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 3mc0_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE AGSTEKGDIP DGYKASRPSQ EQFSLILESA TPSQTSVYFc ASGGGGTLYX DATA SEQUENCE XXXXXFGAGT RLSVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.528 177.584 -0.094 0.000 1.274 2 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 3 A N 0.835 123.552 122.820 -0.171 0.000 1.903 3 A HA 0.242 4.562 4.320 -0.000 0.000 0.219 3 A C 0.932 178.468 177.584 -0.080 0.000 1.191 3 A CA 2.516 54.410 52.037 -0.238 0.000 0.638 3 A CB -0.388 18.276 19.000 -0.560 0.000 0.823 3 A HN 1.725 nan 8.150 nan 0.000 0.451 4 V N 0.035 119.938 119.914 -0.018 0.000 2.569 4 V HA 0.483 4.603 4.120 -0.000 0.000 0.301 4 V C -0.530 175.585 176.094 0.034 0.000 1.044 4 V CA -0.098 62.218 62.300 0.026 0.000 0.874 4 V CB 1.827 33.688 31.823 0.065 0.000 1.002 4 V HN 0.541 nan 8.190 nan 0.000 0.424 5 T N 1.935 116.508 114.554 0.032 0.000 2.841 5 T HA 0.735 5.085 4.350 -0.000 0.000 0.283 5 T C -0.773 173.967 174.700 0.066 0.000 1.000 5 T CA -0.824 61.304 62.100 0.047 0.000 0.977 5 T CB 1.943 70.833 68.868 0.037 0.000 0.979 5 T HN 0.562 nan 8.240 nan 0.000 0.446 6 Q N 1.495 121.347 119.800 0.086 0.000 2.274 6 Q HA 0.696 5.035 4.340 -0.000 0.000 0.260 6 Q C -0.681 175.392 176.000 0.121 0.000 0.974 6 Q CA -0.984 54.904 55.803 0.142 0.000 0.876 6 Q CB 2.119 30.961 28.738 0.174 0.000 1.297 6 Q HN 0.946 nan 8.270 nan 0.000 0.446 7 S N 0.791 116.571 115.700 0.134 0.000 2.540 7 S HA 0.674 5.144 4.470 -0.000 0.000 0.275 7 S C -2.771 171.867 174.600 0.063 0.000 1.123 7 S CA -1.428 56.822 58.200 0.082 0.000 0.907 7 S CB 1.905 65.139 63.200 0.056 0.000 1.081 7 S HN 0.339 nan 8.310 nan 0.000 0.476 8 P HA 0.402 nan 4.420 nan 0.000 0.275 8 P C 0.125 177.449 177.300 0.040 0.000 1.266 8 P CA -0.551 62.564 63.100 0.026 0.000 0.793 8 P CB 0.753 32.456 31.700 0.005 0.000 1.074 9 R N -0.539 119.982 120.500 0.034 0.000 2.173 9 R HA 0.231 4.571 4.340 -0.000 0.000 0.208 9 R C 0.380 176.697 176.300 0.028 0.000 1.035 9 R CA 0.732 56.852 56.100 0.034 0.000 1.004 9 R CB -0.403 29.916 30.300 0.032 0.000 0.917 9 R HN 0.553 nan 8.270 nan 0.000 0.462 10 N N 0.511 119.225 118.700 0.023 0.000 2.264 10 N HA 0.204 4.944 4.740 -0.000 0.000 0.288 10 N C -1.478 174.041 175.510 0.014 0.000 1.094 10 N CA -0.559 52.505 53.050 0.023 0.000 0.817 10 N CB 2.903 41.403 38.487 0.022 0.000 1.604 10 N HN -0.219 nan 8.380 nan 0.000 0.473 11 K N 0.805 121.213 120.400 0.014 0.000 2.550 11 K HA 0.436 4.756 4.320 -0.000 0.000 0.252 11 K C -2.046 174.557 176.600 0.006 0.000 0.943 11 K CA -0.467 55.820 56.287 -0.000 0.000 0.806 11 K CB 1.349 33.836 32.500 -0.023 0.000 1.289 11 K HN 0.202 nan 8.250 nan 0.000 0.435 12 V N 3.093 123.007 119.914 0.001 0.000 2.448 12 V HA 0.913 5.033 4.120 -0.000 0.000 0.295 12 V C -0.362 175.727 176.094 -0.007 0.000 1.025 12 V CA -0.477 61.825 62.300 0.003 0.000 0.859 12 V CB 1.150 32.976 31.823 0.006 0.000 0.988 12 V HN 0.925 nan 8.190 nan 0.000 0.431 13 A N 4.061 126.876 122.820 -0.009 0.000 2.430 13 A HA 0.970 5.290 4.320 -0.000 0.000 0.300 13 A C -0.486 177.089 177.584 -0.015 0.000 1.124 13 A CA -0.597 51.428 52.037 -0.019 0.000 0.766 13 A CB 2.096 21.076 19.000 -0.033 0.000 1.328 13 A HN 1.331 nan 8.150 nan 0.000 0.424 14 V N -1.392 118.511 119.914 -0.019 0.000 2.713 14 V HA 0.682 4.801 4.120 -0.000 0.000 0.307 14 V C 0.287 176.366 176.094 -0.024 0.000 1.052 14 V CA -0.505 61.785 62.300 -0.017 0.000 0.967 14 V CB 0.872 32.686 31.823 -0.016 0.000 1.019 14 V HN 0.874 nan 8.190 nan 0.000 0.459 15 T N 3.297 117.838 114.554 -0.021 0.000 2.891 15 T HA 0.394 4.744 4.350 -0.000 0.000 0.296 15 T C 1.346 176.027 174.700 -0.032 0.000 1.025 15 T CA 1.446 63.530 62.100 -0.027 