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 2c7d_1_U DATA FIRST_RESID 3 DATA SEQUENCE IRPLHDRVIV KRKEVETKSA GGIVLTGSAA AKSTRGEVLA VGNGRILENG DATA SEQUENCE EVKPLDVKVG DIVIFNDGYG VKSEKIDNEE VLIMSESDIL AIV 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.114 176.117 -0.005 0.000 1.063 3 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 3 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 4 R N 3.278 123.774 120.500 -0.006 0.000 2.585 4 R HA 0.766 5.106 4.340 0.000 0.000 0.288 4 R C -3.027 173.270 176.300 -0.005 0.000 1.194 4 R CA -1.081 55.018 56.100 -0.002 0.000 1.006 4 R CB 1.494 31.796 30.300 0.003 0.000 1.229 4 R HN 0.767 nan 8.270 nan 0.000 0.412 5 P HA 0.140 nan 4.420 nan 0.000 0.277 5 P C -0.486 176.810 177.300 -0.007 0.000 1.240 5 P CA -0.587 62.502 63.100 -0.019 0.000 0.798 5 P CB 0.885 32.568 31.700 -0.028 0.000 0.979 6 L N 4.059 125.262 121.223 -0.034 0.000 2.796 6 L HA 0.157 4.497 4.340 0.000 0.000 0.235 6 L C -0.140 176.666 176.870 -0.108 0.000 1.344 6 L CA 0.339 55.163 54.840 -0.027 0.000 1.245 6 L CB -2.650 39.378 42.059 -0.052 0.000 1.556 6 L HN 0.852 nan 8.230 nan 0.000 0.423 7 H N -0.534 118.531 119.070 -0.009 0.000 4.358 7 H HA -0.191 4.365 4.556 0.000 0.000 0.268 7 H C 0.666 175.989 175.328 -0.007 0.000 0.606 7 H CA 0.514 56.558 56.048 -0.007 0.000 0.739 7 H CB -1.096 28.664 29.762 -0.005 0.000 1.122 7 H HN 0.624 nan 8.280 nan 0.000 0.308 8 D N 0.228 120.699 120.400 0.117 0.000 3.324 8 D HA -0.318 4.322 4.640 0.000 0.000 0.183 8 D C 0.184 176.482 176.300 -0.004 0.000 1.646 8 D CA 2.295 56.323 54.000 0.046 0.000 2.139 8 D CB -0.326 40.494 40.800 0.034 0.000 1.346 8 D HN 0.892 nan 8.370 nan 0.000 0.405 9 R N 1.000 121.475 120.500 -0.042 0.000 2.643 9 R HA 0.426 4.766 4.340 0.000 0.000 0.270 9 R C 0.203 176.484 176.300 -0.031 0.000 1.061 9 R CA -0.073 55.996 56.100 -0.051 0.000 1.107 9 R CB 0.758 31.012 30.300 -0.076 0.000 0.999 9 R HN 0.066 nan 8.270 nan 0.000 0.460 10 V N 3.250 123.140 119.914 -0.041 0.000 2.823 10 V HA 0.515 4.635 4.120 0.000 0.000 0.312 10 V C 0.184 176.246 176.094 -0.053 0.000 1.072 10 V CA -0.946 61.334 62.300 -0.033 0.000 0.937 10 V CB 2.256 34.065 31.823 -0.022 0.000 1.013 10 V HN 0.630 nan 8.190 nan 0.000 0.430 11 I N 4.067 124.614 120.570 -0.039 0.000 2.436 11 I HA 0.723 4.893 4.170 0.000 0.000 0.289 11 I C -0.594 175.505 176.117 -0.030 0.000 1.010 11 I CA -0.824 60.448 61.300 -0.045 0.000 1.098 11 I CB 1.922 39.902 38.000 -0.034 0.000 1.266 11 I HN 0.539 nan 8.210 nan 0.000 0.434 12 V N 3.342 123.233 119.914 -0.039 0.000 3.130 12 V HA 0.647 4.767 4.120 0.000 0.000 0.310 12 V C -1.067 175.029 176.094 0.003 0.000 1.158 12 V CA -0.973 61.325 62.300 -0.002 0.000 1.029 12 V CB 2.232 34.074 31.823 0.030 0.000 1.057 12 V HN 0.806 nan 8.190 nan 0.000 0.436 13 K N 1.864 122.283 120.400 0.032 0.000 2.185 13 K HA 0.631 4.951 4.320 0.000 0.000 0.269 13 K C -0.312 176.334 176.600 0.078 0.000 0.987 13 K CA -0.729 55.580 56.287 0.037 0.000 0.865 13 K CB 2.220 34.736 32.500 0.026 0.000 1.090 13 K HN 0.782 nan 8.250 nan 0.000 0.450 14 R N 2.187 122.739 120.500 0.086 0.000 2.543 14 R HA 0.065 4.405 4.340 0.000 0.000 0.277 14 R C -0.231 176.121 176.300 0.086 0.000 