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 1v55_1_F DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 S N -1.220 114.480 115.700 -0.001 0.000 2.570 2 S HA 0.873 5.343 4.470 0.000 0.000 0.270 2 S C -0.147 174.453 174.600 -0.001 0.000 1.149 2 S CA 0.080 58.280 58.200 -0.001 0.000 0.837 2 S CB 1.487 64.687 63.200 -0.001 0.000 1.124 2 S HN 2.029 nan 8.310 nan 0.000 0.465 3 G N -0.460 108.339 108.800 -0.001 0.000 2.494 3 G HA2 0.745 4.705 3.960 0.000 0.000 0.308 3 G HA3 0.745 4.705 3.960 0.000 0.000 0.308 3 G C -0.308 174.592 174.900 -0.001 0.000 1.263 3 G CA -0.066 45.033 45.100 -0.001 0.000 0.840 3 G HN 1.307 nan 8.290 nan 0.000 0.479 4 G N -2.627 106.173 108.800 -0.001 0.000 3.264 4 G HA2 0.643 4.603 3.960 0.000 0.000 0.168 4 G HA3 0.643 4.603 3.960 0.000 0.000 0.168 4 G C 0.906 175.805 174.900 -0.002 0.000 1.145 4 G CA 0.713 45.812 45.100 -0.001 0.000 0.855 4 G HN 2.329 nan 8.290 nan 0.000 0.629 5 G N -2.252 106.547 108.800 -0.002 0.000 2.179 5 G HA2 -0.106 3.854 3.960 0.000 0.000 0.220 5 G HA3 -0.106 3.854 3.960 0.000 0.000 0.220 5 G C 0.012 174.911 174.900 -0.002 0.000 0.990 5 G CA 0.331 45.429 45.100 -0.002 0.000 0.646 5 G HN 1.312 nan 8.290 nan 0.000 0.517 6 V N 3.767 123.679 119.914 -0.003 0.000 2.370 6 V HA 0.527 4.647 4.120 0.000 0.000 0.279 6 V C -0.740 175.352 176.094 -0.003 0.000 1.029 6 V CA -1.287 61.012 62.300 -0.003 0.000 0.870 6 V CB 1.385 33.206 31.823 -0.003 0.000 0.984 6 V HN 0.337 nan 8.190 nan 0.000 0.451 7 P HA 0.242 nan 4.420 nan 0.000 0.271 7 P C -0.222 177.075 177.300 -0.004 0.000 1.233 7 P CA -0.059 63.038 63.100 -0.004 0.000 0.789 7 P CB 0.609 32.306 31.700 -0.005 0.000 0.951 8 T N -2.932 111.619 114.554 -0.004 0.000 2.949 8 T HA 0.247 4.597 4.350 0.000 0.000 0.287 8 T C 0.785 175.482 174.700 -0.006 0.000 1.034 8 T CA -0.644 61.453 62.100 -0.005 0.000 1.018 8 T CB 1.108 69.974 68.868 -0.004 0.000 1.135 8 T HN 0.177 nan 8.240 nan 0.000 0.532 9 D N 0.163 120.559 120.400 -0.007 0.000 2.117 9 D HA -0.093 4.547 4.640 0.000 0.000 0.197 9 D C 1.844 178.139 176.300 -0.008 0.000 0.987 9 D CA 1.342 55.337 54.000 -0.008 0.000 0.829 9 D CB -0.207 40.587 40.800 -0.009 0.000 0.961 9 D HN 0.811 nan 8.370 nan 0.000 0.460 10 E N 1.362 121.559 120.200 -0.006 0.000 2.118 10 E HA -0.205 4.145 4.350 0.000 0.000 0.195 10 E C 1.631 178.228 176.600 -0.004 0.000 0.992 10 E CA 1.454 57.851 56.400 -0.004 0.000 0.804 10 E CB -0.063 29.636 29.700 -0.003 0.000 0.741 10 E HN 0.388 nan 8.360 nan 0.000 0.458 11 E N -0.693 119.505 120.200 -0.004 0.000 2.170 11 E HA -0.062 4.288 4.350 0.000 0.000 0.191 11 E C 1.886 178.482 176.600 -0.005 0.000 0.981 11 E CA 0.842 57.240 56.400 -0.004 0.000 0.830 11 E CB 0.051 29.749 29.700 -0.004 0.000 0.775 11 E HN 0.285 nan 8.360 nan 0.000 0.470 12 Q N 0.154 119.950 119.800 -0.007 0.000 2.245 12 Q HA 0.241 4.581 4.340 0.000 0.000 0.236 12 Q C -0.016 175.977 176.000 -0.011 0.000 0.842 12 Q CA -0.128 55.670 55.803 -0.008 0.000 0.945 12 Q CB 0.796 29.529 28.738 -0.008 0.000 1.122 12 Q HN 0.110 nan 8.270 nan 0.000 0.506 13 A N 0.574 123.386 122.820 -0.013 0.000 2.498 13 A HA 0.332 4.652 4.320 0.000 0.000 0.239 13 A C 0.163 177.736 177.584 -0.019 0.000 1.068 13 A CA 0.670 52.696 52.037 -0.018 0.000 0.766 13 A CB 0.618 19.607 19.000 -0.019 0.000 1.003 13 A