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 1hr0_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 0.000 176.601 176.600 0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 I N -0.268 120.303 120.570 0.001 0.000 2.700 4 I HA 0.309 4.479 4.170 -0.000 0.000 0.272 4 I C -0.236 175.882 176.117 0.002 0.000 1.293 4 I CA -0.782 60.518 61.300 0.001 0.000 0.989 4 I CB 1.306 39.306 38.000 0.000 0.000 1.301 4 I HN 0.383 nan 8.210 nan 0.000 0.525 5 R N 6.151 126.652 120.500 0.002 0.000 2.561 5 R HA 0.213 4.553 4.340 -0.000 0.000 0.347 5 R C -0.328 175.974 176.300 0.003 0.000 0.916 5 R CA 0.228 56.330 56.100 0.003 0.000 1.063 5 R CB 0.226 30.528 30.300 0.004 0.000 0.916 5 R HN 0.810 nan 8.270 nan 0.000 0.410 6 I N 1.840 122.412 120.570 0.004 0.000 2.359 6 I HA 0.347 4.517 4.170 -0.000 0.000 0.284 6 I C -0.531 175.589 176.117 0.006 0.000 1.018 6 I CA -0.650 60.651 61.300 0.003 0.000 1.173 6 I CB 1.519 39.520 38.000 0.002 0.000 1.326 6 I HN 0.348 nan 8.210 nan 0.000 0.462 7 K N 7.530 127.933 120.400 0.006 0.000 2.354 7 K HA 0.493 4.813 4.320 -0.000 0.000 0.257 7 K C -1.059 175.546 176.600 0.008 0.000 1.062 7 K CA -0.574 55.719 56.287 0.010 0.000 0.971 7 K CB 0.976 33.482 32.500 0.011 0.000 1.305 7 K HN 0.748 nan 8.250 nan 0.000 0.449 8 L N 5.669 126.899 121.223 0.011 0.000 2.290 8 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 8 L C 0.163 177.045 176.870 0.020 0.000 1.078 8 L CA -0.379 54.465 54.840 0.006 0.000 0.815 8 L CB 0.722 42.783 42.059 0.004 0.000 1.162 8 L HN 0.545 nan 8.230 nan 0.000 0.435 9 R N 2.829 123.333 120.500 0.007 0.000 2.476 9 R HA 0.803 5.143 4.340 -0.000 0.000 0.305 9 R C -0.582 175.708 176.300 -0.016 0.000 0.965 9 R CA -0.676 55.439 56.100 0.025 0.000 0.867 9 R CB 1.763 32.074 30.300 0.018 0.000 1.176 9 R HN 0.598 nan 8.270 nan 0.000 0.447 10 G N 1.043 109.871 108.800 0.046 0.000 2.798 10 G HA2 0.439 4.399 3.960 -0.000 0.000 0.286 10 G HA3 0.439 4.399 3.960 -0.000 0.000 0.286 10 G C -0.635 174.396 174.900 0.219 0.000 1.389 10 G CA -0.957 44.139 45.100 -0.006 0.000 0.894 10 G HN 0.546 nan 8.290 nan 0.000 0.488 11 F N -1.120 118.891 119.950 0.101 0.000 2.505 11 F HA 0.191 4.718 4.527 -0.000 0.000 0.289 11 F C 1.058 176.923 175.800 0.107 0.000 1.101 11 F CA -0.259 57.839 58.000 0.163 0.000 1.446 11 F CB 0.869 39.931 39.000 0.104 0.000 1.123 11 F HN 0.199 nan 8.300 nan 0.000 0.564 12 D N 0.227 120.734 120.400 0.178 0.000 2.210 12 D HA -0.001 4.639 4.640 -0.000 0.000 0.249 12 D C 0.450 176.643 176.300 -0.178 0.000 1.062 12 D CA -0.100 53.910 54.000 0.017 0.000 0.891 12 D CB 0.789 41.590 40.800 0.001 0.000 1.186 12 D HN 0.267 nan 8.370 nan 0.000 0.432 13 H N 1.882 120.751 119.070 -0.335 0.000 2.567 13 H HA 0.256 4.812 4.556 -0.000 0.000 0.294 13 H C -0.093 175.151 175.328 -0.141 0.000 1.050 13 H CA -0.029 55.807 56.048 -0.354 0.000 1.168 13 H CB 0.340 29.900 29.762 -0.336 0.000 1.422 13 H HN 0.324 nan 8.280 nan 0.000 0.562 14 K N -0.583 119.553 120.400 -0.440 0.000 2.443 14 K HA 0.020 4.340 4.320 -0.000 0.000 0.200 14 K C 1.785 178.284 176.600 -0.169 0.000 1.278 14 K CA 0.565 56.646 56.287 -0.344 0.000 0.925 14 K CB 0.399 32.693 32.500 -0.343 0.000 1.225 14 K HN 0.014 nan 8.250 nan 0.000 0.514 15 T N 1.055 115.531 114.554 -0.129 0.000 3.139 15 T HA 0.064 4.414 4.350 -0.000 0.000 0.267 15 T C 1.200 175.863 