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 1tii_1_G DATA FIRST_RESID 1 DATA SEQUENCE GASQFFKDNc NRTTASLVEG VELTKYISDI NNNTDGMYVV SSTGGVWRIS DATA SEQUENCE RAKDYPDNVM TAEMRKIAMA AVLSGMRVNM cASPASSPNV IWAIELEA 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 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 A N 0.246 123.070 122.820 0.007 0.000 2.511 2 A HA 0.553 4.873 4.320 -0.000 0.000 0.242 2 A C 1.230 178.864 177.584 0.084 0.000 1.069 2 A CA 0.805 52.862 52.037 0.033 0.000 0.763 2 A CB -0.354 18.750 19.000 0.174 0.000 1.001 2 A HN 2.192 nan 8.150 nan 0.000 0.498 3 S N 1.725 117.486 115.700 0.102 0.000 2.589 3 S HA 0.102 4.572 4.470 -0.000 0.000 0.265 3 S C 0.960 175.670 174.600 0.182 0.000 1.342 3 S CA 0.355 58.636 58.200 0.134 0.000 1.005 3 S CB 0.710 64.008 63.200 0.163 0.000 0.909 3 S HN 0.797 nan 8.310 nan 0.000 0.555 4 Q N 0.501 120.393 119.800 0.153 0.000 2.096 4 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 4 Q C 1.590 177.688 176.000 0.163 0.000 0.982 4 Q CA 1.917 57.800 55.803 0.133 0.000 0.850 4 Q CB -0.683 28.119 28.738 0.108 0.000 0.901 4 Q HN 0.841 nan 8.270 nan 0.000 0.422 5 F N -0.422 119.574 119.950 0.078 0.000 2.120 5 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 5 F C 1.789 177.647 175.800 0.096 0.000 1.095 5 F CA 1.619 59.663 58.000 0.073 0.000 1.249 5 F CB -0.539 38.506 39.000 0.075 0.000 0.995 5 F HN 0.245 nan 8.300 nan 0.000 0.480 6 F N 1.035 120.998 119.950 0.021 0.000 2.146 6 F HA -0.102 4.425 4.527 0.000 0.000 0.298 6 F C 2.293 178.032 175.800 -0.102 0.000 1.096 6 F CA 1.656 59.614 58.000 -0.071 0.000 1.275 6 F CB -0.448 38.571 39.000 0.032 0.000 1.008 6 F HN -0.178 nan 8.300 nan 0.000 0.480 7 K N 0.054 120.498 120.400 0.074 0.000 1.985 7 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 7 K C 1.771 178.299 176.600 -0.120 0.000 1.047 7 K CA 1.745 58.029 56.287 -0.004 0.000 0.932 7 K CB -0.596 31.936 32.500 0.053 0.000 0.716 7 K HN 0.206 nan 8.250 nan 0.000 0.439 8 D N 0.891 121.226 120.400 -0.110 0.000 2.158 8 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 8 D C 1.682 177.845 176.300 -0.229 0.000 0.995 8 D CA 1.158 55.076 54.000 -0.136 0.000 0.846 8 D CB -0.384 40.356 40.800 -0.099 0.000 0.941 8 D HN 0.150 nan 8.370 nan 0.000 0.456 9 N N 0.011 118.479 118.700 -0.386 0.000 2.142 9 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 9 N C 1.902 177.202 175.510 -0.350 0.000 1.023 9 N CA 0.544 53.325 53.050 -0.449 0.000 0.852 9 N CB -0.750 37.330 38.487 -0.678 0.000 0.998 9 N HN 0.222 nan 8.380 nan 0.000 0.424 10 c N 0.974 119.330 118.600 -0.405 0.000 2.466 10 c HA 0.075 4.645 4.570 -0.000 0.000 0.278 10 c C 2.013 176.016 174.090 -0.144 0.000 1.288 10 c CA 0.514 56.665 56.329 -0.297 0.000 1.722 10 c CB -1.437 40.858 42.510 -0.358 0.000 2.017 10 c HN 0.487 nan 8.230 nan 0.000 0.488 11 N N -0.300 118.323 118.700 -0.127 0.000 2.520 11 N HA -0.084 4.656 4.740 -0.000 0.000 0.185 11 N C 1.945 177.419 175.510 -0.061 0.000 1.068 11 N CA 0.349 53.358 53.050 -0.069 0.000 0.911 11 N CB -0.177 38.278 38.487 -0.054 0.000 0.961 11 N HN 0.537 nan 8.380 nan 0.000 0.446 12 R N 0.870 121.318 120.500 -0.087 0.000 2.200 12 R HA -0.008 4.332 4.340 -0.000 0.000 0.208 12 R C 0.787 177.060 176.300 -0.045 0.000 1.033 12 R CA 0.800 56.857 56.100 -0.072 0.000 1.000 12 R CB 0.170 30.408 30.300 -0.103 0.000 0.906 12 R HN 0.236 nan 8.270 nan 0.000 0.462 13 T N -3.492 