0.000 1.149 15 T CB 0.076 68.931 68.868 -0.022 0.000 1.007 15 T HN 2.106 nan 8.240 nan 0.000 0.528 16 G N 2.638 111.413 108.800 -0.042 0.000 2.213 16 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.236 16 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.236 16 G C 0.014 174.886 174.900 -0.047 0.000 0.991 16 G CA 0.171 45.245 45.100 -0.043 0.000 0.629 16 G HN 0.836 nan 8.290 nan 0.000 0.517 17 E N 1.020 121.192 120.200 -0.047 0.000 2.392 17 E HA 0.397 4.747 4.350 -0.000 0.000 0.264 17 E C 0.450 177.012 176.600 -0.064 0.000 1.024 17 E CA -0.356 56.014 56.400 -0.049 0.000 0.903 17 E CB 0.330 30.003 29.700 -0.044 0.000 0.963 17 E HN 0.330 nan 8.360 nan 0.000 0.432 18 K N 3.272 123.634 120.400 -0.063 0.000 2.297 18 K HA 0.257 4.577 4.320 -0.000 0.000 0.286 18 K C -1.438 175.111 176.600 -0.085 0.000 1.053 18 K CA -0.503 55.738 56.287 -0.076 0.000 0.940 18 K CB 0.872 33.333 32.500 -0.066 0.000 1.019 18 K HN 0.255 nan 8.250 nan 0.000 0.475 19 V N 3.503 123.350 119.914 -0.112 0.000 2.588 19 V HA 0.316 4.436 4.120 -0.000 0.000 0.304 19 V C -0.707 175.287 176.094 -0.166 0.000 1.042 19 V CA -0.771 61.451 62.300 -0.129 0.000 0.877 19 V CB 2.262 33.997 31.823 -0.146 0.000 0.996 19 V HN 0.862 nan 8.190 nan 0.000 0.425 20 T N 6.167 120.626 114.554 -0.158 0.000 2.792 20 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 20 T C -0.545 174.030 174.700 -0.209 0.000 0.990 20 T CA -0.330 61.659 62.100 -0.185 0.000 0.960 20 T CB 0.882 69.678 68.868 -0.120 0.000 0.939 20 T HN 0.357 nan 8.240 nan 0.000 0.439 21 L N 2.433 123.455 121.223 -0.336 0.000 2.317 21 L HA 0.624 4.963 4.340 -0.000 0.000 0.281 21 L C 0.242 177.069 176.870 -0.071 0.000 1.024 21 L CA -0.795 53.869 54.840 -0.294 0.000 0.810 21 L CB 1.665 43.322 42.059 -0.670 0.000 1.240 21 L HN 0.538 nan 8.230 nan 0.000 0.427 22 S N 1.275 117.065 115.700 0.150 0.000 2.472 22 S HA 0.487 4.957 4.470 -0.000 0.000 0.303 22 S C -0.882 173.943 174.600 0.375 0.000 1.099 22 S CA -0.542 57.802 58.200 0.240 0.000 1.077 22 S CB 1.810 65.084 63.200 0.123 0.000 1.031 22 S HN 0.706 nan 8.310 nan 0.000 0.487 23 c N 4.208 123.016 118.600 0.346 0.000 2.397 23 c HA 0.751 5.321 4.570 -0.000 0.000 0.325 23 c C -0.920 173.247 174.090 0.130 0.000 1.201 23 c CA -0.390 56.047 56.329 0.180 0.000 1.377 23 c CB 0.257 42.734 42.510 -0.055 0.000 2.038 23 c HN 1.021 nan 8.230 nan 0.000 0.457 24 Q N 4.867 124.717 119.800 0.083 0.000 2.356 24 Q HA 0.746 5.086 4.340 -0.000 0.000 0.270 24 Q C -1.007 175.016 176.000 0.038 0.000 1.058 24 Q CA -0.364 55.479 55.803 0.067 0.000 0.802 24 Q CB 1.646 30.421 28.738 0.062 0.000 1.303 24 Q HN 0.833 nan 8.270 nan 0.000 0.444 25 Q N 0.494 120.312 119.800 0.030 0.000 2.359 25 Q HA 0.644 4.984 4.340 -0.000 0.000 0.275 25 Q C -0.418 175.569 176.000 -0.021 0.000 1.082 25 Q CA -0.628 55.179 55.803 0.007 0.000 0.849 25 Q CB 1.891 30.644 28.738 0.025 0.000 1.377 25 Q HN 0.734 nan 8.270 nan 0.000 0.452 26 T N -3.227 111.292 114.554 -0.059 0.000 3.145 26 T HA 0.249 4.599 4.350 -0.000 0.000 0.281 26 T C -0.048 174.582 174.700 -0.118 0.000 1.003 26 T CA -0.116 61.940 62.100 -0.073 0.000 0.901 26 T CB -0.508 68.318 68.868 -0.070 0.000 1.112 26 T HN 0.668 nan 8.240 nan 0.000 0.535 27 N N 2.317 120.902 118.700 -0.191 0.000 2.336 27 N HA 0.190 4.930 4.740 -0.000 0.000 0.189 27 N C 0.674 176.011 175.510 -0.287 0.000 1.113 27 N CA -0.163 52.681 53.050 -0.344 0.000 0.858 27 N CB -0.147 37.871 38.487 -0.781 0.000 0.970 27 N HN 0.434 nan 8.380 nan 0.000 0.471 28 N N 0.698 119.318 118.700 -0.133 0.000 2.708 28 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 28 N C -1.132 174.408 175.510 0.051 0.000 1.097 28 N CA 0.120 53.149 53.050 -0.035 0.000 0.710 28 N CB -0.965 37.516 