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 3i84_1_A DATA FIRST_RESID 24 DATA SEQUENCE GTVFTTVEDL GSKILLTcSL DDSXTEVTGH RWLKGGVVLK EDALPGQKTE DATA SEQUENCE FKVDSDDQWG EYScVFLPEP MGTANIQLHG 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 24 G C 0.000 174.784 174.900 -0.194 0.000 0.946 24 G CA 0.000 45.016 45.100 -0.140 0.000 0.502 25 T N 1.117 115.525 114.554 -0.242 0.000 2.794 25 T HA 0.484 4.834 4.350 0.000 0.000 0.296 25 T C 0.113 174.466 174.700 -0.580 0.000 0.949 25 T CA -0.057 61.813 62.100 -0.384 0.000 1.101 25 T CB 1.259 69.896 68.868 -0.385 0.000 0.905 25 T HN 0.492 nan 8.240 nan 0.000 0.516 26 V N 5.039 124.605 119.914 -0.581 0.000 2.487 26 V HA 0.486 4.606 4.120 0.000 0.000 0.298 26 V C -0.734 175.054 176.094 -0.510 0.000 1.028 26 V CA -0.948 61.067 62.300 -0.475 0.000 0.860 26 V CB 1.107 32.829 31.823 -0.170 0.000 0.991 26 V HN 0.730 nan 8.190 nan 0.000 0.427 27 F N 2.644 122.600 119.950 0.010 0.000 2.404 27 F HA 0.684 5.211 4.527 -0.000 0.000 0.339 27 F C 0.821 176.663 175.800 0.069 0.000 1.105 27 F CA -0.537 57.482 58.000 0.032 0.000 1.087 27 F CB 1.852 40.864 39.000 0.020 0.000 1.143 27 F HN 0.535 nan 8.300 nan 0.000 0.491 28 T N -1.437 113.262 114.554 0.242 0.000 2.908 28 T HA 0.813 5.163 4.350 0.000 0.000 0.290 28 T C -0.372 174.426 174.700 0.163 0.000 1.034 28 T CA -0.744 61.470 62.100 0.189 0.000 1.010 28 T CB 1.837 70.793 68.868 0.148 0.000 1.068 28 T HN 0.725 nan 8.240 nan 0.000 0.481 29 T N -1.247 113.396 114.554 0.149 0.000 2.906 29 T HA 0.715 5.066 4.350 0.000 0.000 0.295 29 T C -1.103 173.650 174.700 0.088 0.000 1.075 29 T CA -0.784 61.379 62.100 0.104 0.000 1.005 29 T CB 1.568 70.486 68.868 0.082 0.000 1.136 29 T HN 0.682 nan 8.240 nan 0.000 0.498 30 V N 1.951 121.899 119.914 0.056 0.000 2.483 30 V HA 0.550 4.670 4.120 0.000 0.000 0.297 30 V C -0.660 175.441 176.094 0.011 0.000 1.027 30 V CA -0.717 61.600 62.300 0.028 0.000 0.855 30 V CB 1.513 33.351 31.823 0.026 0.000 0.995 30 V HN 1.015 nan 8.190 nan 0.000 0.424 31 E N 2.713 122.908 120.200 -0.009 0.000 2.218 31 E HA 0.396 4.746 4.350 0.000 0.000 0.263 31 E C -1.522 175.062 176.600 -0.027 0.000 0.879 31 E CA -0.913 55.480 56.400 -0.012 0.000 0.762 31 E CB 2.154 31.846 29.700 -0.012 0.000 1.166 31 E HN 0.566 nan 8.360 nan 0.000 0.415 32 D N 1.865 122.254 120.400 -0.019 0.000 2.424 32 D HA 0.137 4.777 4.640 0.000 0.000 0.244 32 D C -0.696 175.586 176.300 -0.031 0.000 1.134 32 D CA 0.050 54.036 54.000 -0.023 0.000 0.881 32 D CB 0.852 41.645 40.800 -0.013 0.000 1.191 32 D HN 0.122 nan 8.370 nan 0.000 0.445 33 L N 2.679 123.878 121.223 -0.040 0.000 2.480 33 L HA 0.369 4.709 4.340 