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 3kiy_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.590 176.600 -0.016 0.000 0.988 3 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 3 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 4 V N 0.322 120.229 119.914 -0.013 0.000 3.130 4 V HA 0.530 4.650 4.120 -0.000 0.000 0.310 4 V C -1.092 174.997 176.094 -0.009 0.000 1.158 4 V CA -0.751 61.546 62.300 -0.006 0.000 1.029 4 V CB 1.939 33.759 31.823 -0.005 0.000 1.057 4 V HN 0.764 nan 8.190 nan 0.000 0.436 5 C N 2.903 122.189 119.300 -0.023 0.000 2.303 5 C HA 0.395 4.855 4.460 -0.000 0.000 0.341 5 C C 1.553 176.525 174.990 -0.031 0.000 1.244 5 C CA -0.183 58.813 59.018 -0.036 0.000 1.765 5 C CB -0.459 27.227 27.740 -0.090 0.000 2.379 5 C HN 1.025 nan 8.230 nan 0.000 0.530 6 E N 2.738 122.945 120.200 0.010 0.000 2.333 6 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 6 E C 0.989 177.591 176.600 0.005 0.000 1.007 6 E CA 1.192 57.620 56.400 0.046 0.000 0.845 6 E CB 0.217 30.012 29.700 0.158 0.000 0.766 6 E HN 0.750 nan 8.360 nan 0.000 0.507 7 I N -0.785 119.749 120.570 -0.060 0.000 3.565 7 I HA -0.112 4.058 4.170 -0.000 0.000 0.287 7 I C 2.193 178.222 176.117 -0.147 0.000 1.193 7 I CA 0.726 61.969 61.300 -0.096 0.000 1.402 7 I CB 0.170 38.108 38.000 -0.103 0.000 1.284 7 I HN -0.064 nan 8.210 nan 0.000 0.454 8 S N -0.266 115.250 115.700 -0.306 0.000 2.503 8 S HA 0.297 4.767 4.470 -0.000 0.000 0.215 8 S C 1.774 176.249 174.600 -0.207 0.000 1.003 8 S CA 0.431 58.374 58.200 -0.428 0.000 0.910 8 S CB 0.073 62.640 63.200 -1.056 0.000 0.790 8 S HN 0.531 nan 8.310 nan 0.000 0.514 9 G N 1.551 110.266 108.800 -0.143 0.000 2.148 9 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 9 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 9 G C -0.097 174.763 174.900 -0.067 0.000 0.981 9 G CA 0.165 45.220 45.100 -0.076 0.000 0.670 9 G HN 0.568 nan 8.290 nan 0.000 0.528 10 K N 0.938 121.282 120.400 -0.095 0.000 2.447 10 K HA 0.285 4.605 4.320 -0.000 0.000 0.281 10 K C 1.052 177.642 176.600 -0.016 0.000 1.031 10 K CA 0.302 56.556 56.287 -0.056 0.000 1.019 10 K CB 0.285 32.745 32.500 -0.067 0.000 0.918 10 K HN 0.683 nan 8.250 nan 0.000 0.476 11 R N 3.097 123.600 120.500 0.005 0.000 2.854 11 R HA 0.461 4.801 4.340 -0.000 0.000 0.271 11 R C -2.836 173.497 176.300 0.055 0.000 0.994 11 R CA -2.286 53.832 56.100 0.029 0.000 0.945 11 R CB 0.784 31.097 30.300 0.021 0.000 1.194 11 R HN 0.287 nan 8.270 nan 0.000 0.476 12 P HA -0.006 nan 4.420 nan 0.000 0.258 12 P C -0.024 177.307 177.300 0.052 0.000 1.187 12 P CA 0.289 63.476 63.100 0.145 0.000 0.767 12 P CB 0.272 32.176 31.700 0.339 0.000 0.770 13 I N 0.851 121.423 120.570 0.004 0.000 2.918 13 I HA 0.555 4.725 4.170 -0.000 0.000 0.316 13 I C -0.481 175.604 176.117 -0.054 0.000 1.001 13 I CA -1.386 59.904 61.300 -0.017 0.000 1.142 13 I CB 1.667 39.658 38.000 -0.014 0.000 1.356 13 I HN -0.064 nan 8.210 nan 0.000 0.524 14 V N 3.181 123.069 119.914 -0.042 0.000 2.347 14 V HA 0.729 4.849 4.120 -0.000 0.000 0.280 14 V C 0.420 176.485 176.094 -0.048 0.000 1.021 14 V CA -0.140 62.127 62.300 -0.055 0.000 0.847 14 V CB 0.682 32.484 31.823 -0.036 0.000 0.990 14 V HN 0.963 nan 