HN 0.256 nan 8.150 nan 0.000 0.497 14 T N 0.277 114.816 114.554 -0.025 0.000 2.716 14 T HA 0.657 5.007 4.350 0.000 0.000 0.286 14 T C 0.841 175.519 174.700 -0.037 0.000 1.052 14 T CA 1.110 63.195 62.100 -0.025 0.000 1.024 14 T CB 0.562 69.418 68.868 -0.020 0.000 1.349 14 T HN 2.561 nan 8.240 nan 0.000 0.525 15 G N 1.006 109.785 108.800 -0.035 0.000 2.602 15 G HA2 -0.265 3.695 3.960 0.000 0.000 0.306 15 G HA3 -0.265 3.695 3.960 0.000 0.000 0.306 15 G C 0.908 175.759 174.900 -0.081 0.000 1.301 15 G CA 0.684 45.754 45.100 -0.050 0.000 0.974 15 G HN 1.152 nan 8.290 nan 0.000 0.547 16 L N 0.818 121.967 121.223 -0.123 0.000 2.131 16 L HA 0.057 4.397 4.340 0.000 0.000 0.210 16 L C 2.635 179.386 176.870 -0.198 0.000 1.092 16 L CA 3.015 57.719 54.840 -0.226 0.000 0.759 16 L CB -0.664 41.218 42.059 -0.296 0.000 0.903 16 L HN 0.812 nan 8.230 nan 0.000 0.435 17 E N -0.534 119.591 120.200 -0.125 0.000 2.058 17 E HA -0.310 4.040 4.350 0.000 0.000 0.194 17 E C 2.416 178.975 176.600 -0.068 0.000 0.997 17 E CA 1.319 57.666 56.400 -0.090 0.000 0.801 17 E CB -0.152 29.512 29.700 -0.061 0.000 0.746 17 E HN 0.490 nan 8.360 nan 0.000 0.450 18 R N 0.399 120.865 120.500 -0.057 0.000 2.081 18 R HA -0.151 4.189 4.340 0.000 0.000 0.235 18 R C 2.194 178.477 176.300 -0.027 0.000 1.131 18 R CA 1.722 57.801 56.100 -0.035 0.000 0.960 18 R CB -0.011 30.273 30.300 -0.026 0.000 0.856 18 R HN 0.245 nan 8.270 nan 0.000 0.436 19 E N -0.368 119.808 120.200 -0.041 0.000 2.058 19 E HA -0.186 4.164 4.350 0.000 0.000 0.194 19 E C 1.987 178.606 176.600 0.032 0.000 0.997 19 E CA 1.664 58.065 56.400 0.002 0.000 0.801 19 E CB -0.008 29.693 29.700 0.002 0.000 0.746 19 E HN 0.165 nan 8.360 nan 0.000 0.450 20 V N 1.627 121.526 119.914 -0.025 0.000 2.343 20 V HA -0.295 3.825 4.120 0.000 0.000 0.247 20 V C 2.382 178.491 176.094 0.024 0.000 1.051 20 V CA 1.868 64.184 62.300 0.027 0.000 1.036 20 V CB -0.414 31.390 31.823 -0.032 0.000 0.654 20 V HN 0.358 nan 8.190 nan 0.000 0.451 21 M N -0.626 118.973 119.600 -0.001 0.000 2.086 21 M HA -0.163 4.317 4.480 0.000 0.000 0.261 21 M C 2.096 178.400 176.300 0.008 0.000 1.067 21 M CA 2.035 57.336 55.300 0.001 0.000 1.116 21 M CB -0.133 32.462 32.600 -0.008 0.000 1.348 21 M HN 0.261 nan 8.290 nan 0.000 0.407 22 L N -0.006 121.222 121.223 0.008 0.000 2.093 22 L HA -0.101 4.239 4.340 0.000 0.000 0.208 22 L C 2.793 179.671 176.870 0.013 0.000 1.085 22 L CA 0.996 55.841 54.840 0.008 0.000 0.755 22 L CB -1.072 40.989 42.059 0.003 0.000 0.904 22 L HN 0.398 nan 8.230 nan 0.000 0.435 23 A N 0.341 123.178 122.820 0.028 0.000 1.902 23 A HA -0.146 4.174 4.320 0.000 0.000 0.217 23 A C 2.547 180.146 177.584 0.026 0.000 1.181 23 A CA 1.665 53.721 52.037 0.031 0.000 0.623 23 A CB -0.658 18.382 19.000 0.067 0.000 0.818 23 A HN 0.381 nan 8.150 nan 0.000 0.443 24 A N -0.580 122.259 122.820 0.030 0.000 1.972 24 A HA -0.161 4.159 4.320 0.000 0.000 0.219 24 A C 2.219 179.811 177.584 0.015 0.000 1.169 24 A CA 1.651 53.702 52.037 0.023 0.000 0.635 24 A CB -0.462 18.551 19.000 0.022 0.000 0.810 24 A HN 0.535 nan 8.150 nan 0.000 0.446 25 R N -0.204 120.303 120.500 0.012 0.000 2.115 25 R HA -0.046 4.294 4.340 0.000 0.000 0.230 25 R C 1.389 177.693 176.300 0.007 0.000 1.111 25 R CA 1.456 57.561 56.100 0.008 0.000 0.976 25 R CB -0.116 