1.074 14 R CA -0.209 55.973 56.100 0.138 0.000 1.076 14 R CB 0.694 31.071 30.300 0.129 0.000 0.993 14 R HN 0.541 nan 8.270 nan 0.000 0.459 15 K N 3.584 124.029 120.400 0.076 0.000 2.326 15 K HA -0.005 4.315 4.320 0.000 0.000 0.275 15 K C -0.146 176.471 176.600 0.028 0.000 1.018 15 K CA -0.125 56.182 56.287 0.034 0.000 0.962 15 K CB 0.721 33.225 32.500 0.007 0.000 0.953 15 K HN 0.638 nan 8.250 nan 0.000 0.475 16 E N 1.829 122.040 120.200 0.019 0.000 2.652 16 E HA -0.062 4.288 4.350 0.000 0.000 0.255 16 E C -0.081 176.527 176.600 0.013 0.000 0.952 16 E CA 0.033 56.443 56.400 0.016 0.000 0.947 16 E CB -0.037 29.669 29.700 0.010 0.000 0.912 16 E HN 0.091 nan 8.360 nan 0.000 0.489 17 V N 3.863 123.787 119.914 0.016 0.000 2.694 17 V HA -0.132 3.988 4.120 0.000 0.000 0.306 17 V C 0.995 177.094 176.094 0.009 0.000 1.054 17 V CA 0.567 62.877 62.300 0.016 0.000 1.161 17 V CB -0.585 31.249 31.823 0.018 0.000 0.916 17 V HN 0.836 nan 8.190 nan 0.000 0.490 18 E N 1.944 122.148 120.200 0.006 0.000 2.149 18 E HA -0.199 4.151 4.350 0.000 0.000 0.191 18 E C 0.251 176.850 176.600 -0.002 0.000 1.384 18 E CA 0.467 56.867 56.400 0.001 0.000 0.698 18 E CB -1.169 28.534 29.700 0.004 0.000 1.086 18 E HN 0.897 nan 8.360 nan 0.000 0.338 19 T N 1.306 115.857 114.554 -0.005 0.000 2.642 19 T HA -0.050 4.300 4.350 0.000 0.000 0.258 19 T C 1.110 175.808 174.700 -0.004 0.000 1.022 19 T CA 0.290 62.388 62.100 -0.004 0.000 1.266 19 T CB 0.328 69.192 68.868 -0.008 0.000 0.987 19 T HN 0.185 nan 8.240 nan 0.000 0.518 20 K N 1.722 122.121 120.400 -0.002 0.000 2.504 20 K HA -0.031 4.289 4.320 0.000 0.000 0.195 20 K C 2.247 178.846 176.600 -0.002 0.000 1.036 20 K CA 0.452 56.738 56.287 -0.001 0.000 0.984 20 K CB 0.091 32.592 32.500 0.000 0.000 0.788 20 K HN 0.657 nan 8.250 nan 0.000 0.488 21 S N -0.488 115.210 115.700 -0.003 0.000 2.527 21 S HA 0.080 4.550 4.470 0.000 0.000 0.222 21 S C 1.878 176.475 174.600 -0.005 0.000 0.985 21 S CA 0.357 58.555 58.200 -0.003 0.000 0.921 21 S CB 0.125 63.323 63.200 -0.003 0.000 0.772 21 S HN 0.210 nan 8.310 nan 0.000 0.529 22 A N 1.354 124.170 122.820 -0.006 0.000 2.255 22 A HA 0.419 4.740 4.320 0.000 0.000 0.206 22 A C 1.912 179.491 177.584 -0.007 0.000 1.193 22 A CA 0.678 52.710 52.037 -0.008 0.000 0.794 22 A CB -1.047 17.946 19.000 -0.011 0.000 0.794 22 A HN 0.590 nan 8.150 nan 0.000 0.481 23 G N -1.745 107.052 108.800 -0.005 0.000 2.777 23 G HA2 0.413 4.373 3.960 0.000 0.000 0.211 23 G HA3 0.413 4.373 3.960 0.000 0.000 0.211 23 G C 0.941 175.838 174.900 -0.004 0.000 1.149 23 G CA 0.667 45.764 45.100 -0.004 0.000 0.785 23 G HN 1.475 nan 8.290 nan 0.000 0.536 24 G N -0.095 108.702 108.800 -0.004 0.000 2.390 24 G HA2 -0.201 3.759 3.960 0.000 0.000 0.202 24 G HA3 -0.201 3.759 3.960 0.000 0.000 0.202 24 G C 0.856 175.754 174.900 -0.003 0.000 1.210 24 G CA -0.082 45.016 45.100 -0.004 0.000 1.271 24 G HN 0.178 nan 8.290 nan 0.000 0.543 25 I N 1.429 121.998 120.570 -0.003 0.000 2.500 25 I HA 0.060 4.230 4.170 0.000 0.000 0.252 25 I C 1.448 177.564 176.117 -0.002 0.000 1.142 25 I CA 0.461 61.760 61.300 -0.002 0.000 1.451 25 I CB -0.194 37.805 38.000 -0.002 0.000 1.093 25 I HN 0.168 nan 8.210 nan 0.000 0.430 26 V N 3.040 