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 3k2m_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSSVSSVPTK LEVVAATPTS LLISWDAPMS SSSVYYYRIT YGETGGNSPV DATA SEQUENCE QEFTVPYSSS TATISGLSPG VDYTITVYAW GEDSAGYMFM YSPISINYRT DATA SEQUENCE C 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.874 174.900 -0.044 0.000 0.946 1 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 2 S N 0.735 116.407 115.700 -0.047 0.000 2.562 2 S HA 0.712 5.182 4.470 0.000 0.000 0.281 2 S C 0.787 175.354 174.600 -0.055 0.000 1.333 2 S CA 0.595 58.759 58.200 -0.061 0.000 1.052 2 S CB 0.727 63.891 63.200 -0.060 0.000 0.884 2 S HN 1.859 nan 8.310 nan 0.000 0.506 3 S N 2.858 118.516 115.700 -0.070 0.000 2.588 3 S HA 0.804 5.274 4.470 0.000 0.000 0.275 3 S C -0.716 173.848 174.600 -0.060 0.000 1.130 3 S CA -0.491 57.678 58.200 -0.052 0.000 0.855 3 S CB 1.299 64.473 63.200 -0.042 0.000 1.116 3 S HN 1.325 nan 8.310 nan 0.000 0.472 4 V N -1.049 118.852 119.914 -0.022 0.000 3.078 4 V HA 0.967 5.087 4.120 0.000 0.000 0.311 4 V C -0.524 175.609 176.094 0.065 0.000 1.138 4 V CA -0.587 61.718 62.300 0.007 0.000 1.007 4 V CB 1.415 33.241 31.823 0.005 0.000 1.045 4 V HN 0.984 nan 8.190 nan 0.000 0.432 5 S N 0.807 116.605 115.700 0.163 0.000 2.568 5 S HA 0.658 5.128 4.470 0.000 0.000 0.293 5 S C -0.323 174.390 174.600 0.188 0.000 1.089 5 S CA -0.572 57.736 58.200 0.181 0.000 0.945 5 S CB 1.949 65.292 63.200 0.239 0.000 1.077 5 S HN 0.937 nan 8.310 nan 0.000 0.485 6 S N 1.689 117.434 115.700 0.075 0.000 2.448 6 S HA 0.521 4.991 4.470 0.000 0.000 0.279 6 S C -0.720 173.846 174.600 -0.056 0.000 1.195 6 S CA -0.463 57.750 58.200 0.021 0.000 1.051 6 S CB 0.185 63.385 63.200 -0.000 0.000 0.948 6 S HN 0.455 nan 8.310 nan 0.000 0.493 7 V N 6.596 126.451 119.914 -0.098 0.000 2.668 7 V HA 0.364 4.484 4.120 0.000 0.000 0.304 7 V C -2.367 173.684 176.094 -0.072 0.000 1.071 7 V CA -1.900 60.281 62.300 -0.198 0.000 0.894 7 V CB 2.037 33.458 31.823 -0.670 0.000 1.008 7 V HN 0.545 nan 8.190 nan 0.000 0.425 8 P HA 0.228 nan 4.420 nan 0.000 0.282 8 P C 0.715 178.006 177.300 -0.014 0.000 1.286 8 P CA 0.106 63.214 63.100 0.014 0.000 0.777 8 P CB 0.479 32.182 31.700 0.005 0.000 1.184 9 T N -4.993 109.571 114.554 0.017 0.000 3.003 9 T HA 0.293 4.643 4.350 0.000 0.000 0.261 9 T C 0.207 174.914 174.700 0.012 0.000 1.003 9 T CA 0.032 62.134 62.100 0.003 0.000 0.917 9 T CB 0.066 68.934 68.868 0.001 0.000 1.084 9 T HN 0.300 nan 8.240 nan 0.000 0.522 10 K N 0.382 120.803 120.400 0.035 0.000 2.525 10 K HA 0.640 4.960 4.320 0.000 0.000 0.254 10 K C -2.436 174.204 176.600 0.065 0.000 0.934 10 K CA -1.031 55.276 56.287 0.033 0.000 0.802 10 K CB 2.208 34.723 32.500 0.024 0.000 1.295 10 K HN 0.113 nan 8.250 nan 0.000 0.433 11 L N 2.860 124.109 121.223 0.043 0.000 2.409 11 L HA 0.517 4.857 4.340 0.000 0.000 0.272 11 L C -1.579 175.303 176.870 0.020 0.000 0.980 11 L CA 0.065 54.941 54.840 0.060 0.000 0.826 11 L CB 1.885 43.956 42.059 0.022 0.000 1.268 11 L HN 0.711 nan 8.230 nan 0.000 0.407 12 E N 4.414 124.621 120.200 0.011 0.000 2.266 12 E HA 0.757 5.107 4.350 0.000 0.000 0.268 12 E C -1.395 175.148 176.600 -0.096 0.000 0.879 12 E CA -0.907 55.465 56.400 -0.046 0.000 0.762 12 E CB 2.961 32.634 29.700 -0.046 0.000 1.199 12 E HN 0.487 nan 8.360 nan 0.000 0.422 13 V N -0.855 118.933 119.914 -0.209 0.000 2.971 13 V HA 0.827 4.947 4.120 0.000 0.000 0.309 13 V C -0.974 174.800 176.094 -0.534 0.000 1.130 13 V CA -0.774 61.302 62.300 -0.373 0.000 0.964 13 V CB 1.847 33.360 31.823 -0.516 0.000 1.029 13 V HN 0.473 nan 8.190 nan 0.000 0.427 14 V N 2.097 121.757 119.914 -0.424 0.000 3.048 14 V HA 0.883 5.003 4.120 0.000 0.000 0.303 14 V C 0.219 176.288 176.094 -0.042 0.000 1.214 14 V CA 0.087 62.257 62.300 -0.217 0.000 0.984 14 V CB 2.191 33.968 31.823 -0.076 0.000 1.054 14 V HN 2.003 nan 8.190 nan 0.000 0.430 15 A N 3.946 126.880 122.820 0.189 0.000 2.450 15 A HA 0.709 5.029 4.320 0.000 0.000 0.255 15 A C 1.066 178.688 177.584 0.065 0.000 1.096 15 A CA 0.521 52.662 52.037 0.174 0.000 0.778 15 A CB 0.998 20.122 19.000 0.206 0.000 1.031 15 A HN 1.873 nan 8.150 nan 0.000 0.494 16 A N 2.357 125.194 122.820 0.029 0.000 1.924 16 A HA 0.423 4.743 4.320 0.000 0.000 0.211 16 A C 1.304 178.893 177.584 0.009 0.000 1.198 16 A CA 1.710 53.750 52.037 0.005 0.000 0.657 16 A CB -0.271 18.718 19.000 -0.018 0.000 0.852 16 A HN 1.500 nan 8.150 nan 0.000 0.454 17 T N -5.933 108.628 114.554 0.012 0.000 2.812 17 T HA 0.517 4.867 4.350 0.000 0.000 0.294 17 T C -2.756 171.958 174.700 0.024 0.000 1.159 17 T CA -1.211 60.897 62.100 0.013 0.000 1.008 17 T CB 1.254 70.122 68.868 0.001 0.000 1.289 17 T HN -0.133 nan 8.240 nan 0.000 0.514 18 P HA -0.007 nan 4.420 nan 0.000 0.222 18 P C 1.155 178.477 177.300 0.038 0.000 1.142 18 P CA 1.332 64.453 63.100 0.034 0.000 0.788 18 P CB -0.121 31.596 31.700 0.028 0.000 0.767 19 T N -5.735 108.830 114.554 0.019 0.000 3.084 19 T HA 0.315 4.665 4.350 0.000 0.000 0.270 19 T C 0.329 175.007 174.700 -0.037 0.000 1.008 19 T CA -0.190 61.914 62.100 0.007 0.000 0.900 19 T CB -0.336 68.537 68.868 0.007 0.000 1.084 19 T HN 0.114 nan 8.240 nan 0.000 0.538 20 S N 0.567 116.247 115.700 -0.034 0.000 2.579 20 S HA 0.787 5.257 4.470 0.000 0.000 0.272 20 S C -1.404 173.170 174.600 -0.044 0.000 1.141 20 S CA -1.041 57.116 58.200 -0.071 0.000 0.843 20 S CB 1.630 64.791 63.200 -0.065 0.000 1.122 20 S HN 0.285 nan 8.310 nan 0.000 0.468 21 L N 1.466 122.644 121.223 -0.075 0.000 2.370 21 L HA 0.651 4.991 4.340 0.000 0.000 0.266 21 L C -1.315 175.519 176.870 -0.060 0.000 1.002 21 L CA -1.074 53.735 54.840 -0.052 0.000 0.818 21 L CB 1.923 43.941 42.059 -0.068 0.000 1.325 21 L HN 0.709 nan 8.230 nan 0.000 0.418 22 L N 4.392 125.579 121.223 -0.060 0.000 2.282 22 L HA 0.652 4.992 4.340 0.000 0.000 0.288 22 L C -0.488 176.345 176.870 -0.061 0.000 1.033 22 L CA -0.097 54.711 54.840 -0.054 0.000 0.807 22 L CB 1.246 43.270 42.059 -0.059 0.000 1.209 22 L HN 0.492 nan 8.230 nan 0.000 0.423 23 I N 2.031 122.598 120.570 -0.006 0.000 2.740 23 I HA 0.936 5.107 4.170 0.000 0.000 0.303 23 I C -0.721 175.412 176.117 0.026 0.000 1.044 23 I CA -0.424 60.897 61.300 0.035 0.000 1.064 23 I CB 2.327 40.403 38.000 0.126 0.000 1.249 23 I HN 0.705 nan 8.210 nan 0.000 0.433 24 S N 3.047 118.760 115.700 0.021 0.000 2.541 24 S HA 0.808 5.278 4.470 0.000 0.000 0.271 24 S C -1.350 173.264 174.600 0.023 0.000 1.133 24 S CA -0.710 57.393 58.200 -0.162 0.000 0.876 24 S CB 1.115 64.189 63.200 -0.211 0.000 1.105 24 S HN 1.043 nan 8.310 nan 0.000 0.470 25 W N 0.471 121.684 121.300 -0.145 0.000 3.038 25 W HA 0.715 5.376 4.660 0.001 0.000 0.347 25 W C -1.253 175.188 176.519 -0.131 0.000 1.219 25 W CA -0.836 56.419 57.345 -0.151 0.000 1.142 25 W CB 0.152 29.487 29.460 -0.209 0.000 1.484 25 W HN 0.694 nan 8.180 nan 0.000 0.586 26 D N 1.288 121.763 120.400 0.125 0.000 