I CB 1.261 39.207 38.000 -0.090 0.000 1.401 22 I HN 0.598 nan 8.210 nan 0.000 0.485 23 G N 6.769 115.507 108.800 -0.103 0.000 2.353 23 G HA2 0.577 4.537 3.960 -0.000 0.000 0.284 23 G HA3 0.577 4.537 3.960 -0.000 0.000 0.284 23 G C -0.782 174.082 174.900 -0.060 0.000 1.172 23 G CA -0.395 44.651 45.100 -0.089 0.000 0.854 23 G HN 0.324 nan 8.290 nan 0.000 0.485 24 L N 1.658 122.980 121.223 0.165 0.000 2.317 24 L HA 0.400 4.739 4.340 -0.000 0.000 0.281 24 L C 1.151 178.227 176.870 0.344 0.000 1.024 24 L CA -0.572 54.410 54.840 0.235 0.000 0.810 24 L CB 1.863 44.024 42.059 0.169 0.000 1.240 24 L HN 0.681 nan 8.230 nan 0.000 0.427 25 T N -0.005 114.755 114.554 0.343 0.000 2.928 25 T HA 0.184 4.533 4.350 -0.000 0.000 0.305 25 T C 0.335 175.104 174.700 0.115 0.000 1.035 25 T CA -0.566 61.662 62.100 0.212 0.000 1.145 25 T CB 0.338 69.279 68.868 0.122 0.000 0.963 25 T HN 0.585 nan 8.240 nan 0.000 0.545 26 R N 1.840 122.376 120.500 0.059 0.000 2.543 26 R HA 0.497 4.837 4.340 -0.000 0.000 0.277 26 R C 0.897 177.191 176.300 -0.011 0.000 1.074 26 R CA 1.040 57.149 56.100 0.016 0.000 1.076 26 R CB -0.423 29.858 30.300 -0.032 0.000 0.993 26 R HN 1.230 nan 8.270 nan 0.000 0.459 27 G N 1.529 110.324 108.800 -0.008 0.000 2.352 27 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.324 27 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.324 27 G C 0.308 175.208 174.900 -0.001 0.000 1.249 27 G CA -0.101 44.991 45.100 -0.014 0.000 1.053 27 G HN 0.759 nan 8.290 nan 0.000 0.492 28 A N -0.755 122.063 122.820 -0.003 0.000 1.948 28 A HA 0.146 4.466 4.320 -0.000 0.000 0.220 28 A C 1.037 178.627 177.584 0.010 0.000 1.177 28 A CA 2.571 54.609 52.037 0.002 0.000 0.636 28 A CB -0.517 18.482 19.000 -0.001 0.000 0.815 28 A HN 0.696 nan 8.150 nan 0.000 0.449 29 D N -0.937 119.471 120.400 0.014 0.000 2.277 29 D HA 0.480 5.120 4.640 -0.000 0.000 0.250 29 D C -0.705 175.618 176.300 0.038 0.000 1.032 29 D CA 0.260 54.274 54.000 0.024 0.000 0.947 29 D CB 1.221 42.035 40.800 0.023 0.000 1.159 29 D HN -0.009 nan 8.370 nan 0.000 0.460 30 T N 1.924 116.507 114.554 0.048 0.000 2.815 30 T HA 0.589 4.939 4.350 -0.000 0.000 0.289 30 T C 0.042 174.793 174.700 0.085 0.000 1.000 30 T CA -0.601 61.541 62.100 0.069 0.000 0.958 30 T CB 1.263 70.167 68.868 0.060 0.000 0.944 30 T HN 0.199 nan 8.240 nan 0.000 0.442 31 R N 1.109 121.678 120.500 0.114 0.000 2.733 31 R HA 0.407 4.747 4.340 -0.000 0.000 0.272 31 R C -1.331 175.086 176.300 0.194 0.000 1.029 31 R CA -1.080 55.100 56.100 0.134 0.000 0.888 31 R CB 1.632 31.977 30.300 0.075 0.000 1.251 31 R HN 0.670 nan 8.270 nan 0.000 0.464 32 F N 1.697 121.684 119.950 0.062 0.000 2.445 32 F HA 0.254 4.781 4.527 0.000 0.000 0.359 32 F C 0.855 176.696 175.800 0.068 0.000 1.101 32 F CA 0.065 58.077 58.000 0.020 0.000 1.177 32 F CB 0.589 39.582 39.000 -0.011 0.000 1.110 32 F HN 0.694 nan 8.300 nan 0.000 0.522 33 H N 0.925 120.004 119.070 0.015 0.000 2.874 33 H HA 0.331 4.887 4.556 -0.000 0.000 0.264 33 H