8.190 nan 0.000 0.444 15 A N 4.909 127.692 122.820 -0.062 0.000 2.387 15 A HA 0.863 5.183 4.320 -0.000 0.000 0.303 15 A C -0.303 177.254 177.584 -0.046 0.000 1.145 15 A CA -0.782 51.227 52.037 -0.047 0.000 0.801 15 A CB 1.334 20.305 19.000 -0.048 0.000 1.342 15 A HN 0.661 nan 8.150 nan 0.000 0.440 16 N N -0.266 118.414 118.700 -0.034 0.000 2.495 16 N HA 0.587 5.327 4.740 -0.000 0.000 0.294 16 N C -0.586 174.907 175.510 -0.029 0.000 1.276 16 N CA -0.195 52.837 53.050 -0.029 0.000 0.973 16 N CB 1.243 39.717 38.487 -0.021 0.000 1.143 16 N HN 0.508 nan 8.380 nan 0.000 0.589 17 S N 0.316 116.002 115.700 -0.023 0.000 2.389 17 S HA 0.458 4.928 4.470 -0.000 0.000 0.201 17 S C -1.054 173.538 174.600 -0.015 0.000 1.422 17 S CA -0.628 57.560 58.200 -0.020 0.000 1.216 17 S CB -0.677 62.510 63.200 -0.021 0.000 1.130 17 S HN 0.343 nan 8.310 nan 0.000 0.465 18 I N 4.173 124.735 120.570 -0.013 0.000 2.325 18 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 18 I C 0.034 176.146 176.117 -0.008 0.000 1.019 18 I CA -0.556 60.738 61.300 -0.010 0.000 1.302 18 I CB 1.127 39.122 38.000 -0.009 0.000 1.401 18 I HN 0.422 nan 8.210 nan 0.000 0.485 19 Q N 7.053 126.849 119.800 -0.007 0.000 2.303 19 Q HA 0.490 4.830 4.340 -0.000 0.000 0.257 19 Q C -0.690 175.307 176.000 -0.004 0.000 0.941 19 Q CA -0.391 55.409 55.803 -0.005 0.000 0.931 19 Q CB 2.096 30.831 28.738 -0.005 0.000 1.215 19 Q HN 0.573 nan 8.270 nan 0.000 0.437 20 R N 1.370 121.868 120.500 -0.004 0.000 2.803 20 R HA 0.681 5.021 4.340 -0.000 0.000 0.276 20 R C -0.453 175.846 176.300 -0.002 0.000 0.978 20 R CA -0.689 55.409 56.100 -0.003 0.000 0.939 20 R CB 2.122 32.420 30.300 -0.003 0.000 1.179 20 R HN 0.363 nan 8.270 nan 0.000 0.472 21 R N 0.181 120.680 120.500 -0.002 0.000 2.673 21 R HA 0.766 5.106 4.340 -0.000 0.000 0.281 21 R C -0.999 175.300 176.300 -0.001 0.000 0.991 21 R CA -0.722 55.377 56.100 -0.002 0.000 0.896 21 R CB 2.498 32.798 30.300 -0.001 0.000 1.201 21 R HN 0.858 nan 8.270 nan 0.000 0.457 22 G N 1.607 110.406 108.800 -0.001 0.000 2.484 22 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.685 22 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.685 22 G C -1.453 173.447 174.900 -0.001 0.000 1.294 22 G CA -1.081 44.019 45.100 -0.001 0.000 0.879 22 G HN 0.451 nan 8.290 nan 0.000 0.646 23 K N 0.692 121.092 120.400 -0.001 0.000 2.322 23 K HA 0.619 4.939 4.320 -0.000 0.000 0.283 23 K C 1.211 177.810 176.600 -0.001 0.000 1.042 23 K CA 0.256 56.543 56.287 -0.001 0.000 0.958 23 K CB 0.789 33.289 32.500 -0.001 0.000 0.984 23 K HN 1.216 nan 8.250 nan 0.000 0.473 24 A N 3.402 126.221 122.820 -0.001 0.000 2.482 24 A HA -0.078 4.242 4.320 -0.000 0.000 0.249 24 A C 1.023 178.606 177.584 -0.001 0.000 1.114 24 A CA 0.439 52.475 52.037 -0.001 0.000 0.797 24 A CB 0.174 19.173 19.000 -0.001 0.000 1.067 24 A HN 0.948 nan 8.150 nan 0.000 0.514 25 K N -0.439 119.960 120.400 -0.001 0.000 2.186 25 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 25 K C 2.131 178.731 176.600 -0.001 0.000 1.052 25 K CA 1.158 57.444 56.287 -0.001 0.000 0.965 25 K CB -0.140 32.359 32.500 -0.001 0.000 0.746 25 K HN 0.696 nan 8.250 nan 0.000 0.457 26 R N 1.227 121.727 120.500 -0.001 0.000 2.177 26 