2.304 26 D HA 0.397 5.037 4.640 0.000 0.000 0.250 26 D C 0.048 176.391 176.300 0.072 0.000 1.107 26 D CA -0.265 53.755 54.000 0.034 0.000 0.885 26 D CB 1.458 42.286 40.800 0.047 0.000 1.192 26 D HN 0.723 nan 8.370 nan 0.000 0.436 27 A N 3.501 126.320 122.820 -0.002 0.000 2.462 27 A HA 0.376 4.696 4.320 0.000 0.000 0.243 27 A C -1.847 175.811 177.584 0.122 0.000 1.076 27 A CA -0.899 51.174 52.037 0.060 0.000 0.773 27 A CB -0.370 18.637 19.000 0.013 0.000 1.010 27 A HN 0.603 nan 8.150 nan 0.000 0.493 28 P HA 0.206 nan 4.420 nan 0.000 0.274 28 P C -0.334 177.008 177.300 0.071 0.000 1.237 28 P CA -0.446 62.733 63.100 0.131 0.000 0.793 28 P CB 0.433 32.228 31.700 0.158 0.000 0.977 29 M N 1.107 120.725 119.600 0.031 0.000 2.250 29 M HA 0.005 4.485 4.480 0.000 0.000 0.325 29 M C 1.730 178.047 176.300 0.029 0.000 1.084 29 M CA 0.466 55.782 55.300 0.026 0.000 1.161 29 M CB -0.794 31.816 32.600 0.016 0.000 1.481 29 M HN 0.372 nan 8.290 nan 0.000 0.449 30 S N 1.183 116.900 115.700 0.028 0.000 2.399 30 S HA -0.105 4.365 4.470 0.000 0.000 0.231 30 S C 1.690 176.305 174.600 0.025 0.000 1.022 30 S CA 1.492 59.703 58.200 0.018 0.000 0.983 30 S CB -0.190 63.020 63.200 0.016 0.000 0.803 30 S HN 0.862 nan 8.310 nan 0.000 0.480 31 S N 1.002 116.725 115.700 0.038 0.000 2.507 31 S HA 0.035 4.505 4.470 0.000 0.000 0.235 31 S C 1.549 176.211 174.600 0.103 0.000 0.988 31 S CA 0.761 58.998 58.200 0.062 0.000 0.944 31 S CB -0.299 62.934 63.200 0.054 0.000 0.762 31 S HN 0.324 nan 8.310 nan 0.000 0.526 32 S N 1.136 116.885 115.700 0.081 0.000 2.527 32 S HA 0.196 4.666 4.470 0.000 0.000 0.222 32 S C 0.661 175.404 174.600 0.238 0.000 0.985 32 S CA 0.426 58.708 58.200 0.137 0.000 0.921 32 S CB -0.385 62.756 63.200 -0.098 0.000 0.772 32 S HN 0.573 nan 8.310 nan 0.000 0.529 33 S N 0.938 116.713 115.700 0.124 0.000 3.614 33 S HA -0.121 4.349 4.470 0.000 0.000 0.360 33 S C 0.148 174.781 174.600 0.054 0.000 1.023 33 S CA 0.028 58.286 58.200 0.097 0.000 1.114 33 S CB -1.608 61.743 63.200 0.253 0.000 0.907 33 S HN 0.352 nan 8.310 nan 0.000 0.470 34 V N 1.152 121.027 119.914 -0.064 0.000 2.555 34 V HA 0.143 4.264 4.120 0.000 0.000 0.286 34 V C 0.968 176.907 176.094 -0.258 0.000 1.044 34 V CA 0.403 62.633 62.300 -0.117 0.000 1.026 34 V CB 0.687 32.389 31.823 -0.201 0.000 0.981 34 V HN 0.574 nan 8.190 nan 0.000 0.480 35 Y N 3.892 124.107 120.300 -0.141 0.000 2.524 35 Y HA 0.268 4.819 4.550 0.002 0.000 0.270 35 Y C 0.410 176.493 175.900 0.305 0.000 1.094 35 Y CA -0.019 58.112 58.100 0.052 0.000 1.276 35 Y CB 0.623 39.153 38.460 0.117 0.000 1.130 35 Y HN 0.751 nan 8.280 nan 0.000 0.536 36 Y N -4.550 115.831 120.300 0.136 0.000 2.677 36 Y HA 0.564 5.113 4.550 -0.001 0.000 0.334 36 Y C -2.007 173.844 175.900 -0.081 0.000 1.196 36 Y CA -2.654 55.507 58.100 0.101 0.000 1.059 36 Y CB 0.393 38.941 38.460 0.145 0.000 1.315 36 Y HN -0.185 nan 8.280 nan 0.000 0.455 37 Y N 1.117 121.631 120.300 0.357 0.000 2.446 37 Y HA 0.645 5.195 4.550 0.001 0.000 0.338 37 Y C -0.004 176.033 175.900 0.229 0.000 1.055 37 Y CA -0.972 57.236 58.100 0.179 0.000 1.101 37 Y CB 2.089 40.552 38.460 0.004 0.000 1.221 37 Y HN 0.655 nan 8.280 nan 0.000 0.460 38 R N 2.862 123.569 120.500 0.345 0.000 2.338 38 R HA 0.630 4.970 4.340 0.000 0.000 0.317 38 R C -1.867 174.469 176.300 0.060 0.000 0.968 38 R CA -0.661 55.559 56.100 0.200 0.000 0.849 38 R CB 0.598 31.033 30.300 0.225 0.000 1.128 38 R HN 0.665 