111.044 114.554 -0.031 0.000 2.893 13 T HA 0.120 4.470 4.350 -0.000 0.000 0.279 13 T C 1.126 175.866 174.700 0.066 0.000 0.991 13 T CA -0.195 61.921 62.100 0.027 0.000 0.950 13 T CB 1.614 70.529 68.868 0.079 0.000 1.223 13 T HN 0.098 nan 8.240 nan 0.000 0.585 14 T N -1.758 112.882 114.554 0.142 0.000 3.129 14 T HA 0.466 4.816 4.350 -0.000 0.000 0.251 14 T C 1.066 175.831 174.700 0.107 0.000 1.117 14 T CA -0.005 62.174 62.100 0.131 0.000 1.034 14 T CB -0.508 68.458 68.868 0.164 0.000 0.968 14 T HN 0.920 nan 8.240 nan 0.000 0.526 15 A N 1.385 124.286 122.820 0.135 0.000 2.251 15 A HA 0.699 5.019 4.320 -0.000 0.000 0.278 15 A C 0.304 177.884 177.584 -0.007 0.000 1.206 15 A CA -0.628 51.406 52.037 -0.005 0.000 0.822 15 A CB 0.354 19.369 19.000 0.024 0.000 1.187 15 A HN 0.371 nan 8.150 nan 0.000 0.504 16 S N -1.133 114.553 115.700 -0.023 0.000 2.526 16 S HA 0.505 4.975 4.470 -0.000 0.000 0.293 16 S C -0.888 173.729 174.600 0.028 0.000 1.092 16 S CA -0.481 57.723 58.200 0.007 0.000 0.980 16 S CB 1.421 64.632 63.200 0.018 0.000 1.048 16 S HN 0.750 nan 8.310 nan 0.000 0.483 17 L N 3.689 124.935 121.223 0.039 0.000 2.331 17 L HA 0.616 4.956 4.340 -0.000 0.000 0.278 17 L C -1.140 175.783 176.870 0.089 0.000 1.106 17 L CA 0.112 55.000 54.840 0.080 0.000 0.824 17 L CB 0.677 42.783 42.059 0.078 0.000 1.142 17 L HN 0.435 nan 8.230 nan 0.000 0.443 18 V N 5.285 125.254 119.914 0.093 0.000 2.380 18 V HA 0.436 4.556 4.120 -0.000 0.000 0.286 18 V C -0.279 175.827 176.094 0.020 0.000 1.015 18 V CA -0.707 61.631 62.300 0.063 0.000 0.834 18 V CB 1.109 32.961 31.823 0.048 0.000 1.009 18 V HN 0.808 nan 8.190 nan 0.000 0.428 19 E N 2.593 122.810 120.200 0.028 0.000 2.248 19 E HA 0.580 4.930 4.350 -0.000 0.000 0.272 19 E C 0.908 177.497 176.600 -0.019 0.000 1.008 19 E CA -0.339 56.060 56.400 -0.003 0.000 0.856 19 E CB 1.597 31.308 29.700 0.018 0.000 1.120 19 E HN 0.982 nan 8.360 nan 0.000 0.397 20 G N 1.218 109.990 108.800 -0.047 0.000 2.371 20 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.299 20 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.299 20 G C -0.051 174.830 174.900 -0.033 0.000 1.014 20 G CA 0.042 45.118 45.100 -0.041 0.000 1.097 20 G HN 0.261 nan 8.290 nan 0.000 0.512 21 V N -0.160 119.715 119.914 -0.065 0.000 2.567 21 V HA 0.538 4.658 4.120 -0.000 0.000 0.289 21 V C 0.491 176.558 176.094 -0.045 0.000 1.049 21 V CA -0.371 61.900 62.300 -0.050 0.000 0.969 21 V CB 1.895 33.632 31.823 -0.144 0.000 0.995 21 V HN 0.578 nan 8.190 nan 0.000 0.471 22 E N 4.169 124.370 120.200 0.002 0.000 2.113 22 E HA 0.467 4.817 4.350 -0.000 0.000 0.273 22 E C -1.145 175.475 176.600 0.032 0.000 0.924 22 E CA -0.450 55.953 56.400 0.005 0.000 0.764 22 E CB 0.988 30.698 29.700 0.016 0.000 1.104 22 E HN 0.600 nan 8.360 nan 0.000 0.406 23 L N 4.759 125.992 121.223 0.016 0.000 2.290 23 L HA 0.303 4.643 4.340 -0.000 0.000 0.284 23 L C 0.936 177.841 176.870 0.059 0.000 1.078 23 L CA -0.209 54.664 54.840 0.054 0.000 0.815 23 L CB 1.163 43.241 42.059 0.031 0.000 1.162 23 L HN 0.808 nan 8.230 nan 0.000 0.435 24 T N -1.888 112.718 114.554 0.087 0.000 2.975 24 T HA 0.239 4.589 4.350 -0.000 0.000 0.257 24 T C 0.536 175.290 174.700 0.090 0.000 1.003 24 T CA -0.241 61.902 62.100 0.072 0.000 0.932 24 T CB 0.504 69.409 68.868 0.061 0.000 1.087 24 T HN 0.295 nan 8.240 nan 0.000 0.512 25 K N 0.769 121.245 120.400 0.127 0.000 2.426 25 K HA 0.514 