122.953 119.914 -0.002 0.000 2.673 26 V HA -0.087 4.033 4.120 0.000 0.000 0.303 26 V C 0.312 176.405 176.094 -0.002 0.000 1.046 26 V CA 0.047 62.346 62.300 -0.002 0.000 1.126 26 V CB 1.085 32.907 31.823 -0.002 0.000 0.934 26 V HN 0.184 nan 8.190 nan 0.000 0.487 27 L N 4.898 126.120 121.223 -0.001 0.000 2.315 27 L HA 0.281 4.621 4.340 0.000 0.000 0.283 27 L C 0.631 177.501 176.870 -0.001 0.000 1.089 27 L CA 0.119 54.959 54.840 -0.001 0.000 0.833 27 L CB 1.191 43.249 42.059 -0.001 0.000 1.170 27 L HN 0.790 nan 8.230 nan 0.000 0.442 28 T N 3.621 118.174 114.554 -0.002 0.000 2.729 28 T HA 0.287 4.637 4.350 0.000 0.000 0.296 28 T C 1.135 175.835 174.700 -0.000 0.000 0.928 28 T CA 0.134 62.233 62.100 -0.001 0.000 1.045 28 T CB 1.087 69.954 68.868 -0.003 0.000 0.902 28 T HN 0.842 nan 8.240 nan 0.000 0.500 29 G N 3.260 112.061 108.800 0.000 0.000 2.395 29 G HA2 0.307 4.267 3.960 0.000 0.000 0.214 29 G HA3 0.307 4.267 3.960 0.000 0.000 0.214 29 G C 0.295 175.197 174.900 0.002 0.000 1.177 29 G CA 0.134 45.235 45.100 0.001 0.000 0.794 29 G HN 0.799 nan 8.290 nan 0.000 0.532 30 S N -3.874 111.828 115.700 0.002 0.000 2.735 30 S HA 0.476 4.946 4.470 0.000 0.000 0.279 30 S C -0.187 174.415 174.600 0.004 0.000 0.989 30 S CA 0.085 58.287 58.200 0.004 0.000 0.883 30 S CB 0.573 63.776 63.200 0.005 0.000 1.117 30 S HN 0.944 nan 8.310 nan 0.000 0.458 31 A N 0.592 123.415 122.820 0.005 0.000 2.606 31 A HA 0.787 5.107 4.320 0.000 0.000 0.230 31 A C 0.786 178.375 177.584 0.009 0.000 1.279 31 A CA 0.987 53.028 52.037 0.006 0.000 1.010 31 A CB -0.008 18.995 19.000 0.004 0.000 1.271 31 A HN 2.425 nan 8.150 nan 0.000 0.584 32 A N -1.725 121.101 122.820 0.011 0.000 3.300 32 A HA 0.195 4.515 4.320 0.000 0.000 0.234 32 A C 1.050 178.645 177.584 0.019 0.000 1.310 32 A CA 1.191 53.237 52.037 0.014 0.000 1.123 32 A CB -2.183 16.825 19.000 0.014 0.000 1.143 32 A HN 2.173 nan 8.150 nan 0.000 0.853 33 A N -1.046 121.785 122.820 0.018 0.000 3.033 33 A HA 0.841 5.161 4.320 0.000 0.000 0.223 33 A C 1.105 178.705 177.584 0.027 0.000 1.797 33 A CA 1.053 53.104 52.037 0.024 0.000 0.856 33 A CB 0.296 19.307 19.000 0.018 0.000 1.798 33 A HN 0.627 nan 8.150 nan 0.000 0.629 34 K N -2.356 118.064 120.400 0.034 0.000 2.641 34 K HA 0.408 4.728 4.320 0.000 0.000 0.222 34 K C -0.610 176.011 176.600 0.035 0.000 1.474 34 K CA 0.904 57.214 56.287 0.039 0.000 0.873 34 K CB 0.948 33.479 32.500 0.053 0.000 1.817 34 K HN 0.822 nan 8.250 nan 0.000 0.419 35 S N -0.601 115.125 115.700 0.045 0.000 2.574 35 S HA 0.105 4.575 4.470 0.000 0.000 0.331 35 S C -0.149 174.435 174.600 -0.026 0.000 0.901 35 S CA 0.104 58.311 58.200 0.011 0.000 0.834 35 S CB 0.061 63.279 63.200 0.029 0.000 1.102 35 S HN 0.348 nan 8.310 nan 0.000 0.473 36 T N 1.576 116.019 114.554 -0.185 0.000 3.113 36 T HA 0.296 4.646 4.350 0.000 0.000 0.256 36 T C 0.645 174.692 174.700 -1.089 0.000 1.131 36 T CA 0.371 62.175 62.100 -0.494 0.000 1.074 36 T CB -0.136 68.551 68.868 -0.301 0.000 0.944 36 T HN 0.399 nan 8.240 nan 0.000 0.516 37 R N 0.701 120.827 120.500 -0.622 0.000 2.532 37 R HA 0.776 5.116 4.340 0.000 0.000 0.295 37 R C 0.175 176.397 176.300 -0.130 0.000 0.968 37 R CA -0.125 55.704 56.100 -0.450 