38.487 -0.011 0.000 1.032 28 N HN 0.565 nan 8.380 nan 0.000 0.551 29 H N -0.391 118.701 119.070 0.037 0.000 2.707 29 H HA 0.091 4.647 4.556 -0.000 0.000 0.359 29 H C 1.182 176.509 175.328 -0.002 0.000 1.113 29 H CA -0.790 55.274 56.048 0.027 0.000 1.422 29 H CB 0.775 30.566 29.762 0.048 0.000 1.443 29 H HN 0.216 nan 8.280 nan 0.000 0.591 30 N N 1.385 120.154 118.700 0.115 0.000 2.270 30 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 30 N C -0.311 175.196 175.510 -0.004 0.000 1.016 30 N CA 0.822 53.893 53.050 0.036 0.000 0.870 30 N CB 0.103 38.597 38.487 0.010 0.000 0.979 30 N HN 0.532 nan 8.380 nan 0.000 0.431 31 N N 0.448 119.142 118.700 -0.009 0.000 2.443 31 N HA 0.369 5.109 4.740 -0.000 0.000 0.295 31 N C -0.357 175.007 175.510 -0.243 0.000 1.076 31 N CA -0.011 52.967 53.050 -0.121 0.000 0.919 31 N CB 1.883 40.349 38.487 -0.035 0.000 1.176 31 N HN -0.004 nan 8.380 nan 0.000 0.487 32 M N 1.345 120.596 119.600 -0.582 0.000 2.593 32 M HA 0.465 4.945 4.480 -0.000 0.000 0.290 32 M C -1.572 174.269 176.300 -0.766 0.000 1.244 32 M CA -0.684 54.306 55.300 -0.517 0.000 0.857 32 M CB 2.289 34.619 32.600 -0.449 0.000 1.738 32 M HN 0.409 nan 8.290 nan 0.000 0.461 33 Y N -0.802 119.530 120.300 0.053 0.000 2.504 33 Y HA 0.429 4.979 4.550 -0.000 0.000 0.344 33 Y C -1.588 174.406 175.900 0.156 0.000 1.023 33 Y CA -0.654 57.547 58.100 0.168 0.000 1.020 33 Y CB 1.640 40.116 38.460 0.027 0.000 1.282 33 Y HN 0.643 nan 8.280 nan 0.000 0.454 34 W N 2.977 124.479 121.300 0.337 0.000 2.471 34 W HA 0.615 5.275 4.660 -0.000 0.000 0.318 34 W C -1.251 175.278 176.519 0.017 0.000 1.034 34 W CA -0.569 56.882 57.345 0.177 0.000 1.224 34 W CB 1.154 30.607 29.460 -0.011 0.000 1.335 34 W HN 0.443 nan 8.180 nan 0.000 0.452 35 Y N 2.246 122.891 120.300 0.575 0.000 2.587 35 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 35 Y C 0.420 176.515 175.900 0.325 0.000 1.065 35 Y CA -1.256 57.071 58.100 0.378 0.000 1.126 35 Y CB 1.747 40.431 38.460 0.374 0.000 1.279 35 Y HN 0.312 nan 8.280 nan 0.000 0.489 36 R N 0.689 121.350 120.500 0.268 0.000 2.803 36 R HA 0.671 5.011 4.340 -0.000 0.000 0.276 36 R C -1.547 174.815 176.300 0.103 0.000 0.978 36 R CA -1.262 54.835 56.100 -0.004 0.000 0.939 36 R CB 1.692 31.750 30.300 -0.403 0.000 1.179 36 R HN 0.479 nan 8.270 nan 0.000 0.472 37 Q N 1.645 121.510 119.800 0.107 0.000 2.333 37 Q HA 0.322 4.662 4.340 -0.000 0.000 0.265 37 Q C -1.602 174.436 176.000 0.064 0.000 0.989 37 Q CA -0.212 55.658 55.803 0.113 0.000 0.842 37 Q CB 1.678 30.543 28.738 0.211 0.000 1.262 37 Q HN 0.683 nan 8.270 nan 0.000 0.451 38 D N 3.201 123.647 120.400 0.077 0.000 2.780 38 D HA 0.229 4.869 4.640 -0.000 0.000 0.242 38 D C -0.651 175.728 176.300 0.132 0.000 1.135 38 D CA -0.603 53.461 54.000 0.106 0.000 0.859 38 D CB 1.879 42.757 40.800 0.130 0.000 1.530 38 D HN 0.541 nan 8.370 nan 0.000 0.493 39 T N 0.400 115.006 114.554 0.088 0.000 2.905 39 T HA 0.295 4.645 4.350 -0.000 0.000 0.299 39 T C 1.386 176.101 174.700 0.026 0.000 1.024 39 T CA 1.255 63.383 62.100 0.045 0.000 1.151 39 T CB 0.473 69.360 68.868 0.031 0.000 0.987 39 T HN 0.760 nan 8.240 nan 0.000 0.535 40 G N 2.449 111.218 108.800 -0.051 0.000 2.179 40 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 40 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 40 G C 0.360 175.030 174.900 -0.382 0.000 0.977 40 G CA 0.736 45.722 45.100 -0.190 0.000 0.641 40 G HN 0.900 nan 8.290 nan 0.000 0.533 41 H N -1.225 117.843 119.070 -0.005 0.000 3.734 41 H HA 0.458 5.014 4.556 -0.000 0.000 0.253 41 H C 1.826 177.146 175.328 -0.015 0.000 1.072 41 H CA 0.950 56.998 56.048 -0.001 0.000 1.147 41 H CB 0.750 30.520 29.762 0.014 0.000 1.495 41 H HN 1.336 nan 8.280 nan 0.000 