0.000 0.000 0.253 33 L C 0.867 177.714 176.870 -0.039 0.000 1.324 33 L CA 0.183 54.996 54.840 -0.044 0.000 0.916 33 L CB 0.564 42.585 42.059 -0.063 0.000 1.160 33 L HN 0.665 nan 8.230 nan 0.000 0.503 34 G N 1.791 110.574 108.800 -0.028 0.000 2.565 34 G HA2 -0.402 3.558 3.960 0.000 0.000 0.295 34 G HA3 -0.402 3.558 3.960 0.000 0.000 0.295 34 G C 0.945 175.833 174.900 -0.020 0.000 1.165 34 G CA 0.739 45.826 45.100 -0.023 0.000 0.977 34 G HN 0.878 nan 8.290 nan 0.000 0.546 35 S N 0.582 116.270 115.700 -0.020 0.000 2.528 35 S HA 0.274 4.744 4.470 0.000 0.000 0.219 35 S C 1.043 175.630 174.600 -0.021 0.000 0.985 35 S CA 1.454 59.646 58.200 -0.014 0.000 0.914 35 S CB 0.090 63.285 63.200 -0.009 0.000 0.776 35 S HN 0.771 nan 8.310 nan 0.000 0.526 36 K N 1.253 121.629 120.400 -0.039 0.000 2.148 36 K HA 0.643 4.963 4.320 0.000 0.000 0.239 36 K C -0.120 176.441 176.600 -0.065 0.000 1.018 36 K CA -0.757 55.494 56.287 -0.061 0.000 0.923 36 K CB 0.913 33.360 32.500 -0.088 0.000 1.117 36 K HN 0.422 nan 8.250 nan 0.000 0.477 37 I N -1.625 118.890 120.570 -0.092 0.000 2.730 37 I HA 0.464 4.634 4.170 0.000 0.000 0.298 37 I C -1.439 174.593 176.117 -0.141 0.000 1.089 37 I CA -1.358 59.885 61.300 -0.095 0.000 1.041 37 I CB 1.664 39.616 38.000 -0.080 0.000 1.235 37 I HN 0.306 nan 8.210 nan 0.000 0.423 38 L N 5.798 126.950 121.223 -0.119 0.000 2.305 38 L HA 0.582 4.922 4.340 0.000 0.000 0.284 38 L C -0.996 175.811 176.870 -0.104 0.000 1.013 38 L CA -0.323 54.432 54.840 -0.142 0.000 0.819 38 L CB 1.373 43.369 42.059 -0.106 0.000 1.227 38 L HN 0.587 nan 8.230 nan 0.000 0.417 39 L N 4.455 125.590 121.223 -0.146 0.000 2.307 39 L HA 0.677 5.017 4.340 0.000 0.000 0.282 39 L C 0.247 177.170 176.870 0.090 0.000 1.051 39 L CA -0.495 54.330 54.840 -0.026 0.000 0.804 39 L CB 1.551 43.566 42.059 -0.073 0.000 1.197 39 L HN 0.727 nan 8.230 nan 0.000 0.431 40 T N -0.952 113.745 114.554 0.238 0.000 2.906 40 T HA 0.676 5.027 4.350 0.000 0.000 0.295 40 T C -0.780 174.140 174.700 0.366 0.000 1.075 40 T CA -0.654 61.638 62.100 0.320 0.000 1.005 40 T CB 1.807 70.786 68.868 0.185 0.000 1.136 40 T HN 0.582 nan 8.240 nan 0.000 0.498 41 c N 1.557 120.382 118.600 0.375 0.000 2.698 41 c HA 0.865 5.435 4.570 0.000 0.000 0.309 41 c C -0.284 174.065 174.090 0.432 0.000 1.186 41 c CA -0.626 55.902 56.329 0.332 0.000 1.474 41 c CB 1.708 44.366 42.510 0.247 0.000 2.020 41 c HN 1.022 nan 8.230 nan 0.000 0.474 42 S N 1.903 117.802 115.700 0.331 0.000 2.594 42 S HA 0.602 5.072 4.470 0.000 0.000 0.296 42 S C -0.947 173.644 174.600 -0.016 0.000 1.124 42 S CA -0.439 57.904 58.200 0.238 0.000 1.011 42 S CB 1.405 64.748 63.200 0.238 