0.000 0.916 37 R CB 1.837 32.021 30.300 -0.192 0.000 1.124 37 R HN 0.366 nan 8.270 nan 0.000 0.463 38 G N 0.361 109.215 108.800 0.090 0.000 2.696 38 G HA2 0.392 4.352 3.960 0.000 0.000 0.295 38 G HA3 0.392 4.352 3.960 0.000 0.000 0.295 38 G C -1.521 173.475 174.900 0.161 0.000 1.398 38 G CA -0.520 44.744 45.100 0.272 0.000 0.920 38 G HN 0.466 nan 8.290 nan 0.000 0.492 39 E N 0.818 121.082 120.200 0.106 0.000 2.151 39 E HA 0.471 4.821 4.350 0.000 0.000 0.275 39 E C -0.348 176.288 176.600 0.059 0.000 0.936 39 E CA -0.576 55.864 56.400 0.067 0.000 0.777 39 E CB 1.707 31.433 29.700 0.043 0.000 1.108 39 E HN 0.209 nan 8.360 nan 0.000 0.401 40 V N 6.601 126.546 119.914 0.051 0.000 2.572 40 V HA -0.002 4.118 4.120 0.000 0.000 0.291 40 V C 1.175 177.283 176.094 0.023 0.000 1.039 40 V CA 0.361 62.684 62.300 0.038 0.000 1.055 40 V CB 0.924 32.769 31.823 0.036 0.000 0.969 40 V HN 0.823 nan 8.190 nan 0.000 0.482 41 L N 3.659 124.891 121.223 0.014 0.000 2.362 41 L HA 0.554 4.894 4.340 0.000 0.000 0.204 41 L C 0.830 177.703 176.870 0.005 0.000 1.060 41 L CA 0.834 55.679 54.840 0.008 0.000 0.827 41 L CB 0.172 42.233 42.059 0.003 0.000 1.027 41 L HN 0.756 nan 8.230 nan 0.000 0.474 42 A N -0.577 122.244 122.820 0.002 0.000 2.604 42 A HA 0.689 5.009 4.320 0.000 0.000 0.295 42 A C -1.450 176.135 177.584 0.001 0.000 1.067 42 A CA -0.390 51.648 52.037 0.002 0.000 0.683 42 A CB 1.693 20.692 19.000 -0.002 0.000 1.281 42 A HN -0.197 nan 8.150 nan 0.000 0.407 43 V N 0.482 120.399 119.914 0.006 0.000 2.914 43 V HA 0.759 4.879 4.120 0.000 0.000 0.314 43 V C 1.047 177.150 176.094 0.015 0.000 1.084 43 V CA -0.111 62.194 62.300 0.010 0.000 0.963 43 V CB 1.990 33.821 31.823 0.014 0.000 1.025 43 V HN 1.496 nan 8.190 nan 0.000 0.432 44 G N 0.752 109.565 108.800 0.022 0.000 2.651 44 G HA2 0.132 4.092 3.960 0.000 0.000 0.260 44 G HA3 0.132 4.092 3.960 0.000 0.000 0.260 44 G C 0.185 175.116 174.900 0.051 0.000 1.216 44 G CA -0.481 44.644 45.100 0.041 0.000 0.913 44 G HN 0.701 nan 8.290 nan 0.000 0.535 45 N N 1.073 119.818 118.700 0.074 0.000 3.115 45 N HA 0.233 4.973 4.740 0.000 0.000 0.305 45 N C 1.313 176.845 175.510 0.036 0.000 1.305 45 N CA 0.845 53.925 53.050 0.050 0.000 1.154 45 N CB -0.161 38.355 38.487 0.049 0.000 1.454 45 N HN 1.008 nan 8.380 nan 0.000 0.551 46 G N 0.769 109.592 108.800 0.038 0.000 2.552 46 G HA2 -0.319 3.641 3.960 0.000 0.000 0.265 46 G HA3 -0.319 3.641 3.960 0.000 0.000 0.265 46 G C -0.294 174.645 174.900 0.064 0.000 1.234 46 G CA -0.434 44.684 45.100 0.030 0.000 0.944 46 G HN 0.526 nan 8.290 nan 0.000 0.568 47 R N 0.099 120.622 120.500 0.038 0.000 2.371 47 R HA 0.530 4.870 4.340 0.000 0.000 0.312 47 R C 0.157 176.423 176.300 -0.056 0.000 0.980 47 R CA -0.734 55.416 56.100 0.083 0.000 0.867 47 R CB 0.205 30.550 30.300 0.076 0.000 1.163 47 R HN 0.457 nan 8.270 nan 0.000 0.492 48 I N 6.759 127.120 120.570 -0.348 0.000 2.571 48 I HA 0.169 4.339 4.170 0.000 0.000 0.282 48 I C -0.533 175.453 176.117 -0.219 0.000 1.085 48 I CA 0.170 61.183 61.300 -0.478 0.000 1.677 48 I CB -0.229 37.271 38.000 -0.834 0.000 1.460 48 I HN 0.354 nan 8.210 nan 0.000 0.693 49 L N 1.319 122.507 121.223 -0.059 0.000 2.424 49 L HA 0.389 4.730 4.340 