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 3hz2_1_B DATA FIRST_RESID 1 DATA SEQUENCE NAAEVIVYEH VNFGGKSFDA TSDQPGAGDN LNDKISSIKV KSGTWRFYEY DATA SEQUENCE INYGGRYWDL GPGEYSSVES AGIPDNSISS FRQI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.538 175.510 0.047 0.000 1.280 1 N CA 0.000 53.072 53.050 0.036 0.000 0.885 1 N CB 0.000 38.507 38.487 0.034 0.000 1.341 2 A N 0.650 123.500 122.820 0.049 0.000 2.540 2 A HA 0.551 4.874 4.320 0.005 0.000 0.239 2 A C 1.027 178.678 177.584 0.112 0.000 1.061 2 A CA 0.222 52.296 52.037 0.062 0.000 0.758 2 A CB 0.197 19.233 19.000 0.059 0.000 0.991 2 A HN 0.453 nan 8.150 nan 0.000 0.502 3 A N 1.873 124.768 122.820 0.125 0.000 2.565 3 A HA 0.446 4.769 4.320 0.005 0.000 0.237 3 A C 0.443 178.309 177.584 0.469 0.000 1.053 3 A CA 0.859 53.053 52.037 0.262 0.000 0.755 3 A CB -0.034 19.002 19.000 0.059 0.000 0.980 3 A HN 0.954 nan 8.150 nan 0.000 0.506 4 E N 0.906 121.426 120.200 0.534 0.000 2.352 4 E HA 0.547 4.900 4.350 0.005 0.000 0.280 4 E C -2.103 174.487 176.600 -0.017 0.000 0.930 4 E CA -0.548 56.018 56.400 0.277 0.000 0.765 4 E CB 2.084 31.854 29.700 0.115 0.000 1.219 4 E HN 0.810 nan 8.360 nan 0.000 0.434 5 V N 5.408 125.071 119.914 -0.418 0.000 2.932 5 V HA 0.582 4.704 4.120 0.005 0.000 0.307 5 V C -1.560 174.298 176.094 -0.393 0.000 1.147 5 V CA -0.521 61.439 62.300 -0.566 0.000 0.951 5 V CB 1.795 32.862 31.823 -1.260 0.000 1.031 5 V HN 0.682 nan 8.190 nan 0.000 0.426 6 I N 6.659 127.080 120.570 -0.250 0.000 2.406 6 I HA 0.603 4.776 4.170 0.005 0.000 0.290 6 I C -0.317 175.641 176.117 -0.265 0.000 0.999 6 I CA -1.034 60.098 61.300 -0.280 0.000 1.124 6 I CB 1.943 39.788 38.000 -0.259 0.000 1.289 6 I HN 0.572 nan 8.210 nan 0.000 0.441 7 V N 3.331 123.061 119.914 -0.307 0.000 2.630 7 V HA 0.608 4.731 4.120 0.005 0.000 0.305 7 V C -1.252 174.667 176.094 -0.291 0.000 1.046 7 V CA -0.590 61.617 62.300 -0.154 0.000 0.934 7 V CB 1.466 33.265 31.823 -0.040 0.000 1.003 7 V HN 0.532 nan 8.190 nan 0.000 0.451 8 Y N 0.732 121.066 120.300 0.056 0.000 2.499 8 Y HA 0.483 5.035 4.550 0.004 0.000 0.347 8 Y C 1.222 177.105 175.900 -0.027 0.000 0.987 8 Y CA -0.709 57.416 58.100 0.043 0.000 1.044 8 Y CB 2.148 40.671 38.460 0.106 0.000 1.245 8 Y HN 0.836 nan 8.280 nan 0.000 0.461 9 E N 0.792 121.015 120.200 0.037 0.000 2.047 9 E HA -0.129 4.224 4.350 0.005 0.000 0.191 9 E C -0.237 176.290 176.600 -0.120 0.000 0.987 9 E CA 1.069 57.386 56.400 -0.139 0.000 0.799 9 E CB 0.166 29.640 29.700 -0.375 0.000 0.752 9 E HN 0.585 nan 8.360 nan 0.000 0.449 10 H N -0.269 118.846 119.070 0.075 0.000 2.595 10 H HA 0.224 4.782 4.556 0.004 0.000 0.346 10 H C 0.097 175.380 175.328 -0.075 0.000 1.181 10 H CA -0.489 55.559 56.048 -0.001 0.000 1.242 10 H CB 1.145 30.903 29.762 -0.007 0.000 1.652 10 H HN 0.024 nan 8.280 nan 0.000 0.548 11 V N -0.339 119.583 119.914 0.014 0.000 3.287 