174.700 -0.061 0.000 1.164 15 T CA 0.893 62.949 62.100 -0.073 0.000 1.075 15 T CB 0.014 68.855 68.868 -0.045 0.000 0.904 15 T HN 0.067 nan 8.240 nan 0.000 0.540 16 L N -1.283 119.897 121.223 -0.072 0.000 2.738 16 L HA 0.251 4.591 4.340 -0.000 0.000 0.175 16 L C 2.240 179.088 176.870 -0.037 0.000 1.125 16 L CA 0.055 54.872 54.840 -0.040 0.000 0.857 16 L CB -0.298 41.752 42.059 -0.014 0.000 1.300 16 L HN -0.055 nan 8.230 nan 0.000 0.499 17 D N 1.107 121.478 120.400 -0.048 0.000 2.220 17 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 17 D C 1.787 178.065 176.300 -0.037 0.000 1.001 17 D CA 1.789 55.771 54.000 -0.031 0.000 0.875 17 D CB 0.217 40.995 40.800 -0.036 0.000 0.921 17 D HN 0.387 nan 8.370 nan 0.000 0.454 18 A N 0.352 123.138 122.820 -0.058 0.000 1.864 18 A HA -0.055 4.265 4.320 -0.000 0.000 0.213 18 A C 2.240 179.804 177.584 -0.034 0.000 1.266 18 A CA 1.581 53.590 52.037 -0.047 0.000 0.612 18 A CB -0.932 18.032 19.000 -0.060 0.000 0.940 18 A HN 0.222 nan 8.150 nan 0.000 0.463 19 S N 0.411 116.088 115.700 -0.037 0.000 2.427 19 S HA -0.224 4.246 4.470 -0.000 0.000 0.231 19 S C 2.196 176.784 174.600 -0.020 0.000 1.045 19 S CA 2.796 60.980 58.200 -0.028 0.000 1.154 19 S CB -0.986 62.196 63.200 -0.031 0.000 1.093 19 S HN 1.335 nan 8.310 nan 0.000 0.422 20 A N 0.834 123.645 122.820 -0.017 0.000 2.054 20 A HA -0.269 4.051 4.320 -0.000 0.000 0.223 20 A C 2.226 179.806 177.584 -0.006 0.000 1.169 20 A CA 2.252 54.284 52.037 -0.008 0.000 0.655 20 A CB -1.096 17.903 19.000 -0.001 0.000 0.812 20 A HN 0.861 nan 8.150 nan 0.000 0.462 21 Q N -0.682 119.113 119.800 -0.009 0.000 2.435 21 Q HA -0.081 4.259 4.340 -0.000 0.000 0.207 21 Q C 1.722 177.717 176.000 -0.007 0.000 0.956 21 Q CA 1.117 56.916 55.803 -0.007 0.000 0.917 21 Q CB -0.023 28.710 28.738 -0.008 0.000 0.997 21 Q HN 0.742 nan 8.270 nan 0.000 0.497 22 K N 0.005 120.398 120.400 -0.010 0.000 2.021 22 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 22 K C 1.755 178.350 176.600 -0.007 0.000 1.047 22 K CA 1.041 57.323 56.287 -0.010 0.000 0.943 22 K CB -0.009 32.484 32.500 -0.012 0.000 0.725 22 K HN 0.144 nan 8.250 nan 0.000 0.439 23 I N 1.162 121.727 120.570 -0.007 0.000 2.623 23 I HA -0.245 3.925 4.170 -0.000 0.000 0.261 23 I C 1.907 178.022 176.117 -0.003 0.000 1.204 23 I CA 1.138 62.435 61.300 -0.005 0.000 1.444 23 I CB -0.383 37.614 38.000 -0.005 0.000 1.094 23 I HN -0.053 nan 8.210 nan 0.000 0.451 24 V N -0.651 119.261 119.914 -0.003 0.000 2.490 24 V HA -0.041 4.079 4.120 -0.000 0.000 0.238 24 V C 2.064 178.157 176.094 -0.001 0.000 1.056 24 V CA 0.847 63.146 62.300 -0.001 0.000 1.075 24 V CB -0.623 31.200 31.823 0.001 0.000 0.746 24 V HN 0.307 nan 8.190 nan 0.000 0.479 25 E N 0.710 120.908 120.200 -0.002 0.000 2.401 25 E HA -0.123 4.227 4.350 -0.000 0.000 0.199 25 E C 1.981 178.579 176.600 -0.003 0.000 1.023 25 E CA 1.026 57.425 56.400 -0.002 0.000 0.859 25 E CB -0.102 29.596 29.700 -0.003 0.000 0.780 25 E HN 0.619 nan 8.360 nan 0.000 0.523 26 A N 1.606 124.424 122.820 -0.003 0.000 1.865 26 A HA 0.165 4.485 4.320 -0.000 0.000 0.216 26 A C 2.306 179.889 177.584 -0.002 0.000 1.315 26 A CA 0.856 52.891 52.037 -0.003 0.000 0.605 26 A CB -0.731 18.266 19.000 -0.004 0.000 0.984 26 A HN 0.243 nan 8.150 nan 0.000 0.470 27 A N -0.591 122.227 122.820 -0.002 0.000 2.272 27 A HA -0.075 4.245 4.320 -0.000 0.000 0.213 27 A C 1.853 179.436 177.584 -0.001 0.000 1.183 27 A CA 0.940 52.977 52.037 -0.001 0.000 0.719 27 A CB -0.610 18.389 19.000 -0.001 0.000 0.771 27 A HN 0.498 nan 8.150 nan 0.000 0.484 28 R N -0.796 119.703 120.500 -0.001 0.000 2.319 28 R HA 0.121 4.461 4.340 -0.000 0.000 0.204 28 R C -0.031 176.269 176.300 -0.000 0.000 0.954 28 R CA 0.346 56.446 56.100 -0.000 0.000 1.066 28 R CB 0.072 30.372 30.300 -0.000 0.000 0.991 28 R HN 0.403 nan 8.270 nan 0.000 0.486 29 R N -0.932 119.567 120.500 -0.001 0.000 2.522 29 R HA 0.070 4.410 4.340 -0.000 0.000 0.314 29 R C -0.150 176.149 176.300 -0.001 0.000 1.178 29 R CA 0.087 56.187 56.100 -0.001 0.000 1.294 29 R CB 1.086 31.386 30.300 -0.001 0.000 1.345 29 R HN 0.121 nan 8.270 nan 0.000 0.710 30 S N -3.349 112.350 115.700 -0.001 0.000 2.284 30 S HA 0.129 4.599 4.470 -0.000 0.000 0.213 30 S C 0.475 175.074 174.600 -0.001 0.000 0.861 30 S CA -0.004 58.195 58.200 -0.001 0.000 1.663 30 S CB 0.547 63.746 63.200 -0.002 0.000 1.253 30 S HN 0.355 nan 8.310 nan 0.000 0.584 31 G N 1.518 110.317 108.800 -0.001 0.000 3.187 31 G HA2 0.805 4.765 3.960 -0.000 0.000 0.175 31 G HA3 0.805 4.765 3.960 -0.000 0.000 0.175 31 G C 0.023 174.923 174.900 0.000 0.000 1.112 31 G CA 0.090 45.190 45.100 -0.000 0.000 0.821 31 G HN 0.828 nan 8.290 nan 0.000 0.636 32 A N -1.137 121.683 122.820 0.000 0.000 2.829 32 A HA 0.577 4.897 4.320 -0.000 0.000 0.248 32 A C 1.234 178.819 177.584 0.001 0.000 1.654 32 A CA 0.534 52.571 52.037 0.001 0.000 0.860 32 A CB 0.155 19.155 19.000 0.001 0.000 1.696 32 A HN 0.472 nan 8.150 nan 0.000 0.576 33 Q N -1.252 118.549 119.800 0.002 0.000 2.451 33 Q HA 0.282 4.622 4.340 -0.000 0.000 0.206 33 Q C -0.318 175.683 176.000 0.002 0.000 0.947 33 Q CA 0.820 56.624 55.803 0.002 0.000 0.937 33 Q CB -0.507 28.232 28.738 0.002 0.000 1.025 33 Q HN 0.851 nan 8.270 nan 0.000 0.511 34 V N 0.281 120.197 119.914 0.002 0.000 3.584 34 V HA -0.250 3.870 4.120 -0.000 0.000 0.512 34 V C 0.622 176.718 176.094 0.004 0.000 0.682 34 V CA 0.793 63.095 62.300 0.003 0.000 2.064 34 V CB -1.147 30.677 31.823 0.003 0.000 2.486 34 V HN 0.369 nan 8.190 nan 0.000 0.511 35 S N 3.209 118.912 115.700 0.005 0.000 2.795 35 S HA 0.320 4.790 4.470 -0.000 0.000 0.236 35 S C 1.088 175.692 174.600 0.007 0.000 0.973 35 S CA 1.082 59.285 58.200 0.006 0.000 0.982 35 S CB -0.665 62.538 63.200 0.006 0.000 0.786 35 S HN 2.342 nan 8.310 nan 0.000 0.538 36 G N 2.918 111.721 108.800 0.006 0.000 2.870 36 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.685 36 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.685 36 G C -2.925 171.981 174.900 0.010 0.000 1.556 36 G CA -1.043 44.061 45.100 0.008 0.000 1.042 36 G HN 0.198 nan 8.290 nan 0.000 0.592 37 P HA 0.310 nan 4.420 nan 0.000 0.269 37 P C 0.484 177.795 177.300 0.018 0.000 1.252 37 P CA 0.129 63.237 63.100 0.014 0.000 0.780 37 P CB 0.109 31.816 31.700 0.013 0.000 0.829 38 I N 3.427 124.009 120.570 0.019 0.000 2.331 38 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 38 I C -1.467 174.669 176.117 0.031 0.000 0.998 38 I CA -3.151 58.162 61.300 0.022 0.000 1.267 38 I CB 1.571 39.582 38.000 0.018 0.000 1.386 38 I HN 0.082 nan 8.210 nan 0.000 0.476 39 P HA -0.137 nan 4.420 nan 0.000 0.201 39 P C 0.210 177.541 177.300 0.052 0.000 1.046 39 P CA 0.657 63.786 