nan 8.270 nan 0.000 0.448 39 I N 3.380 123.794 120.570 -0.260 0.000 2.377 39 I HA 0.275 4.446 4.170 0.000 0.000 0.293 39 I C 0.218 176.223 176.117 -0.185 0.000 0.987 39 I CA -0.121 60.961 61.300 -0.365 0.000 1.185 39 I CB 2.045 39.547 38.000 -0.830 0.000 1.341 39 I HN 0.691 nan 8.210 nan 0.000 0.455 40 T N 3.159 117.746 114.554 0.055 0.000 2.908 40 T HA 0.854 5.204 4.350 0.000 0.000 0.290 40 T C -1.032 173.812 174.700 0.240 0.000 1.034 40 T CA -0.687 61.485 62.100 0.121 0.000 1.010 40 T CB 1.731 70.697 68.868 0.164 0.000 1.068 40 T HN 0.484 nan 8.240 nan 0.000 0.481 41 Y N -1.098 119.266 120.300 0.107 0.000 2.480 41 Y HA 0.816 5.366 4.550 0.001 0.000 0.329 41 Y C -0.422 175.598 175.900 0.200 0.000 1.127 41 Y CA -0.977 57.209 58.100 0.144 0.000 1.037 41 Y CB 1.143 39.663 38.460 0.099 0.000 1.320 41 Y HN 1.163 nan 8.280 nan 0.000 0.446 42 G N 1.407 110.419 108.800 0.353 0.000 2.548 42 G HA2 0.413 4.374 3.960 0.000 0.000 0.301 42 G HA3 0.413 4.374 3.960 0.000 0.000 0.301 42 G C -1.834 173.244 174.900 0.296 0.000 1.349 42 G CA -1.221 44.062 45.100 0.305 0.000 0.792 42 G HN 0.683 nan 8.290 nan 0.000 0.481 43 E N 0.319 120.578 120.200 0.098 0.000 2.373 43 E HA 0.326 4.676 4.350 0.000 0.000 0.267 43 E C -0.044 176.548 176.600 -0.014 0.000 1.032 43 E CA 0.078 56.427 56.400 -0.085 0.000 0.889 43 E CB 0.778 30.410 29.700 -0.112 0.000 0.984 43 E HN 0.289 nan 8.360 nan 0.000 0.425 44 T N 2.127 116.656 114.554 -0.042 0.000 2.888 44 T HA 0.370 4.721 4.350 0.000 0.000 0.301 44 T C 0.328 175.028 174.700 -0.000 0.000 1.001 44 T CA 0.529 62.630 62.100 0.002 0.000 1.147 44 T CB 0.542 69.409 68.868 -0.002 0.000 0.931 44 T HN 0.758 nan 8.240 nan 0.000 0.541 45 G N 1.851 110.661 108.800 0.017 0.000 2.699 45 G HA2 0.329 4.289 3.960 0.000 0.000 0.686 45 G HA3 0.329 4.289 3.960 0.000 0.000 0.686 45 G C 0.629 175.538 174.900 0.014 0.000 1.301 45 G CA -0.268 44.840 45.100 0.013 0.000 0.816 45 G HN 1.729 nan 8.290 nan 0.000 0.595 46 G N -0.031 108.777 108.800 0.014 0.000 2.225 46 G HA2 -0.104 3.856 3.960 0.000 0.000 0.267 46 G HA3 -0.104 3.856 3.960 0.000 0.000 0.267 46 G C 0.676 175.587 174.900 0.018 0.000 1.024 46 G CA 0.996 46.104 45.100 0.013 0.000 0.784 46 G HN 2.468 nan 8.290 nan 0.000 0.507 47 N N -1.120 117.596 118.700 0.025 0.000 2.705 47 N HA -0.181 4.559 4.740 0.000 0.000 0.255 47 N C 0.463 175.989 175.510 0.028 0.000 1.008 47 N CA 1.498 54.567 53.050 0.031 0.000 0.742 47 N CB -1.224 37.280 38.487 0.028 0.000 0.906 47 N HN 0.700 nan 8.380 nan 0.000 0.541 48 S N 0.908 116.625 115.700 0.029 0.000 2.617 48 S HA 0.429 4.899 4.470 0.000 0.000 0.269 48 S C -1.431 173.185 174.600 0.028 0.000 1.292 48 S CA -0.843 57.372 58.200 0.025 0.000 1.010 48 S CB 0.967 64.180 63.200 0.021 0.000 0.944 48 S HN 0.218 nan 8.310 nan 0.000 0.536 49 P HA 0.185 nan 4.420 nan 0.000 0.269 49 P C -0.793 176.510 177.300 0.004 0.000 1.209 49 P CA -0.277 62.830 63.100 0.011 0.000 0.776 49 P CB 0.226 31.930 31.700 0.007 0.000 0.876 50 V N -0.669 119.233 119.914 -0.020 0.000 2.864 50 V HA 0.476 4.597 4.120 0.000 0.000 0.314 50 V C -0.239 175.761 176.094 -0.156 0.000 1.073 50 V CA -0.979 61.277 62.300 -0.073 0.000 0.956 50 V CB 2.012 33.821 31.823 -0.025 0.000 1.023 50 V HN 0.372 nan 8.190 nan 0.000 0.435 51 Q N 2.214 121.787 119.800 -0.379 0.000 2.260 51 Q HA 0.583 4.923 4.340 0.000 0.000 0.238 51 Q C -0.398 175.416 176.000 -0.309 0.000 0.948 51 Q CA -0.203 55.355 55.803 -0.407 