R HA -0.202 4.137 4.340 -0.000 0.000 0.221 26 R C 1.455 177.755 176.300 -0.001 0.000 1.110 26 R CA 2.256 58.356 56.100 -0.001 0.000 0.875 26 R CB -0.495 29.805 30.300 -0.001 0.000 0.810 26 R HN 0.233 nan 8.270 nan 0.000 0.437 27 E N -0.811 119.389 120.200 -0.001 0.000 1.969 27 E HA -0.216 4.134 4.350 -0.000 0.000 0.222 27 E C 1.564 178.164 176.600 -0.000 0.000 0.996 27 E CA 1.522 57.922 56.400 -0.000 0.000 0.886 27 E CB -0.494 29.206 29.700 -0.000 0.000 0.810 27 E HN 0.630 nan 8.360 nan 0.000 0.545 28 G N -0.678 108.122 108.800 -0.000 0.000 2.908 28 G HA2 0.397 4.357 3.960 -0.000 0.000 0.188 28 G HA3 0.397 4.357 3.960 -0.000 0.000 0.188 28 G C 0.255 175.155 174.900 -0.001 0.000 1.903 28 G CA 0.399 45.498 45.100 -0.000 0.000 0.883 28 G HN 0.533 nan 8.290 nan 0.000 0.515 29 G N -3.237 105.563 108.800 -0.001 0.000 2.815 29 G HA2 0.532 4.492 3.960 -0.000 0.000 0.305 29 G HA3 0.532 4.492 3.960 -0.000 0.000 0.305 29 G C 0.743 175.643 174.900 -0.001 0.000 1.277 29 G CA 1.108 46.208 45.100 -0.001 0.000 0.795 29 G HN 1.567 nan 8.290 nan 0.000 0.528 30 V N -2.704 117.209 119.914 -0.001 0.000 1.595 30 V HA -0.064 4.056 4.120 -0.000 0.000 0.028 30 V C 1.969 178.062 176.094 -0.001 0.000 0.707 30 V CA 2.303 64.602 62.300 -0.001 0.000 1.643 30 V CB -2.041 29.782 31.823 -0.001 0.000 1.754 30 V HN 3.025 nan 8.190 nan 0.000 0.760 31 G N -0.155 108.644 108.800 -0.001 0.000 2.660 31 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.215 31 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.215 31 G C -0.622 174.277 174.900 -0.001 0.000 1.345 31 G CA 0.045 45.145 45.100 -0.001 0.000 0.877 31 G HN 1.057 nan 8.290 nan 0.000 0.549 32 K N 0.448 120.847 120.400 -0.001 0.000 2.208 32 K HA 0.658 4.978 4.320 -0.000 0.000 0.247 32 K C -0.451 176.148 176.600 -0.002 0.000 0.953 32 K CA -0.985 55.301 56.287 -0.002 0.000 0.837 32 K CB 1.998 34.497 32.500 -0.002 0.000 1.131 32 K HN 0.452 nan 8.250 nan 0.000 0.431 33 K N 1.298 121.696 120.400 -0.002 0.000 2.318 33 K HA 0.320 4.640 4.320 -0.000 0.000 0.249 33 K C -0.671 175.928 176.600 -0.002 0.000 0.942 33 K CA -0.759 55.527 56.287 -0.002 0.000 0.808 33 K CB 2.119 34.618 32.500 -0.002 0.000 1.189 33 K HN 0.455 nan 8.250 nan 0.000 0.428 34 T N 1.521 116.074 114.554 -0.003 0.000 2.738 34 T HA 0.057 4.407 4.350 -0.000 0.000 0.298 34 T C 1.368 176.067 174.700 -0.003 0.000 0.962 34 T CA -0.024 62.074 62.100 -0.003 0.000 0.972 34 T CB 0.919 69.785 68.868 -0.004 0.000 0.928 34 T HN 0.677 nan 8.240 nan 0.000 0.474 35 T N 2.308 116.860 114.554 -0.003 0.000 2.851 35 T HA 0.243 4.593 4.350 -0.000 0.000 0.262 35 T C 0.875 175.573 174.700 -0.003 0.000 1.043 35 T CA 0.820 62.919 62.100 -0.003 0.000 1.140 35 T CB -0.193 68.673 68.868 -0.002 0.000 0.872 35 T HN 0.706 nan 8.240 nan 0.000 0.446 36 G N 0.165 108.963 108.800 -0.004 0.000 2.759 36 G HA2 0.604 4.563 3.960 -0.000 0.000 0.297 36 G HA3 0.604 4.563 3.960 -0.000 0.000 0.297 36 G C -1.681 173.216 174.900 -0.006 0.000 1.434 36 G CA -0.758 44.340 45.100 -0.005 0.000 0.980 36 G HN 0.396 nan 8.290 nan 0.000 0.531 37 I N 1.525 122.092 120.570 -0.006 0.000 2.406 37 I HA 0.576 4.746 4.170 -0.000 0.000 0.290 37 I C 0.013 176.125 176.117 -0.009 0.000 0.999 37 I