63.100 0.050 0.000 0.942 39 P CB 0.443 32.170 31.700 0.046 0.000 0.733 40 L N -2.521 118.727 121.223 0.041 0.000 1.481 40 L HA -0.041 4.299 4.340 -0.000 0.000 0.491 40 L C -2.385 174.504 176.870 0.032 0.000 1.002 40 L CA -1.036 53.825 54.840 0.034 0.000 1.174 40 L CB -0.967 41.114 42.059 0.037 0.000 1.676 40 L HN 0.226 nan 8.230 nan 0.000 0.919 41 P HA 0.032 nan 4.420 nan 0.000 0.265 41 P C -0.361 176.931 177.300 -0.013 0.000 1.187 41 P CA 0.185 63.285 63.100 0.000 0.000 0.766 41 P CB 0.452 32.148 31.700 -0.006 0.000 0.820 42 T N 3.978 118.503 114.554 -0.048 0.000 2.806 42 T HA 0.268 4.618 4.350 -0.000 0.000 0.290 42 T C 0.550 175.190 174.700 -0.100 0.000 0.966 42 T CA -0.526 61.504 62.100 -0.116 0.000 1.060 42 T CB 0.559 69.270 68.868 -0.261 0.000 0.927 42 T HN 0.250 nan 8.240 nan 0.000 0.485 43 R N 2.591 123.043 120.500 -0.080 0.000 2.204 43 R HA 0.442 4.782 4.340 -0.000 0.000 0.341 43 R C -0.454 175.799 176.300 -0.078 0.000 1.035 43 R CA -0.435 55.629 56.100 -0.060 0.000 0.887 43 R CB 0.767 31.052 30.300 -0.026 0.000 1.114 43 R HN 0.395 nan 8.270 nan 0.000 0.473 44 V N 3.656 123.514 119.914 -0.094 0.000 2.904 44 V HA 0.379 4.499 4.120 -0.000 0.000 0.305 44 V C 0.726 176.752 176.094 -0.113 0.000 1.067 44 V CA -0.625 61.614 62.300 -0.101 0.000 1.044 44 V CB 1.263 33.025 31.823 -0.102 0.000 1.050 44 V HN 0.588 nan 8.190 nan 0.000 0.475 45 R N 2.033 122.460 120.500 -0.123 0.000 2.892 45 R HA 0.700 5.040 4.340 -0.000 0.000 0.265 45 R C -0.935 175.174 176.300 -0.318 0.000 1.025 45 R CA -0.927 55.030 56.100 -0.238 0.000 0.982 45 R CB 1.993 32.185 30.300 -0.179 0.000 1.185 45 R HN 0.583 nan 8.270 nan 0.000 0.484 46 R N 1.087 121.216 120.500 -0.620 0.000 2.651 46 R HA 0.475 4.815 4.340 -0.000 0.000 0.278 46 R C -1.146 174.667 176.300 -0.812 0.000 1.010 46 R CA -0.657 55.145 56.100 -0.496 0.000 0.896 46 R CB 1.328 31.405 30.300 -0.370 0.000 1.211 46 R HN 0.482 nan 8.270 nan 0.000 0.456 47 F N 0.166 120.177 119.950 0.102 0.000 2.828 47 F HA 0.263 4.790 4.527 0.000 0.000 0.355 47 F C -0.010 175.944 175.800 0.257 0.000 1.200 47 F CA -0.596 57.507 58.000 0.172 0.000 1.062 47 F CB 2.136 41.268 39.000 0.219 0.000 1.351 47 F HN 0.149 nan 8.300 nan 0.000 0.504 48 T N 3.432 118.179 114.554 0.322 0.000 2.727 48 T HA 0.527 4.877 4.350 -0.000 0.000 0.298 48 T C -0.270 174.559 174.700 0.215 0.000 0.942 48 T CA -0.534 61.774 62.100 0.346 0.000 0.997 48 T CB 0.646 69.709 68.868 0.324 0.000 0.917 48 T HN 0.379 nan 8.240 nan 0.000 0.487 49 V N 2.168 122.190 119.914 0.179 0.000 2.443 49 V HA 0.534 4.654 4.120 -0.000 0.000 0.293 49 V C 0.170 176.311 176.094 0.078 0.000 1.021 49 V CA -1.343 61.047 62.300 0.151 0.000 0.848 49 V CB 0.768 32.731 31.823 0.233 0.000 0.998 49 V HN 0.834 nan 8.190 nan 0.000 0.424 50 I N 4.514 125.118 120.570 0.057 0.000 3.114 50 I HA -0.117 4.053 4.170 -0.000 0.000 0.320 50 I C 2.015 178.165 176.117 0.054 0.000 1.230 50 I CA 0.570 61.895 61.300 0.042 0.000 1.440 50 I CB 0.153 38.182 38.000 0.049 0.000 1.334 50 I HN 0.800 nan 8.210 nan 0.000 0.532 51 R N 4.368 124.885 120.500 0.029 0.000 2.097 51 R HA -0.106 4.234 4.340 -0.000 0.000 0.236 51 R C 1.151 177.482 176.300 0.052 0.000 1.135 51 R CA 1.499 57.617 56.100 0.030 0.000 0.934 51 R CB -0.299 29.993 30.300 -0.012 0.000 0.846 51 R HN 0.829 nan 8.270 nan 0.000 0.431 52 G N 0.593 