30.188 30.300 0.006 0.000 0.870 25 R HN 0.445 nan 8.270 nan 0.000 0.445 26 K N -1.014 119.390 120.400 0.007 0.000 2.444 26 K HA 0.103 4.423 4.320 0.000 0.000 0.193 26 K C 0.550 177.155 176.600 0.008 0.000 1.024 26 K CA 0.550 56.841 56.287 0.006 0.000 1.077 26 K CB 0.796 33.298 32.500 0.003 0.000 0.833 26 K HN 0.411 nan 8.250 nan 0.000 0.517 27 G N 1.936 110.742 108.800 0.010 0.000 2.143 27 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 27 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 27 G C -0.269 174.638 174.900 0.011 0.000 0.991 27 G CA 0.119 45.225 45.100 0.010 0.000 0.689 27 G HN 0.371 nan 8.290 nan 0.000 0.522 28 Q N -0.600 119.207 119.800 0.011 0.000 2.215 28 Q HA 0.598 4.938 4.340 0.000 0.000 0.256 28 Q C -0.786 175.222 176.000 0.014 0.000 0.972 28 Q CA -0.686 55.122 55.803 0.008 0.000 0.889 28 Q CB 1.487 30.224 28.738 -0.000 0.000 1.281 28 Q HN 0.114 nan 8.270 nan 0.000 0.456 29 D N 0.807 121.209 120.400 0.004 0.000 2.613 29 D HA 0.194 4.834 4.640 0.000 0.000 0.312 29 D C -1.774 174.505 176.300 -0.035 0.000 1.202 29 D CA -1.696 52.310 54.000 0.010 0.000 0.825 29 D CB 0.810 41.617 40.800 0.012 0.000 1.113 29 D HN 0.285 nan 8.370 nan 0.000 0.502 30 P HA -0.102 nan 4.420 nan 0.000 0.223 30 P C 0.390 177.361 177.300 -0.547 0.000 1.151 30 P CA 0.639 63.559 63.100 -0.300 0.000 0.787 30 P CB 0.121 31.617 31.700 -0.340 0.000 0.788 31 Y N 0.156 120.453 120.300 -0.005 0.000 2.708 31 Y HA 0.245 4.795 4.550 0.000 0.000 0.287 31 Y C 0.666 176.563 175.900 -0.006 0.000 1.145 31 Y CA -0.588 57.508 58.100 -0.006 0.000 1.249 31 Y CB -0.779 37.677 38.460 -0.008 0.000 1.152 31 Y HN -0.094 nan 8.280 nan 0.000 0.532 32 N N 0.985 119.706 118.700 0.036 0.000 2.707 32 N HA -0.261 4.479 4.740 0.000 0.000 0.253 32 N C 0.775 176.312 175.510 0.045 0.000 0.998 32 N CA 0.876 53.942 53.050 0.028 0.000 0.751 32 N CB -1.027 37.467 38.487 0.011 0.000 0.920 32 N HN 0.545 nan 8.380 nan 0.000 0.539 33 I N -0.470 120.134 120.570 0.056 0.000 2.716 33 I HA -0.042 4.128 4.170 0.000 0.000 0.259 33 I C 1.118 177.253 176.117 0.029 0.000 1.172 33 I CA 0.871 62.199 61.300 0.046 0.000 1.478 33 I CB 0.164 38.195 38.000 0.052 0.000 1.104 33 I HN 0.143 nan 8.210 nan 0.000 0.439 34 L N 0.346 121.584 121.223 0.025 0.000 2.334 34 L HA 0.583 4.923 4.340 0.000 0.000 0.270 34 L C 0.126 177.005 176.870 0.014 0.000 1.018 34 L CA -0.864 53.987 54.840 0.018 0.000 0.811 34 L CB 1.423 43.492 42.059 0.016 0.000 1.271 34 L HN -0.084 nan 8.230 nan 0.000 0.443 35 A N 2.709 125.536 122.820 0.012 0.000 2.309 35 A HA 0.572 4.892 4.320 0.000 0.000 0.290 35 A C -2.034 175.557 177.584 0.011 0.000 1.206 35 A CA -1.107 50.936 52.037 0.010 0.000 0.850 35 A CB -0.504 18.500 19.000 0.008 0.000 1.118 35 A HN 0.508 nan 8.150 nan 0.000 0.523 36 P HA 0.234 nan 4.420 nan 0.000 0.271 36 P C -0.661 176.650 177.300 0.018 0.000 1.218 36 P CA -0.256 62.855 63.100 0.018 0.000 0.780 36 P CB 0.708 32.424 31.700 0.026 0.000 0.901 37 K N 1.237 121.646 120.400 0.015 0.000 2.205 37 K HA 0.519 4.839 4.320 0.000 0.000 0.279 37 K C -0.044 176.562 176.600 0.011 0.000 1.027 37 K CA -0.355 55.938 56.287 0.010 0.000 0.932 37 K CB 0.648 33.152 32.500 0.006 0.000 1.032 37 K HN 0.581 nan 8.250 nan 0.000 0.466 38 A N 2.558 125.382 122.820 0.006 0.000 2.371 38 A HA 0.296 