CA -0.651 60.644 61.300 -0.008 0.000 1.124 37 I CB 2.078 40.073 38.000 -0.008 0.000 1.289 37 I HN 0.494 nan 8.210 nan 0.000 0.441 38 S N 5.505 121.198 115.700 -0.012 0.000 2.632 38 S HA 0.588 5.058 4.470 -0.000 0.000 0.289 38 S C -0.918 173.671 174.600 -0.018 0.000 1.115 38 S CA -0.697 57.495 58.200 -0.013 0.000 0.889 38 S CB 1.952 65.144 63.200 -0.013 0.000 1.116 38 S HN 0.486 nan 8.310 nan 0.000 0.486 39 K N 1.286 121.674 120.400 -0.019 0.000 2.159 39 K HA 0.682 5.002 4.320 -0.000 0.000 0.266 39 K C -0.803 175.777 176.600 -0.035 0.000 0.975 39 K CA -0.469 55.803 56.287 -0.025 0.000 0.865 39 K CB 0.787 33.276 32.500 -0.019 0.000 1.087 39 K HN 0.657 nan 8.250 nan 0.000 0.446 40 R N 0.887 121.355 120.500 -0.053 0.000 2.710 40 R HA 0.514 4.854 4.340 -0.000 0.000 0.270 40 R C -1.472 174.750 176.300 -0.130 0.000 1.021 40 R CA -1.062 54.989 56.100 -0.081 0.000 0.889 40 R CB 0.588 30.842 30.300 -0.076 0.000 1.243 40 R HN 0.549 nan 8.270 nan 0.000 0.464 41 R N 1.027 121.394 120.500 -0.222 0.000 2.445 41 R HA 0.451 4.791 4.340 -0.000 0.000 0.308 41 R C -0.819 175.137 176.300 -0.572 0.000 0.961 41 R CA -0.982 54.910 56.100 -0.346 0.000 0.862 41 R CB 1.705 31.796 30.300 -0.348 0.000 1.144 41 R HN 0.615 nan 8.270 nan 0.000 0.447 42 Q N 2.647 122.221 119.800 -0.377 0.000 2.274 42 Q HA 0.236 4.576 4.340 -0.000 0.000 0.256 42 Q C -1.062 174.792 176.000 -0.244 0.000 0.927 42 Q CA -0.342 55.284 55.803 -0.295 0.000 0.939 42 Q CB 1.407 30.073 28.738 -0.121 0.000 1.201 42 Q HN 0.550 nan 8.270 nan 0.000 0.426 43 Y N 1.903 122.205 120.300 0.003 0.000 2.361 43 Y HA 0.308 4.858 4.550 -0.000 0.000 0.332 43 Y C -1.779 174.124 175.900 0.005 0.000 1.101 43 Y CA -2.731 55.371 58.100 0.003 0.000 1.137 43 Y CB 0.933 39.395 38.460 0.003 0.000 1.207 43 Y HN 0.470 nan 8.280 nan 0.000 0.463 44 P HA -0.036 nan 4.420 nan 0.000 0.269 44 P C -0.607 176.744 177.300 0.085 0.000 1.252 44 P CA -0.080 63.077 63.100 0.095 0.000 0.780 44 P CB 0.174 31.913 31.700 0.065 0.000 0.829 45 N N 4.918 123.663 118.700 0.075 0.000 2.414 45 N HA 0.104 4.844 4.740 -0.000 0.000 0.268 45 N C -0.547 174.992 175.510 0.049 0.000 1.286 45 N CA -0.193 52.895 53.050 0.062 0.000 0.896 45 N CB 0.080 38.601 38.487 0.056 0.000 1.093 45 N HN 0.286 nan 8.380 nan 0.000 0.480 46 L N 0.519 121.763 121.223 0.036 0.000 2.482 46 L HA 0.521 4.861 4.340 -0.000 0.000 0.263 46 L C -1.458 175.425 176.870 0.023 0.000 0.957 46 L CA -1.025 53.833 54.840 0.030 0.000 0.836 46 L CB 1.827 43.900 42.059 0.022 0.000 1.324 46 L HN 0.467 nan 8.230 nan 0.000 0.406 47 Q N 1.355 121.173 119.800 0.030 0.000 2.418 47 Q HA 0.587 4.927 4.340 -0.000 0.000 0.276 47 Q C -1.112 174.908 176.000 0.034 0.000 1.081 47 Q CA -0.989 54.831 55.803 0.029 0.000 0.864 47 Q CB 1.916 30.675 28.738 0.034 0.000 1.384 47 Q HN 0.525 nan 8.270 nan 0.000 0.467 48 K N 0.294 120.712 120.400 0.030 0.000 2.205 48 K HA 0.496 4.815 4.320 -0.000 0.000 0.279 48 K C -0.760 175.867 176.600 0.045 0.000 1.027 48 K CA -0.327 55.979 56.287 0.033 0.000 0.932 48 K CB 1.084 33.594 32.500 0.015 0.000 1.032 48 K HN 0.221 nan 8.250 nan 0.000 0.466 49 V N 3.739 123.691 119.914 0.063 0.000 2.407 49 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 49 