0.588 42 G N 1.364 110.208 108.800 0.074 0.000 2.575 42 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.267 42 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.267 42 G C -0.328 174.585 174.900 0.022 0.000 1.264 42 G CA -0.113 44.988 45.100 0.001 0.000 0.935 42 G HN 0.205 nan 8.290 nan 0.000 0.568 43 L N 0.706 121.902 121.223 -0.046 0.000 2.367 43 L HA 0.545 4.885 4.340 -0.000 0.000 0.275 43 L C 1.094 178.068 176.870 0.172 0.000 1.129 43 L CA -0.107 54.741 54.840 0.012 0.000 0.839 43 L CB 0.836 42.743 42.059 -0.253 0.000 1.133 43 L HN 0.510 nan 8.230 nan 0.000 0.453 44 R N 2.732 123.398 120.500 0.277 0.000 2.561 44 R HA 0.457 4.797 4.340 -0.000 0.000 0.297 44 R C -1.158 175.316 176.300 0.290 0.000 0.969 44 R CA -1.065 55.180 56.100 0.242 0.000 0.879 44 R CB 2.251 32.598 30.300 0.078 0.000 1.178 44 R HN 0.325 nan 8.270 nan 0.000 0.445 45 L N 4.439 125.767 121.223 0.176 0.000 2.319 45 L HA 0.244 4.584 4.340 -0.000 0.000 0.280 45 L C 0.371 177.183 176.870 -0.096 0.000 1.099 45 L CA 0.594 55.340 54.840 -0.156 0.000 0.828 45 L CB 0.603 42.575 42.059 -0.144 0.000 1.150 45 L HN 0.739 nan 8.230 nan 0.000 0.442 46 I N 3.588 124.074 120.570 -0.140 0.000 2.522 46 I HA 0.108 4.278 4.170 -0.000 0.000 0.240 46 I C 0.333 176.231 176.117 -0.364 0.000 1.078 46 I CA 0.114 61.257 61.300 -0.262 0.000 1.422 46 I CB -0.055 37.699 38.000 -0.412 0.000 1.188 46 I HN 0.522 nan 8.210 nan 0.000 0.442 47 H N -1.208 117.917 119.070 0.091 0.000 3.016 47 H HA 0.446 5.002 4.556 -0.000 0.000 0.362 47 H C -1.559 173.971 175.328 0.337 0.000 1.233 47 H CA -0.578 55.557 56.048 0.145 0.000 1.124 47 H CB 2.284 32.117 29.762 0.118 0.000 1.850 47 H HN 0.020 nan 8.280 nan 0.000 0.549 48 Y N -1.316 119.132 120.300 0.247 0.000 2.715 48 Y HA 0.684 5.234 4.550 -0.000 0.000 0.331 48 Y C -0.831 174.830 175.900 -0.398 0.000 1.197 48 Y CA -1.129 56.911 58.100 -0.099 0.000 1.079 48 Y CB 1.502 39.751 38.460 -0.352 0.000 1.298 48 Y HN 0.477 nan 8.280 nan 0.000 0.477 49 S N -0.458 114.800 115.700 -0.735 0.000 2.546 49 S HA 0.463 4.933 4.470 -0.000 0.000 0.272 49 S C -1.581 172.768 174.600 -0.417 0.000 1.140 49 S CA -0.527 57.233 58.200 -0.734 0.000 0.920 49 S CB 0.632 63.173 63.200 -1.098 0.000 1.083 49 S HN 0.622 nan 8.310 nan 0.000 0.476 50 Y N 2.626 122.795 120.300 -0.218 0.000 2.458 50 Y HA 0.522 5.071 4.550 -0.000 0.000 0.256 50 Y C 1.358 177.182 175.900 -0.127 0.000 1.159 50 Y CA 0.096 58.118 58.100 -0.131 0.000 1.261 50 Y CB 0.586 39.021 38.460 -0.041 0.000 1.119 50 Y HN 0.924 nan 8.280 nan 0.000 0.524 51 G N -1.056 107.731 108.800 -0.022 0.000 2.313 51 G HA2 0.446 4.406 3.960 -0.000 0.000 0.296 51 G HA3 0.446 4.406 3.960 -0.000 0.000 0.296 51 G C -1.371 173.497 174.900 -0.054 0.000 1.356 51 G CA -0.569 44.513 45.100 -0.031 0.000 0.833 51 G HN 0.169 nan 8.290 nan 0.000 0.552 52 A N -0.812 121.991 122.820 -0.028 0.000 2.540 52 A HA 0.566 4.886 4.320 -0.000 0.000 0.239 52 A C 1.798 179.373 177.584 -0.015 0.000 1.061 52 A CA 1.896 53.923 52.037 -0.016 0.000 0.758 52 A CB -0.305 18.695 19.000 -0.001 0.000 0.991 52 A HN 2.881 nan 8.150 nan 0.000 0.502 53 G N 0.740 109.533 108.800 -0.011 0.000 2.162 53 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.260 53 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.260 53 G C 0.454 175.336 174.900 -0.031 0.000 0.976 53 G CA 0.890 45.983 45.100 -0.012 0.000 0.655 53 G HN 2.054 nan 8.290 nan 0.000 0.533 54 S N 0.111 115.777 115.700 -0.056 0.000 2.478 54 S HA 0.801 5.271 4.470 -0.000 0.000 0.312 54 S C -0.077 174.426 174.600 -0.161 0.000 1.094 54 S CA 0.889 59.033 58.200 -0.094 0.000 1.081 54 S CB 1.773 64.927 63.200 -0.077 0.000 1.007 54 S HN 1.565 nan 8.310 nan 0.000 0.475 55 T N 1.748 116.197 114.554 -0.175 0.000 2.916 55 T HA 0.730 5.080 4.350 -0.000 0.000 0.305 55 T C -1.537 172.964 174.700 -0.333 0.000 1.119 55 T CA -0.769 61.191 62.100 -0.233 0.000 1.008 55 T CB 1.877 70.699 68.868 -0.077 0.000 1.129 55 T HN 0.519 nan 8.240 nan 0.000 0.480 56 E N 1.184 121.036 120.200 -0.580 0.000 2.367 56 E HA 0.398 4.748 4.350 -0.000 0.000 0.273 56 E C -0.909 175.484 176.600 -0.344 0.000 0.903 56 E CA -0.947 55.111 56.400 -0.569 0.000 0.764 56 E CB 2.563 31.690 29.700 -0.954 0.000 1.252 56 E HN 0.656 nan 8.360 nan 0.000 0.446 57 K N 0.561 120.941 120.400 -0.033 0.000 2.368 57 K HA 0.339 4.659 4.320 -0.000 0.000 0.282 57 K C 0.688 177.371 176.600 0.138 0.000 1.035 57 K CA -0.033 56.309 56.287 0.092 0.000 0.973 57 K CB 0.790 33.338 32.500 0.079 0.000 0.957 57 K HN 0.576 nan 8.250 nan 0.000 0.474 58 G N 1.369 110.218 108.800 0.082 0.000 2.783 58 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.182 58 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.182 58 G C 0.230 175.163 174.900 0.055 0.000 1.516 58 G CA -0.230 44.957 45.100 0.146 0.000 1.079 58 G HN 0.619 nan 8.290 nan 0.000 0.573 59 D N -0.160 120.263 120.400 0.039 0.000 2.194 59 D HA -0.040 4.600 4.640 -0.000 0.000 0.204 59 D C 1.432 177.739 176.300 0.012 0.000 0.964 59 D CA 0.910 54.930 54.000 0.034 0.000 0.846 59 D CB 0.281 41.111 40.800 0.048 0.000 0.962 59 D HN 0.388 nan 8.370 nan 0.000 0.490 60 I N -1.819 118.740 120.570 -0.018 0.000 2.934 60 I HA 0.281 4.451 4.170 -0.000 0.000 0.312 60 I C -2.201 173.903 176.117 -0.023 0.000 1.342 60 I CA -1.556 59.742 61.300 -0.003 0.000 0.946 60 I CB 1.515 39.523 38.000 0.012 0.000 2.034 60 I HN -0.324 nan 8.210 nan 0.000 0.604 61 P HA 0.042 nan 4.420 nan 0.000 0.231 61 P C -0.154 177.217 177.300 0.118 0.000 1.168 61 P CA 0.429 63.408 63.100 -0.201 0.000 0.779 61 P CB 0.158 31.712 31.700 -0.242 0.000 0.844 62 D N 0.707 121.176 120.400 0.116 0.000 2.458 62 D HA 0.276 4.916 4.640 -0.000 0.000 0.243 62 D C 1.702 178.022 176.300 0.033 0.000 1.146 62 D CA 1.496 55.545 54.000 0.082 0.000 0.877 62 D CB 0.007 40.831 40.800 0.040 0.000 1.176 62 D HN 0.182 nan 8.370 nan 0.000 0.461 63 G N 1.506 110.281 108.800 -0.041 0.000 2.176 63 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 63 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 63 G C -0.222 174.482 174.900 -0.326 0.000 0.979 63 G CA 0.015 44.982 45.100 -0.221 0.000 0.641 63 G HN 0.458 nan 8.290 nan 0.000 0.530 64 Y N 0.255 120.586 120.300 0.052 0.000 2.446 64 Y HA 0.702 5.252 4.550 -0.000 0.000 0.345 64 Y C 0.571 176.552 175.900 0.136 0.000 0.984 64 Y CA -0.926 57.214 58.100 0.067 0.000 1.058 64 Y CB 1.730 40.250 38.460 0.100 0.000 1.220 64 Y HN 0.047 nan 8.280 nan 0.000 0.455 65 K N 1.344 121.815 120.400 0.118 0.000 2.280 65 K HA 0.960 5.280 4.320 -0.000 0.000 0.234 65 K C -1.074 175.383 176.600 -0.240 0.000 1.028 65 K CA -1.139 55.088 56.287 -0.101 0.000 0.882 65 K CB 2.088 34.529 32.500 -0.099 0.000 1.194 65 K HN 0.704 nan 8.250 nan 0.000 0.458 66 A N 0.171 122.771 122.820 -0.368 0.000 2.594 66 A HA 0.705 5.025 4.320 -0.000 0.000 0.291 66 A C -1.495 176.004 177.584 -0.141 0.000 1.105 66 A CA -0.610 51.237 52.037 -0.316 0.000 0.694 66 A CB 1.987 20.772 19.000 -0.358 0.000 1.291 66 A HN 0.443 nan 8.150 nan 0.000 0.410 67 S N -0.612 115.066 115.700 -0.036 0.000 2.543 67 S HA 0.648 5.118 4.470 -0.000 0.000 0.271 67 S C -1.183 173.574 174.600 0.263 0.000 1.148 67 S CA -0.504 57.742 58.200 0.077 0.000 0.914 67 S CB 1.502 64.706 63.200 0.006 0.000 1.096 67 S HN 1.068 nan 8.310 nan 0.000 0.471 68 R N 4.897 125.535 120.500 0.230 0.000 2.587 68 R HA 0.470 4.810 4.340 -0.000 0.000 0.283 68 R C -1.989 174.368 176.300 0.094 0.000 1.472 68 R CA -1.865 54.365 56.100 