0.000 1.016 42 S HN 0.614 nan 8.310 nan 0.000 0.485 43 L N 3.125 124.125 121.223 -0.373 0.000 2.276 43 L HA 0.462 4.802 4.340 0.000 0.000 0.286 43 L C -0.287 176.455 176.870 -0.214 0.000 1.061 43 L CA -0.165 54.318 54.840 -0.595 0.000 0.807 43 L CB 0.608 41.976 42.059 -1.151 0.000 1.177 43 L HN 0.485 nan 8.230 nan 0.000 0.429 44 D N 3.531 123.856 120.400 -0.125 0.000 2.417 44 D HA 0.126 4.767 4.640 0.000 0.000 0.250 44 D C -0.126 176.146 176.300 -0.047 0.000 1.166 44 D CA 0.862 54.868 54.000 0.011 0.000 0.881 44 D CB 0.629 41.485 40.800 0.093 0.000 1.164 44 D HN 0.796 nan 8.370 nan 0.000 0.467 45 D N 1.823 122.215 120.400 -0.014 0.000 2.648 45 D HA 0.419 5.059 4.640 0.000 0.000 0.229 45 D C 0.776 177.058 176.300 -0.029 0.000 1.119 45 D CA 0.997 54.984 54.000 -0.021 0.000 0.850 45 D CB -0.345 40.456 40.800 0.001 0.000 1.169 45 D HN 0.835 nan 8.370 nan 0.000 0.489 49 E N 1.443 121.645 120.200 0.003 0.000 1.800 49 E HA 0.517 4.867 4.350 0.000 0.000 0.262 49 E C -0.019 176.586 176.600 0.008 0.000 1.219 49 E CA -0.236 56.169 56.400 0.008 0.000 1.051 49 E CB -0.959 28.742 29.700 0.002 0.000 1.074 49 E HN 0.807 nan 8.360 nan 0.000 0.433 50 V N 2.593 122.521 119.914 0.023 0.000 2.481 50 V HA 0.418 4.538 4.120 0.000 0.000 0.286 50 V C 1.570 177.647 176.094 -0.027 0.000 1.042 50 V CA 0.395 62.702 62.300 0.012 0.000 0.928 50 V CB 1.709 33.584 31.823 0.087 0.000 0.986 50 V HN 0.855 nan 8.190 nan 0.000 0.462 51 T N 0.092 114.604 114.554 -0.071 0.000 3.010 51 T HA 0.533 4.883 4.350 0.000 0.000 0.257 51 T C 0.562 175.196 174.700 -0.110 0.000 1.020 51 T CA 0.413 62.477 62.100 -0.061 0.000 0.938 51 T CB 0.548 69.393 68.868 -0.038 0.000 1.049 51 T HN 1.117 nan 8.240 nan 0.000 0.522 52 G N -0.314 108.328 108.800 -0.264 0.000 2.342 52 G HA2 0.552 4.512 3.960 0.000 0.000 0.297 52 G HA3 0.552 4.512 3.960 0.000 0.000 0.297 52 G C -2.300 172.188 174.900 -0.686 0.000 1.313 52 G CA -0.984 43.918 45.100 -0.329 0.000 0.830 52 G HN 0.435 nan 8.290 nan 0.000 0.506 53 H N -0.975 118.053 119.070 -0.071 0.000 2.961 53 H HA 0.829 5.385 4.556 -0.000 0.000 0.371 53 H C -0.229 175.026 175.328 -0.123 0.000 1.190 53 H CA -0.728 55.202 56.048 -0.197 0.000 1.138 53 H CB 2.418 32.059 29.762 -0.203 0.000 1.816 53 H HN 0.569 nan 8.280 nan 0.000 0.551 54 R N 1.399 121.829 120.500 -0.117 0.000 2.673 54 R HA 0.400 4.740 4.340 0.000 0.000 0.281 54 R C -1.884 174.289 176.300 -0.212 0.000 0.991 54 R CA -0.835 55.225 56.100 -0.066 0.000 0.896 54 R CB 1.596 31.841 30.300 -0.091 0.000 1.201 54 R HN 0.600 nan 8.270 nan 0.000 0.457 55 W N 4.192 125.423 121.300 -0.116 0.000 2.736 55 W HA 0.524 5.184 4.660 -0.000 0.000 0.335 