V C -0.026 176.106 176.094 0.062 0.000 1.018 49 V CA -0.900 61.436 62.300 0.060 0.000 0.842 49 V CB 1.393 33.242 31.823 0.043 0.000 0.996 49 V HN 0.626 nan 8.190 nan 0.000 0.426 50 R N 2.257 122.785 120.500 0.046 0.000 2.596 50 R HA 0.895 5.235 4.340 -0.000 0.000 0.267 50 R C -1.074 175.259 176.300 0.054 0.000 1.026 50 R CA -0.597 55.523 56.100 0.033 0.000 1.087 50 R CB 2.165 32.482 30.300 0.029 0.000 1.132 50 R HN 0.485 nan 8.270 nan 0.000 0.531 51 V N 1.020 120.963 119.914 0.049 0.000 3.236 51 V HA 0.225 4.345 4.120 -0.000 0.000 0.287 51 V C -0.383 175.748 176.094 0.060 0.000 1.491 51 V CA -0.688 61.660 62.300 0.080 0.000 1.037 51 V CB 2.230 34.105 31.823 0.087 0.000 1.160 51 V HN 0.712 nan 8.190 nan 0.000 0.453 52 R N 1.671 122.216 120.500 0.074 0.000 2.100 52 R HA 0.238 4.578 4.340 -0.000 0.000 0.220 52 R C 0.654 176.982 176.300 0.046 0.000 1.091 52 R CA 1.153 57.284 56.100 0.050 0.000 0.986 52 R CB -0.481 29.849 30.300 0.051 0.000 0.888 52 R HN 0.798 nan 8.270 nan 0.000 0.444 53 V N 2.366 122.319 119.914 0.065 0.000 4.952 53 V HA -0.275 3.845 4.120 -0.000 0.000 0.297 53 V C 0.930 177.047 176.094 0.039 0.000 1.173 53 V CA 1.080 63.417 62.300 0.062 0.000 1.236 53 V CB -1.897 29.977 31.823 0.086 0.000 1.123 53 V HN 0.752 nan 8.190 nan 0.000 0.416 54 A N 3.692 126.532 122.820 0.034 0.000 5.920 54 A HA 0.020 4.340 4.320 -0.000 0.000 0.242 54 A C 1.487 179.081 177.584 0.017 0.000 2.290 54 A CA 0.975 53.026 52.037 0.023 0.000 0.705 54 A CB -1.761 17.250 19.000 0.019 0.000 0.960 54 A HN 2.138 nan 8.150 nan 0.000 0.345 55 G N -1.752 107.055 108.800 0.010 0.000 2.404 55 G HA2 0.261 4.221 3.960 -0.000 0.000 0.213 55 G HA3 0.261 4.221 3.960 -0.000 0.000 0.213 55 G C 0.765 175.667 174.900 0.003 0.000 1.189 55 G CA 1.662 46.767 45.100 0.007 0.000 0.796 55 G HN 0.950 nan 8.290 nan 0.000 0.532 56 Q N -0.098 119.701 119.800 -0.002 0.000 2.527 56 Q HA 0.266 4.606 4.340 -0.000 0.000 0.189 56 Q C 1.185 177.179 176.000 -0.010 0.000 1.116 56 Q CA -0.056 55.741 55.803 -0.010 0.000 1.169 56 Q CB 0.596 29.322 28.738 -0.020 0.000 1.211 56 Q HN 0.558 nan 8.270 nan 0.000 0.649 57 E N -0.145 120.042 120.200 -0.022 0.000 2.062 57 E HA 0.177 4.527 4.350 -0.000 0.000 0.196 57 E C 0.084 176.652 176.600 -0.053 0.000 0.949 57 E CA 0.502 56.888 56.400 -0.024 0.000 0.889 57 E CB 0.339 30.025 29.700 -0.023 0.000 0.928 57 E HN 0.554 nan 8.360 nan 0.000 0.476 58 I N -0.125 120.391 120.570 -0.091 0.000 8.970 58 I HA -0.222 3.948 4.170 -0.000 0.000 0.126 58 I C -0.918 175.068 176.117 -0.218 0.000 1.865 58 I CA 0.505 61.698 61.300 -0.178 0.000 2.038 58 I CB -0.943 36.918 38.000 -0.231 0.000 3.930 58 I HN 0.397 nan 8.210 nan 0.000 0.169 59 T N 3.541 117.897 114.554 -0.329 0.000 2.883 59 T HA 0.855 5.205 4.350 -0.000 0.000 0.301 59 T C -0.891 173.518 174.700 -0.485 0.000 1.158 59 T CA -0.651 61.282 62.100 -0.277 0.000 1.007 59 T CB 1.643 70.437 68.868 -0.122 0.000 1.186 59 T HN 0.764 nan 8.240 nan 0.000 0.499 60 F N 0.280 120.199 119.950 -0.053 0.000 2.598 60 F HA 0.719 5.246 4.527 -0.000 0.000 0.327 60 F C 0.694 176.469 175.800 -0.043 0.000 1.057 60 F CA -1.157 56.812 58.000 -0.052 0.000 0.957 60 F CB 2.233 41.192 39.000 -0.070 0.000 1.278 60 F HN 0.486 