0.000 0.895 51 Q CB 1.973 30.282 28.738 -0.715 0.000 1.218 51 Q HN 1.081 nan 8.270 nan 0.000 0.470 52 E N 0.309 120.486 120.200 -0.038 0.000 2.433 52 E HA 0.726 5.076 4.350 0.000 0.000 0.278 52 E C -1.144 175.621 176.600 0.275 0.000 0.976 52 E CA -0.844 55.594 56.400 0.063 0.000 0.793 52 E CB 1.713 31.411 29.700 -0.004 0.000 1.311 52 E HN 0.395 nan 8.360 nan 0.000 0.460 53 F N -1.595 118.434 119.950 0.132 0.000 2.741 53 F HA 0.686 5.213 4.527 0.000 0.000 0.313 53 F C -1.145 174.739 175.800 0.141 0.000 1.153 53 F CA -0.800 57.270 58.000 0.117 0.000 0.931 53 F CB 1.563 40.644 39.000 0.135 0.000 1.335 53 F HN 0.526 nan 8.300 nan 0.000 0.460 54 T N 0.171 114.902 114.554 0.297 0.000 2.885 54 T HA 0.793 5.144 4.350 0.000 0.000 0.285 54 T C -0.714 174.216 174.700 0.383 0.000 1.019 54 T CA -0.393 61.853 62.100 0.245 0.000 1.010 54 T CB 1.547 70.489 68.868 0.123 0.000 1.022 54 T HN 1.626 nan 8.240 nan 0.000 0.466 55 V N -1.154 119.004 119.914 0.408 0.000 3.001 55 V HA 0.872 4.993 4.120 0.000 0.000 0.314 55 V C -2.889 173.451 176.094 0.411 0.000 1.099 55 V CA -3.012 59.535 62.300 0.413 0.000 0.989 55 V CB 1.621 33.738 31.823 0.490 0.000 1.040 55 V HN 0.848 nan 8.190 nan 0.000 0.434 56 P HA 0.165 nan 4.420 nan 0.000 0.274 56 P C 0.199 177.660 177.300 0.268 0.000 1.246 56 P CA -0.037 63.209 63.100 0.243 0.000 0.795 56 P CB 0.303 32.039 31.700 0.060 0.000 1.006 57 Y N -0.559 119.889 120.300 0.246 0.000 2.403 57 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 57 Y C 1.831 177.906 175.900 0.292 0.000 1.143 57 Y CA 1.357 59.590 58.100 0.223 0.000 1.257 57 Y CB -1.712 36.745 38.460 -0.006 0.000 0.984 57 Y HN 0.249 nan 8.280 nan 0.000 0.550 58 S N -1.151 114.124 115.700 -0.709 0.000 2.603 58 S HA 0.150 4.620 4.470 0.000 0.000 0.220 58 S C 0.526 175.043 174.600 -0.137 0.000 0.967 58 S CA -0.134 57.792 58.200 -0.457 0.000 0.920 58 S CB -0.322 62.503 63.200 -0.625 0.000 0.773 58 S HN 0.259 nan 8.310 nan 0.000 0.529 59 S N 2.032 117.734 115.700 0.003 0.000 2.541 59 S HA 0.521 4.991 4.470 0.000 0.000 0.283 59 S C 0.582 175.075 174.600 -0.178 0.000 1.196 59 S CA -0.514 57.667 58.200 -0.031 0.000 1.062 59 S CB 1.510 64.759 63.200 0.083 0.000 1.009 59 S HN 0.563 nan 8.310 nan 0.000 0.502 60 S N 0.520 115.865 115.700 -0.593 0.000 2.855 60 S HA 0.372 4.843 4.470 0.000 0.000 0.249 60 S C 0.005 173.511 174.600 -1.824 0.000 1.033 60 S CA -0.486 56.839 58.200 -1.458 0.000 1.038 60 S CB 0.216 62.888 63.200 -0.879 0.000 0.960 60 S HN 0.537 nan 8.310 nan 0.000 0.548 61 T N 1.420 115.241 114.554 -1.222 0.000 2.868 61 T HA 0.862 5.212 4.350 0.000 0.000 0.306 61 T C -1.068 173.487 174.700 -0.242 0.000 1.224 61 T CA -0.410 61.262 62.100 -0.712 0.000 1.012 61 T CB 1.826 70.470 68.868 -0.373 0.000 1.221 61 T HN 0.641 nan 8.240 nan 0.000 0.499 62 A N 1.153 124.004 122.820 0.050 0.000 2.599 62 A HA 0.901 5.221 4.320 0.000 0.000 0.290 62 A C -0.494 177.168 177.584 0.131 0.000 1.101 62 A CA -0.839 51.333 52.037 0.224 0.000 0.674 62 A CB 1.236 20.582 19.000 0.576 0.000 1.277 62 A HN 1.019 nan 8.150 nan 0.000 0.419 63 T N -1.068 113.527 114.554 0.068 0.000 2.918 63 T HA 0.794 5.144 4.350 0.000 0.000 0.286 63 T C -0.512 174.157 174.700 -0.052 0.000 1.026 63 T CA -0.481 61.610 62.100 -0.014 0.000 1.031 63 T CB 1.015 69.845 68.868 -0.064 0.000 1.046 63 T HN 0.562 nan 8.240 nan 0.000 0.479 64 I N 1.954 122.452 120.570 -0.120 0.000 2.466 64 I HA 0.458 4.628 4.170 0.000 