4.616 4.320 0.000 0.000 0.257 38 A C 0.370 177.941 177.584 -0.021 0.000 1.089 38 A CA -0.186 51.847 52.037 -0.006 0.000 0.794 38 A CB 0.034 19.029 19.000 -0.009 0.000 1.029 38 A HN 0.890 nan 8.150 nan 0.000 0.488 39 T N -1.150 113.379 114.554 -0.041 0.000 2.891 39 T HA 0.344 4.694 4.350 0.000 0.000 0.294 39 T C 1.393 176.062 174.700 -0.052 0.000 1.065 39 T CA 0.289 62.364 62.100 -0.042 0.000 0.936 39 T CB 0.215 69.054 68.868 -0.048 0.000 1.415 39 T HN 1.196 nan 8.240 nan 0.000 0.572 40 S N -1.160 114.511 115.700 -0.049 0.000 2.515 40 S HA 0.247 4.717 4.470 0.000 0.000 0.231 40 S C 1.937 176.503 174.600 -0.056 0.000 0.987 40 S CA 0.443 58.616 58.200 -0.045 0.000 0.936 40 S CB -1.246 61.931 63.200 -0.038 0.000 0.766 40 S HN 2.081 nan 8.310 nan 0.000 0.528 41 G N 1.721 110.470 108.800 -0.085 0.000 2.168 41 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 41 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 41 G C 0.256 175.151 174.900 -0.007 0.000 0.997 41 G CA 0.671 45.712 45.100 -0.099 0.000 0.708 41 G HN 1.147 nan 8.290 nan 0.000 0.520 42 T N -3.088 111.413 114.554 -0.088 0.000 2.770 42 T HA 0.526 4.876 4.350 0.000 0.000 0.281 42 T C 1.452 175.822 174.700 -0.549 0.000 0.981 42 T CA 0.457 62.432 62.100 -0.208 0.000 0.955 42 T CB 1.521 70.303 68.868 -0.144 0.000 1.060 42 T HN 0.230 nan 8.240 nan 0.000 0.531 43 K N 0.083 120.010 120.400 -0.789 0.000 2.097 43 K HA -0.161 4.159 4.320 0.000 0.000 0.206 43 K C 1.904 178.327 176.600 -0.294 0.000 1.049 43 K CA 1.730 57.591 56.287 -0.710 0.000 0.933 43 K CB -0.151 32.111 32.500 -0.397 0.000 0.717 43 K HN 0.683 nan 8.250 nan 0.000 0.442 44 E N 0.160 120.237 120.200 -0.204 0.000 2.230 44 E HA -0.075 4.275 4.350 0.000 0.000 0.192 44 E C 0.058 176.604 176.600 -0.091 0.000 0.987 44 E CA 0.814 57.146 56.400 -0.113 0.000 0.841 44 E CB 0.246 29.895 29.700 -0.084 0.000 0.783 44 E HN 0.191 nan 8.360 nan 0.000 0.481 45 D N 0.401 120.735 120.400 -0.110 0.000 2.749 45 D HA 0.116 4.756 4.640 0.000 0.000 0.338 45 D C -2.630 173.620 176.300 -0.083 0.000 1.236 45 D CA -2.563 51.391 54.000 -0.077 0.000 0.845 45 D CB 0.455 41.216 40.800 -0.064 0.000 1.080 45 D HN -0.097 nan 8.370 nan 0.000 0.497 46 P HA 0.100 nan 4.420 nan 0.000 0.274 46 P C -0.240 177.028 177.300 -0.053 0.000 1.237 46 P CA -0.444 62.627 63.100 -0.049 0.000 0.793 46 P CB 0.901 32.611 31.700 0.017 0.000 0.977 47 N N 1.594 120.222 118.700 -0.120 0.000 2.452 47 N HA 0.109 4.849 4.740 0.000 0.000 0.266 47 N C -0.353 175.195 175.510 0.063 0.000 1.175 47 N CA -0.189 52.819 53.050 -0.071 0.000 0.945 47 N CB 0.174 38.540 38.487 -0.201 0.000 1.063 47 N HN 0.283 nan 8.380 nan 0.000 0.472 48 L N 3.338 124.598 121.223 0.060 0.000 2.278 48 L HA 0.243 4.583 4.340 0.000 0.000 0.287 48 L C 0.097 177.024 176.870 0.094 0.000 1.072 48 L CA -0.383 54.503 54.840 0.077 0.000 0.819 48 L CB 0.618 42.706 42.059 0.048 0.000 1.176 48 L HN 0.179 nan 8.230 nan 0.000 0.435 49 V N 6.658 126.641 119.914 0.115 0.000 2.311 49 V HA 0.351 4.471 4.120 0.000 0.000 0.275 49 V C -2.029 174.104 176.094 0.065 0.000 1.022 49 V CA -1.665 60.691 62.300 0.093 0.000 0.830 49 V CB 1.390 33.277 31.823 0.107 0.000 1.012 49 V HN 0.607 nan 8.190 nan 0.000 0.452 50 P HA 0.337 nan 4.420 nan 0.000 0.272 50 P C -0.361 176.952 177.300 0.021 0.000 1.223 