55 W C -1.096 175.283 176.519 -0.234 0.000 1.059 55 W CA -0.485 56.734 57.345 -0.210 0.000 1.226 55 W CB 1.584 30.817 29.460 -0.379 0.000 1.416 55 W HN 0.278 nan 8.180 nan 0.000 0.505 56 L N 2.489 123.702 121.223 -0.016 0.000 2.354 56 L HA 0.582 4.922 4.340 0.000 0.000 0.264 56 L C -0.441 176.308 176.870 -0.201 0.000 1.008 56 L CA -1.146 53.633 54.840 -0.103 0.000 0.819 56 L CB 1.967 43.962 42.059 -0.106 0.000 1.339 56 L HN 0.254 nan 8.230 nan 0.000 0.420 57 K N 0.646 120.853 120.400 -0.321 0.000 2.426 57 K HA 0.576 4.896 4.320 0.000 0.000 0.254 57 K C 0.490 176.884 176.600 -0.344 0.000 0.936 57 K CA -0.112 55.831 56.287 -0.573 0.000 0.801 57 K CB 1.533 33.511 32.500 -0.870 0.000 1.139 57 K HN 0.750 nan 8.250 nan 0.000 0.424 58 G N 2.853 111.481 108.800 -0.287 0.000 2.341 58 G HA2 -0.245 3.715 3.960 0.000 0.000 0.292 58 G HA3 -0.245 3.715 3.960 0.000 0.000 0.292 58 G C 0.770 175.611 174.900 -0.097 0.000 1.021 58 G CA 0.702 45.717 45.100 -0.142 0.000 0.905 58 G HN 1.490 nan 8.290 nan 0.000 0.508 59 G N -3.290 105.447 108.800 -0.105 0.000 2.184 59 G HA2 -0.066 3.895 3.960 0.000 0.000 0.264 59 G HA3 -0.066 3.895 3.960 0.000 0.000 0.264 59 G C 0.421 175.279 174.900 -0.071 0.000 0.975 59 G CA 0.695 45.750 45.100 -0.075 0.000 0.642 59 G HN 1.684 nan 8.290 nan 0.000 0.536 60 V N 1.159 121.021 119.914 -0.087 0.000 2.427 60 V HA 0.557 4.677 4.120 0.000 0.000 0.286 60 V C 1.022 177.073 176.094 -0.072 0.000 1.034 60 V CA -0.864 61.396 62.300 -0.066 0.000 0.893 60 V CB 1.850 33.638 31.823 -0.059 0.000 0.982 60 V HN 0.217 nan 8.190 nan 0.000 0.452 61 V N 6.284 126.172 119.914 -0.044 0.000 2.637 61 V HA 0.127 4.247 4.120 0.000 0.000 0.296 61 V C 0.963 177.047 176.094 -0.017 0.000 1.046 61 V CA 0.403 62.684 62.300 -0.031 0.000 1.066 61 V CB 1.091 32.907 31.823 -0.013 0.000 0.968 61 V HN 0.741 nan 8.190 nan 0.000 0.483 62 L N 3.182 124.399 121.223 -0.009 0.000 2.467 62 L HA 0.374 4.714 4.340 0.000 0.000 0.213 62 L C 0.796 177.730 176.870 0.105 0.000 1.053 62 L CA 0.424 55.282 54.840 0.030 0.000 0.847 62 L CB 0.225 42.260 42.059 -0.040 0.000 1.075 62 L HN 0.618 nan 8.230 nan 0.000 0.479 63 K N 0.516 120.991 120.400 0.124 0.000 2.562 63 K HA 0.335 4.655 4.320 0.000 0.000 0.267 63 K C -1.635 175.061 176.600 0.160 0.000 0.938 63 K CA -0.491 55.901 56.287 0.175 0.000 0.840 63 K CB 2.850 35.525 32.500 0.292 0.000 1.390 63 K HN -0.101 nan 8.250 nan 0.000 0.428 64 E N 2.526 122.803 120.200 0.129 0.000 2.314 64 E HA 0.272 4.622 4.350 0.000 0.000 0.272 64 E C -1.773 174.895 176.600 0.114 0.000 0.884 64 E CA -0.628 55.837 56.400 0.108 0.000 0.753 64 E CB 1.657 31.389 29.700 0.054 0.000 1.213 64 