0.000 0.289 64 I C -0.173 175.774 176.117 -0.284 0.000 1.026 64 I CA -0.625 60.505 61.300 -0.282 0.000 1.078 64 I CB 2.168 39.895 38.000 -0.454 0.000 1.249 64 I HN 0.725 nan 8.210 nan 0.000 0.429 65 S N 2.727 118.275 115.700 -0.253 0.000 2.715 65 S HA 0.748 5.218 4.470 0.000 0.000 0.307 65 S C 0.625 175.164 174.600 -0.102 0.000 1.119 65 S CA -0.060 58.050 58.200 -0.149 0.000 0.937 65 S CB 1.790 64.928 63.200 -0.103 0.000 1.150 65 S HN 1.053 nan 8.310 nan 0.000 0.521 66 G N 0.332 109.105 108.800 -0.045 0.000 2.147 66 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 66 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 66 G C -0.154 174.764 174.900 0.030 0.000 1.005 66 G CA 0.112 45.219 45.100 0.012 0.000 0.713 66 G HN 0.455 nan 8.290 nan 0.000 0.515 67 L N 0.442 121.643 121.223 -0.036 0.000 2.439 67 L HA 0.529 4.869 4.340 0.000 0.000 0.261 67 L C 0.849 177.794 176.870 0.124 0.000 1.153 67 L CA -0.556 54.267 54.840 -0.027 0.000 0.808 67 L CB 1.199 43.105 42.059 -0.254 0.000 1.126 67 L HN 0.126 nan 8.230 nan 0.000 0.460 68 S N 1.452 117.327 115.700 0.292 0.000 2.475 68 S HA 0.298 4.768 4.470 0.000 0.000 0.281 68 S C -2.286 172.438 174.600 0.206 0.000 1.198 68 S CA -1.101 57.231 58.200 0.221 0.000 1.063 68 S CB 1.002 64.327 63.200 0.207 0.000 0.972 68 S HN 0.342 nan 8.310 nan 0.000 0.486 69 P HA 0.163 nan 4.420 nan 0.000 0.265 69 P C 1.076 178.423 177.300 0.077 0.000 1.193 69 P CA 0.897 64.050 63.100 0.089 0.000 0.765 69 P CB 0.251 31.983 31.700 0.054 0.000 0.823 70 G N 1.231 110.069 108.800 0.063 0.000 2.267 70 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 70 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 70 G C 0.183 175.085 174.900 0.004 0.000 0.998 70 G CA 0.016 45.128 45.100 0.020 0.000 0.620 70 G HN 0.550 nan 8.290 nan 0.000 0.529 71 V N 2.153 122.083 119.914 0.027 0.000 2.583 71 V HA 0.358 4.478 4.120 0.000 0.000 0.287 71 V C 0.244 176.230 176.094 -0.180 0.000 1.051 71 V CA -0.571 61.663 62.300 -0.109 0.000 1.010 71 V CB 1.481 33.193 31.823 -0.186 0.000 0.988 71 V HN 0.278 nan 8.190 nan 0.000 0.478 72 D N 3.376 123.647 120.400 -0.215 0.000 2.348 72 D HA 0.290 4.930 4.640 0.000 0.000 0.253 72 D C -0.657 175.468 176.300 -0.291 0.000 1.161 72 D CA 0.492 54.405 54.000 -0.144 0.000 0.876 72 D CB 0.643 41.391 40.800 -0.088 0.000 1.160 72 D HN 0.434 nan 8.370 nan 0.000 0.459 73 Y N 0.245 120.600 120.300 0.091 0.000 2.468 73 Y HA 0.299 4.849 4.550 -0.000 0.000 0.342 73 Y C 0.808 176.786 175.900 0.130 0.000 1.021 73 Y CA -0.720 57.458 58.100 0.130 0.000 1.079 73 Y CB 1.904 40.469 38.460 0.176 0.000 1.226 73 Y HN 0.041 nan 8.280 nan 0.000 0.460 74 T N 4.228 118.950 114.554 0.280 0.000 2.771 74 T HA 0.554 4.904 4.350 0.000 0.000 0.281 74 T C -0.697 174.139 174.700 0.227 0.000 0.982 74 T CA -0.413 61.807 62.100 0.201 0.000 0.978 74 T CB 0.211 69.154 68.868 0.126 0.000 0.930 74 T HN 0.246 nan 8.240 nan 0.000 0.447 75 I N 3.060 123.734 120.570 0.174 0.000 2.378 75 I HA 0.415 4.585 4.170 0.000 0.000 0.291 75 I C 0.374 176.516 176.117 0.042 0.000 0.992 75 I CA -0.216 61.169 61.300 0.141 0.000 1.154 75 I CB 1.934 39.999 38.000 0.107 0.000 1.315 75 I HN 0.535 nan 8.210 nan 0.000 0.448 76 T N 5.125 119.683 114.554 0.007 0.000 2.876 76 T HA 0.666 5.016 4.350 0.000 0.000 0.289 76 T C -0.688 173.884 174.700 -0.213 0.000 1.014 76 T CA -0.600 61.412 62.100 -0.146 0.000 0.986 76 T CB 1.964 70.721 68.868 -0.185 0.000 1.021 