4.834 4.320 -0.000 0.000 0.251 25 K C -2.200 174.545 176.600 0.241 0.000 0.941 25 K CA -0.700 55.676 56.287 0.150 0.000 0.808 25 K CB 2.667 35.239 32.500 0.119 0.000 1.265 25 K HN 0.186 nan 8.250 nan 0.000 0.432 26 Y N 2.029 122.372 120.300 0.071 0.000 2.346 26 Y HA 0.471 5.021 4.550 0.000 0.000 0.332 26 Y C -1.111 174.842 175.900 0.088 0.000 0.985 26 Y CA -0.953 57.195 58.100 0.079 0.000 1.112 26 Y CB 0.902 39.395 38.460 0.054 0.000 1.170 26 Y HN 0.494 nan 8.280 nan 0.000 0.447 27 I N 4.338 124.805 120.570 -0.172 0.000 2.474 27 I HA 0.441 4.611 4.170 -0.000 0.000 0.294 27 I C -0.418 175.556 176.117 -0.239 0.000 1.005 27 I CA -0.814 60.419 61.300 -0.112 0.000 1.113 27 I CB 2.062 40.109 38.000 0.080 0.000 1.289 27 I HN 0.517 nan 8.210 nan 0.000 0.436 28 S N 4.467 120.079 115.700 -0.147 0.000 2.640 28 S HA 0.351 4.821 4.470 -0.000 0.000 0.320 28 S C -1.267 173.329 174.600 -0.006 0.000 1.097 28 S CA -0.548 57.583 58.200 -0.115 0.000 1.092 28 S CB 0.597 63.733 63.200 -0.105 0.000 0.988 28 S HN 0.593 nan 8.310 nan 0.000 0.470 29 D N 4.460 124.888 120.400 0.048 0.000 2.505 29 D HA 0.298 4.938 4.640 -0.000 0.000 0.250 29 D C 0.991 177.327 176.300 0.059 0.000 1.164 29 D CA -0.525 53.519 54.000 0.074 0.000 0.870 29 D CB 1.105 41.998 40.800 0.155 0.000 1.160 29 D HN 0.669 nan 8.370 nan 0.000 0.549 30 I N 0.130 120.720 120.570 0.034 0.000 3.883 30 I HA 0.254 4.424 4.170 -0.000 0.000 0.326 30 I C 0.195 176.328 176.117 0.028 0.000 1.283 30 I CA -0.481 60.836 61.300 0.028 0.000 1.161 30 I CB -0.039 37.972 38.000 0.018 0.000 1.012 30 I HN -0.034 nan 8.210 nan 0.000 0.421 31 N N 3.940 122.657 118.700 0.028 0.000 2.365 31 N HA -0.078 4.662 4.740 -0.000 0.000 0.265 31 N C -0.270 175.256 175.510 0.026 0.000 1.288 31 N CA 0.601 53.663 53.050 0.021 0.000 0.869 31 N CB -0.013 38.482 38.487 0.013 0.000 1.071 31 N HN 0.427 nan 8.380 nan 0.000 0.480 32 N N 2.789 121.501 118.700 0.020 0.000 2.543 32 N HA -0.008 4.732 4.740 -0.000 0.000 0.289 32 N C 0.361 175.883 175.510 0.021 0.000 1.223 32 N CA 0.133 53.196 53.050 0.021 0.000 1.080 32 N CB 0.054 38.551 38.487 0.016 0.000 1.450 32 N HN 0.572 nan 8.380 nan 0.000 0.501 33 N N -0.442 118.276 118.700 0.029 0.000 2.465 33 N HA -0.123 4.617 4.740 -0.000 0.000 0.328 33 N C -0.146 175.388 175.510 0.041 0.000 1.406 33 N CA 0.478 53.544 53.050 0.027 0.000 2.699 33 N CB -0.112 38.382 38.487 0.012 0.000 1.905 33 N HN 0.442 nan 8.380 nan 0.000 1.142 34 T N -1.702 112.884 114.554 0.054 0.000 3.231 34 T HA 0.215 4.565 4.350 -0.000 0.000 0.292 34 T C -0.229 174.583 174.700 0.187 0.000 1.001 34 T CA -0.253 61.901 62.100 0.091 0.000 0.920 34 T CB 0.573 69.441 68.868 -0.001 0.000 1.140 34 T HN 0.016 nan 8.240 nan 0.000 0.525 35 D N 1.379 121.850 120.400 0.119 0.000 2.520 35 D HA 0.453 5.093 4.640 -0.000 0.000 0.243 35 D C 0.727 177.082 176.300 0.092 0.000 1.160 35 D CA 1.922 55.978 54.000 0.094 0.000 0.877 35 D CB -0.303 40.528 40.800 0.051 0.000 1.150 35 D HN 0.709 nan 8.370 nan 0.000 0.494 36 G N 2.423 111.254 108.800 0.051 0.000 2.341 36 G HA2 0.292 4.252 3.960 -0.000 0.000 0.293 36 G HA3 0.292 4.252 3.960 -0.000 0.000 0.293 36 G C -1.557 173.162 174.900 -0.301 0.000 1.298 36 G CA -0.919 44.083 45.100 -0.163 0.000 0.868 36 G HN 0.295 nan 8.290 nan 0.000 0.540 37 M N 0.394 119.672 119.600 -0.537 0.000 2.243 37 M HA 0.592 5.072 4.480 -0.000 0.000 0.324 37 M C -1.443 174.462 176.300 -0.659 0.000 1.031 