0.217 0.000 1.578 68 R CB 0.861 31.189 30.300 0.048 0.000 1.130 68 R HN 0.489 nan 8.270 nan 0.000 0.602 69 P HA -0.009 nan 4.420 nan 0.000 0.229 69 P C -0.534 176.789 177.300 0.039 0.000 1.160 69 P CA 0.609 63.739 63.100 0.050 0.000 0.777 69 P CB 0.490 32.217 31.700 0.046 0.000 0.814 70 S N -2.480 113.247 115.700 0.046 0.000 2.656 70 S HA 0.289 4.759 4.470 -0.000 0.000 0.273 70 S C 0.873 175.488 174.600 0.026 0.000 1.168 70 S CA -0.575 57.644 58.200 0.030 0.000 0.817 70 S CB 1.605 64.824 63.200 0.031 0.000 1.146 70 S HN -0.204 nan 8.310 nan 0.000 0.475 71 Q N 0.920 120.730 119.800 0.016 0.000 2.096 71 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 71 Q C 1.679 177.691 176.000 0.019 0.000 0.982 71 Q CA 2.518 58.327 55.803 0.010 0.000 0.850 71 Q CB -0.245 28.500 28.738 0.011 0.000 0.901 71 Q HN 0.756 nan 8.270 nan 0.000 0.422 72 E N -0.202 120.015 120.200 0.028 0.000 2.285 72 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 72 E C 0.179 176.818 176.600 0.066 0.000 0.997 72 E CA 0.412 56.833 56.400 0.035 0.000 0.845 72 E CB -0.163 29.552 29.700 0.025 0.000 0.782 72 E HN 0.317 nan 8.360 nan 0.000 0.491 73 Q N 0.005 119.860 119.800 0.091 0.000 2.333 73 Q HA 0.430 4.770 4.340 -0.000 0.000 0.267 73 Q C -1.970 174.185 176.000 0.259 0.000 1.012 73 Q CA -0.735 55.155 55.803 0.144 0.000 0.824 73 Q CB 1.092 29.897 28.738 0.112 0.000 1.290 73 Q HN -0.000 nan 8.270 nan 0.000 0.449 74 F N 2.563 122.571 119.950 0.097 0.000 2.536 74 F HA 0.648 5.175 4.527 -0.000 0.000 0.322 74 F C -1.226 174.802 175.800 0.381 0.000 1.144 74 F CA -0.792 57.300 58.000 0.153 0.000 0.924 74 F CB 1.828 40.868 39.000 0.067 0.000 1.181 74 F HN 0.553 nan 8.300 nan 0.000 0.438 75 S N 5.852 121.616 115.700 0.106 0.000 2.509 75 S HA 0.708 5.178 4.470 -0.000 0.000 0.297 75 S C -1.280 173.097 174.600 -0.372 0.000 1.118 75 S CA -0.581 57.602 58.200 -0.028 0.000 1.074 75 S CB 1.886 65.062 63.200 -0.039 0.000 1.038 75 S HN 0.618 nan 8.310 nan 0.000 0.498 76 L N 3.266 124.106 121.223 -0.638 0.000 2.322 76 L HA 0.677 5.017 4.340 -0.000 0.000 0.281 76 L C -1.563 175.028 176.870 -0.465 0.000 1.014 76 L CA -0.314 54.053 54.840 -0.790 0.000 0.815 76 L CB 0.926 42.054 42.059 -1.551 0.000 1.247 76 L HN 0.576 nan 8.230 nan 0.000 0.421 77 I N 5.745 126.154 120.570 -0.268 0.000 2.418 77 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 77 I C -1.132 174.911 176.117 -0.123 0.000 1.008 77 I CA -0.240 60.951 61.300 -0.183 0.000 1.104 77 I CB 1.668 39.585 38.000 -0.138 0.000 1.264 77 I HN 0.350 nan 8.210 nan 0.000 0.438 78 L N 7.020 128.152 121.223 -0.153 0.000 2.264 78 L HA 0.374 4.714 4.340 -0.000 0.000 0.287 78 L C 1.427 178.215 176.870 -0.138 0.000 1.039 78 L CA 0.027 54.768 54.840 -0.165 0.000 0.829 78 L CB 0.652 42.592 42.059 -0.198 0.000 1.211 78 L HN 0.496 nan 8.230 nan 0.000 0.427 79 E N 0.590 120.718 120.200 -0.120 0.000 2.150 79 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 79 E C 0.382 176.928 176.600 -0.090 0.000 0.985 79 E CA 0.721 57.065 56.400 -0.093 0.000 0.814 79 E CB 0.350 30.005 29.700 -0.076 0.000 0.752 79 E HN 0.409 nan 8.360 nan 0.000 0.466 80 S N -0.229 115.409 115.700 -0.104 0.000 2.381 80 S HA 0.475 4.945 4.470 -0.000 0.000 0.193 80 S C -0.787 173.751 174.600 -0.104 0.000 1.287 80 S CA -0.303 57.844 58.200 -0.088 0.000 1.199 80 S CB 0.356 63.512 63.200 -0.073 0.000 1.214 80 S HN 0.198 nan 8.310 nan 0.000 0.444 81 A N 3.378 126.139 122.820 -0.098 0.000 2.540 81 A HA 0.536 4.856 4.320 -0.000 0.000 0.239 81 A C 0.797 178.335 177.584 -0.077 0.000 1.061 81 A CA 0.433 52.410 52.037 -0.099 0.000 0.758 81 A CB -0.137 18.816 19.000 -0.078 0.000 0.991 81 A HN 0.992 nan 8.150 nan 0.000 0.502 82 T N 0.192 114.698 114.554 -0.080 