C -0.579 174.790 175.328 0.069 0.000 1.007 33 H CA 0.080 56.067 56.048 -0.102 0.000 1.207 33 H CB 0.000 29.763 29.762 0.001 0.000 1.487 33 H HN 0.749 nan 8.280 nan 0.000 0.505 34 H N -0.266 118.688 119.070 -0.193 0.000 3.112 34 H HA 0.484 5.040 4.556 -0.000 0.000 0.347 34 H C -1.738 173.639 175.328 0.080 0.000 1.188 34 H CA -0.992 55.046 56.048 -0.017 0.000 1.240 34 H CB 2.017 31.727 29.762 -0.087 0.000 1.920 34 H HN 0.130 nan 8.280 nan 0.000 0.535 35 S N 3.357 118.771 115.700 -0.477 0.000 2.733 35 S HA 0.307 4.777 4.470 -0.000 0.000 0.307 35 S C -1.020 173.206 174.600 -0.623 0.000 1.127 35 S CA -0.641 57.288 58.200 -0.451 0.000 1.097 35 S CB 0.531 63.609 63.200 -0.203 0.000 1.003 35 S HN 0.628 nan 8.310 nan 0.000 0.477 36 E N 3.405 123.295 120.200 -0.517 0.000 2.167 36 E HA 0.291 4.641 4.350 -0.000 0.000 0.284 36 E C -0.441 176.084 176.600 -0.124 0.000 1.016 36 E CA -0.409 55.844 56.400 -0.245 0.000 0.817 36 E CB 0.711 30.364 29.700 -0.079 0.000 1.080 36 E HN 0.501 nan 8.360 nan 0.000 0.397 37 K N 4.883 125.239 120.400 -0.074 0.000 2.234 37 K HA 0.330 4.650 4.320 -0.000 0.000 0.282 37 K C -1.006 175.579 176.600 -0.026 0.000 1.039 37 K CA -0.426 55.831 56.287 -0.050 0.000 0.928 37 K CB 0.489 32.968 32.500 -0.035 0.000 1.039 37 K HN 0.552 nan 8.250 nan 0.000 0.470 38 L N 3.795 125.004 121.223 -0.024 0.000 2.362 38 L HA 0.376 4.716 4.340 -0.000 0.000 0.275 38 L C -0.515 176.349 176.870 -0.009 0.000 0.998 38 L CA -1.055 53.778 54.840 -0.011 0.000 0.820 38 L CB 1.921 43.976 42.059 -0.006 0.000 1.270 38 L HN 0.674 nan 8.230 nan 0.000 0.415 39 D N 1.448 121.845 120.400 -0.005 0.000 2.385 39 D HA 0.159 4.798 4.640 -0.000 0.000 0.254 39 D C -0.200 176.099 176.300 -0.002 0.000 1.053 39 D CA -0.660 53.337 54.000 -0.005 0.000 0.992 39 D CB 1.490 42.287 40.800 -0.005 0.000 1.145 39 D HN 0.278 nan 8.370 nan 0.000 0.523 40 K N 0.044 120.442 120.400 -0.003 0.000 2.441 40 K HA 0.080 4.400 4.320 -0.000 0.000 0.273 40 K C 0.906 177.504 176.600 -0.003 0.000 1.090 40 K CA 1.090 57.376 56.287 -0.002 0.000 1.158 40 K CB -0.440 32.057 32.500 -0.004 0.000 0.847 40 K HN 0.633 nan 8.250 nan 0.000 0.483 41 G N 2.896 111.696 108.800 -0.001 0.000 2.217 41 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 41 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 41 G C -0.456 174.445 174.900 0.001 0.000 0.990 41 G CA 0.292 45.389 45.100 -0.005 0.000 0.627 41 G HN 0.686 nan 8.290 nan 0.000 0.522 42 E N 0.257 120.459 120.200 0.004 0.000 2.343 42 E HA 0.542 4.892 4.350 -0.000 0.000 0.269 42 E C -0.272 176.337 176.600 0.014 0.000 1.047 42 E CA -0.605 55.799 56.400 0.006 0.000 0.874 42 E CB 2.278 31.981 29.700 0.005 0.000 1.033 42 E HN 0.130 nan 8.360 nan 0.000 0.409 43 V N 3.057 122.981 119.914 0.016 0.000 2.459 43 V HA 0.258 4.378 4.120 -0.000 0.000 0.295 43 V C -0.625 175.481 176.094 0.020 0.000 1.029 43 V CA -0.835 61.480 62.300 0.026 0.000 0.874 43 V CB 1.343 33.184 31.823 0.029 0.000 0.985 43 V HN 0.462 nan 8.190 nan 