50 P CA 0.165 63.284 63.100 0.031 0.000 0.784 50 P CB 0.891 32.598 31.700 0.012 0.000 0.923 51 S N 0.722 116.435 115.700 0.022 0.000 2.552 51 S HA 0.408 4.878 4.470 0.000 0.000 0.272 51 S C 0.222 174.804 174.600 -0.031 0.000 1.150 51 S CA -0.701 57.502 58.200 0.004 0.000 0.849 51 S CB 0.438 63.659 63.200 0.034 0.000 1.113 51 S HN 0.399 nan 8.310 nan 0.000 0.458 52 I N 1.038 121.553 120.570 -0.093 0.000 3.956 52 I HA 0.353 4.523 4.170 0.000 0.000 0.333 52 I C 0.586 176.451 176.117 -0.419 0.000 1.302 52 I CA -0.133 61.035 61.300 -0.219 0.000 1.122 52 I CB -0.282 37.621 38.000 -0.161 0.000 1.013 52 I HN 0.575 nan 8.210 nan 0.000 0.405 53 T N -3.068 111.359 114.554 -0.212 0.000 2.645 53 T HA 0.387 4.737 4.350 0.000 0.000 0.273 53 T C 0.376 175.098 174.700 0.038 0.000 0.960 53 T CA -0.698 61.321 62.100 -0.136 0.000 1.051 53 T CB 0.970 69.811 68.868 -0.045 0.000 1.366 53 T HN -0.035 nan 8.240 nan 0.000 0.536 54 N N 1.167 119.919 118.700 0.086 0.000 2.268 54 N HA 0.217 4.957 4.740 0.000 0.000 0.204 54 N C -0.380 175.198 175.510 0.114 0.000 1.124 54 N CA -0.037 53.089 53.050 0.125 0.000 0.838 54 N CB -0.031 38.538 38.487 0.137 0.000 0.994 54 N HN 0.708 nan 8.380 nan 0.000 0.489 55 K N -1.042 119.407 120.400 0.082 0.000 2.578 55 K HA 0.483 4.803 4.320 0.000 0.000 0.269 55 K C -1.277 175.456 176.600 0.221 0.000 0.941 55 K CA -0.946 55.381 56.287 0.068 0.000 0.847 55 K CB 2.425 34.843 32.500 -0.138 0.000 1.397 55 K HN -0.178 nan 8.250 nan 0.000 0.422 56 R N 2.816 123.460 120.500 0.240 0.000 2.584 56 R HA 0.414 4.754 4.340 0.000 0.000 0.276 56 R C -1.157 175.096 176.300 -0.078 0.000 1.046 56 R CA -0.735 55.450 56.100 0.142 0.000 0.906 56 R CB 1.555 31.870 30.300 0.025 0.000 1.215 56 R HN 0.774 nan 8.270 nan 0.000 0.449 57 I N 3.947 124.238 120.570 -0.465 0.000 2.556 57 I HA 0.115 4.285 4.170 0.000 0.000 0.284 57 I C -0.122 175.725 176.117 -0.451 0.000 1.114 57 I CA -0.178 60.692 61.300 -0.717 0.000 1.418 57 I CB 1.323 38.768 38.000 -0.924 0.000 1.394 57 I HN 0.243 nan 8.210 nan 0.000 0.552 58 V N 5.416 124.959 119.914 -0.619 0.000 2.581 58 V HA 0.640 4.760 4.120 0.000 0.000 0.303 58 V C 0.438 176.094 176.094 -0.730 0.000 1.041 58 V CA -0.519 61.337 62.300 -0.741 0.000 0.907 58 V CB 1.840 32.933 31.823 -1.216 0.000 0.994 58 V HN 0.880 nan 8.190 nan 0.000 0.442 59 G N 1.790 110.234 108.800 -0.594 0.000 2.487 59 G HA2 0.482 4.442 3.960 0.000 0.000 0.314 59 G HA3 0.482 4.442 3.960 0.000 0.000 0.314 59 G C -0.913 173.549 174.900 -0.729 0.000 1.267 59 G CA -0.329 44.196 45.100 -0.959 0.000 0.937 59 G HN 0.822 nan 8.290 nan 0.000 0.481 60 C N 4.866 123.807 119.300 -0.598 0.000 2.264 60 C HA 0.590 5.050 4.460 0.000 0.000 0.324 60 C C 0.416 175.269 174.990 -0.228 0.000 1.267 60 C CA -0.897 57.969 59.018 -0.253 0.000 1.618 60 C CB -1.061 26.696 27.740 0.028 0.000 2.278 60 C HN 0.597 nan 8.230 nan 0.000 0.499 61 I N 8.014 128.488 120.570 -0.160 0.000 2.241 61 I HA 0.137 4.307 4.170 0.000 0.000 0.294 61 I C 1.476 177.565 176.117 -0.045 0.000 1.145 61 I CA -0.369 60.858 61.300 -0.121 0.000 1.261 61 I CB 0.125 38.065 38.000 -0.100 0.000 1.475 61 I HN 0.797 nan 8.210 nan 0.000 0.533 62 C N 3.148 122.429 119.300 -0.032 0.000 2.363 62 C HA -0.200 4.260 4.460 0.000 0.000 0.274 62 C C 1.223 176.213 174.990 -0.001 0.000 