76 T HN 0.166 nan 8.240 nan 0.000 0.458 77 V N 3.430 123.130 119.914 -0.357 0.000 2.444 77 V HA 0.485 4.605 4.120 0.000 0.000 0.294 77 V C -1.327 174.551 176.094 -0.360 0.000 1.022 77 V CA -0.935 61.134 62.300 -0.386 0.000 0.850 77 V CB 0.808 32.233 31.823 -0.662 0.000 0.992 77 V HN 0.808 nan 8.190 nan 0.000 0.426 78 Y N 2.267 122.516 120.300 -0.085 0.000 2.420 78 Y HA 0.790 5.341 4.550 0.001 0.000 0.334 78 Y C 0.441 176.371 175.900 0.051 0.000 1.094 78 Y CA -0.775 57.319 58.100 -0.009 0.000 1.126 78 Y CB 1.939 40.451 38.460 0.086 0.000 1.217 78 Y HN 0.692 nan 8.280 nan 0.000 0.462 79 A N 2.196 125.079 122.820 0.105 0.000 2.331 79 A HA 0.674 4.994 4.320 0.000 0.000 0.320 79 A C -1.958 175.494 177.584 -0.221 0.000 1.138 79 A CA -0.630 51.355 52.037 -0.086 0.000 0.790 79 A CB 0.390 19.340 19.000 -0.082 0.000 1.206 79 A HN 0.787 nan 8.150 nan 0.000 0.470 80 W N 1.856 122.830 121.300 -0.543 0.000 2.475 80 W HA 0.589 5.248 4.660 -0.001 0.000 0.317 80 W C 0.548 176.688 176.519 -0.631 0.000 1.046 80 W CA 0.187 57.115 57.345 -0.696 0.000 1.215 80 W CB 2.285 31.095 29.460 -1.084 0.000 1.335 80 W HN 0.982 nan 8.180 nan 0.000 0.471 81 G N 1.310 109.695 108.800 -0.693 0.000 2.644 81 G HA2 0.605 4.565 3.960 0.000 0.000 0.307 81 G HA3 0.605 4.565 3.960 0.000 0.000 0.307 81 G C -1.627 173.007 174.900 -0.444 0.000 1.250 81 G CA -0.732 44.061 45.100 -0.512 0.000 0.996 81 G HN 0.352 nan 8.290 nan 0.000 0.489 82 E N -0.127 120.108 120.200 0.058 0.000 2.187 82 E HA 0.362 4.712 4.350 0.000 0.000 0.268 82 E C -0.833 176.010 176.600 0.405 0.000 0.896 82 E CA -0.762 55.729 56.400 0.151 0.000 0.766 82 E CB 1.448 31.079 29.700 -0.115 0.000 1.142 82 E HN 0.560 nan 8.360 nan 0.000 0.408 83 D N 1.750 122.401 120.400 0.418 0.000 2.451 83 D HA 0.011 4.652 4.640 0.000 0.000 0.259 83 D C 0.992 177.374 176.300 0.137 0.000 1.201 83 D CA -0.248 53.890 54.000 0.230 0.000 1.028 83 D CB 0.823 41.629 40.800 0.010 0.000 1.095 83 D HN 0.320 nan 8.370 nan 0.000 0.539 84 S N -1.324 114.419 115.700 0.071 0.000 2.474 84 S HA -0.072 4.398 4.470 0.000 0.000 0.235 84 S C 1.701 176.339 174.600 0.063 0.000 0.997 84 S CA 0.512 58.747 58.200 0.059 0.000 0.949 84 S CB -0.704 62.515 63.200 0.031 0.000 0.766 84 S HN 0.648 nan 8.310 nan 0.000 0.517 85 A N 0.630 123.506 122.820 0.093 0.000 2.251 85 A HA 0.588 4.908 4.320 0.000 0.000 0.209 85 A C 1.626 179.282 177.584 0.121 0.000 1.187 85 A CA 0.344 52.461 52.037 0.134 0.000 0.823 85 A CB -1.058 18.062 19.000 0.201 0.000 0.846 85 A HN 1.518 nan 8.150 nan 0.000 0.486 86 G N -2.038 106.803 108.800 0.067 0.000 2.149 86 G HA2 -0.276 3.684 3.960 0.000 0.000 0.235 86 G HA3 -0.276 3.684 3.960 0.000 0.000 0.235 86 G C -0.225 174.558 174.900 -0.196 0.000 1.018 86 G CA 0.386 45.447 45.100 -0.065 0.000 0.728 86 G HN 0.448 nan 8.290 nan 0.000 0.508 87 Y N -0.500 119.827 120.300 0.045 0.000 2.468 87 Y HA 0.715 5.264 4.550 -0.002 0.000 0.342 87 Y C 0.831 176.818 175.900 0.144 0.000 1.021 87 Y CA -1.344 56.798 58.100 0.070 0.000 1.079 87 Y CB 1.204 39.707 38.460 0.073 0.000 1.226 87 Y HN 0.088 nan 8.280 nan 0.000 0.460 88 M N 4.029 123.814 119.600 0.309 0.000 2.240 88 M HA 0.257 4.737 4.480 0.000 0.000 0.333 88 M C -0.664 175.898 176.300 0.436 0.000 1.110 88 M CA -0.082 55.395 55.300 0.295 0.000 1.173 88 M CB -0.373 32.399 32.600 0.287 0.000 1.458 88 M HN 0.655 nan 8.290 nan 0.000 0.458 89 F N 0.023 120.053 119.950 0.134 0.000 2.686 89 F HA 0.749 