nan 8.300 nan 0.000 0.484 61 R N 1.708 122.314 120.500 0.176 0.000 2.352 61 R HA 0.661 5.001 4.340 -0.000 0.000 0.304 61 R C -1.865 174.482 176.300 0.078 0.000 1.104 61 R CA -0.383 55.767 56.100 0.083 0.000 0.991 61 R CB 1.497 31.821 30.300 0.039 0.000 1.140 61 R HN 0.541 nan 8.270 nan 0.000 0.540 62 V N 2.594 122.545 119.914 0.062 0.000 2.876 62 V HA 0.687 4.807 4.120 -0.000 0.000 0.312 62 V C -0.462 175.653 176.094 0.034 0.000 1.085 62 V CA -0.699 61.622 62.300 0.034 0.000 0.945 62 V CB 2.029 33.862 31.823 0.018 0.000 1.017 62 V HN 0.869 nan 8.190 nan 0.000 0.428 63 A N 4.168 127.003 122.820 0.025 0.000 2.531 63 A HA 0.530 4.849 4.320 -0.000 0.000 0.236 63 A C 1.533 179.166 177.584 0.081 0.000 1.062 63 A CA 0.654 52.719 52.037 0.048 0.000 0.760 63 A CB 0.378 19.402 19.000 0.040 0.000 0.995 63 A HN 1.928 nan 8.150 nan 0.000 0.501 64 A N 1.926 124.790 122.820 0.073 0.000 1.933 64 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 64 A C 2.373 180.006 177.584 0.083 0.000 1.175 64 A CA 2.222 54.301 52.037 0.070 0.000 0.628 64 A CB -1.185 17.848 19.000 0.055 0.000 0.814 64 A HN 1.737 nan 8.150 nan 0.000 0.444 65 S N -0.676 115.091 115.700 0.113 0.000 2.420 65 S HA -0.246 4.224 4.470 -0.000 0.000 0.237 65 S C 1.291 175.920 174.600 0.048 0.000 1.023 65 S CA 1.857 60.123 58.200 0.110 0.000 0.991 65 S CB -0.591 62.728 63.200 0.198 0.000 0.792 65 S HN 0.728 nan 8.310 nan 0.000 0.488 66 H N -0.636 118.430 119.070 -0.006 0.000 2.674 66 H HA 0.500 5.056 4.556 -0.000 0.000 0.274 66 H C 1.323 176.630 175.328 -0.036 0.000 1.121 66 H CA -0.532 55.502 56.048 -0.023 0.000 1.132 66 H CB -0.082 29.658 29.762 -0.037 0.000 1.606 66 H HN 0.267 nan 8.280 nan 0.000 0.558 67 I N 2.035 122.647 120.570 0.070 0.000 2.248 67 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 67 I C -0.406 175.731 176.117 0.034 0.000 1.107 67 I CA 1.140 62.462 61.300 0.037 0.000 1.373 67 I CB -0.326 37.715 38.000 0.068 0.000 1.055 67 I HN 0.278 nan 8.210 nan 0.000 0.418 68 P HA -0.208 nan 4.420 nan 0.000 0.216 68 P C 1.383 178.713 177.300 0.050 0.000 1.153 68 P CA 1.419 64.597 63.100 0.129 0.000 0.844 68 P CB -0.131 31.607 31.700 0.064 0.000 0.787 69 K N 0.315 120.704 120.400 -0.019 0.000 2.520 69 K HA -0.088 4.232 4.320 -0.000 0.000 0.198 69 K C 1.659 178.193 176.600 -0.110 0.000 1.045 69 K CA 0.901 57.161 56.287 -0.044 0.000 0.934 69 K CB -1.034 31.454 32.500 -0.019 0.000 0.766 69 K HN 0.011 nan 8.250 nan 0.000 0.483 70 V N -0.823 118.982 119.914 -0.183 0.000 2.341 70 V HA -0.150 3.970 4.120 -0.000 0.000 0.240 70 V C 1.564 177.490 176.094 -0.281 0.000 1.035 70 V CA 1.310 63.378 62.300 -0.386 0.000 1.033 70 V CB -0.732 30.769 31.823 -0.537 0.000 0.678 70 V HN 0.208 nan 8.190 nan 0.000 0.464 71 Y N 0.999 121.256 120.300 -0.073 0.000 2.181 71 Y HA -0.326 4.224 4.550 -0.000 0.000 0.284 71 Y C 2.726 178.606 175.900 -0.033 0.000 1.179 71 Y CA 2.117 60.198 58.100 -0.031 0.000 1.179 71 Y CB -0.162 38.288 38.460 -0.017 0.000 0.973 71 Y HN 0.337 nan 8.280 nan 0.000 0.519 72 E N 0.500 120.755 120.200 0.091 0.000 2.097 72 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 72 E C 2.008 178.617 176.600 0.015 0.000 1.000 72 E CA 1.467 57.891 56.400 0.041 0.000 