1.183 62 C CA 1.015 60.034 59.018 0.002 0.000 1.771 62 C CB -1.134 26.605 27.740 -0.001 0.000 2.059 62 C HN 0.633 nan 8.230 nan 0.000 0.455 63 E N -0.473 119.720 120.200 -0.011 0.000 2.288 63 E HA 0.301 4.651 4.350 0.000 0.000 0.268 63 E C -0.657 175.935 176.600 -0.013 0.000 0.885 63 E CA -0.503 55.892 56.400 -0.009 0.000 0.767 63 E CB 1.272 30.968 29.700 -0.007 0.000 1.220 63 E HN 0.355 nan 8.360 nan 0.000 0.427 64 E N 1.772 121.967 120.200 -0.010 0.000 2.452 64 E HA -0.143 4.207 4.350 0.000 0.000 0.261 64 E C -0.573 176.020 176.600 -0.010 0.000 0.987 64 E CA 0.566 56.960 56.400 -0.010 0.000 0.926 64 E CB 0.221 29.917 29.700 -0.007 0.000 0.934 64 E HN 0.482 nan 8.360 nan 0.000 0.452 65 D N 1.340 121.734 120.400 -0.012 0.000 2.876 65 D HA -0.179 4.461 4.640 0.000 0.000 0.196 65 D C -0.638 175.655 176.300 -0.010 0.000 1.014 65 D CA 0.696 54.691 54.000 -0.009 0.000 1.012 65 D CB -1.205 39.592 40.800 -0.005 0.000 1.080 65 D HN 0.463 nan 8.370 nan 0.000 0.438 66 N N 0.214 118.905 118.700 -0.016 0.000 2.458 66 N HA 0.158 4.898 4.740 0.000 0.000 0.258 66 N C 1.319 176.819 175.510 -0.018 0.000 1.219 66 N CA 0.857 53.897 53.050 -0.018 0.000 0.902 66 N CB 0.905 39.375 38.487 -0.028 0.000 1.076 66 N HN 0.194 nan 8.380 nan 0.000 0.455 67 S N -0.789 114.906 115.700 -0.008 0.000 2.503 67 S HA 0.047 4.517 4.470 0.000 0.000 0.217 67 S C 0.588 175.191 174.600 0.004 0.000 0.999 67 S CA 0.052 58.253 58.200 0.001 0.000 0.914 67 S CB -0.002 63.204 63.200 0.009 0.000 0.782 67 S HN 0.432 nan 8.310 nan 0.000 0.520 68 T N 3.187 117.737 114.554 -0.007 0.000 2.749 68 T HA 0.533 4.883 4.350 0.000 0.000 0.295 68 T C -0.424 174.233 174.700 -0.072 0.000 0.936 68 T CA -0.377 61.719 62.100 -0.006 0.000 1.060 68 T CB 1.363 70.231 68.868 -0.001 0.000 0.904 68 T HN 0.080 nan 8.240 nan 0.000 0.500 69 V N 5.172 125.019 119.914 -0.111 0.000 2.427 69 V HA 0.382 4.502 4.120 0.000 0.000 0.286 69 V C 0.061 175.827 176.094 -0.547 0.000 1.034 69 V CA -1.026 61.023 62.300 -0.418 0.000 0.893 69 V CB 1.384 32.822 31.823 -0.643 0.000 0.982 69 V HN 0.713 nan 8.190 nan 0.000 0.452 70 I N 3.956 124.224 120.570 -0.503 0.000 2.312 70 I HA 0.327 4.497 4.170 0.000 0.000 0.291 70 I C -0.516 175.386 176.117 -0.358 0.000 1.031 70 I CA -0.504 60.649 61.300 -0.246 0.000 1.293 70 I CB 0.732 38.715 38.000 -0.029 0.000 1.403 70 I HN 0.668 nan 8.210 nan 0.000 0.484 71 W N 8.328 129.633 121.300 0.009 0.000 2.551 71 W HA 0.646 5.306 4.660 0.000 0.000 0.330 71 W C -0.356 176.167 176.519 0.005 0.000 1.063 71 W CA -0.620 56.642 57.345 -0.138 0.000 1.222 71 W CB 1.309 30.662 29.460 -0.178 0.000 1.349 71 W HN 0.360 nan 8.180 nan 0.000 0.536 72 F N -0.606 119.357 119.950 0.021 0.000 2.703 72 F HA 0.529 5.056 4.527 0.000 0.000 0.308 72 F C -1.400 174.352 175.800 -0.081 0.000 1.126 72 F CA -2.500 55.497 58.000 -0.005 0.000 0.959 72 F CB 0.593 39.610 39.000 0.028 0.000 1.297 72 F HN 0.281 nan 8.300 nan 0.000 0.441 73 W N 3.429 124.820 121.300 0.151 0.000 2.311 73 W HA 0.564 5.224 4.660 0.000 0.000 0.310 73 W C -0.591 175.907 176.519 -0.034 0.000 1.274 73 W CA -0.503 56.803 57.345 -0.064 0.000 1.215 73 W CB 1.441 30.815 29.460 -0.144 0.000 1.227 73 W HN 0.531 nan 8.180 nan 0.000 0.523 74 L N 6.033 127.334 121.223 0.130 0.000 2.265 74 L HA 0.342 4.682 4.340 0.000 0.000 