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 1kkm_1_J DATA FIRST_RESID 2 DATA SEQUENCE AQKTFKVTAD SGIHARPATV LVQTASKYDA DVNLEYNGKT VNLKXIMGVM DATA SEQUENCE SLGIAKGAEI TISASGADEN DALNALEETM KSERLGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 3 Q N 0.806 120.593 119.800 -0.022 0.000 2.281 3 Q HA 0.668 5.008 4.340 -0.000 0.000 0.263 3 Q C -1.073 174.895 176.000 -0.053 0.000 0.989 3 Q CA -0.042 55.749 55.803 -0.021 0.000 0.852 3 Q CB 1.726 30.453 28.738 -0.019 0.000 1.337 3 Q HN 1.271 nan 8.270 nan 0.000 0.418 4 K N 1.460 121.823 120.400 -0.063 0.000 2.541 4 K HA 0.581 4.901 4.320 -0.000 0.000 0.250 4 K C -1.018 175.409 176.600 -0.288 0.000 0.950 4 K CA -0.567 55.591 56.287 -0.215 0.000 0.805 4 K CB 1.892 34.229 32.500 -0.272 0.000 1.166 4 K HN 0.559 nan 8.250 nan 0.000 0.430 5 T N 2.960 117.320 114.554 -0.322 0.000 2.743 5 T HA 0.684 5.034 4.350 -0.000 0.000 0.293 5 T C -0.507 173.979 174.700 -0.357 0.000 0.945 5 T CA -0.046 61.931 62.100 -0.204 0.000 1.030 5 T CB -0.367 68.445 68.868 -0.093 0.000 0.912 5 T HN 0.399 nan 8.240 nan 0.000 0.483 6 F N 1.217 121.173 119.950 0.010 0.000 2.541 6 F HA 0.677 5.204 4.527 0.000 0.000 0.331 6 F C 0.711 176.520 175.800 0.016 0.000 1.057 6 F CA -1.172 56.832 58.000 0.007 0.000 0.975 6 F CB 1.060 40.059 39.000 -0.002 0.000 1.246 6 F HN 0.389 nan 8.300 nan 0.000 0.484 7 K N 0.943 121.477 120.400 0.223 0.000 2.425 7 K HA 0.653 4.973 4.320 -0.000 0.000 0.259 7 K C -1.165 175.504 176.600 0.114 0.000 0.978 7 K CA -0.721 55.646 56.287 0.132 0.000 0.883 7 K CB 0.723 33.275 32.500 0.086 0.000 1.110 7 K HN 0.543 nan 8.250 nan 0.000 0.436 8 V N 3.147 123.111 119.914 0.083 0.000 2.493 8 V HA 0.087 4.207 4.120 -0.000 0.000 0.292 8 V C 1.587 177.699 176.094 0.030 0.000 1.016 8 V CA 1.010 63.330 62.300 0.033 0.000 1.097 8 V CB 0.576 32.398 31.823 -0.002 0.000 0.947 8 V HN 1.005 nan 8.190 nan 0.000 0.479 9 T N 1.344 115.910 114.554 0.019 0.000 3.044 9 T HA 0.376 4.726 4.350 -0.000 0.000 0.260 9 T C 0.666 175.372 174.700 0.010 0.000 1.019 9 T CA 0.386 62.498 62.100 0.020 0.000 0.921 9 T CB 0.308 69.190 68.868 0.024 0.000 1.053 9 T HN 0.804 nan 8.240 nan 0.000 0.533 10 A N 1.728 124.546 122.820 -0.003 0.000 2.492 10 A HA 0.309 4.629 4.320 -0.000 0.000 0.254 10 A C 1.238 178.832 177.584 0.018 0.000 1.091 10 A CA -0.062 51.974 52.037 -0.002 0.000 0.768 10 A CB -0.143 18.841 19.000 -0.026 0.000 1.028 10 A HN 0.354 nan 8.150 nan 0.000 0.498 11 D N 1.628 122.044 120.400 0.026 0.000 2.218 11 D HA -0.085 4.555 4.640 -0.000 0.000 0.204 11 D C 1.359 177.684 176.300 0.042 0.000 0.976 11 D CA 2.036 56.053 54.000 0.029 0.000 0.853 11 D CB 0.215 41.030 40.800 0.025 0.000 0.939 11 D HN 0.407 nan 8.370 nan 0.000 0.481 12 S N -0.503 115.243 115.700 0.076 0.000 2.582 12 S HA 0.482 4.952 4.470 -0.000 0.000 0.234 12 S C 0.669 175.376 174.600 0.178 0.000 0.961 12 S CA 0.081 58.352 58.200 0.118 0.000 0.953 12 S CB 0.334 63.635 63.200 0.167 0.000 0.800 12 S HN 0.584 nan 8.310 nan 0.000 0.471 13 G N 2.271 111.120 108.800 0.082 0.000 2.806 13 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.236 13 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.236 13 G C -0.380 174.518 174.900 -0.003 0.000 1.387 13 G CA -0.712 44.406 45.100 0.030 0.000 0.884 13 G HN 0.310 nan 8.290 nan 