109.428 108.800 0.059 0.000 2.488 52 G HA2 0.416 4.376 3.960 -0.000 0.000 0.318 52 G HA3 0.416 4.376 3.960 -0.000 0.000 0.318 52 G C -2.398 172.583 174.900 0.136 0.000 1.188 52 G CA -1.179 43.974 45.100 0.088 0.000 0.944 52 G HN 0.040 nan 8.290 nan 0.000 0.495 53 P HA 0.359 nan 4.420 nan 0.000 0.278 53 P C -0.349 177.124 177.300 0.287 0.000 1.266 53 P CA -0.410 62.793 63.100 0.172 0.000 0.807 53 P CB 0.803 32.590 31.700 0.145 0.000 1.094 54 F N 0.537 120.517 119.950 0.051 0.000 2.027 54 F HA -0.305 4.222 4.527 0.000 0.000 0.363 54 F C 1.291 177.095 175.800 0.008 0.000 1.128 54 F CA 1.666 59.682 58.000 0.027 0.000 1.197 54 F CB -0.589 38.424 39.000 0.020 0.000 1.872 54 F HN 0.872 nan 8.300 nan 0.000 0.735 55 K N 3.756 123.921 120.400 -0.392 0.000 2.140 55 K HA -0.334 3.986 4.320 -0.000 0.000 0.322 55 K C 0.070 176.619 176.600 -0.084 0.000 1.645 55 K CA 1.113 57.205 56.287 -0.325 0.000 0.779 55 K CB -0.763 31.464 32.500 -0.455 0.000 0.959 55 K HN 1.366 nan 8.250 nan 0.000 0.857 56 H N -0.509 118.553 119.070 -0.014 0.000 2.819 56 H HA -0.101 4.455 4.556 -0.000 0.000 0.315 56 H C 1.031 176.348 175.328 -0.018 0.000 1.242 56 H CA 1.570 57.619 56.048 0.002 0.000 1.157 56 H CB -1.716 28.063 29.762 0.027 0.000 1.451 56 H HN 0.652 nan 8.280 nan 0.000 0.430 57 K N -0.294 120.122 120.400 0.028 0.000 2.444 57 K HA -0.146 4.174 4.320 -0.000 0.000 0.200 57 K C 0.593 177.201 176.600 0.014 0.000 1.045 57 K CA 2.032 58.321 56.287 0.004 0.000 0.934 57 K CB 0.216 32.701 32.500 -0.025 0.000 0.756 57 K HN 0.242 nan 8.250 nan 0.000 0.477 58 D N 0.430 120.849 120.400 0.033 0.000 2.402 58 D HA 0.111 4.751 4.640 -0.000 0.000 0.216 58 D C 0.572 176.866 176.300 -0.008 0.000 1.128 58 D CA 0.014 54.018 54.000 0.008 0.000 0.833 58 D CB 0.672 41.478 40.800 0.010 0.000 0.971 58 D HN 0.188 nan 8.370 nan 0.000 0.503 59 S N 0.928 116.632 115.700 0.006 0.000 2.355 59 S HA -0.114 4.356 4.470 -0.000 0.000 0.210 59 S C 1.192 175.749 174.600 -0.071 0.000 1.035 59 S CA 0.754 58.939 58.200 -0.025 0.000 1.011 59 S CB 0.374 63.575 63.200 0.002 0.000 1.000 59 S HN 0.112 nan 8.310 nan 0.000 0.423 60 R N 0.214 120.673 120.500 -0.068 0.000 1.257 60 R HA -0.181 4.159 4.340 -0.000 0.000 0.016 60 R C -0.005 176.181 176.300 -0.191 0.000 0.960 60 R CA 1.704 57.721 56.100 -0.137 0.000 1.976 60 R CB -1.565 28.599 30.300 -0.226 0.000 0.149 60 R HN 0.647 nan 8.270 nan 0.000 0.731 61 E N 1.070 121.110 120.200 -0.267 0.000 6.122 61 E HA -0.242 4.108 4.350 -0.000 0.000 0.406 61 E C -1.152 175.196 176.600 -0.420 0.000 0.703 61 E CA 1.244 57.445 56.400 -0.333 0.000 1.006 61 E CB -0.377 29.154 29.700 -0.281 0.000 0.811 61 E HN 0.534 nan 8.360 nan 0.000 0.341 62 H N 3.058 121.895 119.070 -0.389 0.000 2.472 62 H HA 0.590 5.146 4.556 0.000 0.000 0.335 62 H C -0.335 174.688 175.328 -0.509 0.000 1.136 62 H CA -0.576 55.276 56.048 -0.327 0.000 1.264 62 H CB 0.800 30.473 29.762 -0.147 0.000 1.486 62 H HN 0.285 nan 8.280 nan 0.000 0.517 63 F N 0.958 121.071 119.950 0.271 0.000 2.576 63 F HA 0.255 4.782 4.527 -0.000 0.000 0.313 63 F C -0.398 175.562 175.800 0.266 0.000 1.078 63 F CA -0.835 57.313 58.000 0.247 0.000 0.921 63 F CB 2.193 41.360 39.000 0.278 0.000 1.232 63 F HN 0.584 nan 8.300 nan 0.000 0.459 64 E N 2.822 123.267 120.200 0.408 0.000 2.340 64 E HA 0.560 4.910 4.350 -0.000 0.000 0.273 64 E C -2.014 174.706 176.600 0.200 0.000 0.891 64 E CA -0.982 55.552 56.400 0.223 0.000 0.757 64 E CB 3.014 32.753 29.700 0.065 0.000 1.231 64 E HN 0.723 nan 8.360 nan 0.000 0.439 65 L N 3.613 124.920 121.223 0.140 0.000 2.470 65 L HA 0.395 4.735 4.340 -0.000 0.000 0.253 65 L C -0.661 176.139 176.870 -0.118 0.000 1.163 65 L CA -0.741 54.076 54.840 -0.038 0.000 0.932 65 L CB 0.418 42.489 42.059 0.019 0.000 1.213 65 L HN 0.638 nan 8.230 nan 0.000 0.485 66 R N 1.063 121.504 120.500 -0.097 0.000 2.288 66 R HA 0.257 4.597 4.340 -0.000 0.000 0.330 66 R C -0.530 175.745 176.300 -0.040 0.000 1.069 66 R CA -0.370 55.665 56.100 -0.109 0.000 0.941 66 R CB 0.146 30.355 30.300 -0.152 0.000 0.998 66 R HN 0.244 nan 8.270 nan 0.000 0.452 67 T N 4.601 119.168 114.554 0.023 0.000 2.729 67 T HA 0.139 4.489 4.350 -0.000 0.000 0.296 67 T C -0.110 174.626 174.700 0.059 0.000 0.928 67 T CA -0.360 61.882 62.100 0.235 0.000 1.045 67 T CB 0.147 69.160 68.868 0.242 0.000 0.902 67 T HN 0.452 nan 8.240 nan 0.000 0.500 68 H N 3.291 122.468 119.070 0.180 0.000 2.488 68 H HA 0.429 4.985 4.556 -0.000 0.000 0.347 68 H C 0.048 175.426 175.328 0.083 0.000 1.174 68 H CA -0.818 55.299 56.048 0.116 0.000 1.307 68 H CB 1.138 30.975 29.762 0.126 0.000 1.517 68 H HN 0.486 nan 8.280 nan 0.000 0.554 69 N N 1.337 120.145 118.700 0.180 0.000 2.321 69 N HA 0.419 5.159 4.740 -0.000 0.000 0.290 69 N C -0.534 175.032 175.510 0.093 0.000 1.212 69 N CA -0.788 52.325 53.050 0.106 0.000 0.767 69 N CB 2.613 41.139 38.487 0.066 0.000 1.494 69 N HN 0.420 nan 8.380 nan 0.000 0.479 70 R N 0.808 121.345 120.500 0.061 0.000 2.604 70 R HA 0.342 4.682 4.340 -0.000 0.000 0.270 70 R C -0.148 176.171 176.300 0.031 0.000 1.052 70 R CA -0.605 55.523 56.100 0.046 0.000 0.902 70 R CB 1.477 31.801 30.300 0.041 0.000 1.233 70 R HN 0.457 nan 8.270 nan 0.000 0.455 71 L N 1.613 122.851 121.223 0.025 0.000 2.806 71 L HA 0.119 4.459 4.340 -0.000 0.000 0.242 71 L C 1.073 177.950 176.870 0.013 0.000 1.068 71 L CA 0.934 55.785 54.840 0.017 0.000 0.923 71 L CB -0.109 41.960 42.059 0.017 0.000 1.364 71 L HN 0.502 nan 8.230 nan 0.000 0.511 72 V N 0.256 120.178 119.914 0.013 0.000 0.657 72 V HA -0.419 3.701 4.120 -0.000 0.000 0.092 72 V C 0.382 176.481 176.094 0.008 0.000 1.242 72 V CA 2.022 64.328 62.300 0.010 0.000 3.205 72 V CB -1.439 30.388 31.823 0.007 0.000 0.430 72 V HN 0.647 nan 8.190 nan 0.000 0.421 73 D N -0.578 119.826 120.400 0.006 0.000 8.877 73 D HA -0.071 4.569 4.640 -0.000 0.000 0.270 73 D C -1.004 175.298 176.300 0.004 0.000 2.474 73 D CA 1.174 55.177 54.000 0.005 0.000 2.317 73 D CB -0.414 40.390 40.800 0.006 0.000 0.943 73 D HN 0.775 nan 8.370 nan 0.000 0.652 74 I N 3.827 124.399 120.570 0.003 0.000 2.418 74 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 74 I C 0.508 176.626 176.117 0.002 0.000 1.008 74 I CA -0.859 60.442 61.300 0.002 0.000 1.104 74 I CB 1.355 39.356 38.000 0.001 0.000 1.264 74 I HN 0.239 nan 8.210 nan 0.000 0.438 75 I N 5.224 125.795 120.570 0.002 0.000 2.924 75 I HA 0.373 4.543 4.170 -0.000 0.000 0.316 75 I C -0.020 176.097 176.117 0.001 0.000 1.014 75 I CA -0.793 60.508 61.300 0.002 0.000 1.106 75 I CB 1.109 39.110 38.000 0.002 0.000 1.311 75 I HN 0.664 nan 8.210 nan 0.000 0.502 76 N N 1.804 120.505 118.700 0.001 0.000 2.725 76 N HA -0.092 4.648 4.740 -0.000 0.000 0.256 76 N