E HN 0.688 nan 8.360 nan 0.000 0.432 65 D N 1.443 121.923 120.400 0.132 0.000 2.493 65 D HA 0.565 5.205 4.640 0.000 0.000 0.239 65 D C -0.829 175.526 176.300 0.092 0.000 1.049 65 D CA -0.841 53.233 54.000 0.125 0.000 1.008 65 D CB 1.643 42.543 40.800 0.167 0.000 1.398 65 D HN 0.322 nan 8.370 nan 0.000 0.513 66 A N 0.481 123.347 122.820 0.077 0.000 2.701 66 A HA 0.391 4.711 4.320 0.000 0.000 0.297 66 A C -0.323 177.298 177.584 0.062 0.000 1.197 66 A CA -0.556 51.506 52.037 0.042 0.000 0.963 66 A CB -0.663 18.355 19.000 0.029 0.000 1.175 66 A HN 0.455 nan 8.150 nan 0.000 0.531 67 L N 1.312 122.611 121.223 0.126 0.000 2.334 67 L HA 0.413 4.753 4.340 0.000 0.000 0.277 67 L C -2.078 174.905 176.870 0.189 0.000 1.075 67 L CA -2.163 52.773 54.840 0.160 0.000 0.804 67 L CB 1.315 43.493 42.059 0.199 0.000 1.174 67 L HN 0.151 nan 8.230 nan 0.000 0.438 68 P HA 0.434 nan 4.420 nan 0.000 0.279 68 P C -0.401 177.070 177.300 0.285 0.000 1.282 68 P CA -0.229 62.961 63.100 0.150 0.000 0.788 68 P CB 1.012 32.770 31.700 0.096 0.000 1.139 69 G N -0.515 108.451 108.800 0.276 0.000 2.653 69 G HA2 -0.072 3.888 3.960 0.000 0.000 0.656 69 G HA3 -0.072 3.888 3.960 0.000 0.000 0.656 69 G C -0.125 175.042 174.900 0.445 0.000 1.419 69 G CA -0.593 44.688 45.100 0.301 0.000 0.862 69 G HN 0.406 nan 8.290 nan 0.000 0.639 70 Q N -0.395 119.581 119.800 0.292 0.000 2.444 70 Q HA 0.106 4.446 4.340 0.000 0.000 0.206 70 Q C 1.027 177.255 176.000 0.379 0.000 0.948 70 Q CA 0.795 56.754 55.803 0.261 0.000 0.946 70 Q CB 0.328 29.117 28.738 0.085 0.000 1.027 70 Q HN 0.488 nan 8.270 nan 0.000 0.513 71 K N 0.088 120.699 120.400 0.352 0.000 2.371 71 K HA 0.399 4.719 4.320 0.000 0.000 0.251 71 K C -1.330 175.330 176.600 0.100 0.000 0.934 71 K CA -0.331 56.127 56.287 0.285 0.000 0.798 71 K CB 2.196 34.797 32.500 0.168 0.000 1.204 71 K HN -0.178 nan 8.250 nan 0.000 0.427 72 T N 1.696 116.310 114.554 0.099 0.000 2.903 72 T HA 0.399 4.749 4.350 0.000 0.000 0.299 72 T C -1.925 172.958 174.700 0.305 0.000 1.093 72 T CA -0.610 61.483 62.100 -0.011 0.000 1.002 72 T CB 1.205 69.899 68.868 -0.291 0.000 1.127 72 T HN 0.791 nan 8.240 nan 0.000 0.488 73 E N 2.220 122.545 120.200 0.209 0.000 2.408 73 E HA 0.706 5.056 4.350 0.000 0.000 0.275 73 E C -1.863 174.492 176.600 -0.409 0.000 0.935 73 E CA -1.011 55.398 56.400 0.015 0.000 0.775 73 E CB 2.216 31.891 29.700 -0.042 0.000 1.277 73 E HN 0.448 nan 8.360 nan 0.000 0.455 74 F N 1.092 120.510 119.950 -0.888 0.000 2.605 74 F HA 0.415 4.942 4.527 0.000 0.000 0.320 74 F C -1.351 174.066 175.800 -0.638 0.000 1.159 74 F CA -0.670 56.715 58.000 -1.026 0.000 0.999 74 F CB 2.067 39.928 