0.000 0.000 0.258 49 L C 0.622 177.492 176.870 0.000 0.000 0.995 49 L CA -0.583 54.262 54.840 0.009 0.000 0.821 49 L CB 2.115 44.214 42.059 0.067 0.000 1.383 49 L HN 0.230 nan 8.230 nan 0.000 0.410 50 E N 1.204 121.406 120.200 0.005 0.000 3.547 50 E HA -0.282 4.068 4.350 0.000 0.000 0.309 50 E C 0.703 177.299 176.600 -0.006 0.000 0.855 50 E CA 0.921 57.322 56.400 0.002 0.000 1.122 50 E CB -0.616 29.087 29.700 0.005 0.000 1.569 50 E HN 0.939 nan 8.360 nan 0.000 0.429 51 N N -2.105 116.587 118.700 -0.013 0.000 2.804 51 N HA -0.229 4.511 4.740 0.000 0.000 0.220 51 N C 0.527 176.023 175.510 -0.024 0.000 0.878 51 N CA 1.772 54.810 53.050 -0.019 0.000 1.387 51 N CB -1.219 37.261 38.487 -0.011 0.000 0.940 51 N HN 0.382 nan 8.380 nan 0.000 0.592 52 G N 0.596 109.385 108.800 -0.019 0.000 3.008 52 G HA2 0.373 4.333 3.960 0.000 0.000 0.272 52 G HA3 0.373 4.333 3.960 0.000 0.000 0.272 52 G C -0.137 174.749 174.900 -0.023 0.000 0.764 52 G CA 0.766 45.856 45.100 -0.017 0.000 2.029 52 G HN 0.553 nan 8.290 nan 0.000 0.587 53 E N -0.967 119.215 120.200 -0.030 0.000 8.281 53 E HA -0.238 4.112 4.350 0.000 0.000 0.174 53 E C 0.363 176.935 176.600 -0.048 0.000 1.453 53 E CA 0.581 56.960 56.400 -0.034 0.000 2.520 53 E CB -0.818 28.868 29.700 -0.023 0.000 1.431 53 E HN 0.312 nan 8.360 nan 0.000 0.461 54 V N 1.947 121.833 119.914 -0.046 0.000 2.485 54 V HA 0.141 4.261 4.120 0.000 0.000 0.287 54 V C 0.608 176.687 176.094 -0.026 0.000 1.022 54 V CA 0.684 62.958 62.300 -0.045 0.000 1.067 54 V CB -0.048 31.753 31.823 -0.037 0.000 0.967 54 V HN 0.456 nan 8.190 nan 0.000 0.479 55 K N 7.403 127.791 120.400 -0.021 0.000 2.207 55 K HA 0.648 4.968 4.320 0.000 0.000 0.255 55 K C -2.929 173.672 176.600 0.001 0.000 0.941 55 K CA -1.988 54.295 56.287 -0.007 0.000 0.825 55 K CB 2.276 34.774 32.500 -0.003 0.000 1.119 55 K HN 0.312 nan 8.250 nan 0.000 0.430 56 P HA 0.199 nan 4.420 nan 0.000 0.274 56 P C -0.525 176.785 177.300 0.017 0.000 1.256 56 P CA -0.483 62.624 63.100 0.011 0.000 0.795 56 P CB 0.705 32.410 31.700 0.009 0.000 1.038 57 L N 0.737 121.973 121.223 0.021 0.000 2.325 57 L HA 0.284 4.624 4.340 0.000 0.000 0.278 57 L C 1.175 178.058 176.870 0.021 0.000 1.023 57 L CA -0.386 54.468 54.840 0.023 0.000 0.811 57 L CB 0.909 42.984 42.059 0.027 0.000 1.249 57 L HN 0.266 nan 8.230 nan 0.000 0.431 58 D N 0.888 121.301 120.400 0.021 0.000 2.352 58 D HA 0.041 4.681 4.640 0.000 0.000 0.232 58 D C 0.043 176.355 176.300 0.021 0.000 1.055 58 D CA 0.186 54.197 54.000 0.019 0.000 0.891 58 D CB 0.250 41.062 40.800 0.019 0.000 0.897 58 D HN 0.259 nan 8.370 nan 0.000 0.529 59 V N -1.952 117.976 119.914 0.023 0.000 2.975 59 V HA 0.719 4.839 4.120 0.000 0.000 0.318 59 V C -0.326 175.781 176.094 0.021 0.000 1.077 59 V CA -0.881 61.434 62.300 0.026 0.000 1.000 59 V CB 2.131 33.974 31.823 0.032 0.000 1.066 59 V HN 0.052 nan 8.190 nan 0.000 0.452 60 K N 0.720 121.133 120.400 0.021 0.000 2.615 60 K HA 0.517 4.837 4.320 0.000 0.000 0.291 60 K C -1.401 175.210 176.600 0.018 0.000 1.017 60 K CA -0.733 55.565 56.287 0.017 0.000 0.882 60 K CB 1.641 34.150 32.500 0.014 0.000 1.522 60 K HN 0.564 nan 8.250 nan 0.000 0.412 61 V N 1.206 121.129 119.914 0.015 0.000 2.599 