0.000 0.438 44 L N 6.725 127.963 121.223 0.025 0.000 2.333 44 L HA 0.655 4.995 4.340 -0.000 0.000 0.280 44 L C -0.602 176.284 176.870 0.027 0.000 1.004 44 L CA 0.068 54.919 54.840 0.019 0.000 0.820 44 L CB 1.412 43.479 42.059 0.014 0.000 1.247 44 L HN 0.558 nan 8.230 nan 0.000 0.416 45 I N 5.770 126.349 120.570 0.015 0.000 2.371 45 I HA 0.634 4.804 4.170 -0.000 0.000 0.282 45 I C -0.192 175.933 176.117 0.013 0.000 1.031 45 I CA -0.422 60.892 61.300 0.023 0.000 1.180 45 I CB 1.158 39.125 38.000 -0.056 0.000 1.336 45 I HN 0.753 nan 8.210 nan 0.000 0.467 46 A N 6.120 128.967 122.820 0.045 0.000 2.365 46 A HA 0.689 5.009 4.320 -0.000 0.000 0.318 46 A C -0.690 176.883 177.584 -0.019 0.000 1.091 46 A CA -0.579 51.458 52.037 -0.001 0.000 0.763 46 A CB 1.600 20.583 19.000 -0.029 0.000 1.248 46 A HN 0.667 nan 8.150 nan 0.000 0.442 47 Q N 0.360 120.152 119.800 -0.013 0.000 2.215 47 Q HA 0.518 4.858 4.340 -0.000 0.000 0.256 47 Q C -1.388 174.556 176.000 -0.092 0.000 0.972 47 Q CA -0.459 55.343 55.803 -0.003 0.000 0.889 47 Q CB 1.570 30.362 28.738 0.090 0.000 1.281 47 Q HN 0.654 nan 8.270 nan 0.000 0.456 48 F N 1.009 121.023 119.950 0.106 0.000 2.456 48 F HA 0.198 4.724 4.527 -0.001 0.000 0.358 48 F C 1.096 176.945 175.800 0.082 0.000 1.095 48 F CA 0.094 58.145 58.000 0.086 0.000 1.216 48 F CB 0.893 39.927 39.000 0.057 0.000 1.125 48 F HN 0.500 nan 8.300 nan 0.000 0.549 49 T N -1.650 113.065 114.554 0.269 0.000 2.604 49 T HA 0.264 4.614 4.350 -0.000 0.000 0.267 49 T C 0.844 175.617 174.700 0.121 0.000 0.923 49 T CA -0.564 61.641 62.100 0.175 0.000 1.077 49 T CB 1.121 70.091 68.868 0.169 0.000 1.392 49 T HN 0.610 nan 8.240 nan 0.000 0.531 50 E N -0.425 119.819 120.200 0.074 0.000 2.204 50 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 50 E C 1.273 177.718 176.600 -0.259 0.000 0.989 50 E CA 1.129 57.483 56.400 -0.078 0.000 0.824 50 E CB -0.161 29.478 29.700 -0.102 0.000 0.756 50 E HN 0.739 nan 8.360 nan 0.000 0.477 51 H N -1.234 117.827 119.070 -0.015 0.000 2.648 51 H HA 0.248 4.804 4.556 -0.000 0.000 0.265 51 H C -0.458 174.856 175.328 -0.024 0.000 0.961 51 H CA 0.720 56.704 56.048 -0.107 0.000 1.185 51 H CB 1.104 30.715 29.762 -0.252 0.000 1.449 51 H HN -0.101 nan 8.280 nan 0.000 0.523 52 T N -0.352 114.324 114.554 0.203 0.000 2.881 52 T HA 0.254 4.604 4.350 -0.000 0.000 0.291 52 T C 0.355 175.255 174.700 0.332 0.000 0.990 52 T CA -0.505 61.786 62.100 0.319 0.000 0.976 52 T CB 1.427 70.520 68.868 0.375 0.000 0.970 52 T HN 0.247 nan 8.240 nan 0.000 0.438 53 S N 0.915 116.784 115.700 0.282 0.000 2.701 53 S HA 0.681 5.150 4.470 -0.000 0.000 0.242 53 S C 0.230 174.951 174.600 0.202 0.000 1.025 53 S CA -0.175 58.148 58.200 0.206 0.000 1.016 53 S CB 0.456 63.698 63.200 0.070 0.000 0.977 53 S HN 0.953 nan 8.310 nan 0.000 0.546 54 A N 0.828 123.835 122.820 0.313 0.000 2.577 54 A HA 0.729 5.048 4.320 -0.000 0.000 0.297 54 A C -1.498 176.249 177.584 0.271 0.000 1.060 54 A CA -0.677 51.544 52.037 0.306 0.000 0.697 