5.275 4.527 -0.001 0.000 0.311 89 F C -1.294 174.093 175.800 -0.689 0.000 1.128 89 F CA -1.401 56.482 58.000 -0.195 0.000 0.946 89 F CB 1.583 40.431 39.000 -0.253 0.000 1.336 89 F HN 0.501 nan 8.300 nan 0.000 0.457 90 M N 3.056 122.095 119.600 -0.935 0.000 2.205 90 M HA 0.470 4.950 4.480 0.000 0.000 0.344 90 M C -1.598 174.376 176.300 -0.543 0.000 1.085 90 M CA -0.606 53.919 55.300 -1.293 0.000 1.001 90 M CB 1.125 32.889 32.600 -1.394 0.000 1.626 90 M HN 0.768 nan 8.290 nan 0.000 0.442 91 Y N 1.476 121.554 120.300 -0.370 0.000 2.330 91 Y HA 0.123 4.674 4.550 0.002 0.000 0.341 91 Y C 0.966 176.797 175.900 -0.115 0.000 1.278 91 Y CA 0.422 58.454 58.100 -0.114 0.000 1.453 91 Y CB 0.692 39.096 38.460 -0.093 0.000 1.342 91 Y HN 0.598 nan 8.280 nan 0.000 0.590 92 S N 4.415 120.194 115.700 0.131 0.000 2.516 92 S HA 0.187 4.657 4.470 0.000 0.000 0.282 92 S C -2.297 172.297 174.600 -0.011 0.000 1.286 92 S CA -1.360 56.863 58.200 0.039 0.000 1.066 92 S CB -0.049 63.172 63.200 0.035 0.000 0.884 92 S HN 0.356 nan 8.310 nan 0.000 0.491 93 P HA 0.411 nan 4.420 nan 0.000 0.279 93 P C -0.711 176.455 177.300 -0.225 0.000 1.276 93 P CA -0.725 62.217 63.100 -0.263 0.000 0.801 93 P CB 0.799 32.089 31.700 -0.683 0.000 1.127 94 I N 0.264 120.681 120.570 -0.254 0.000 2.530 94 I HA 0.443 4.613 4.170 0.000 0.000 0.297 94 I C -0.619 175.390 176.117 -0.179 0.000 1.011 94 I CA -0.398 60.802 61.300 -0.167 0.000 1.107 94 I CB 1.765 39.694 38.000 -0.119 0.000 1.285 94 I HN 0.522 nan 8.210 nan 0.000 0.436 95 S N 7.342 122.978 115.700 -0.107 0.000 2.588 95 S HA 0.741 5.211 4.470 0.000 0.000 0.275 95 S C -0.990 173.600 174.600 -0.017 0.000 1.130 95 S CA -0.728 57.430 58.200 -0.071 0.000 0.855 95 S CB 2.013 65.175 63.200 -0.063 0.000 1.116 95 S HN 0.717 nan 8.310 nan 0.000 0.472 96 I N 1.001 121.581 120.570 0.018 0.000 2.913 96 I HA 0.508 4.679 4.170 0.000 0.000 0.302 96 I C -1.830 174.349 176.117 0.104 0.000 1.246 96 I CA -0.816 60.517 61.300 0.055 0.000 1.010 96 I CB 2.222 40.251 38.000 0.049 0.000 1.259 96 I HN 0.728 nan 8.210 nan 0.000 0.434 97 N N 4.704 123.479 118.700 0.126 0.000 2.443 97 N HA 0.509 5.249 4.740 0.000 0.000 0.295 97 N C -1.654 174.012 175.510 0.261 0.000 1.076 97 N CA -0.168 52.978 53.050 0.161 0.000 0.919 97 N CB 1.611 40.159 38.487 0.100 0.000 1.176 97 N HN 0.486 nan 8.380 nan 0.000 0.487 98 Y N 0.084 120.447 120.300 0.104 0.000 2.656 98 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 98 Y C -1.225 174.762 175.900 0.146 0.000 1.179 98 Y CA -0.950 57.210 58.100 0.101 0.000 1.050 98 Y CB 1.487 40.001 38.460 0.090 0.000 1.308 98 Y HN 0.587 nan 8.280 nan 0.000 0.456 99 R N 0.607 120.860 120.500 -0.412 0.000 2.740 99 R HA 0.694 5.034 4.340 0.000 0.000 0.273 99 R C -1.204 174.964 176.300 -0.220 0.000 0.998 99 R CA -0.762 55.269 56.100 -0.116 0.000 0.900 99 R CB 1.565 31.802 30.300 -0.104 0.000 1.223 99 R HN 0.684 nan 8.270 nan 0.000 0.466 100 T N -0.923 113.654 114.554 0.039 0.000 2.828 100 T HA 0.381 4.731 4.350 0.000 0.000 0.290 100 T C 0.525 175.215 174.700 -0.017 0.000 1.019 100 T CA 0.024 62.151 62.100 0.044 0.000 1.031 100 T CB 0.312 69.234 68.868 0.090 0.000 1.001 100 T HN 0.912 nan 8.240 nan 0.000 0.531 101 C N 0.000 119.297 119.300 -0.004 0.000 2.653 101 C HA 0.000 4.460 4.460 0.000 0.000 0.325 101 C CA 0.000 59.010 59.018 -0.013 0.000 1.963 101 C CB 0.000 27.741 27.740 0.001 0.000 2.134 101 C HN 0.000 nan 8.230 nan 0.000 0.568