61 V HA 0.263 4.383 4.120 0.000 0.000 0.300 61 V C 1.533 177.636 176.094 0.015 0.000 1.034 61 V CA 1.688 63.996 62.300 0.014 0.000 1.115 61 V CB -0.118 31.711 31.823 0.011 0.000 0.934 61 V HN 1.127 nan 8.190 nan 0.000 0.485 62 G N 3.641 112.451 108.800 0.017 0.000 2.199 62 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 62 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 62 G C -0.082 174.829 174.900 0.018 0.000 0.982 62 G CA 0.113 45.222 45.100 0.016 0.000 0.632 62 G HN 0.708 nan 8.290 nan 0.000 0.529 63 D N 0.095 120.508 120.400 0.022 0.000 2.357 63 D HA 0.551 5.191 4.640 0.000 0.000 0.242 63 D C 0.828 177.147 176.300 0.032 0.000 1.153 63 D CA 0.246 54.261 54.000 0.024 0.000 0.918 63 D CB 0.791 41.606 40.800 0.026 0.000 1.181 63 D HN 0.304 nan 8.370 nan 0.000 0.435 64 I N 1.634 122.220 120.570 0.027 0.000 2.382 64 I HA 0.218 4.388 4.170 0.000 0.000 0.285 64 I C -0.250 175.883 176.117 0.027 0.000 1.007 64 I CA -0.936 60.382 61.300 0.029 0.000 1.142 64 I CB 1.194 39.200 38.000 0.010 0.000 1.289 64 I HN 0.077 nan 8.210 nan 0.000 0.453 65 V N 4.770 124.720 119.914 0.060 0.000 2.732 65 V HA 0.653 4.773 4.120 0.000 0.000 0.310 65 V C -0.306 175.775 176.094 -0.022 0.000 1.053 65 V CA -0.695 61.650 62.300 0.075 0.000 0.957 65 V CB 2.214 34.139 31.823 0.169 0.000 1.018 65 V HN 0.506 nan 8.190 nan 0.000 0.452 66 I N 3.799 124.327 120.570 -0.070 0.000 2.433 66 I HA 0.706 4.876 4.170 0.000 0.000 0.292 66 I C -0.811 175.231 176.117 -0.125 0.000 1.001 66 I CA -0.312 60.825 61.300 -0.271 0.000 1.119 66 I CB 1.680 39.583 38.000 -0.162 0.000 1.289 66 I HN 0.830 nan 8.210 nan 0.000 0.438 67 F N 2.324 122.276 119.950 0.004 0.000 2.626 67 F HA 0.442 4.969 4.527 -0.000 0.000 0.311 67 F C -0.436 175.369 175.800 0.007 0.000 1.088 67 F CA -1.572 56.431 58.000 0.005 0.000 0.949 67 F CB 0.961 39.962 39.000 0.002 0.000 1.322 67 F HN 0.310 nan 8.300 nan 0.000 0.461 68 N N 1.808 120.665 118.700 0.261 0.000 2.421 68 N HA 0.037 4.777 4.740 0.000 0.000 0.260 68 N C -0.696 174.932 175.510 0.197 0.000 1.173 68 N CA -0.115 53.032 53.050 0.162 0.000 0.960 68 N CB -0.105 38.450 38.487 0.112 0.000 1.273 68 N HN 0.665 nan 8.380 nan 0.000 0.497 69 D N 2.768 123.277 120.400 0.181 0.000 2.400 69 D HA 0.372 5.012 4.640 0.000 0.000 0.238 69 D C 1.008 177.376 176.300 0.114 0.000 1.157 69 D CA 1.498 55.596 54.000 0.164 0.000 0.889 69 D CB 0.975 41.850 40.800 0.124 0.000 1.199 69 D HN 0.784 nan 8.370 nan 0.000 0.436 70 G N 1.816 110.678 108.800 0.103 0.000 2.545 70 G HA2 -0.287 3.673 3.960 0.000 0.000 0.211 70 G HA3 -0.287 3.673 3.960 0.000 0.000 0.211 70 G C 0.336 175.305 174.900 0.115 0.000 1.167 70 G CA 0.053 45.221 45.100 0.112 0.000 1.151 70 G HN 0.487 nan 8.290 nan 0.000 0.581 71 Y N 3.338 123.649 120.300 0.019 0.000 2.632 71 Y HA 0.350 4.900 4.550 0.000 0.000 0.301 71 Y C 2.140 178.041 175.900 0.002 0.000 1.172 71 Y CA 1.677 59.782 58.100 0.008 0.000 1.328 71 Y CB -0.438 38.026 38.460 0.007 0.000 1.016 71 Y HN 0.771 nan 8.280 nan 0.000 0.529 72 G N -0.714 108.121 108.800 0.060 0.000 2.679 72 G HA2 0.169 4.130 3.960 0.000 0.000 0.202 72 G HA3 0.169 4.130 3.960 0.000 0.000 0.202 72 G C -0.176 174.673 174.900 -0.085 0.000 1.566 72 G CA 