11 V HA 0.031 4.154 4.120 0.005 0.000 0.306 11 V C 0.731 176.655 176.094 -0.284 0.000 1.103 11 V CA -0.745 61.456 62.300 -0.166 0.000 1.159 11 V CB 0.058 31.792 31.823 -0.149 0.000 1.036 11 V HN 0.887 nan 8.190 nan 0.000 0.487 12 N N 1.079 119.426 118.700 -0.588 0.000 2.725 12 N HA -0.256 4.486 4.740 0.005 0.000 0.249 12 N C -0.090 175.010 175.510 -0.684 0.000 1.103 12 N CA 1.272 53.872 53.050 -0.749 0.000 0.707 12 N CB -1.604 36.695 38.487 -0.313 0.000 1.043 12 N HN 1.084 nan 8.380 nan 0.000 0.553 13 F N -3.696 116.055 119.950 -0.332 0.000 3.091 13 F HA -0.236 4.294 4.527 0.005 0.000 0.288 13 F C 1.342 176.978 175.800 -0.273 0.000 0.907 13 F CA 0.548 58.096 58.000 -0.753 0.000 1.028 13 F CB -1.670 36.682 39.000 -1.081 0.000 1.022 13 F HN 0.258 nan 8.300 nan 0.000 0.665 14 G N -0.326 108.512 108.800 0.062 0.000 2.521 14 G HA2 0.748 4.711 3.960 0.005 0.000 0.323 14 G HA3 0.748 4.711 3.960 0.005 0.000 0.323 14 G C 0.483 175.475 174.900 0.152 0.000 1.211 14 G CA 0.188 45.401 45.100 0.189 0.000 0.979 14 G HN 1.183 nan 8.290 nan 0.000 0.490 15 G N -0.377 108.515 108.800 0.154 0.000 2.598 15 G HA2 -0.065 3.898 3.960 0.005 0.000 0.244 15 G HA3 -0.065 3.898 3.960 0.005 0.000 0.244 15 G C 0.192 175.077 174.900 -0.026 0.000 1.302 15 G CA 0.441 45.465 45.100 -0.126 0.000 0.903 15 G HN 1.069 nan 8.290 nan 0.000 0.575 16 K N 0.591 120.938 120.400 -0.088 0.000 2.448 16 K HA 0.530 4.852 4.320 0.005 0.000 0.278 16 K C 0.632 177.234 176.600 0.003 0.000 1.009 16 K CA 0.819 57.097 56.287 -0.014 0.000 0.995 16 K CB 0.387 32.873 32.500 -0.022 0.000 0.917 16 K HN 1.469 nan 8.250 nan 0.000 0.481 17 S N 2.940 118.640 115.700 0.001 0.000 2.599 17 S HA 0.733 5.205 4.470 0.005 0.000 0.287 17 S C -1.330 173.270 174.600 -0.000 0.000 1.105 17 S CA -0.952 57.171 58.200 -0.129 0.000 0.899 17 S CB 1.013 64.032 63.200 -0.301 0.000 1.100 17 S HN 0.478 nan 8.310 nan 0.000 0.482 18 F N 1.544 121.354 119.950 -0.234 0.000 2.573 18 F HA 0.466 4.995 4.527 0.004 0.000 0.316 18 F C -1.314 174.403 175.800 -0.139 0.000 1.148 18 F CA -0.744 57.188 58.000 -0.113 0.000 0.940 18 F CB 1.804 40.798 39.000 -0.010 0.000 1.214 18 F HN 0.757 nan 8.300 nan 0.000 0.448 19 D N 4.949 124.907 120.400 -0.738 0.000 2.359 19 D HA 0.511 5.154 4.640 0.005 0.000 0.230 19 D C -0.983 174.865 176.300 -0.753 0.000 1.118 19 D CA 0.123 53.786 54.000 -0.561 0.000 0.844 19 D CB 1.432 42.010 40.800 -0.370 0.000 1.059 19 D HN 0.692 nan 8.370 nan 0.000 0.493 20 A N 2.686 125.263 122.820 -0.405 0.000 2.304 20 A HA 0.518 4.841 4.320 0.005 0.000 0.323 20 A C 0.774 178.373 177.584 0.024 0.000 1.195 20 A CA -0.542 51.418 52.037 -0.129 0.000 0.826 20 A CB 0.888 20.070 19.000 0.303 0.000 1.184 20 A HN 0.539 nan 8.150 nan 0.000 0.496 21 T N -1.678 112.974 114.554 0.165 0.000 3.091 21 T HA 0.402 4.755 4.350 0.005 0.000 0.277 21 T C 0.396 175.310 174.700 0.357 0.000 0.996 21 T