54 A CB 0.887 19.982 19.000 0.159 0.000 1.281 54 A HN 0.407 nan 8.150 nan 0.000 0.402 55 I N 1.478 122.199 120.570 0.252 0.000 2.436 55 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 55 I C -0.148 176.011 176.117 0.071 0.000 1.010 55 I CA -0.497 60.870 61.300 0.110 0.000 1.098 55 I CB 2.178 40.181 38.000 0.005 0.000 1.266 55 I HN 0.700 nan 8.210 nan 0.000 0.434 56 K N 5.916 126.335 120.400 0.032 0.000 2.244 56 K HA 0.660 4.980 4.320 -0.000 0.000 0.260 56 K C -1.450 175.140 176.600 -0.017 0.000 0.951 56 K CA -0.521 55.773 56.287 0.012 0.000 0.826 56 K CB 1.695 34.198 32.500 0.005 0.000 1.108 56 K HN 0.395 nan 8.250 nan 0.000 0.433 57 V N 4.869 124.773 119.914 -0.016 0.000 2.370 57 V HA 0.424 4.544 4.120 -0.000 0.000 0.283 57 V C -0.188 175.889 176.094 -0.030 0.000 1.023 57 V CA -0.755 61.529 62.300 -0.026 0.000 0.857 57 V CB 1.190 33.001 31.823 -0.019 0.000 0.985 57 V HN 0.740 nan 8.190 nan 0.000 0.443 58 R N 3.026 123.501 120.500 -0.042 0.000 2.393 58 R HA 0.688 5.028 4.340 -0.000 0.000 0.315 58 R C 0.153 176.432 176.300 -0.035 0.000 0.952 58 R CA 0.507 56.581 56.100 -0.042 0.000 0.842 58 R CB 1.508 31.771 30.300 -0.062 0.000 1.163 58 R HN 1.120 nan 8.270 nan 0.000 0.450 59 G N 2.552 111.338 108.800 -0.024 0.000 2.408 59 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.682 59 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.682 59 G C -1.537 173.360 174.900 -0.005 0.000 1.303 59 G CA -0.943 44.148 45.100 -0.016 0.000 0.966 59 G HN 0.467 nan 8.290 nan 0.000 0.560 60 K N 0.535 120.936 120.400 0.003 0.000 2.316 60 K HA 0.630 4.950 4.320 -0.000 0.000 0.289 60 K C 0.173 176.790 176.600 0.028 0.000 1.070 60 K CA 0.468 56.765 56.287 0.016 0.000 0.928 60 K CB 0.598 33.108 32.500 0.017 0.000 1.039 60 K HN 1.378 nan 8.250 nan 0.000 0.480 61 A N 4.217 127.062 122.820 0.042 0.000 2.594 61 A HA 0.391 4.711 4.320 -0.000 0.000 0.291 61 A C -2.130 175.528 177.584 0.122 0.000 1.105 61 A CA -0.740 51.339 52.037 0.069 0.000 0.694 61 A CB 0.973 19.996 19.000 0.038 0.000 1.291 61 A HN 0.715 nan 8.150 nan 0.000 0.410 62 Y N 0.937 121.236 120.300 -0.001 0.000 2.334 62 Y HA 0.710 5.260 4.550 -0.001 0.000 0.336 62 Y C -0.907 174.996 175.900 0.004 0.000 0.960 62 Y CA -0.501 57.601 58.100 0.003 0.000 1.164 62 Y CB 0.848 39.310 38.460 0.004 0.000 1.155 62 Y HN 0.525 nan 8.280 nan 0.000 0.478 63 I N 6.227 126.620 120.570 -0.295 0.000 2.474 63 I HA 0.357 4.526 4.170 -0.000 0.000 0.294 63 I C -0.990 174.955 176.117 -0.287 0.000 1.005 63 I CA -0.746 60.439 61.300 -0.191 0.000 1.113 63 I CB 1.971 39.899 38.000 -0.119 0.000 1.289 63 I HN 0.550 nan 8.210 nan 0.000 0.436 64 Q N 4.538 124.251 119.800 -0.146 0.000 2.337 64 Q HA 0.646 4.986 4.340 -0.000 0.000 0.266 64 Q C -0.506 175.417 176.000 -0.128 0.000 1.023 64 Q CA -0.850 54.877 55.803 -0.126 0.000 0.829 64 Q CB 2.588 31.308 28.738 -0.031 0.000 1.306 64 Q HN 0.767 nan 8.270 nan 0.000 0.449 65 T N -2.271 112.187 114.554 -0.160 0.000 2.742 65 T HA 0.413 4.762 