37 M CA -0.554 54.479 55.300 -0.445 0.000 0.949 37 M CB 1.219 33.666 32.600 -0.255 0.000 1.615 37 M HN 0.573 nan 8.290 nan 0.000 0.430 38 Y N 1.019 121.268 120.300 -0.085 0.000 2.605 38 Y HA 0.791 5.341 4.550 -0.000 0.000 0.343 38 Y C 0.100 176.038 175.900 0.063 0.000 1.036 38 Y CA -1.330 56.783 58.100 0.023 0.000 1.065 38 Y CB 1.577 40.051 38.460 0.023 0.000 1.288 38 Y HN 0.495 nan 8.280 nan 0.000 0.481 39 V N -0.989 119.134 119.914 0.349 0.000 2.876 39 V HA 0.935 5.055 4.120 -0.000 0.000 0.312 39 V C -1.304 175.009 176.094 0.366 0.000 1.085 39 V CA -1.016 61.486 62.300 0.336 0.000 0.945 39 V CB 1.494 33.497 31.823 0.301 0.000 1.017 39 V HN 0.531 nan 8.190 nan 0.000 0.428 40 V N 2.858 122.943 119.914 0.286 0.000 2.656 40 V HA 0.716 4.836 4.120 -0.000 0.000 0.307 40 V C 0.507 176.756 176.094 0.258 0.000 1.051 40 V CA 0.127 62.578 62.300 0.252 0.000 0.893 40 V CB 1.771 33.676 31.823 0.136 0.000 0.999 40 V HN 1.304 nan 8.190 nan 0.000 0.426 41 S N 2.359 118.258 115.700 0.332 0.000 2.681 41 S HA 0.242 4.712 4.470 -0.000 0.000 0.270 41 S C 1.479 176.171 174.600 0.153 0.000 1.209 41 S CA 0.180 58.541 58.200 0.268 0.000 0.988 41 S CB 1.389 64.832 63.200 0.404 0.000 1.006 41 S HN 1.155 nan 8.310 nan 0.000 0.558 42 S N -0.027 115.740 115.700 0.113 0.000 2.419 42 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 42 S C 1.477 176.116 174.600 0.065 0.000 1.016 42 S CA 1.228 59.472 58.200 0.073 0.000 0.974 42 S CB -1.595 61.638 63.200 0.055 0.000 0.786 42 S HN 1.053 nan 8.310 nan 0.000 0.492 43 T N -2.639 111.966 114.554 0.084 0.000 3.235 43 T HA 0.558 4.908 4.350 -0.000 0.000 0.251 43 T C 1.551 176.271 174.700 0.035 0.000 1.060 43 T CA 0.361 62.497 62.100 0.060 0.000 0.949 43 T CB -0.262 68.651 68.868 0.075 0.000 1.020 43 T HN 0.993 nan 8.240 nan 0.000 0.564 44 G N 0.946 109.769 108.800 0.038 0.000 2.284 44 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.261 44 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.261 44 G C 0.623 175.489 174.900 -0.056 0.000 0.997 44 G CA -0.117 44.981 45.100 -0.002 0.000 0.621 44 G HN 1.116 nan 8.290 nan 0.000 0.534 45 G N -0.458 108.287 108.800 -0.093 0.000 2.391 45 G HA2 0.500 4.460 3.960 -0.000 0.000 0.234 45 G HA3 0.500 4.460 3.960 -0.000 0.000 0.234 45 G C -0.038 174.601 174.900 -0.436 0.000 1.284 45 G CA 0.670 45.531 45.100 -0.397 0.000 0.873 45 G HN 1.163 nan 8.290 nan 0.000 0.549 46 V N 3.063 122.606 119.914 -0.618 0.000 2.604 46 V HA 0.630 4.750 4.120 -0.000 0.000 0.305 46 V C -0.494 175.384 176.094 -0.360 0.000 1.043 46 V CA -0.822 61.321 62.300 -0.261 0.000 0.888 46 V CB 1.792 33.525 31.823 -0.151 0.000 0.995 46 V HN 0.800 nan 8.190 nan 0.000 0.429 47 W N 2.475 123.842 121.300 0.112 0.000 3.107 47 W HA 0.592 5.252 4.660 -0.000 0.000 0.331 47 W C -0.328 176.273 176.519 0.138 0.000 1.204 47 W CA -0.891 56.511 57.345 0.094 0.000 1.184 47 W CB 2.598 32.085 29.460 0.045 0.000 1.421 47 W HN 0.430 nan 8.180 nan 0.000 0.544 48 R N 1.740 122.416 120.500 0.293 0.000 2.474 48 R HA 0.617 4.957 4.340 -0.000 0.000 0.295 48 R C -0.620 175.690 176.300 0.016 0.000 0.980 48 R CA -0.493 55.612 56.100 0.007 0.000 0.934 48 R CB 1.134 31.409 30.300 -0.042 0.000 1.101 48 R HN 0.499 nan 8.270 nan 0.000 0.469 49 I N 2.611 123.139 120.570 -0.070 0.000 2.396 49 I HA 0.145 4.315 4.170 -0.000 0.000 0.292 49 I C 0.302 176.421 176.117 0.002 0.000 0.999 49 I CA -0.397 60.906 61.300 0.005 0.000 