0.070 45.172 45.100 0.004 0.000 1.074 72 G HN -0.017 nan 8.290 nan 0.000 0.564 73 V N 0.942 120.789 119.914 -0.112 0.000 4.391 73 V HA -0.163 3.957 4.120 0.000 0.000 0.414 73 V C 0.197 176.186 176.094 -0.175 0.000 1.205 73 V CA 0.850 63.030 62.300 -0.199 0.000 1.719 73 V CB -1.111 30.522 31.823 -0.316 0.000 1.774 73 V HN 0.653 nan 8.190 nan 0.000 0.466 74 K N 3.104 123.404 120.400 -0.167 0.000 2.267 74 K HA 0.817 5.137 4.320 0.000 0.000 0.236 74 K C 0.230 176.756 176.600 -0.123 0.000 1.030 74 K CA -0.577 55.626 56.287 -0.139 0.000 0.930 74 K CB 1.574 34.000 32.500 -0.123 0.000 1.182 74 K HN 0.658 nan 8.250 nan 0.000 0.474 75 S N -0.391 115.252 115.700 -0.095 0.000 2.715 75 S HA 0.588 5.058 4.470 0.000 0.000 0.307 75 S C -1.321 173.241 174.600 -0.063 0.000 1.119 75 S CA -0.466 57.690 58.200 -0.075 0.000 0.937 75 S CB 1.127 64.293 63.200 -0.057 0.000 1.150 75 S HN 0.445 nan 8.310 nan 0.000 0.521 76 E N 0.554 120.724 120.200 -0.050 0.000 2.396 76 E HA 0.282 4.632 4.350 0.000 0.000 0.280 76 E C -2.006 174.575 176.600 -0.031 0.000 1.065 76 E CA -0.557 55.818 56.400 -0.040 0.000 0.831 76 E CB 1.739 31.413 29.700 -0.043 0.000 1.272 76 E HN 0.371 nan 8.360 nan 0.000 0.443 77 K N 2.212 122.597 120.400 -0.025 0.000 2.423 77 K HA 0.428 4.748 4.320 0.000 0.000 0.234 77 K C -1.114 175.477 176.600 -0.016 0.000 1.051 77 K CA -0.335 55.940 56.287 -0.019 0.000 1.021 77 K CB -0.292 32.197 32.500 -0.018 0.000 1.474 77 K HN 0.253 nan 8.250 nan 0.000 0.474 78 I N 2.725 123.286 120.570 -0.014 0.000 2.354 78 I HA 0.212 4.382 4.170 0.000 0.000 0.292 78 I C 0.456 176.568 176.117 -0.008 0.000 0.989 78 I CA -0.193 61.100 61.300 -0.012 0.000 1.188 78 I CB 1.511 39.504 38.000 -0.013 0.000 1.342 78 I HN 0.751 nan 8.210 nan 0.000 0.457 79 D N 4.399 124.795 120.400 -0.007 0.000 3.070 79 D HA -0.307 4.333 4.640 0.000 0.000 0.220 79 D C 0.905 177.202 176.300 -0.005 0.000 1.176 79 D CA 1.403 55.400 54.000 -0.005 0.000 0.924 79 D CB -0.345 40.452 40.800 -0.004 0.000 1.124 79 D HN 0.752 nan 8.370 nan 0.000 0.411 80 N N -1.427 117.269 118.700 -0.006 0.000 2.994 80 N HA -0.179 4.561 4.740 0.000 0.000 0.221 80 N C -0.714 174.793 175.510 -0.006 0.000 0.900 80 N CA 1.524 54.570 53.050 -0.006 0.000 1.008 80 N CB -0.741 37.743 38.487 -0.005 0.000 1.053 80 N HN 0.540 nan 8.380 nan 0.000 0.580 81 E N 0.959 121.156 120.200 -0.005 0.000 2.314 81 E HA 0.284 4.634 4.350 0.000 0.000 0.262 81 E C 0.010 176.605 176.600 -0.008 0.000 1.093 81 E CA -0.275 56.122 56.400 -0.005 0.000 0.908 81 E CB 0.477 30.175 29.700 -0.002 0.000 1.091 81 E HN 0.044 nan 8.360 nan 0.000 0.425 82 E N 0.982 121.177 120.200 -0.008 0.000 2.223 82 E HA 0.180 4.530 4.350 0.000 0.000 0.282 82 E C -0.650 175.942 176.600 -0.014 0.000 1.046 82 E CA -0.316 56.076 56.400 -0.013 0.000 0.857 82 E CB 0.791 30.485 29.700 -0.011 0.000 1.055 82 E HN 0.306 nan 8.360 nan 0.000 0.409 83 V N 0.994 120.894 119.914 -0.024 0.000 2.459 83 V HA 0.427 4.547 4.120 0.000 0.000 0.295 83 V C -0.134 175.929 176.094 -0.052 0.000 1.029 83 V CA -1.194 61.088 62.300 -0.030 0.000 0.874 83 V CB 1.260 33.067 31.823 -0.026 0.000 0.985 83 V HN 0.333 nan 8.190 nan 0.000 0.438 84 L N 5.696 126.877 121.223 -0.070 0.000 2.380 84 L