0.804 72 E CB -0.267 29.436 29.700 0.006 0.000 0.740 72 E HN 0.488 nan 8.360 nan 0.000 0.454 73 L N 0.401 121.605 121.223 -0.031 0.000 2.056 73 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 73 L C 2.636 179.516 176.870 0.015 0.000 1.078 73 L CA 0.812 55.633 54.840 -0.032 0.000 0.749 73 L CB -0.575 41.422 42.059 -0.103 0.000 0.901 73 L HN 0.149 nan 8.230 nan 0.000 0.433 74 V N 0.122 120.056 119.914 0.033 0.000 2.317 74 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 74 V C 2.473 178.611 176.094 0.073 0.000 1.065 74 V CA 2.094 64.442 62.300 0.081 0.000 1.049 74 V CB -0.512 31.399 31.823 0.147 0.000 0.651 74 V HN 0.415 nan 8.190 nan 0.000 0.450 75 E N 0.896 121.137 120.200 0.068 0.000 2.004 75 E HA -0.174 4.175 4.350 -0.000 0.000 0.192 75 E C 2.338 178.959 176.600 0.035 0.000 0.987 75 E CA 1.257 57.687 56.400 0.050 0.000 0.822 75 E CB -0.411 29.316 29.700 0.045 0.000 0.779 75 E HN 0.627 nan 8.360 nan 0.000 0.458 76 R N 0.527 121.043 120.500 0.027 0.000 2.417 76 R HA -0.033 4.307 4.340 -0.000 0.000 0.220 76 R C 1.668 177.982 176.300 0.023 0.000 1.128 76 R CA 1.038 57.151 56.100 0.020 0.000 1.048 76 R CB -0.477 29.831 30.300 0.013 0.000 0.835 76 R HN 0.133 nan 8.270 nan 0.000 0.483 77 A N 1.664 124.503 122.820 0.031 0.000 2.167 77 A HA -0.011 4.309 4.320 -0.000 0.000 0.214 77 A C 1.657 179.259 177.584 0.031 0.000 1.151 77 A CA 0.513 52.571 52.037 0.035 0.000 0.735 77 A CB -0.081 18.949 19.000 0.050 0.000 0.802 77 A HN 0.294 nan 8.150 nan 0.000 0.467 78 K N -0.350 120.067 120.400 0.029 0.000 2.442 78 K HA -0.037 4.283 4.320 -0.000 0.000 0.198 78 K C 1.697 178.309 176.600 0.019 0.000 1.042 78 K CA 0.720 57.022 56.287 0.025 0.000 0.958 78 K CB -0.126 32.389 32.500 0.024 0.000 0.766 78 K HN 0.451 nan 8.250 nan 0.000 0.474 79 G N 0.533 109.344 108.800 0.018 0.000 2.683 79 G HA2 0.049 4.009 3.960 -0.000 0.000 0.213 79 G HA3 0.049 4.009 3.960 -0.000 0.000 0.213 79 G C 0.501 175.409 174.900 0.015 0.000 1.142 79 G CA -0.025 45.084 45.100 0.015 0.000 0.793 79 G HN 0.013 nan 8.290 nan 0.000 0.534 80 L N -0.503 120.730 121.223 0.017 0.000 2.416 80 L HA 0.453 4.793 4.340 -0.000 0.000 0.262 80 L C 0.299 177.178 176.870 0.015 0.000 1.093 80 L CA -0.817 54.033 54.840 0.016 0.000 0.801 80 L CB 1.416 43.487 42.059 0.019 0.000 1.191 80 L HN -0.133 nan 8.230 nan 0.000 0.459 81 K N 2.452 122.860 120.400 0.013 0.000 2.356 81 K HA 0.345 4.665 4.320 -0.000 0.000 0.243 81 K C -1.474 175.133 176.600 0.011 0.000 1.072 81 K CA -0.549 55.745 56.287 0.012 0.000 1.014 81 K CB 0.359 32.864 32.500 0.009 0.000 1.523 81 K HN 0.336 nan 8.250 nan 0.000 0.455 82 L N 4.046 125.277 121.223 0.013 0.000 2.262 82 L HA 0.396 4.736 4.340 -0.000 0.000 0.288 82 L C 0.391 177.267 176.870 0.009 0.000 1.035 82 L CA -0.003 54.844 54.840 0.012 0.000 0.820 82 L CB 0.645 42.714 42.059 0.016 0.000 1.204 82 L HN 0.729 nan 8.230 nan 0.000 0.424 83 E N 2.048 122.251 120.200 0.006 0.000 4.072 83 E HA 0.383 4.733 4.350 -0.000 0.000 0.247 83 E C 0.094 176.694 176.600 0.001 0.000 1.033 83 E CA -0.703 55.699 56.400 0.004 0.000 1.019 83 E CB 0.103 29.805 29.700 0.003 0.000 2.662 83 E HN 0.642 nan 8.360 nan 0.000 0.514 84 G N 2.984 111.784 108.800 -0.000 0.000 2.761 84 