0.000 2.924 82 T HA 0.620 4.969 4.350 -0.000 0.000 0.291 82 T C -2.365 172.319 174.700 -0.026 0.000 1.045 82 T CA -1.811 60.257 62.100 -0.055 0.000 1.015 82 T CB 1.746 70.576 68.868 -0.065 0.000 1.103 82 T HN 0.220 nan 8.240 nan 0.000 0.496 83 P HA -0.113 nan 4.420 nan 0.000 0.218 83 P C 1.756 179.069 177.300 0.022 0.000 1.148 83 P CA 1.235 64.340 63.100 0.008 0.000 0.822 83 P CB -0.101 31.603 31.700 0.007 0.000 0.784 84 S N -1.127 114.580 115.700 0.013 0.000 2.537 84 S HA -0.167 4.303 4.470 -0.000 0.000 0.240 84 S C 1.671 176.307 174.600 0.059 0.000 0.981 84 S CA 0.847 59.063 58.200 0.027 0.000 0.948 84 S CB -1.015 62.192 63.200 0.011 0.000 0.759 84 S HN 0.295 nan 8.310 nan 0.000 0.531 85 Q N 0.831 120.671 119.800 0.066 0.000 2.360 85 Q HA 0.144 4.483 4.340 -0.000 0.000 0.202 85 Q C -0.162 175.985 176.000 0.245 0.000 0.915 85 Q CA 0.124 56.033 55.803 0.177 0.000 0.943 85 Q CB 0.096 28.876 28.738 0.070 0.000 1.064 85 Q HN 0.420 nan 8.270 nan 0.000 0.511 86 T N 1.001 115.639 114.554 0.139 0.000 2.867 86 T HA 0.202 4.551 4.350 -0.000 0.000 0.297 86 T C -0.086 174.680 174.700 0.111 0.000 0.989 86 T CA 0.325 62.505 62.100 0.133 0.000 1.159 86 T CB 0.630 69.543 68.868 0.076 0.000 0.928 86 T HN 0.082 nan 8.240 nan 0.000 0.538 87 S N 1.960 117.730 115.700 0.116 0.000 2.655 87 S HA 0.433 4.903 4.470 -0.000 0.000 0.263 87 S C -1.782 172.799 174.600 -0.031 0.000 1.091 87 S CA -0.784 57.389 58.200 -0.044 0.000 0.865 87 S CB 0.636 63.648 63.200 -0.315 0.000 1.146 87 S HN 0.418 nan 8.310 nan 0.000 0.482 88 V N 2.728 122.581 119.914 -0.102 0.000 2.384 88 V HA 0.540 4.660 4.120 -0.000 0.000 0.287 88 V C -1.405 174.603 176.094 -0.143 0.000 1.020 88 V CA -0.402 61.882 62.300 -0.027 0.000 0.850 88 V CB 0.872 32.736 31.823 0.068 0.000 0.987 88 V HN 0.748 nan 8.190 nan 0.000 0.436 89 Y N 4.305 124.614 120.300 0.015 0.000 2.342 89 Y HA 0.669 5.218 4.550 -0.000 0.000 0.334 89 Y C -0.316 175.661 175.900 0.128 0.000 1.067 89 Y CA -0.663 57.565 58.100 0.213 0.000 1.128 89 Y CB 1.409 39.985 38.460 0.194 0.000 1.200 89 Y HN 0.501 nan 8.280 nan 0.000 0.464 90 F N 1.974 122.294 119.950 0.617 0.000 2.529 90 F HA 0.504 5.031 4.527 -0.000 0.000 0.320 90 F C -0.180 175.818 175.800 0.330 0.000 1.118 90 F CA -0.931 57.349 58.000 0.468 0.000 0.915 90 F CB 1.323 40.575 39.000 0.420 0.000 1.161 90 F HN 0.495 nan 8.300 nan 0.000 0.445 91 c N 3.109 121.705 118.600 -0.008 0.000 2.397 91 c HA 0.972 5.542 4.570 -0.000 0.000 0.343 91 c C -0.378 173.619 174.090 -0.155 0.000 1.188 91 c CA -0.137 55.870 56.329 -0.536 0.000 1.992 91 c CB 0.147 41.929 42.510 -1.213 0.000 2.358 91 c HN 0.991 nan 8.230 nan 0.000 0.518 92 A N 3.165 125.889 122.820 -0.161 0.000 2.539 92 A HA 0.862 5.182 4.320 -0.000 0.000 0.296 92 A C -0.441 177.140 177.584 -0.004 0.000 1.073 92 A CA -0.093 51.722 52.037 -0.370 0.000 0.700 92 A CB 1.543 19.901 19.000 -1.069 0.000 1.296 92 A HN 1.695 nan 8.150 nan 0.000 0.405 93 S N 0.096 115.829 115.700 0.055 0.000 2.607 93 S HA 0.935 5.405 4.470 -0.000 0.000 0.303 93 S C -0.081 174.610 174.600 0.151 0.000 1.086 93 S CA -0.159 58.164 58.200 0.204 0.000 0.995 93 S CB 1.842 65.235 63.200 0.321 0.000 1.084 93 S HN 2.149 nan 8.310 nan 0.000 0.507 94 G N -1.028 107.790 108.800 0.030 0.000 2.733 94 G HA2 0.669 4.629 3.960 -0.000 0.000 0.297 94 G HA3 0.669 4.629 3.960 -0.000 0.000 0.297 94 G C -0.718 173.879 174.900 -0.506 0.000 1.422 94 G CA -0.528 44.402 45.100 -0.284 0.000 0.942 94 G HN 1.294 nan 8.290 nan 0.000 0.510 95 G N -0.438 107.954 108.800 -0.680 0.000 2.618 95 G HA2 0.644 4.604 3.960 -0.000 0.000 0.289 95 G HA3 0.644 4.604 3.960 -0.000 0.000 0.289 95 G C 0.384 175.132 174.900 -0.254 0.000 1.493 95 G CA 0.613 45.488 45.100 -0.375 0.000 