1.310 49 I CB 1.927 39.939 38.000 0.020 0.000 1.404 49 I HN 0.638 nan 8.210 nan 0.000 0.496 50 S N 6.010 121.753 115.700 0.073 0.000 2.573 50 S HA 0.258 4.728 4.470 -0.000 0.000 0.277 50 S C 0.014 174.641 174.600 0.045 0.000 1.346 50 S CA -0.487 57.768 58.200 0.092 0.000 1.034 50 S CB 0.524 63.820 63.200 0.160 0.000 0.879 50 S HN 0.653 nan 8.310 nan 0.000 0.528 51 R N -0.251 120.269 120.500 0.033 0.000 2.888 51 R HA 0.889 5.229 4.340 -0.000 0.000 0.266 51 R C -1.306 175.005 176.300 0.018 0.000 1.020 51 R CA -1.214 54.897 56.100 0.018 0.000 0.963 51 R CB 1.593 31.895 30.300 0.003 0.000 1.197 51 R HN 0.624 nan 8.270 nan 0.000 0.481 52 A N 0.721 123.549 122.820 0.013 0.000 2.577 52 A HA 0.315 4.635 4.320 -0.000 0.000 0.297 52 A C -0.627 176.964 177.584 0.013 0.000 1.060 52 A CA -0.858 51.183 52.037 0.007 0.000 0.697 52 A CB 2.101 21.098 19.000 -0.006 0.000 1.281 52 A HN 0.910 nan 8.150 nan 0.000 0.402 53 K N 0.529 120.937 120.400 0.015 0.000 2.141 53 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 53 K C -0.156 176.464 176.600 0.035 0.000 1.045 53 K CA 0.573 56.874 56.287 0.023 0.000 0.971 53 K CB 0.053 32.565 32.500 0.020 0.000 0.795 53 K HN 0.841 nan 8.250 nan 0.000 0.459 54 D N -0.255 120.164 120.400 0.032 0.000 2.354 54 D HA -0.026 4.614 4.640 -0.000 0.000 0.247 54 D C -0.698 175.645 176.300 0.071 0.000 1.138 54 D CA -0.154 53.881 54.000 0.058 0.000 0.958 54 D CB 0.643 41.470 40.800 0.046 0.000 1.144 54 D HN 0.040 nan 8.370 nan 0.000 0.458 55 Y N 1.990 122.289 120.300 -0.003 0.000 2.346 55 Y HA 0.164 4.714 4.550 -0.000 0.000 0.330 55 Y C -1.303 174.593 175.900 -0.006 0.000 1.178 55 Y CA -1.136 56.962 58.100 -0.002 0.000 1.331 55 Y CB 1.029 39.488 38.460 -0.002 0.000 1.253 55 Y HN 0.180 nan 8.280 nan 0.000 0.529 56 P HA 0.069 nan 4.420 nan 0.000 0.264 56 P C 0.196 177.273 177.300 -0.372 0.000 1.259 56 P CA 0.464 62.971 63.100 -0.989 0.000 0.841 56 P CB 0.595 31.674 31.700 -1.034 0.000 1.232 57 D N 1.455 121.727 120.400 -0.212 0.000 2.263 57 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 57 D C 1.616 177.879 176.300 -0.061 0.000 0.971 57 D CA 0.914 54.845 54.000 -0.115 0.000 0.867 57 D CB -0.418 40.329 40.800 -0.088 0.000 0.929 57 D HN 0.338 nan 8.370 nan 0.000 0.492 58 N N 0.425 119.101 118.700 -0.041 0.000 2.381 58 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 58 N C 1.590 177.105 175.510 0.009 0.000 1.025 58 N CA 0.578 53.630 53.050 0.004 0.000 0.888 58 N CB -0.579 37.930 38.487 0.037 0.000 0.965 58 N HN 0.113 nan 8.380 nan 0.000 0.438 59 V N 0.449 120.355 119.914 -0.014 0.000 2.379 59 V HA -0.009 4.111 4.120 -0.000 0.000 0.243 59 V C 2.301 178.391 176.094 -0.005 0.000 1.035 59 V CA 1.160 63.461 62.300 0.001 0.000 1.035 59 V CB -0.462 31.354 31.823 -0.012 0.000 0.673 59 V HN 0.110 nan 8.190 nan 0.000 0.457 60 M N 0.905 120.489 119.600 -0.027 0.000 2.159 60 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 60 M C 2.326 178.635 176.300 0.015 0.000 1.063 60 M CA 2.338 57.634 55.300 -0.007 0.000 1.110 60 M CB -0.919 31.669 32.600 -0.020 0.000 1.374 60 M HN 0.629 nan 8.290 nan 0.000 0.411 61 T N -2.389 112.173 114.554 0.013 0.000 2.812 61 T HA 0.014 4.364 4.350 -0.000 0.000 0.264 61 T C 1.991 176.712 174.700 0.035 0.000 1.042 61 T CA 1.136 63.254 62.100 0.029 0.000 1.140 61 T CB -0.877 68.007 68.868 0.026 0.000 0.870 61 T HN 0.308 nan 8.240 nan 0.000 0.445 62 A N 2.118 124.956 122.820 