CA 0.503 62.770 62.100 0.278 0.000 0.897 21 T CB -0.659 68.287 68.868 0.129 0.000 1.109 21 T HN 1.253 nan 8.240 nan 0.000 0.534 22 S N 0.092 116.037 115.700 0.409 0.000 2.618 22 S HA 0.618 5.091 4.470 0.005 0.000 0.277 22 S C -1.680 173.160 174.600 0.400 0.000 1.138 22 S CA -0.960 57.427 58.200 0.312 0.000 0.844 22 S CB 1.419 64.730 63.200 0.184 0.000 1.127 22 S HN 0.047 nan 8.310 nan 0.000 0.474 23 D N 1.844 122.392 120.400 0.247 0.000 2.423 23 D HA 0.229 4.872 4.640 0.005 0.000 0.238 23 D C -0.301 176.083 176.300 0.139 0.000 1.142 23 D CA 0.456 54.598 54.000 0.237 0.000 0.884 23 D CB 0.266 41.141 40.800 0.125 0.000 1.199 23 D HN 0.384 nan 8.370 nan 0.000 0.438 24 Q N 2.185 121.965 119.800 -0.035 0.000 2.558 24 Q HA 0.206 4.549 4.340 0.005 0.000 0.252 24 Q C -1.935 173.889 176.000 -0.292 0.000 1.015 24 Q CA -1.628 53.992 55.803 -0.305 0.000 0.720 24 Q CB 2.092 30.310 28.738 -0.866 0.000 1.215 24 Q HN 0.277 nan 8.270 nan 0.000 0.500 25 P HA -0.046 nan 4.420 nan 0.000 0.234 25 P C 0.622 177.688 177.300 -0.391 0.000 1.167 25 P CA 0.718 63.491 63.100 -0.545 0.000 0.763 25 P CB 0.418 31.869 31.700 -0.415 0.000 0.835 26 G N -1.063 107.568 108.800 -0.283 0.000 3.695 26 G HA2 0.392 4.355 3.960 0.005 0.000 0.277 26 G HA3 0.392 4.355 3.960 0.005 0.000 0.277 26 G C 0.652 175.449 174.900 -0.172 0.000 1.001 26 G CA 0.388 45.370 45.100 -0.198 0.000 0.837 26 G HN 0.239 nan 8.290 nan 0.000 0.492 27 A N -1.461 121.210 122.820 -0.248 0.000 2.887 27 A HA 0.326 4.649 4.320 0.005 0.000 0.257 27 A C 1.855 179.358 177.584 -0.136 0.000 1.372 27 A CA 1.617 53.580 52.037 -0.123 0.000 0.879 27 A CB -1.489 17.610 19.000 0.166 0.000 1.082 27 A HN 2.530 nan 8.150 nan 0.000 0.703 28 G N -1.361 107.185 108.800 -0.424 0.000 2.548 28 G HA2 0.245 4.208 3.960 0.005 0.000 0.208 28 G HA3 0.245 4.208 3.960 0.005 0.000 0.208 28 G C -0.615 173.869 174.900 -0.694 0.000 1.308 28 G CA 0.719 45.307 45.100 -0.854 0.000 0.924 28 G HN 1.864 nan 8.290 nan 0.000 0.540 29 D N 1.334 121.209 120.400 -0.876 0.000 2.365 29 D HA 0.466 5.109 4.640 0.005 0.000 0.237 29 D C 1.084 177.276 176.300 -0.180 0.000 1.190 29 D CA 0.478 54.250 54.000 -0.379 0.000 0.867 29 D CB -0.330 40.336 40.800 -0.223 0.000 1.050 29 D HN 0.607 nan 8.370 nan 0.000 0.491 30 N N 3.208 121.833 118.700 -0.125 0.000 2.725 30 N HA -0.194 4.549 4.740 0.005 0.000 0.249 30 N C 0.034 175.519 175.510 -0.041 0.000 1.103 30 N CA 0.545 53.558 53.050 -0.062 0.000 0.707 30 N CB -0.932 37.534 38.487 -0.035 0.000 1.043 30 N HN 0.603 nan 8.380 nan 0.000 0.553 31 L N -0.839 120.355 121.223 -0.048 0.000 2.906 31 L HA 0.166 4.509 4.340 0.005 0.000 0.255 31 L C 0.784 177.679 176.870 0.041 0.000 1.166 31 L CA -0.390 54.453 54.840 0.005 0.000 0.977 31 L CB 0.190 42.270 42.059 0.034 0.000 1.313 31 L HN 0.043 nan 8.230 nan 0.000 0.549 32 N N 1.216 119.928 118.700 0.021 0.000 2.454 32 N HA -0.072 