1.133 95 G HN 1.953 nan 8.290 nan 0.000 0.578 96 G N 0.316 109.025 108.800 -0.152 0.000 2.542 96 G HA2 0.317 4.277 3.960 -0.000 0.000 0.176 96 G HA3 0.317 4.277 3.960 -0.000 0.000 0.176 96 G C 1.431 176.270 174.900 -0.102 0.000 0.335 96 G CA 1.366 46.405 45.100 -0.102 0.000 0.972 96 G HN 2.513 nan 8.290 nan 0.000 0.420 97 G N 1.382 110.126 108.800 -0.095 0.000 2.900 97 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.223 97 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.223 97 G C 1.087 175.906 174.900 -0.134 0.000 1.293 97 G CA 1.412 46.455 45.100 -0.094 0.000 0.792 97 G HN 2.766 nan 8.290 nan 0.000 0.527 98 T N -0.637 113.798 114.554 -0.199 0.000 2.895 98 T HA 0.780 5.129 4.350 -0.000 0.000 0.283 98 T C -0.821 173.655 174.700 -0.373 0.000 1.014 98 T CA -0.697 61.225 62.100 -0.297 0.000 1.037 98 T CB 2.637 71.302 68.868 -0.338 0.000 1.006 98 T HN 0.814 nan 8.240 nan 0.000 0.468 99 L N 1.982 122.969 121.223 -0.392 0.000 2.464 99 L HA 0.573 4.913 4.340 -0.000 0.000 0.266 99 L C -1.256 175.426 176.870 -0.312 0.000 0.965 99 L CA -1.054 53.591 54.840 -0.326 0.000 0.833 99 L CB 1.725 43.678 42.059 -0.178 0.000 1.296 99 L HN 0.883 nan 8.230 nan 0.000 0.405 108 G N 0.376 109.388 108.800 0.354 0.000 2.621 108 G HA2 0.484 4.444 3.960 -0.000 0.000 0.271 108 G HA3 0.484 4.444 3.960 -0.000 0.000 0.271 108 G C 0.600 175.724 174.900 0.374 0.000 1.236 108 G CA -0.102 45.156 45.100 0.264 0.000 0.958 108 G HN 0.994 nan 8.290 nan 0.000 0.512 109 A N -1.455 121.504 122.820 0.231 0.000 2.167 109 A HA 0.539 4.859 4.320 -0.000 0.000 0.214 109 A C 1.368 179.014 177.584 0.103 0.000 1.151 109 A CA 1.399 53.566 52.037 0.217 0.000 0.735 109 A CB -0.783 18.291 19.000 0.122 0.000 0.802 109 A HN 2.498 nan 8.150 nan 0.000 0.467 110 G N -2.430 106.257 108.800 -0.188 0.000 2.674 110 G HA2 0.195 4.155 3.960 -0.000 0.000 0.686 110 G HA3 0.195 4.155 3.960 -0.000 0.000 0.686 110 G C -0.610 174.132 174.900 -0.263 0.000 1.195 110 G CA -0.379 44.232 45.100 -0.814 0.000 0.776 110 G HN 0.569 nan 8.290 nan 0.000 0.654 111 T N 1.527 115.990 114.554 -0.152 0.000 2.840 111 T HA 0.577 4.927 4.350 -0.000 0.000 0.287 111 T C 0.360 175.110 174.700 0.083 0.000 0.991 111 T CA -0.625 61.496 62.100 0.035 0.000 0.964 111 T CB 1.486 70.433 68.868 0.131 0.000 0.954 111 T HN 0.734 nan 8.240 nan 0.000 0.438 112 R N 3.337 123.873 120.500 0.060 0.000 2.221 112 R HA 0.564 4.904 4.340 -0.000 0.000 0.327 112 R C -1.173 175.190 176.300 0.106 0.000 1.033 112 R CA -0.680 55.473 56.100 0.088 0.000 0.887 112 R CB 0.316 30.648 30.300 0.054 0.000 1.057 112 R HN 0.395 nan 8.270 nan 0.000 0.455 113 L N 3.397 124.720 121.223 0.167 0.000 2.356 113 L HA 0.453 4.793 4.340 -0.000 0.000 0.277 113 L C -1.346 175.594 176.870 0.117 0.000 0.996 113 L CA 0.003 54.922 54.840 0.130 0.000 0.822 113 L CB 2.253 44.413 42.059 0.169 0.000 1.256 113 L HN 0.580 nan 8.230 nan 0.000 0.413 114 S N 3.973 119.713 115.700 0.067 0.000 2.454 114 S HA 0.775 5.245 4.470 -0.000 0.000 0.306 114 S C -0.754 173.867 174.600 0.036 0.000 1.100 114 S CA -0.666 57.566 58.200 0.054 0.000 1.087 114 S CB 1.808 65.030 63.200 0.038 0.000 1.019 114 S HN 0.411 nan 8.310 nan 0.000 0.480 115 V N 4.305 124.240 119.914 0.034 0.000 2.409 115 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 115 V C -0.437 175.664 176.094 0.011 0.000 1.020 115 V CA -0.761 61.548 62.300 0.015 0.000 0.848 115 V CB 1.097 32.927 31.823 0.011 0.000 0.990 115 V HN 0.629 nan 8.190 nan 0.000 0.430 116 L N 0.000 121.226 121.223 0.004 0.000 2.949 116 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 116 L CA 0.000 54.842 54.840 0.004 0.000 0.813 116 L CB 0.000 42.060 42.059 0.002 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502