39.000 -1.899 0.000 1.258 74 F HN 0.517 nan 8.300 nan 0.000 0.464 75 K N 5.177 125.008 120.400 -0.949 0.000 2.183 75 K HA 0.735 5.055 4.320 0.000 0.000 0.274 75 K C -1.739 174.500 176.600 -0.602 0.000 1.009 75 K CA -0.561 55.364 56.287 -0.603 0.000 0.888 75 K CB 1.375 33.606 32.500 -0.448 0.000 1.078 75 K HN 0.505 nan 8.250 nan 0.000 0.459 76 V N 4.245 123.963 119.914 -0.328 0.000 2.409 76 V HA 0.167 4.287 4.120 0.000 0.000 0.291 76 V C -0.537 175.485 176.094 -0.120 0.000 1.020 76 V CA -1.096 61.087 62.300 -0.195 0.000 0.848 76 V CB 1.475 33.171 31.823 -0.210 0.000 0.990 76 V HN 0.852 nan 8.190 nan 0.000 0.430 77 D N 2.474 122.831 120.400 -0.071 0.000 2.368 77 D HA 0.154 4.794 4.640 0.000 0.000 0.240 77 D C 1.409 177.717 176.300 0.013 0.000 1.169 77 D CA 0.067 54.048 54.000 -0.031 0.000 0.906 77 D CB 1.142 41.935 40.800 -0.011 0.000 1.187 77 D HN 0.535 nan 8.370 nan 0.000 0.435 78 S N 0.860 116.572 115.700 0.020 0.000 2.368 78 S HA -0.223 4.247 4.470 0.000 0.000 0.226 78 S C 1.189 175.847 174.600 0.097 0.000 1.044 78 S CA 1.355 59.582 58.200 0.046 0.000 1.062 78 S CB -0.217 63.004 63.200 0.035 0.000 0.931 78 S HN 0.505 nan 8.310 nan 0.000 0.440 79 D N 1.289 121.753 120.400 0.107 0.000 2.263 79 D HA -0.048 4.592 4.640 0.000 0.000 0.208 79 D C 0.866 177.345 176.300 0.299 0.000 0.971 79 D CA 0.852 54.953 54.000 0.167 0.000 0.867 79 D CB -0.334 40.546 40.800 0.134 0.000 0.929 79 D HN 0.394 nan 8.370 nan 0.000 0.492 80 D N 0.136 120.670 120.400 0.223 0.000 2.340 80 D HA -0.000 4.640 4.640 0.000 0.000 0.217 80 D C 0.242 176.566 176.300 0.040 0.000 1.081 80 D CA 0.059 54.165 54.000 0.176 0.000 0.842 80 D CB 0.058 40.926 40.800 0.112 0.000 0.934 80 D HN 0.282 nan 8.370 nan 0.000 0.511 81 Q N 1.441 121.350 119.800 0.182 0.000 3.184 81 Q HA 0.127 4.467 4.340 0.000 0.000 0.288 81 Q C -0.352 175.813 176.000 0.274 0.000 1.412 81 Q CA -0.129 55.758 55.803 0.140 0.000 0.991 81 Q CB 0.056 28.854 28.738 0.100 0.000 1.688 81 Q HN 0.295 nan 8.270 nan 0.000 0.554 82 W N -0.976 120.430 121.300 0.177 0.000 3.074 82 W HA 0.668 5.329 4.660 0.001 0.000 0.332 82 W C -0.095 176.521 176.519 0.162 0.000 1.253 82 W CA -0.571 56.855 57.345 0.135 0.000 1.180 82 W CB 0.010 29.519 29.460 0.081 0.000 1.445 82 W HN 0.436 nan 8.180 nan 0.000 0.573 83 G N 1.109 110.112 108.800 0.338 0.000 2.698 83 G HA2 -0.171 3.789 3.960 0.000 0.000 0.225 83 G HA3 -0.171 3.789 3.960 0.000 0.000 0.225 83 G C -1.339 173.581 174.900 0.033 0.000 1.345 83 G CA -0.046 45.131 45.100 0.129 0.000 0.871 83 G HN 0.986 nan 8.290 nan 0.000 0.540 84 E N -0.365 119.787 120.200 -0.080 0.000 2.165 84 E HA 0.623 4.974 4.350 0.000 0.000 0.266 