0.030 0.000 1.908 62 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 62 A C 2.441 180.044 177.584 0.032 0.000 1.181 62 A CA 1.623 53.681 52.037 0.035 0.000 0.627 62 A CB -0.571 18.448 19.000 0.032 0.000 0.818 62 A HN 0.496 nan 8.150 nan 0.000 0.445 63 E N -0.830 119.385 120.200 0.025 0.000 2.152 63 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 63 E C 1.975 178.587 176.600 0.020 0.000 0.983 63 E CA 0.875 57.286 56.400 0.019 0.000 0.818 63 E CB -0.396 29.315 29.700 0.017 0.000 0.758 63 E HN 0.732 nan 8.360 nan 0.000 0.467 64 M N 0.289 119.908 119.600 0.033 0.000 2.117 64 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 64 M C 2.270 178.597 176.300 0.045 0.000 1.065 64 M CA 1.519 56.843 55.300 0.039 0.000 1.114 64 M CB 0.023 32.656 32.600 0.056 0.000 1.361 64 M HN -0.039 nan 8.290 nan 0.000 0.408 65 R N -0.491 120.049 120.500 0.067 0.000 2.075 65 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 65 R C 2.219 178.534 176.300 0.026 0.000 1.126 65 R CA 1.370 57.540 56.100 0.116 0.000 0.963 65 R CB -0.371 30.020 30.300 0.151 0.000 0.858 65 R HN 0.335 nan 8.270 nan 0.000 0.435 66 K N 0.970 121.372 120.400 0.003 0.000 2.097 66 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 66 K C 1.986 178.543 176.600 -0.073 0.000 1.049 66 K CA 1.097 57.361 56.287 -0.040 0.000 0.933 66 K CB 0.029 32.520 32.500 -0.017 0.000 0.717 66 K HN 0.106 nan 8.250 nan 0.000 0.442 67 I N 0.512 121.051 120.570 -0.051 0.000 2.252 67 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 67 I C 2.423 178.483 176.117 -0.096 0.000 1.102 67 I CA 1.015 62.277 61.300 -0.064 0.000 1.385 67 I CB -0.374 37.600 38.000 -0.043 0.000 1.064 67 I HN 0.226 nan 8.210 nan 0.000 0.414 68 A N 0.615 123.382 122.820 -0.088 0.000 1.865 68 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 68 A C 2.416 179.833 177.584 -0.277 0.000 1.191 68 A CA 1.930 53.905 52.037 -0.104 0.000 0.623 68 A CB -0.704 18.323 19.000 0.045 0.000 0.826 68 A HN 0.403 nan 8.150 nan 0.000 0.444 69 M N -0.622 118.680 119.600 -0.498 0.000 2.159 69 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 69 M C 2.264 178.390 176.300 -0.289 0.000 1.063 69 M CA 1.519 56.449 55.300 -0.617 0.000 1.110 69 M CB -0.225 31.985 32.600 -0.650 0.000 1.374 69 M HN 0.459 nan 8.290 nan 0.000 0.411 70 A N -0.006 122.700 122.820 -0.191 0.000 1.969 70 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 70 A C 2.226 179.749 177.584 -0.103 0.000 1.169 70 A CA 1.666 53.631 52.037 -0.120 0.000 0.635 70 A CB -0.906 18.040 19.000 -0.090 0.000 0.810 70 A HN 0.617 nan 8.150 nan 0.000 0.445 71 A N -0.518 122.236 122.820 -0.110 0.000 1.898 71 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 71 A C 2.212 179.754 177.584 -0.070 0.000 1.181 71 A CA 1.700 53.687 52.037 -0.084 0.000 0.620 71 A CB -0.871 18.078 19.000 -0.085 0.000 0.819 71 A HN 0.356 nan 8.150 nan 0.000 0.442 72 V N 0.155 120.016 119.914 -0.089 0.000 2.295 72 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 72 V C 2.499 178.565 176.094 -0.046 0.000 1.049 72 V CA 1.959 64.226 62.300 -0.054 0.000 1.024 72 V CB -0.717 31.066 31.823 -0.067 0.000 0.648 72 V HN 0.566 nan 8.190 nan 0.000 0.447 73 L N 0.548 121.729 121.223 -0.070 0.000 2.291 73 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 73 L C 2.220 179.069 176.870 -0.036 0.000 1.120 73 L CA 1.579 56.390 54.840 -0.049 0.000 0.799 73 L CB -0.366 41.657 42.059 -0.060 0.000 