4.350 -0.000 0.000 0.282 65 T C 0.562 175.105 174.700 -0.261 0.000 1.025 65 T CA -0.871 61.084 62.100 -0.242 0.000 1.020 65 T CB 1.535 70.263 68.868 -0.234 0.000 1.317 65 T HN 0.604 nan 8.240 nan 0.000 0.538 66 R N -0.482 119.798 120.500 -0.367 0.000 2.096 66 R HA -0.077 4.262 4.340 -0.000 0.000 0.235 66 R C 1.736 177.931 176.300 -0.175 0.000 1.127 66 R CA 1.520 57.444 56.100 -0.293 0.000 0.968 66 R CB -0.480 29.603 30.300 -0.360 0.000 0.861 66 R HN 0.683 nan 8.270 nan 0.000 0.440 67 H N -1.058 117.978 119.070 -0.056 0.000 2.556 67 H HA 0.278 4.834 4.556 -0.000 0.000 0.268 67 H C 1.019 176.319 175.328 -0.046 0.000 0.996 67 H CA 0.846 56.868 56.048 -0.043 0.000 1.157 67 H CB 0.021 29.763 29.762 -0.034 0.000 1.355 67 H HN 0.471 nan 8.280 nan 0.000 0.597 68 G N -0.114 108.686 108.800 0.001 0.000 2.280 68 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.277 68 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.277 68 G C -0.892 173.967 174.900 -0.069 0.000 1.288 68 G CA -0.416 44.675 45.100 -0.014 0.000 1.075 68 G HN 0.466 nan 8.290 nan 0.000 0.480 69 V N -1.299 118.560 119.914 -0.092 0.000 2.630 69 V HA 0.942 5.062 4.120 -0.000 0.000 0.305 69 V C -0.010 175.971 176.094 -0.188 0.000 1.046 69 V CA -0.563 61.609 62.300 -0.212 0.000 0.934 69 V CB 1.468 33.125 31.823 -0.277 0.000 1.003 69 V HN 1.655 nan 8.190 nan 0.000 0.451 70 I N 2.031 122.452 120.570 -0.248 0.000 2.913 70 I HA 0.591 4.761 4.170 -0.000 0.000 0.302 70 I C -0.806 175.198 176.117 -0.188 0.000 1.246 70 I CA -0.314 60.891 61.300 -0.159 0.000 1.010 70 I CB 2.457 40.405 38.000 -0.086 0.000 1.259 70 I HN 0.883 nan 8.210 nan 0.000 0.434 71 E N 4.269 124.413 120.200 -0.093 0.000 2.176 71 E HA 0.407 4.757 4.350 -0.000 0.000 0.267 71 E C -0.860 175.732 176.600 -0.014 0.000 0.893 71 E CA -0.660 55.718 56.400 -0.038 0.000 0.761 71 E CB 1.739 31.454 29.700 0.026 0.000 1.133 71 E HN 0.628 nan 8.360 nan 0.000 0.409 72 S N 2.815 118.511 115.700 -0.007 0.000 2.645 72 S HA 0.388 4.858 4.470 -0.000 0.000 0.266 72 S C -0.042 174.563 174.600 0.008 0.000 1.258 72 S CA -0.763 57.435 58.200 -0.002 0.000 0.990 72 S CB 1.190 64.386 63.200 -0.006 0.000 0.967 72 S HN 0.465 nan 8.310 nan 0.000 0.556 73 E N -0.684 119.518 120.200 0.003 0.000 2.308 73 E HA 0.527 4.877 4.350 -0.000 0.000 0.275 73 E C -0.485 176.113 176.600 -0.002 0.000 0.890 73 E CA -0.978 55.425 56.400 0.005 0.000 0.754 73 E CB 2.004 31.708 29.700 0.006 0.000 1.207 73 E HN 0.803 nan 8.360 nan 0.000 0.426 74 G N 2.133 110.932 108.800 -0.001 0.000 2.420 74 G HA2 0.551 4.510 3.960 -0.000 0.000 0.284 74 G HA3 0.551 4.510 3.960 -0.000 0.000 0.284 74 G C -0.436 174.460 174.900 -0.007 0.000 1.177 74 G CA 0.256 45.352 45.100 -0.007 0.000 0.841 74 G HN 0.650 nan 8.290 nan 0.000 0.527 75 K N 0.000 120.394 120.400 -0.010 0.000 2.780 75 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 75 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 75 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543