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.344 84 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.344 84 G C 0.029 174.926 174.900 -0.005 0.000 0.127 84 G CA 0.361 45.460 45.100 -0.002 0.000 1.225 84 G HN 0.218 nan 8.290 nan 0.000 0.515 85 L N 2.000 123.219 121.223 -0.006 0.000 2.841 85 L HA 0.091 4.431 4.340 -0.000 0.000 0.282 85 L C 1.058 177.920 176.870 -0.013 0.000 1.130 85 L CA 1.227 56.061 54.840 -0.009 0.000 0.996 85 L CB -0.179 41.874 42.059 -0.009 0.000 1.364 85 L HN 0.880 nan 8.230 nan 0.000 0.466 86 S N 1.400 117.090 115.700 -0.016 0.000 2.552 86 S HA 0.180 4.650 4.470 -0.000 0.000 0.183 86 S C -1.575 173.007 174.600 -0.030 0.000 0.841 86 S CA -0.715 57.473 58.200 -0.020 0.000 1.048 86 S CB 0.491 63.682 63.200 -0.015 0.000 1.714 86 S HN 0.412 nan 8.310 nan 0.000 0.488 87 P HA -0.276 nan 4.420 nan 0.000 0.218 87 P C 1.547 178.801 177.300 -0.077 0.000 1.154 87 P CA 1.432 64.496 63.100 -0.060 0.000 0.872 87 P CB 0.082 31.743 31.700 -0.066 0.000 0.790 88 K N 0.795 121.156 120.400 -0.065 0.000 2.103 88 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 88 K C 1.791 178.361 176.600 -0.050 0.000 1.048 88 K CA 1.695 57.943 56.287 -0.065 0.000 0.930 88 K CB -0.255 32.217 32.500 -0.047 0.000 0.716 88 K HN 0.191 nan 8.250 nan 0.000 0.444 89 E N 0.003 120.182 120.200 -0.035 0.000 2.318 89 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 89 E C 1.936 178.529 176.600 -0.012 0.000 0.998 89 E CA 0.113 56.501 56.400 -0.019 0.000 0.859 89 E CB 0.166 29.858 29.700 -0.013 0.000 0.812 89 E HN 0.193 nan 8.360 nan 0.000 0.492 90 I N 1.565 122.123 120.570 -0.021 0.000 2.163 90 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 90 I C 2.376 178.499 176.117 0.010 0.000 1.081 90 I CA 1.385 62.683 61.300 -0.004 0.000 1.353 90 I CB -1.006 36.985 38.000 -0.014 0.000 1.054 90 I HN 0.085 nan 8.210 nan 0.000 0.407 91 K N 1.616 121.990 120.400 -0.043 0.000 2.001 91 K HA -0.283 4.037 4.320 -0.000 0.000 0.214 91 K C 2.238 178.866 176.600 0.046 0.000 1.050 91 K CA 2.214 58.480 56.287 -0.036 0.000 0.934 91 K CB -0.214 32.159 32.500 -0.211 0.000 0.718 91 K HN 0.095 nan 8.250 nan 0.000 0.443 92 K N 0.334 120.738 120.400 0.007 0.000 2.107 92 K HA -0.249 4.071 4.320 -0.000 0.000 0.211 92 K C 2.031 178.652 176.600 0.036 0.000 1.049 92 K CA 2.018 58.316 56.287 0.019 0.000 0.927 92 K CB -0.048 32.453 32.500 0.002 0.000 0.714 92 K HN 0.177 nan 8.250 nan 0.000 0.452 93 E N 0.627 120.848 120.200 0.035 0.000 2.051 93 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 93 E C 0.235 176.869 176.600 0.057 0.000 0.991 93 E CA 0.550 56.974 56.400 0.039 0.000 0.799 93 E CB -0.277 29.442 29.700 0.032 0.000 0.748 93 E HN 0.186 nan 8.360 nan 0.000 0.449 94 L N 2.157 123.436 121.223 0.093 0.000 2.745 94 L HA -0.087 4.253 4.340 -0.000 0.000 0.273 94 L C 0.633 177.546 176.870 0.072 0.000 1.156 94 L CA 0.434 55.335 54.840 0.101 0.000 0.982 94 L CB -1.029 41.145 42.059 0.192 0.000 1.295 94 L HN 0.106 nan 8.230 nan 0.000 0.483 95 L N 0.000 121.246 121.223 0.038 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 54.854 54.840 0.024 0.000 0.813 95 L CB 0.000 42.064 42.059 0.008 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502