0.289 74 L C -0.149 176.729 176.870 0.013 0.000 1.033 74 L CA -0.440 54.494 54.840 0.156 0.000 0.814 74 L CB -0.126 42.003 42.059 0.117 0.000 1.203 74 L HN 0.372 nan 8.230 nan 0.000 0.423 75 H N 3.257 122.458 119.070 0.217 0.000 2.496 75 H HA 0.254 4.810 4.556 0.000 0.000 0.342 75 H C -0.499 174.904 175.328 0.125 0.000 1.170 75 H CA -0.841 55.295 56.048 0.148 0.000 1.274 75 H CB 1.467 31.290 29.762 0.102 0.000 1.538 75 H HN 0.531 nan 8.280 nan 0.000 0.542 76 K N 0.836 121.372 120.400 0.227 0.000 2.448 76 K HA 0.262 4.582 4.320 0.000 0.000 0.278 76 K C 0.341 177.026 176.600 0.141 0.000 1.009 76 K CA 0.722 57.104 56.287 0.158 0.000 0.995 76 K CB 0.192 32.772 32.500 0.132 0.000 0.917 76 K HN 0.936 nan 8.250 nan 0.000 0.481 77 G N 2.433 111.302 108.800 0.115 0.000 2.236 77 G HA2 -0.156 3.804 3.960 0.000 0.000 0.231 77 G HA3 -0.156 3.804 3.960 0.000 0.000 0.231 77 G C -1.187 173.771 174.900 0.096 0.000 1.334 77 G CA -0.724 44.432 45.100 0.092 0.000 1.137 77 G HN 0.642 nan 8.290 nan 0.000 0.482 78 E N 0.772 121.025 120.200 0.088 0.000 2.398 78 E HA 0.467 4.817 4.350 0.000 0.000 0.263 78 E C 1.001 177.675 176.600 0.123 0.000 1.046 78 E CA 0.200 56.654 56.400 0.090 0.000 0.908 78 E CB 0.938 30.682 29.700 0.073 0.000 0.963 78 E HN 1.009 nan 8.360 nan 0.000 0.431 79 A N 3.788 126.689 122.820 0.135 0.000 2.531 79 A HA -0.018 4.302 4.320 0.000 0.000 0.236 79 A C -0.065 177.627 177.584 0.181 0.000 1.062 79 A CA 0.419 52.565 52.037 0.182 0.000 0.760 79 A CB 0.315 19.439 19.000 0.206 0.000 0.995 79 A HN 0.628 nan 8.150 nan 0.000 0.501 80 Q N 0.268 120.187 119.800 0.199 0.000 2.241 80 Q HA 0.594 4.934 4.340 0.000 0.000 0.262 80 Q C -0.486 175.550 176.000 0.060 0.000 1.014 80 Q CA -0.524 55.351 55.803 0.120 0.000 0.885 80 Q CB 1.844 30.678 28.738 0.160 0.000 1.311 80 Q HN 0.781 nan 8.270 nan 0.000 0.461 81 R N -0.088 120.334 120.500 -0.130 0.000 2.711 81 R HA 0.453 4.793 4.340 0.000 0.000 0.284 81 R C -0.850 175.245 176.300 -0.342 0.000 0.968 81 R CA -0.822 55.139 56.100 -0.231 0.000 0.924 81 R CB 1.475 31.550 30.300 -0.374 0.000 1.162 81 R HN 0.651 nan 8.270 nan 0.000 0.465 82 C N 3.822 123.020 119.300 -0.169 0.000 2.596 82 C HA 0.103 4.563 4.460 0.000 0.000 0.414 82 C C -0.999 173.826 174.990 -0.275 0.000 1.396 82 C CA -1.356 57.504 59.018 -0.263 0.000 1.698 82 C CB -0.013 27.821 27.740 0.158 0.000 2.572 82 C HN 0.670 nan 8.230 nan 0.000 0.604 83 P HA -0.105 nan 4.420 nan 0.000 0.219 83 P C 1.601 178.847 177.300 -0.090 0.000 1.146 83 P CA 1.645 64.633 63.100 -0.187 0.000 0.808 83 P CB 0.140 31.757 31.700 -0.139 0.000 0.779 84 S N -1.298 114.368 115.700 -0.056 0.000 2.398 84 S HA -0.056 4.414 4.470 0.000 0.000 0.220 84 S C 1.856 176.444 174.600 -0.021 0.000 1.046 84 S CA 1.049 59.235 58.200 -0.024 0.000 0.953 84 S CB -0.879 62.317 63.200 -0.006 0.000 0.856 84 S HN 0.339 nan 8.310 nan 0.000 0.506 85 C N -0.002 119.293 119.300 -0.010 0.000 3.070 85 C HA 0.725 5.185 4.460 0.000 0.000 0.280 85 C C 1.922 176.900 174.990 -0.020 0.000 1.264 85 C CA 0.134 59.149 59.018 -0.004 0.000 1.690 85 C CB -0.544 27.206 27.740 0.016 0.000 2.049 85 C HN 0.869 nan 8.230 nan 0.000 0.636 86 G N 1.797 110.564 108.800 -0.054 0.000 2.184 86 G HA2 -0.245 3.715 3.960 0.000 0.000 0.264 86 G HA3 -0.245 3.715 3.960 0.000 0.000 0.264 86 