HA 0.535 4.875 4.340 0.000 0.000 0.273 84 L C 0.059 176.844 176.870 -0.141 0.000 1.138 84 L CA 0.369 55.131 54.840 -0.129 0.000 0.832 84 L CB 0.746 42.688 42.059 -0.196 0.000 1.124 84 L HN 0.596 nan 8.230 nan 0.000 0.454 85 I N 5.427 125.906 120.570 -0.152 0.000 2.466 85 I HA 0.500 4.670 4.170 0.000 0.000 0.289 85 I C -0.287 175.734 176.117 -0.159 0.000 1.026 85 I CA -0.514 60.706 61.300 -0.133 0.000 1.078 85 I CB 1.610 39.552 38.000 -0.096 0.000 1.249 85 I HN 0.562 nan 8.210 nan 0.000 0.429 86 M N 3.469 122.976 119.600 -0.154 0.000 2.664 86 M HA 0.574 5.054 4.480 0.000 0.000 0.279 86 M C -0.582 175.663 176.300 -0.092 0.000 1.275 86 M CA -0.605 54.606 55.300 -0.148 0.000 0.829 86 M CB 1.804 34.269 32.600 -0.227 0.000 1.727 86 M HN 0.499 nan 8.290 nan 0.000 0.459 87 S N -0.555 115.105 115.700 -0.066 0.000 2.645 87 S HA 0.248 4.718 4.470 0.000 0.000 0.266 87 S C 0.700 175.290 174.600 -0.016 0.000 1.258 87 S CA 0.035 58.213 58.200 -0.037 0.000 0.990 87 S CB 1.570 64.755 63.200 -0.025 0.000 0.967 87 S HN 0.880 nan 8.310 nan 0.000 0.556 88 E N 0.621 120.822 120.200 0.002 0.000 2.204 88 E HA -0.110 4.240 4.350 0.000 0.000 0.195 88 E C 1.445 178.061 176.600 0.027 0.000 0.990 88 E CA 1.028 57.440 56.400 0.019 0.000 0.821 88 E CB -0.251 29.464 29.700 0.024 0.000 0.750 88 E HN 0.715 nan 8.360 nan 0.000 0.477 89 S N 0.790 116.503 115.700 0.021 0.000 2.515 89 S HA -0.097 4.373 4.470 0.000 0.000 0.231 89 S C 0.764 175.385 174.600 0.035 0.000 0.987 89 S CA 0.943 59.159 58.200 0.027 0.000 0.936 89 S CB -0.082 63.131 63.200 0.022 0.000 0.766 89 S HN 0.326 nan 8.310 nan 0.000 0.528 90 D N 0.908 121.328 120.400 0.033 0.000 2.277 90 D HA 0.123 4.763 4.640 0.000 0.000 0.208 90 D C 0.201 176.569 176.300 0.115 0.000 0.962 90 D CA 0.499 54.532 54.000 0.056 0.000 0.865 90 D CB 0.084 40.887 40.800 0.005 0.000 0.939 90 D HN 0.370 nan 8.370 nan 0.000 0.510 91 I N 1.394 122.026 120.570 0.103 0.000 2.371 91 I HA 0.091 4.261 4.170 0.000 0.000 0.290 91 I C 0.949 177.122 176.117 0.092 0.000 1.028 91 I CA -0.269 61.113 61.300 0.137 0.000 1.345 91 I CB 1.609 39.677 38.000 0.113 0.000 1.407 91 I HN -0.072 nan 8.210 nan 0.000 0.501 92 L N 5.704 126.978 121.223 0.085 0.000 2.253 92 L HA 0.384 4.724 4.340 0.000 0.000 0.205 92 L C 0.832 177.719 176.870 0.028 0.000 1.078 92 L CA 0.356 55.222 54.840 0.044 0.000 0.805 92 L CB -0.048 42.026 42.059 0.025 0.000 0.963 92 L HN 0.778 nan 8.230 nan 0.000 0.459 93 A N -1.005 121.830 122.820 0.026 0.000 2.586 93 A HA 0.584 4.904 4.320 0.000 0.000 0.291 93 A C -0.522 177.073 177.584 0.018 0.000 1.062 93 A CA -0.699 51.346 52.037 0.014 0.000 0.666 93 A CB 0.822 19.820 19.000 -0.004 0.000 1.281 93 A HN -0.008 nan 8.150 nan 0.000 0.421 94 I N -0.392 120.187 120.570 0.016 0.000 6.424 94 I HA 0.886 5.056 4.170 0.000 0.000 0.182 94 I C 0.702 176.818 176.117 -0.001 0.000 0.947 94 I CA 0.009 61.316 61.300 0.012 0.000 1.981 94 I CB 0.006 38.017 38.000 0.018 0.000 1.368 94 I HN 1.162 nan 8.210 nan 0.000 0.516 95 V N 0.000 119.914 119.914 -0.000 0.000 2.409 95 V HA 0.000 4.120 4.120 0.000 0.000 0.244 95 V CA 0.000 nan 62.300 nan 0.000 1.235 95 V CB 0.000 nan 31.823 nan 0.000 1.184 95 V HN 0.000 nan 8.190 nan 0.000 0.556