4.670 4.740 0.005 0.000 0.260 32 N C 0.111 175.658 175.510 0.062 0.000 1.218 32 N CA 0.745 53.826 53.050 0.051 0.000 0.904 32 N CB 0.297 38.797 38.487 0.023 0.000 1.065 32 N HN 0.064 nan 8.380 nan 0.000 0.462 33 D N 1.659 122.114 120.400 0.091 0.000 2.837 33 D HA -0.194 4.449 4.640 0.005 0.000 0.230 33 D C -0.009 176.327 176.300 0.060 0.000 1.152 33 D CA 0.942 54.991 54.000 0.082 0.000 0.736 33 D CB -0.592 40.253 40.800 0.075 0.000 1.084 33 D HN 0.767 nan 8.370 nan 0.000 0.429 34 K N -0.906 119.528 120.400 0.057 0.000 2.567 34 K HA 0.230 4.553 4.320 0.005 0.000 0.218 34 K C 0.847 177.468 176.600 0.035 0.000 1.440 34 K CA -0.335 55.977 56.287 0.042 0.000 0.995 34 K CB 1.131 33.648 32.500 0.028 0.000 1.186 34 K HN 0.102 nan 8.250 nan 0.000 0.593 35 I N 1.964 122.561 120.570 0.045 0.000 2.668 35 I HA -0.110 4.063 4.170 0.005 0.000 0.285 35 I C 0.704 176.811 176.117 -0.016 0.000 1.168 35 I CA 0.593 61.910 61.300 0.027 0.000 1.424 35 I CB 0.939 38.961 38.000 0.036 0.000 1.377 35 I HN 0.098 nan 8.210 nan 0.000 0.560 36 S N 2.619 118.317 115.700 -0.005 0.000 2.589 36 S HA 0.127 4.599 4.470 0.005 0.000 0.235 36 S C 0.147 174.704 174.600 -0.072 0.000 1.051 36 S CA -0.227 57.949 58.200 -0.041 0.000 0.978 36 S CB 0.464 63.661 63.200 -0.006 0.000 0.929 36 S HN 0.812 nan 8.310 nan 0.000 0.523 37 S N 0.711 116.406 115.700 -0.009 0.000 2.564 37 S HA 0.830 5.303 4.470 0.005 0.000 0.274 37 S C -1.162 173.583 174.600 0.240 0.000 1.124 37 S CA -0.785 57.409 58.200 -0.010 0.000 0.869 37 S CB 1.693 64.705 63.200 -0.314 0.000 1.105 37 S HN 0.182 nan 8.310 nan 0.000 0.472 38 I N 0.528 121.297 120.570 0.331 0.000 2.827 38 I HA 0.483 4.656 4.170 0.005 0.000 0.298 38 I C -1.075 175.316 176.117 0.456 0.000 1.235 38 I CA -0.747 60.750 61.300 0.328 0.000 1.021 38 I CB 2.741 40.703 38.000 -0.064 0.000 1.259 38 I HN 0.593 nan 8.210 nan 0.000 0.427 39 K N 4.289 124.872 120.400 0.305 0.000 2.559 39 K HA 0.484 4.807 4.320 0.005 0.000 0.249 39 K C -1.323 175.332 176.600 0.091 0.000 0.958 39 K CA -0.582 55.795 56.287 0.150 0.000 0.901 39 K CB 2.402 34.905 32.500 0.006 0.000 1.124 39 K HN 0.247 nan 8.250 nan 0.000 0.437 40 V N 5.146 125.162 119.914 0.171 0.000 2.339 40 V HA 0.057 4.180 4.120 0.005 0.000 0.261 40 V C 1.018 177.184 176.094 0.119 0.000 1.058 40 V CA -0.263 62.125 62.300 0.147 0.000 0.897 40 V CB 0.718 32.731 31.823 0.317 0.000 1.052 40 V HN 0.615 nan 8.190 nan 0.000 0.480 41 K N 2.671 123.115 120.400 0.072 0.000 2.167 41 K HA 0.071 4.394 4.320 0.005 0.000 0.203 41 K C 0.723 177.389 176.600 0.110 0.000 1.052 41 K CA 0.762 57.087 56.287 0.064 0.000 0.956 41 K CB 0.147 32.666 32.500 0.031 0.000 0.735 41 K HN 0.790 nan 8.250 nan 0.000 0.451 42 S N -1.778 114.036 115.700 0.190 0.000 2.552 42 S HA 0.593 5.066 4.470 0.005 0.000 0.272 42 S C -0.081 174.704 174.600 0.308 0.000 1.150 42 S CA -0.429 57.891 58.200 0.200 0.000 