C -2.488 173.022 175.510 0.000 0.000 1.087 76 N CA 0.029 53.080 53.050 0.001 0.000 0.690 76 N CB -1.341 37.147 38.487 0.001 0.000 0.891 76 N HN 0.372 nan 8.380 nan 0.000 0.553 77 P HA 0.244 nan 4.420 nan 0.000 0.280 77 P C -0.267 177.033 177.300 -0.000 0.000 1.244 77 P CA 0.038 63.138 63.100 -0.000 0.000 0.784 77 P CB 1.068 32.768 31.700 -0.000 0.000 0.913 78 N N 2.263 120.963 118.700 -0.001 0.000 2.453 78 N HA 0.269 5.009 4.740 -0.000 0.000 0.290 78 N C 1.154 176.663 175.510 -0.001 0.000 1.250 78 N CA -0.742 52.307 53.050 -0.001 0.000 0.815 78 N CB 1.438 39.925 38.487 -0.001 0.000 1.381 78 N HN 0.246 nan 8.380 nan 0.000 0.510 79 R N 0.614 121.113 120.500 -0.001 0.000 2.148 79 R HA -0.009 4.331 4.340 -0.000 0.000 0.223 79 R C 1.231 177.530 176.300 -0.002 0.000 1.088 79 R CA 1.050 57.150 56.100 -0.001 0.000 0.985 79 R CB -0.055 30.244 30.300 -0.001 0.000 0.880 79 R HN 0.420 nan 8.270 nan 0.000 0.451 80 K N -0.123 120.276 120.400 -0.002 0.000 2.365 80 K HA 0.040 4.360 4.320 -0.000 0.000 0.197 80 K C 1.480 178.079 176.600 -0.002 0.000 1.042 80 K CA 0.934 57.219 56.287 -0.002 0.000 0.987 80 K CB 0.125 32.624 32.500 -0.001 0.000 0.779 80 K HN -0.017 nan 8.250 nan 0.000 0.484 81 T N 0.677 115.230 114.554 -0.002 0.000 2.698 81 T HA -0.000 4.350 4.350 -0.000 0.000 0.260 81 T C 1.575 176.273 174.700 -0.002 0.000 1.044 81 T CA 1.263 63.362 62.100 -0.002 0.000 1.149 81 T CB -0.167 68.700 68.868 -0.001 0.000 0.864 81 T HN 0.119 nan 8.240 nan 0.000 0.419 82 I N 1.136 121.705 120.570 -0.002 0.000 3.164 82 I HA -0.075 4.095 4.170 -0.000 0.000 0.278 82 I C 2.328 178.443 176.117 -0.003 0.000 1.320 82 I CA 0.833 62.132 61.300 -0.003 0.000 1.422 82 I CB -0.275 37.724 38.000 -0.002 0.000 1.066 82 I HN 0.192 nan 8.210 nan 0.000 0.503 83 E N 0.738 120.936 120.200 -0.003 0.000 2.102 83 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 83 E C 2.138 178.735 176.600 -0.004 0.000 0.971 83 E CA 0.952 57.350 56.400 -0.003 0.000 0.821 83 E CB 0.147 29.845 29.700 -0.003 0.000 0.777 83 E HN 0.419 nan 8.360 nan 0.000 0.460 84 Q N -0.337 119.461 119.800 -0.003 0.000 2.163 84 Q HA 0.100 4.440 4.340 -0.000 0.000 0.198 84 Q C 0.714 176.711 176.000 -0.005 0.000 0.954 84 Q CA 0.554 56.355 55.803 -0.004 0.000 0.851 84 Q CB 0.221 28.957 28.738 -0.004 0.000 0.928 84 Q HN 0.255 nan 8.270 nan 0.000 0.459 85 L N 0.850 122.070 121.223 -0.004 0.000 2.955 85 L HA 0.153 4.493 4.340 -0.000 0.000 0.238 85 L C 0.773 177.640 176.870 -0.005 0.000 1.359 85 L CA -0.208 54.629 54.840 -0.005 0.000 1.214 85 L CB -0.092 41.965 42.059 -0.004 0.000 1.600 85 L HN 0.243 nan 8.230 nan 0.000 0.442 86 M N -0.685 118.912 119.600 -0.006 0.000 2.662 86 M HA 0.196 4.676 4.480 -0.000 0.000 0.214 86 M C 0.546 176.842 176.300 -0.007 0.000 1.737 86 M CA 1.256 56.553 55.300 -0.006 0.000 1.143 86 M CB 1.044 33.641 32.600 -0.005 0.000 1.350 86 M HN -0.033 nan 8.290 nan 0.000 0.572 87 T N 1.181 115.731 114.554 -0.006 0.000 3.954 87 T HA 0.461 4.811 4.350 -0.000 0.000 0.226 87 T C 0.005 174.701 174.700 -0.007 0.000 1.049 87 T CA -0.129 61.967 62.100 -0.007 0.000 1.481 87 T CB 0.002 68.866 68.868 -0.006 0.000 0.853 87 T HN 0.178 nan 8.240 nan 0.000 0.632 88 L N 0.556 121.775 121.223 -0.008 0.000 3.184 88 L HA 0.276 4.616 4.340 -0.000 0.000 0.283 88 L C 0.399 177.264 176.870 -0.009 0.000 1.218 88 L CA -0.477 