84 E C -0.989 175.532 176.600 -0.131 0.000 0.889 84 E CA -0.751 55.642 56.400 -0.011 0.000 0.756 84 E CB 0.765 30.465 29.700 -0.000 0.000 1.131 84 E HN 0.453 nan 8.360 nan 0.000 0.411 85 Y N 1.405 121.687 120.300 -0.031 0.000 2.419 85 Y HA 0.428 4.978 4.550 0.000 0.000 0.328 85 Y C 0.161 176.057 175.900 -0.007 0.000 1.162 85 Y CA -0.408 57.686 58.100 -0.011 0.000 1.174 85 Y CB 2.193 40.697 38.460 0.074 0.000 1.228 85 Y HN 0.365 nan 8.280 nan 0.000 0.473 86 S N 0.779 116.527 115.700 0.080 0.000 2.548 86 S HA 0.649 5.119 4.470 0.000 0.000 0.286 86 S C -1.227 173.145 174.600 -0.379 0.000 1.098 86 S CA -0.891 57.249 58.200 -0.100 0.000 0.930 86 S CB 1.001 64.132 63.200 -0.114 0.000 1.070 86 S HN 0.773 nan 8.310 nan 0.000 0.480 87 c N 0.704 118.934 118.600 -0.618 0.000 2.493 87 c HA 0.991 5.561 4.570 0.000 0.000 0.326 87 c C -0.597 173.148 174.090 -0.575 0.000 1.200 87 c CA -0.778 54.894 56.329 -1.096 0.000 1.739 87 c CB 0.091 41.698 42.510 -1.506 0.000 2.300 87 c HN 0.585 nan 8.230 nan 0.000 0.500 88 V N 1.873 121.436 119.914 -0.583 0.000 2.686 88 V HA 0.484 4.604 4.120 0.000 0.000 0.306 88 V C -0.978 174.905 176.094 -0.351 0.000 1.065 88 V CA -0.144 61.983 62.300 -0.289 0.000 0.894 88 V CB 1.478 33.181 31.823 -0.200 0.000 1.004 88 V HN 0.797 nan 8.190 nan 0.000 0.424 89 F N 4.465 124.344 119.950 -0.118 0.000 2.410 89 F HA 0.596 5.123 4.527 -0.000 0.000 0.349 89 F C 0.187 175.907 175.800 -0.133 0.000 1.117 89 F CA -0.513 57.422 58.000 -0.107 0.000 1.104 89 F CB 1.268 40.232 39.000 -0.060 0.000 1.122 89 F HN 0.204 nan 8.300 nan 0.000 0.483 90 L N 6.429 127.613 121.223 -0.066 0.000 2.289 90 L HA 0.473 4.813 4.340 0.000 0.000 0.285 90 L C -2.159 174.687 176.870 -0.041 0.000 1.049 90 L CA -1.844 52.958 54.840 -0.063 0.000 0.804 90 L CB 1.136 43.134 42.059 -0.101 0.000 1.195 90 L HN 0.365 nan 8.230 nan 0.000 0.428 91 P HA 0.241 nan 4.420 nan 0.000 0.284 91 P C -0.820 176.468 177.300 -0.020 0.000 1.287 91 P CA -0.772 62.319 63.100 -0.016 0.000 0.824 91 P CB 0.826 32.518 31.700 -0.012 0.000 1.180 92 E N 0.304 120.495 120.200 -0.015 0.000 2.418 92 E HA 0.112 4.463 4.350 0.000 0.000 0.261 92 E C -1.767 174.826 176.600 -0.012 0.000 1.070 92 E CA -1.054 55.339 56.400 -0.012 0.000 0.931 92 E CB -0.953 28.742 29.700 -0.008 0.000 0.954 92 E HN 0.374 nan 8.360 nan 0.000 0.439 93 P HA -0.112 nan 4.420 nan 0.000 0.266 93 P C 0.326 177.620 177.300 -0.010 0.000 1.193 93 P CA 0.488 63.582 63.100 -0.010 0.000 0.770 93 P CB 0.375 32.070 31.700 -0.009 0.000 0.836 94 M N 0.136 119.730 119.600 -0.010 0.000 2.541 94 M HA 0.315 4.795 4.480 0.000 0.000 0.252 94 M C 0.517 176.812 176.300 -0.008 0.000 