0.849 42 S CB 1.962 65.248 63.200 0.144 0.000 1.113 42 S HN 0.478 nan 8.310 nan 0.000 0.458 43 G N 0.867 109.784 108.800 0.196 0.000 2.796 43 G HA2 0.149 4.111 3.960 0.005 0.000 0.571 43 G HA3 0.149 4.111 3.960 0.005 0.000 0.571 43 G C -0.582 174.424 174.900 0.175 0.000 1.370 43 G CA -0.379 44.791 45.100 0.116 0.000 0.856 43 G HN 1.437 nan 8.290 nan 0.000 0.538 44 T N 0.583 115.140 114.554 0.004 0.000 2.807 44 T HA 0.611 4.964 4.350 0.005 0.000 0.279 44 T C -0.841 173.822 174.700 -0.061 0.000 0.993 44 T CA -0.002 62.153 62.100 0.091 0.000 0.970 44 T CB 1.140 70.034 68.868 0.043 0.000 0.950 44 T HN 0.567 nan 8.240 nan 0.000 0.441 45 W N 1.872 123.197 121.300 0.041 0.000 2.736 45 W HA 0.633 5.294 4.660 0.003 0.000 0.335 45 W C 0.194 176.616 176.519 -0.162 0.000 1.059 45 W CA -1.107 56.178 57.345 -0.100 0.000 1.226 45 W CB 1.233 30.572 29.460 -0.202 0.000 1.416 45 W HN 0.411 nan 8.180 nan 0.000 0.505 46 R N 2.489 122.958 120.500 -0.053 0.000 2.338 46 R HA 0.611 4.954 4.340 0.005 0.000 0.317 46 R C -1.593 174.618 176.300 -0.150 0.000 0.968 46 R CA -0.494 55.571 56.100 -0.057 0.000 0.849 46 R CB 0.562 30.773 30.300 -0.148 0.000 1.128 46 R HN 0.384 nan 8.270 nan 0.000 0.448 47 F N 4.117 124.223 119.950 0.259 0.000 2.444 47 F HA 0.396 4.926 4.527 0.005 0.000 0.342 47 F C -0.607 175.392 175.800 0.332 0.000 1.121 47 F CA -0.585 57.655 58.000 0.399 0.000 0.997 47 F CB 1.108 40.309 39.000 0.335 0.000 1.130 47 F HN 0.405 nan 8.300 nan 0.000 0.454 48 Y N 1.075 121.699 120.300 0.540 0.000 2.457 48 Y HA 0.222 4.776 4.550 0.007 0.000 0.333 48 Y C 1.456 177.566 175.900 0.350 0.000 1.119 48 Y CA -0.804 57.522 58.100 0.376 0.000 1.143 48 Y CB 1.427 40.065 38.460 0.296 0.000 1.230 48 Y HN 0.684 nan 8.280 nan 0.000 0.469 49 E N 0.644 121.048 120.200 0.340 0.000 2.371 49 E HA -0.026 4.327 4.350 0.005 0.000 0.194 49 E C -0.772 175.922 176.600 0.156 0.000 1.012 49 E CA 0.738 57.247 56.400 0.182 0.000 0.860 49 E CB 0.168 29.844 29.700 -0.040 0.000 0.811 49 E HN 0.634 nan 8.360 nan 0.000 0.502 50 Y N 0.806 121.258 120.300 0.253 0.000 2.562 50 Y HA 0.378 4.932 4.550 0.006 0.000 0.343 50 Y C 0.782 176.709 175.900 0.045 0.000 1.025 50 Y CA -2.012 56.163 58.100 0.125 0.000 1.082 50 Y CB 1.335 39.846 38.460 0.085 0.000 1.264 50 Y HN -0.095 nan 8.280 nan 0.000 0.478 51 I N -0.540 120.118 120.570 0.147 0.000 3.112 51 I HA 0.079 4.252 4.170 0.005 0.000 0.284 51 I C 0.097 176.104 176.117 -0.184 0.000 1.227 51 I CA -0.504 60.764 61.300 -0.053 0.000 1.369 51 I CB 0.192 38.146 38.000 -0.076 0.000 1.376 51 I HN 0.755 nan 8.210 nan 0.000 0.608 52 N N 2.739 121.178 118.700 -0.436 0.000 2.735 52 N HA -0.295 4.448 4.740 0.005 0.000 0.248 52 N C -0.801 174.365 175.510 -0.574 0.000 1.083 52 N CA 1.433 54.138 53.050 -0.574 0.000 0.703 52 N CB -1.645 36.688 38.487 -0.256 0.000 1.005 52 N HN 0.893 nan 8.380 nan 0.000 0.550 53 Y N -3.201 