0.925 73 L HN 0.562 nan 8.230 nan 0.000 0.446 74 S N -2.126 113.549 115.700 -0.041 0.000 2.559 74 S HA 0.252 4.722 4.470 -0.000 0.000 0.226 74 S C 1.436 176.020 174.600 -0.027 0.000 1.030 74 S CA 0.350 58.530 58.200 -0.033 0.000 0.956 74 S CB 1.036 64.214 63.200 -0.037 0.000 0.900 74 S HN 0.395 nan 8.310 nan 0.000 0.510 75 G N 1.609 110.393 108.800 -0.027 0.000 2.148 75 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 75 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 75 G C -0.043 174.840 174.900 -0.028 0.000 0.981 75 G CA 0.426 45.514 45.100 -0.021 0.000 0.670 75 G HN 0.527 nan 8.290 nan 0.000 0.528 76 M N 0.682 120.259 119.600 -0.038 0.000 2.185 76 M HA 0.353 4.833 4.480 -0.000 0.000 0.357 76 M C 1.202 177.469 176.300 -0.055 0.000 1.260 76 M CA -0.258 55.015 55.300 -0.045 0.000 1.124 76 M CB 0.679 33.249 32.600 -0.051 0.000 1.600 76 M HN 0.213 nan 8.290 nan 0.000 0.467 77 R N 1.201 121.667 120.500 -0.057 0.000 2.707 77 R HA 0.484 4.824 4.340 -0.000 0.000 0.270 77 R C -0.593 175.646 176.300 -0.102 0.000 1.083 77 R CA -0.385 55.674 56.100 -0.069 0.000 1.182 77 R CB 0.597 30.862 30.300 -0.057 0.000 1.084 77 R HN 0.598 nan 8.270 nan 0.000 0.528 78 V N -1.255 118.582 119.914 -0.129 0.000 3.007 78 V HA 0.532 4.652 4.120 -0.000 0.000 0.311 78 V C -0.972 174.995 176.094 -0.212 0.000 1.120 78 V CA -1.207 60.985 62.300 -0.181 0.000 0.980 78 V CB 2.340 34.053 31.823 -0.185 0.000 1.033 78 V HN 0.642 nan 8.190 nan 0.000 0.429 79 N N 3.290 121.815 118.700 -0.292 0.000 2.370 79 N HA 0.783 5.523 4.740 -0.000 0.000 0.303 79 N C -0.896 174.466 175.510 -0.248 0.000 1.103 79 N CA -0.445 52.439 53.050 -0.278 0.000 0.848 79 N CB 2.092 40.341 38.487 -0.397 0.000 1.235 79 N HN 0.769 nan 8.380 nan 0.000 0.496 80 M N 0.107 119.688 119.600 -0.032 0.000 2.658 80 M HA 0.411 4.891 4.480 -0.000 0.000 0.295 80 M C -0.954 175.492 176.300 0.245 0.000 1.248 80 M CA -0.791 54.555 55.300 0.077 0.000 0.843 80 M CB 2.684 35.143 32.600 -0.235 0.000 1.749 80 M HN 0.421 nan 8.290 nan 0.000 0.464 81 c N 2.303 121.022 118.600 0.198 0.000 2.534 81 c HA 0.885 5.455 4.570 -0.000 0.000 0.309 81 c C -0.554 173.545 174.090 0.016 0.000 1.072 81 c CA -0.211 56.159 56.329 0.067 0.000 1.441 81 c CB -0.816 41.657 42.510 -0.062 0.000 1.906 81 c HN 0.840 nan 8.230 nan 0.000 0.429 82 A N 3.792 126.580 122.820 -0.054 0.000 2.355 82 A HA 0.789 5.108 4.320 -0.000 0.000 0.324 82 A C -0.130 177.236 177.584 -0.364 0.000 1.117 82 A CA -0.253 51.676 52.037 -0.180 0.000 0.785 82 A CB 1.358 20.386 19.000 0.046 0.000 1.254 82 A HN 0.987 nan 8.150 nan 0.000 0.453 83 S N 2.425 117.656 115.700 -0.783 0.000 2.474 83 S HA 0.409 4.879 4.470 -0.000 0.000 0.276 83 S C -1.567 172.821 174.600 -0.354 0.000 1.227 83 S CA -1.221 56.481 58.200 -0.831 0.000 1.050 83 S CB 0.519 62.870 63.200 -1.414 0.000 0.939 83 S HN 0.504 nan 8.310 nan 0.000 0.490 84 P HA 0.195 nan 4.420 nan 0.000 0.255 84 P C 0.482 177.729 177.300 -0.088 0.000 1.301 84 P CA 0.039 63.075 63.100 -0.108 0.000 0.817 84 P CB -0.012 31.648 31.700 -0.066 0.000 1.259 85 A N -1.071 121.687 122.820 -0.104 0.000 2.259 85 A HA 0.229 4.549 4.320 -0.000 0.000 0.208 85 A C 1.038 178.605 177.584 -0.029 0.000 1.201 85 A CA 0.364 52.375 52.037 -0.044 0.000 0.824 85 A CB -0.355 18.642 19.000 -0.005 0.000 0.838 85 A HN 0.283 nan 8.150 nan 0.000 0.485 86 S N -1.708 113.963 115.700 -0.048 0.000 2.607 86 S HA 0.650 5.120 4.470 -0.000 0.000 0.273 86 S C -1.118 173.459 174.600 -0.038 0.000 1.148 86 S CA -0.385 57.800 58.200 -0.024 0.000 0.833 86 S CB 1.662 64.860 63.200 -0.003 0.000 1.130 86 S HN 0.095 nan 8.310 nan 0.000 0.470 87 S N 3.055 118.740 115.700 -0.025 0.000 2.779 87 S HA 0.557 5.027 4.470 -0.000 0.000 0.293 87 S C -2.538 172.052 174.600 -0.016 0.000 1.150 87 S CA -0.841 57.331 58.200 -0.046 0.000 1.057 87 S CB 1.310 64.474 63.200 -0.060 0.000 1.021 87 S HN 0.720 nan 8.310 nan 0.000 0.485 88 P HA 0.194 nan 4.420 nan 0.000 0.272 88 P C -0.413 176.880 177.300 -0.011 0.000 1.223 88 P CA -0.453 62.630 63.100 -0.029 0.000 0.784 88 P CB 0.432 32.154 31.700 0.036 0.000 0.923 89 N N -0.307 118.345 118.700 -0.081 0.000 2.395 89 N HA 0.130 4.870 4.740 -0.000 0.000 0.246 89 N C -0.296 175.266 175.510 0.087 0.000 1.246 89 N CA -0.408 52.631 53.050 -0.018 0.000 0.879 89 N CB 0.461 38.963 38.487 0.026 0.000 1.098 89 N HN 0.173 nan 8.380 nan 0.000 0.444 90 V N 3.240 123.126 119.914 -0.047 0.000 2.472 90 V HA 0.312 4.432 4.120 -0.000 0.000 0.290 90 V C 0.403 176.403 176.094 -0.158 0.000 1.037 90 V CA -0.707 61.559 62.300 -0.055 0.000 0.908 90 V CB 1.390 33.172 31.823 -0.069 0.000 0.985 90 V HN 0.487 nan 8.190 nan 0.000 0.454 91 I N 3.972 124.544 120.570 0.003 0.000 2.379 91 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 91 I C 0.250 176.476 176.117 0.182 0.000 1.063 91 I CA 0.187 61.497 61.300 0.017 0.000 1.351 91 I CB 0.632 38.650 38.000 0.030 0.000 1.410 91 I HN 0.732 nan 8.210 nan 0.000 0.505 92 W N 5.443 126.761 121.300 0.030 0.000 3.107 92 W HA 0.468 5.128 4.660 -0.000 0.000 0.293 92 W C 0.571 177.097 176.519 0.011 0.000 1.239 92 W CA -0.477 56.874 57.345 0.009 0.000 1.653 92 W CB 0.066 29.519 29.460 -0.012 0.000 1.068 92 W HN 0.480 nan 8.180 nan 0.000 0.615 93 A N 0.436 123.413 122.820 0.261 0.000 2.555 93 A HA 0.611 4.931 4.320 -0.000 0.000 0.297 93 A C -1.740 176.060 177.584 0.360 0.000 1.060 93 A CA -0.477 51.715 52.037 0.258 0.000 0.710 93 A CB 1.055 20.136 19.000 0.135 0.000 1.282 93 A HN 0.026 nan 8.150 nan 0.000 0.399 94 I N 0.613 121.363 120.570 0.300 0.000 2.769 94 I HA 0.658 4.828 4.170 -0.000 0.000 0.298 94 I C -0.899 175.183 176.117 -0.059 0.000 1.128 94 I CA -0.346 61.010 61.300 0.094 0.000 1.031 94 I CB 2.045 40.048 38.000 0.006 0.000 1.235 94 I HN 0.831 nan 8.210 nan 0.000 0.423 95 E N 6.754 126.728 120.200 -0.376 0.000 2.244 95 E HA 0.284 4.634 4.350 -0.000 0.000 0.260 95 E C -1.862 174.568 176.600 -0.283 0.000 0.884 95 E CA -0.835 55.319 56.400 -0.411 0.000 0.777 95 E CB 1.906 31.077 29.700 -0.883 0.000 1.197 95 E HN 0.531 nan 8.360 nan 0.000 0.416 96 L N 5.120 126.243 121.223 -0.166 0.000 2.313 96 L HA 0.233 4.573 4.340 -0.000 0.000 0.282 96 L C -0.607 176.190 176.870 -0.121 0.000 1.092 96 L CA 0.245 55.007 54.840 -0.130 0.000 0.831 96 L CB 0.611 42.616 42.059 -0.090 0.000 1.159 96 L HN 0.504 nan 8.230 nan 0.000 0.442 97 E N 4.848 124.977 120.200 -0.118 0.000 2.145 97 E HA 0.713 5.063 4.350 -0.000 0.000 0.270 97 E C -0.658 175.901 176.600 -0.067 0.000 0.906 97 E CA -0.905 55.439 56.400 -0.093 0.000 0.761 97 E CB 1.302 30.942 29.700 -0.100 0.000 1.116 97 E HN 0.716 nan 8.360 nan 0.000 0.408 98 A N 0.000 122.788 122.820 -0.054 0.000 2.254 98 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 98 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 98 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486