1.125 94 M CA 0.636 55.930 55.300 -0.009 0.000 1.091 94 M CB 0.175 32.769 32.600 -0.010 0.000 1.420 94 M HN 0.250 nan 8.290 nan 0.000 0.486 95 G N 0.986 109.782 108.800 -0.008 0.000 2.755 95 G HA2 0.527 4.487 3.960 0.000 0.000 0.297 95 G HA3 0.527 4.487 3.960 0.000 0.000 0.297 95 G C -1.282 173.614 174.900 -0.007 0.000 1.441 95 G CA -0.319 44.777 45.100 -0.007 0.000 0.964 95 G HN 0.283 nan 8.290 nan 0.000 0.540 96 T N -1.710 112.840 114.554 -0.006 0.000 2.883 96 T HA 0.950 5.300 4.350 0.000 0.000 0.301 96 T C -0.304 174.392 174.700 -0.006 0.000 1.158 96 T CA -0.163 61.933 62.100 -0.006 0.000 1.007 96 T CB 2.089 70.954 68.868 -0.005 0.000 1.186 96 T HN 2.148 nan 8.240 nan 0.000 0.499 97 A N 1.572 124.387 122.820 -0.007 0.000 2.593 97 A HA 0.847 5.167 4.320 0.000 0.000 0.290 97 A C -1.285 176.293 177.584 -0.010 0.000 1.126 97 A CA -1.219 50.813 52.037 -0.008 0.000 0.695 97 A CB 1.275 20.269 19.000 -0.009 0.000 1.290 97 A HN 0.938 nan 8.150 nan 0.000 0.414 98 N N -0.708 117.985 118.700 -0.012 0.000 2.319 98 N HA 0.744 5.484 4.740 0.000 0.000 0.305 98 N C -1.420 174.076 175.510 -0.023 0.000 1.103 98 N CA -0.404 52.637 53.050 -0.015 0.000 0.815 98 N CB 2.194 40.674 38.487 -0.012 0.000 1.288 98 N HN 0.537 nan 8.380 nan 0.000 0.493 99 I N 1.216 121.766 120.570 -0.033 0.000 2.533 99 I HA 0.251 4.421 4.170 0.000 0.000 0.290 99 I C -0.847 175.223 176.117 -0.078 0.000 1.056 99 I CA -0.613 60.658 61.300 -0.049 0.000 1.057 99 I CB 2.050 40.024 38.000 -0.043 0.000 1.240 99 I HN 0.312 nan 8.210 nan 0.000 0.423 100 Q N 6.291 126.019 119.800 -0.119 0.000 2.316 100 Q HA 0.694 5.034 4.340 0.000 0.000 0.264 100 Q C -1.384 174.423 176.000 -0.321 0.000 0.987 100 Q CA -0.746 54.916 55.803 -0.235 0.000 0.852 100 Q CB 2.990 31.577 28.738 -0.252 0.000 1.287 100 Q HN 0.496 nan 8.270 nan 0.000 0.448 101 L N 2.819 123.811 121.223 -0.386 0.000 2.356 101 L HA 0.555 4.895 4.340 0.000 0.000 0.277 101 L C -0.850 175.814 176.870 -0.343 0.000 0.996 101 L CA -0.613 54.060 54.840 -0.278 0.000 0.822 101 L CB 1.431 43.422 42.059 -0.113 0.000 1.256 101 L HN 0.645 nan 8.230 nan 0.000 0.413 102 H N 0.887 119.958 119.070 0.001 0.000 2.679 102 H HA 0.530 5.086 4.556 0.000 0.000 0.360 102 H C 0.135 175.463 175.328 0.001 0.000 1.105 102 H CA -0.756 55.293 56.048 0.001 0.000 1.196 102 H CB 2.248 32.011 29.762 0.001 0.000 1.636 102 H HN 0.741 nan 8.280 nan 0.000 0.531 103 G N 0.000 108.883 108.800 0.139 0.000 5.446 103 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 103 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 103 G CA 0.000 45.142 45.100 0.071 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925