116.903 120.300 -0.326 0.000 3.078 53 Y HA -0.245 4.307 4.550 0.004 0.000 0.202 53 Y C 1.305 176.750 175.900 -0.759 0.000 1.322 53 Y CA 0.405 57.926 58.100 -0.964 0.000 1.118 53 Y CB -1.658 36.148 38.460 -1.089 0.000 1.343 53 Y HN 0.356 nan 8.280 nan 0.000 0.499 54 G N -0.250 108.487 108.800 -0.105 0.000 2.471 54 G HA2 0.727 4.690 3.960 0.005 0.000 0.332 54 G HA3 0.727 4.690 3.960 0.005 0.000 0.332 54 G C 0.439 175.494 174.900 0.258 0.000 1.176 54 G CA 0.155 45.349 45.100 0.156 0.000 0.949 54 G HN 1.131 nan 8.290 nan 0.000 0.488 55 G N -0.076 108.860 108.800 0.227 0.000 2.645 55 G HA2 -0.209 3.754 3.960 0.005 0.000 0.239 55 G HA3 -0.209 3.754 3.960 0.005 0.000 0.239 55 G C 0.236 175.143 174.900 0.012 0.000 1.331 55 G CA -0.096 44.959 45.100 -0.075 0.000 0.890 55 G HN 0.844 nan 8.290 nan 0.000 0.572 56 R N -0.350 120.011 120.500 -0.233 0.000 2.738 56 R HA 0.542 4.885 4.340 0.005 0.000 0.268 56 R C 0.156 176.072 176.300 -0.640 0.000 1.062 56 R CA 0.718 56.536 56.100 -0.469 0.000 1.158 56 R CB 0.328 30.255 30.300 -0.623 0.000 1.046 56 R HN 0.789 nan 8.270 nan 0.000 0.493 57 Y N -2.045 117.632 120.300 -1.037 0.000 2.615 57 Y HA 0.635 5.191 4.550 0.010 0.000 0.341 57 Y C -1.545 173.723 175.900 -1.054 0.000 1.089 57 Y CA -1.536 55.969 58.100 -0.993 0.000 1.049 57 Y CB 1.483 39.317 38.460 -1.043 0.000 1.296 57 Y HN 0.403 nan 8.280 nan 0.000 0.470 58 W N 1.512 122.864 121.300 0.087 0.000 2.957 58 W HA 0.305 4.963 4.660 -0.003 0.000 0.336 58 W C -1.650 174.990 176.519 0.202 0.000 1.087 58 W CA -0.714 56.677 57.345 0.077 0.000 1.235 58 W CB 2.533 32.005 29.460 0.020 0.000 1.399 58 W HN 0.554 nan 8.180 nan 0.000 0.480 59 D N 3.537 124.135 120.400 0.330 0.000 2.280 59 D HA 0.493 5.136 4.640 0.005 0.000 0.236 59 D C -0.278 176.175 176.300 0.255 0.000 1.082 59 D CA -0.177 53.988 54.000 0.275 0.000 0.834 59 D CB 1.986 42.895 40.800 0.181 0.000 1.100 59 D HN 0.083 nan 8.370 nan 0.000 0.486 60 L N 1.589 123.000 121.223 0.314 0.000 2.341 60 L HA 0.599 4.942 4.340 0.005 0.000 0.278 60 L C 1.033 178.091 176.870 0.313 0.000 1.005 60 L CA -0.891 54.083 54.840 0.224 0.000 0.818 60 L CB 2.021 44.082 42.059 0.002 0.000 1.259 60 L HN 0.300 nan 8.230 nan 0.000 0.418 61 G N 2.303 111.282 108.800 0.299 0.000 2.557 61 G HA2 0.541 4.504 3.960 0.005 0.000 0.302 61 G HA3 0.541 4.504 3.960 0.005 0.000 0.302 61 G C -2.703 172.389 174.900 0.320 0.000 1.311 61 G CA -1.537 43.729 45.100 0.276 0.000 1.030 61 G HN 0.331 nan 8.290 nan 0.000 0.509 62 P HA 0.331 nan 4.420 nan 0.000 0.260 62 P C 0.457 177.837 177.300 0.132 0.000 1.172 62 P CA 1.360 64.571 63.100 0.184 0.000 0.760 62 P CB 0.725 32.499 31.700 0.124 0.000 0.773 63 G N 2.130 110.979 108.800 0.081 0.000 2.359 63 G HA2 0.164 4.127 3.960 0.005 0.000 0.293 63 G HA3 0.164 4.127 3.960 0.005 0.000 0.293 63 G C -1.921 172.827 174.900 -0.254 0.000 1.300 63 G CA -0.724 44.299 45.100 -0.128 0.000 0.888 63 G HN 0.386 nan 8.290 nan 0.000 0.541 64 E N -0.650 119.269 120.200 -0.467 0.000 2.238 64 E HA 0.556 4.909 4.350 0.005 0.000 0.267 64 E C -1.671 174.606 176.600 -0.539 0.000 0.887 64 E CA -0.704 55.516 56.400 -0.299 0.000 0.769 64 E CB 2.498 32.124 29.700 -0.123 0.000 1.187 64 E HN 0.424 nan 8.360 nan 0.000 0.416 65 Y N 0.702 121.117 120.300 0.192 0.000 2.594 65 Y HA 0.076 4.628 4.550 0.002 0.000 0.338 65 Y C 1.203 177.096 175.900 -0.012 0.000 1.019 65 Y CA -0.716 57.423 58.100 0.065 0.000 1.306 65 Y CB 1.275 39.721 38.460 -0.023 0.000 1.094 65 Y HN 0.546 nan 8.280 nan 0.000 0.534 66 S N -0.326 115.338 115.700 -0.059 0.000 2.465 66 S HA -0.087 4.386 4.470 0.005 0.000 0.241 66 S C 0.746 175.121 174.600 -0.376 0.000 1.000 66 S CA 0.865 58.749 58.200 -0.526 0.000 0.964 66 S CB 0.073 63.045 63.200 -0.380 0.000 0.763 66 S HN 0.428 nan 8.310 nan 0.000 0.512 67 S N 0.023 115.627 115.700 -0.160 0.000 2.668 67 S HA 0.416 4.889 4.470 0.005 0.000 0.277 67 S C 0.648 175.191 174.600 -0.095 0.000 1.170 67 S CA -0.348 57.771 58.200 -0.135 0.000 0.994 67 S CB 1.585 64.714 63.200 -0.119 0.000 1.051 67 S HN 0.534 nan 8.310 nan 0.000 0.484 68 V N 2.967 122.794 119.914 -0.144 0.000 2.568 68 V HA -0.081 4.042 4.120 0.005 0.000 0.253 68 V C 1.834 177.783 176.094 -0.242 0.000 1.072 68 V CA 1.967 64.129 62.300 -0.229 0.000 1.084 68 V CB -1.049 30.598 31.823 -0.294 0.000 0.676 68 V HN 0.900 nan 8.190 nan 0.000 0.469 69 E N 1.832 121.921 120.200 -0.185 0.000 2.265 69 E HA -0.150 4.203 4.350 0.005 0.000 0.196 69 E C 2.383 178.910 176.600 -0.123 0.000 0.996 69 E CA 1.457 57.753 56.400 -0.172 0.000 0.832 69 E CB -0.228 29.396 29.700 -0.127 0.000 0.756 69 E HN 0.913 nan 8.360 nan 0.000 0.491 70 S N 0.506 116.162 115.700 -0.074 0.000 2.453 70 S HA 0.009 4.481 4.470 0.005 0.000 0.231 70 S C 1.911 176.516 174.600 0.009 0.000 1.005 70 S CA 0.673 58.866 58.200 -0.011 0.000 0.949 70 S CB 0.189 63.410 63.200 0.035 0.000 0.774 70 S HN 0.224 nan 8.310 nan 0.000 0.510 71 A N 0.417 123.196 122.820 -0.069 0.000 2.307 71 A HA 0.625 4.948 4.320 0.005 0.000 0.218 71 A C 1.629 179.094 177.584 -0.197 0.000 1.228 71 A CA 0.293 52.249 52.037 -0.135 0.000 0.857 71 A CB -1.068 17.698 19.000 -0.389 0.000 0.897 71 A HN 1.452 nan 8.150 nan 0.000 0.495 72 G N -0.547 108.133 108.800 -0.200 0.000 2.148 72 G HA2 -0.244 3.719 3.960 0.005 0.000 0.254 72 G HA3 -0.244 3.719 3.960 0.005 0.000 0.254 72 G C 0.088 174.638 174.900 -0.583 0.000 0.981 72 G CA 0.498 45.459 45.100 -0.230 0.000 0.670 72 G HN 0.516 nan 8.290 nan 0.000 0.528 73 I N 1.350 121.466 120.570 -0.756 0.000 2.353 73 I HA 0.324 4.497 4.170 0.005 0.000 0.293 73 I C -1.956 173.772 176.117 -0.649 0.000 0.992 73 I CA -2.543 58.063 61.300 -1.157 0.000 1.268 73 I CB 1.610 39.013 38.000 -0.996 0.000 1.387 73 I HN -0.162 nan 8.210 nan 0.000 0.478 74 P HA 0.024 nan 4.420 nan 