G C 0.247 175.051 174.900 -0.160 0.000 0.975 86 G CA 1.078 46.106 45.100 -0.120 0.000 0.642 86 G HN 1.346 nan 8.290 nan 0.000 0.536 87 T N -0.701 113.830 114.554 -0.037 0.000 2.930 87 T HA 0.453 4.803 4.350 0.000 0.000 0.306 87 T C 0.430 175.060 174.700 -0.116 0.000 1.045 87 T CA 0.191 62.268 62.100 -0.038 0.000 1.134 87 T CB 0.749 69.585 68.868 -0.054 0.000 0.961 87 T HN 0.405 nan 8.240 nan 0.000 0.545 88 H N 1.592 120.564 119.070 -0.162 0.000 2.582 88 H HA 0.513 5.069 4.556 0.000 0.000 0.345 88 H C -0.855 174.292 175.328 -0.301 0.000 1.104 88 H CA -0.027 55.959 56.048 -0.104 0.000 1.390 88 H CB 0.447 30.174 29.762 -0.058 0.000 1.461 88 H HN 0.678 nan 8.280 nan 0.000 0.551 89 Y N 0.338 120.763 120.300 0.208 0.000 2.492 89 Y HA 0.367 4.917 4.550 0.000 0.000 0.346 89 Y C -0.181 175.815 175.900 0.161 0.000 0.997 89 Y CA -0.997 57.207 58.100 0.174 0.000 1.025 89 Y CB 2.046 40.630 38.460 0.207 0.000 1.263 89 Y HN 0.456 nan 8.280 nan 0.000 0.454 90 K N 2.543 123.103 120.400 0.265 0.000 2.507 90 K HA 0.523 4.843 4.320 0.000 0.000 0.251 90 K C -1.890 174.807 176.600 0.162 0.000 0.943 90 K CA -0.836 55.565 56.287 0.190 0.000 0.794 90 K CB 1.690 34.268 32.500 0.130 0.000 1.188 90 K HN 0.639 nan 8.250 nan 0.000 0.428 91 L N 4.642 125.955 121.223 0.151 0.000 2.380 91 L HA 0.287 4.627 4.340 0.000 0.000 0.273 91 L C -0.675 176.257 176.870 0.104 0.000 1.138 91 L CA 0.048 54.962 54.840 0.124 0.000 0.832 91 L CB 1.422 43.556 42.059 0.126 0.000 1.124 91 L HN 0.426 nan 8.230 nan 0.000 0.454 92 V N 4.774 124.742 119.914 0.091 0.000 2.320 92 V HA 0.593 4.713 4.120 0.000 0.000 0.268 92 V C -2.435 173.713 176.094 0.091 0.000 1.021 92 V CA -1.436 60.912 62.300 0.080 0.000 0.813 92 V CB 0.505 32.366 31.823 0.064 0.000 1.054 92 V HN 0.700 nan 8.190 nan 0.000 0.444 93 P HA 0.266 nan 4.420 nan 0.000 0.274 93 P C -0.079 177.363 177.300 0.237 0.000 1.260 93 P CA 0.426 63.644 63.100 0.197 0.000 0.793 93 P CB 0.285 32.179 31.700 0.323 0.000 1.048 94 H N -2.031 117.052 119.070 0.021 0.000 2.774 94 H HA -0.205 4.351 4.556 0.000 0.000 0.321 94 H C 1.097 176.434 175.328 0.016 0.000 1.092 94 H CA 1.455 57.513 56.048 0.017 0.000 1.130 94 H CB -0.985 28.787 29.762 0.017 0.000 1.014 94 H HN 0.520 nan 8.280 nan 0.000 0.783 95 Q N -1.937 117.957 119.800 0.155 0.000 2.758 95 Q HA -0.184 4.156 4.340 0.000 0.000 0.261 95 Q C 1.594 177.633 176.000 0.065 0.000 2.005 95 Q CA 2.110 57.978 55.803 0.109 0.000 0.881 95 Q CB -1.370 27.437 28.738 0.114 0.000 2.039 95 Q HN 1.011 nan 8.270 nan 0.000 0.471 96 L N -2.018 119.234 121.223 0.048 0.000 3.782 96 L HA -0.283 4.057 4.340 0.000 0.000 0.053 96 L C -0.154 176.732 176.870 0.027 0.000 4.256 96 L CA 2.667 57.496 54.840 -0.019 0.000 0.725 96 L CB -1.634 40.367 42.059 -0.098 0.000 3.466 96 L HN 1.111 nan 8.230 nan 0.000 0.901 97 A N 0.480 123.328 122.820 0.047 0.000 2.347 97 A HA 0.452 4.772 4.320 0.000 0.000 0.287 97 A C 0.131 177.815 177.584 0.166 0.000 1.199 97 A CA 0.083 52.166 52.037 0.076 0.000 0.851 97 A CB -0.338 18.704 19.000 0.071 0.000 1.118 97 A HN 0.524 nan 8.150 nan 0.000 0.525 98 H N 0.000 119.085 119.070 0.026 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.062 56.048 0.024 0.000 1.023 98 H CB 0.000 29.775 29.762 0.022 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496