54.358 54.840 -0.008 0.000 1.028 88 L CB 0.266 42.321 42.059 -0.007 0.000 1.400 88 L HN 0.385 nan 8.230 nan 0.000 0.591 89 D N 0.578 120.972 120.400 -0.010 0.000 2.352 89 D HA 0.174 4.814 4.640 -0.000 0.000 0.238 89 D C 0.792 177.084 176.300 -0.013 0.000 1.286 89 D CA -0.000 53.992 54.000 -0.012 0.000 0.923 89 D CB 2.061 42.853 40.800 -0.013 0.000 1.146 89 D HN 0.026 nan 8.370 nan 0.000 0.471 90 L N -1.908 119.305 121.223 -0.016 0.000 1.768 90 L HA 0.076 4.416 4.340 -0.000 0.000 0.178 90 L C -1.845 175.014 176.870 -0.019 0.000 1.256 90 L CA -0.629 54.201 54.840 -0.016 0.000 1.175 90 L CB -0.878 41.172 42.059 -0.016 0.000 2.460 90 L HN 0.329 nan 8.230 nan 0.000 0.499 91 P HA 0.033 nan 4.420 nan 0.000 0.265 91 P C -0.139 177.145 177.300 -0.027 0.000 1.187 91 P CA 0.591 63.676 63.100 -0.026 0.000 0.766 91 P CB 1.166 32.848 31.700 -0.031 0.000 0.820 92 T N 0.398 114.936 114.554 -0.026 0.000 3.022 92 T HA 0.170 4.520 4.350 -0.000 0.000 0.250 92 T C 1.416 176.095 174.700 -0.035 0.000 1.060 92 T CA 0.686 62.770 62.100 -0.026 0.000 1.013 92 T CB 0.214 69.072 68.868 -0.018 0.000 0.982 92 T HN 0.639 nan 8.240 nan 0.000 0.508 93 G N 1.007 109.783 108.800 -0.040 0.000 3.575 93 G HA2 0.468 4.428 3.960 -0.000 0.000 0.273 93 G HA3 0.468 4.428 3.960 -0.000 0.000 0.273 93 G C 0.151 174.990 174.900 -0.101 0.000 1.053 93 G CA -0.159 44.905 45.100 -0.059 0.000 0.803 93 G HN 0.300 nan 8.290 nan 0.000 0.528 94 V N -0.077 119.787 119.914 -0.083 0.000 3.096 94 V HA 0.598 4.718 4.120 -0.000 0.000 0.319 94 V C -0.372 175.665 176.094 -0.093 0.000 1.082 94 V CA -0.871 61.376 62.300 -0.088 0.000 1.022 94 V CB 2.149 33.939 31.823 -0.055 0.000 1.103 94 V HN 0.151 nan 8.190 nan 0.000 0.455 95 E N 2.092 122.239 120.200 -0.089 0.000 2.432 95 E HA 0.360 4.710 4.350 -0.000 0.000 0.272 95 E C -1.240 175.331 176.600 -0.048 0.000 0.937 95 E CA -0.350 56.005 56.400 -0.075 0.000 0.812 95 E CB 1.338 30.977 29.700 -0.103 0.000 1.377 95 E HN 0.597 nan 8.360 nan 0.000 0.399 96 I N 1.779 122.328 120.570 -0.035 0.000 2.882 96 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 96 I C 0.667 176.774 176.117 -0.017 0.000 1.139 96 I CA -0.006 61.281 61.300 -0.022 0.000 1.379 96 I CB 0.564 38.553 38.000 -0.018 0.000 1.410 96 I HN 0.244 nan 8.210 nan 0.000 0.594 97 E N 4.777 124.971 120.200 -0.010 0.000 2.304 97 E HA 0.644 4.994 4.350 -0.000 0.000 0.277 97 E C -1.242 175.356 176.600 -0.003 0.000 0.898 97 E CA -0.514 55.882 56.400 -0.006 0.000 0.764 97 E CB 2.604 32.302 29.700 -0.003 0.000 1.216 97 E HN 0.449 nan 8.360 nan 0.000 0.419 98 I N 1.633 122.201 120.570 -0.003 0.000 2.775 98 I HA 0.420 4.590 4.170 -0.000 0.000 0.295 98 I C -0.714 175.402 176.117 -0.001 0.000 1.287 98 I CA -0.676 60.623 61.300 -0.002 0.000 1.029 98 I CB 2.430 40.428 38.000 -0.003 0.000 1.282 98 I HN 0.108 nan 8.210 nan 0.000 0.426 99 K N 4.106 124.506 120.400 0.000 0.000 2.651 99 K HA 0.543 4.863 4.320 -0.000 0.000 0.259 99 K C -0.316 176.284 176.600 0.001 0.000 1.017 99 K CA -0.323 55.964 56.287 0.000 0.000 0.897 99 K CB 2.126 34.627 32.500 0.001 0.000 1.262 99 K HN 0.887 nan 8.250 nan 0.000 0.460 100 T N 0.000 114.554 114.554 0.000 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.100 62.100 0.000 0.000 1.349 100 T CB 0.000 68.868 68.868 0.000 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658