0.000 0.269 74 P C -0.815 176.357 177.300 -0.213 0.000 1.209 74 P CA -0.168 62.771 63.100 -0.269 0.000 0.776 74 P CB 0.476 32.086 31.700 -0.150 0.000 0.876 75 D N 2.321 122.640 120.400 -0.135 0.000 2.399 75 D HA 0.013 4.656 4.640 0.005 0.000 0.241 75 D C 0.259 176.530 176.300 -0.048 0.000 1.133 75 D CA 0.489 54.432 54.000 -0.095 0.000 0.890 75 D CB -0.135 40.625 40.800 -0.068 0.000 1.201 75 D HN 0.275 nan 8.370 nan 0.000 0.432 76 N N 1.323 120.007 118.700 -0.026 0.000 2.716 76 N HA -0.207 4.535 4.740 0.005 0.000 0.250 76 N C 0.057 175.588 175.510 0.035 0.000 1.033 76 N CA 1.190 54.249 53.050 0.014 0.000 0.727 76 N CB -1.522 36.980 38.487 0.024 0.000 0.950 76 N HN 0.395 nan 8.380 nan 0.000 0.541 77 S N -2.267 113.451 115.700 0.030 0.000 2.649 77 S HA 0.288 4.761 4.470 0.005 0.000 0.246 77 S C 0.512 175.205 174.600 0.154 0.000 1.057 77 S CA -0.467 57.783 58.200 0.083 0.000 1.051 77 S CB 0.684 63.914 63.200 0.050 0.000 1.018 77 S HN 0.277 nan 8.310 nan 0.000 0.569 78 I N 2.784 123.444 120.570 0.151 0.000 2.618 78 I HA 0.163 4.336 4.170 0.005 0.000 0.284 78 I C 0.646 176.934 176.117 0.284 0.000 1.146 78 I CA 0.054 61.523 61.300 0.281 0.000 1.425 78 I CB 1.277 39.462 38.000 0.308 0.000 1.383 78 I HN 0.220 nan 8.210 nan 0.000 0.562 79 S N 2.671 118.563 115.700 0.320 0.000 2.632 79 S HA 0.166 4.639 4.470 0.005 0.000 0.237 79 S C -0.128 174.570 174.600 0.164 0.000 1.037 79 S CA -0.180 58.155 58.200 0.224 0.000 1.009 79 S CB 0.371 63.704 63.200 0.222 0.000 0.974 79 S HN 0.837 nan 8.310 nan 0.000 0.544 80 S N 1.088 116.958 115.700 0.284 0.000 2.565 80 S HA 0.751 5.223 4.470 0.005 0.000 0.274 80 S C -1.474 173.432 174.600 0.509 0.000 1.144 80 S CA -1.068 57.222 58.200 0.150 0.000 0.849 80 S CB 1.221 64.322 63.200 -0.165 0.000 1.103 80 S HN 0.413 nan 8.310 nan 0.000 0.455 81 F N -1.047 119.161 119.950 0.431 0.000 2.665 81 F HA 0.913 5.443 4.527 0.005 0.000 0.308 81 F C -0.895 175.143 175.800 0.396 0.000 1.112 81 F CA -1.034 57.158 58.000 0.321 0.000 0.972 81 F CB 1.263 40.191 39.000 -0.121 0.000 1.295 81 F HN 1.061 nan 8.300 nan 0.000 0.440 82 R N 1.347 122.106 120.500 0.433 0.000 2.764 82 R HA 0.486 4.829 4.340 0.005 0.000 0.270 82 R C -1.624 174.608 176.300 -0.114 0.000 1.014 82 R CA -1.084 55.117 56.100 0.169 0.000 0.904 82 R CB 1.992 32.132 30.300 -0.266 0.000 1.236 82 R HN 0.889 nan 8.270 nan 0.000 0.466 83 Q N 1.452 120.910 119.800 -0.569 0.000 2.352 83 Q HA 0.279 4.622 4.340 0.005 0.000 0.260 83 Q C -0.495 175.223 176.000 -0.470 0.000 0.976 83 Q CA -0.231 55.016 55.803 -0.926 0.000 0.881 83 Q CB 0.770 28.883 28.738 -1.042 0.000 1.235 83 Q HN 0.488 nan 8.270 nan 0.000 0.419 84 I N 0.000 120.341 120.570 -0.382 0.000 2.984 84 I HA 0.000 4.173 4.170 0.005 0.000 0.288 84 I CA 0.000 61.161 61.300 -0.232 0.000 1.566 84 I CB 0.000 37.909 38.000 -0.151 0.000 1.214 84 I HN 0.000 nan 8.210 nan 0.000 0.494