0.000 0.560 14 I N 2.824 123.348 120.570 -0.076 0.000 2.227 14 I HA 0.229 4.399 4.170 -0.000 0.000 0.297 14 I C 1.301 177.364 176.117 -0.089 0.000 1.173 14 I CA 0.134 61.351 61.300 -0.138 0.000 1.356 14 I CB -1.516 36.392 38.000 -0.154 0.000 1.485 14 I HN 0.668 nan 8.210 nan 0.000 0.604 15 H N 2.773 121.809 119.070 -0.056 0.000 2.645 15 H HA 0.715 5.271 4.556 -0.000 0.000 0.308 15 H C 1.410 176.716 175.328 -0.038 0.000 1.495 15 H CA -0.188 55.834 56.048 -0.043 0.000 1.518 15 H CB 0.315 30.058 29.762 -0.033 0.000 1.752 15 H HN 0.274 nan 8.280 nan 0.000 0.797 16 A N 0.128 123.043 122.820 0.158 0.000 1.883 16 A HA -0.392 3.928 4.320 -0.000 0.000 0.222 16 A C 2.696 180.274 177.584 -0.010 0.000 1.339 16 A CA 4.077 56.158 52.037 0.073 0.000 0.692 16 A CB -2.037 17.028 19.000 0.109 0.000 0.845 16 A HN 0.943 nan 8.150 nan 0.000 0.467 17 R N -0.286 120.212 120.500 -0.003 0.000 2.103 17 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 17 R C 0.561 176.774 176.300 -0.144 0.000 1.132 17 R CA 2.234 58.294 56.100 -0.067 0.000 0.925 17 R CB -3.069 27.213 30.300 -0.031 0.000 0.842 17 R HN 0.714 nan 8.270 nan 0.000 0.430 18 P HA -0.130 nan 4.420 nan 0.000 0.215 18 P C 1.601 178.807 177.300 -0.156 0.000 1.157 18 P CA 1.909 64.876 63.100 -0.220 0.000 0.863 18 P CB -0.423 31.097 31.700 -0.300 0.000 0.787 19 A N -0.110 122.620 122.820 -0.150 0.000 1.927 19 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 19 A C 2.344 179.886 177.584 -0.069 0.000 1.185 19 A CA 2.793 54.772 52.037 -0.097 0.000 0.639 19 A CB -1.994 16.964 19.000 -0.070 0.000 0.820 19 A HN 0.231 nan 8.150 nan 0.000 0.451 20 T N -0.775 113.742 114.554 -0.063 0.000 2.564 20 T HA -0.171 4.179 4.350 -0.000 0.000 0.259 20 T C 1.888 176.563 174.700 -0.042 0.000 1.087 20 T CA 1.818 63.893 62.100 -0.042 0.000 1.184 20 T CB -0.990 67.858 68.868 -0.034 0.000 0.864 20 T HN 0.376 nan 8.240 nan 0.000 0.403 21 V N 1.453 121.337 119.914 -0.051 0.000 2.370 21 V HA -0.180 3.940 4.120 -0.000 0.000 0.252 21 V C 2.341 178.408 176.094 -0.045 0.000 1.068 21 V CA 1.747 64.020 62.300 -0.045 0.000 1.061 21 V CB -0.651 31.140 31.823 -0.054 0.000 0.656 21 V HN 0.380 nan 8.190 nan 0.000 0.455 22 L N 0.452 121.637 121.223 -0.064 0.000 2.017 22 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 22 L C 2.609 179.457 176.870 -0.037 0.000 1.073 22 L CA 2.737 57.537 54.840 -0.067 0.000 0.745 22 L CB -0.712 41.289 42.059 -0.096 0.000 0.894 22 L HN 0.489 nan 8.230 nan 0.000 0.432 23 V N -3.490 116.406 119.914 -0.029 0.000 2.871 23 V HA -0.157 3.963 4.120 -0.000 0.000 0.256 23 V C 2.049 178.146 176.094 0.005 0.000 1.082 23 V CA 1.107 63.401 62.300 -0.009 0.000 1.105 23 V CB -0.660 31.157 31.823 -0.010 0.000 0.713 23 V HN 0.577 nan 8.190 nan 0.000 0.473 24 Q N 0.868 120.666 119.800 -0.002 0.000 2.119 24 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 24 Q C 2.348 178.360 176.000 0.020 0.000 0.972 24 Q CA 2.120 57.924 55.803 0.002 0.000 0.847 24 Q CB -0.423 28.310 28.738 -0.008 0.000 0.903 24 Q HN 0.747 nan 8.270 nan 0.000 0.433 25 T N 1.159 115.732 114.554 0.033 0.000 2.737 25 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 25 T C 2.018 176.818 174.700 0.166 0.000 1.038 25 T CA 1.216 63.367 62.100 0.086 0.000 1.144 25 T CB -0.301 68.605 68.868 0.064 0.000 0.866 25 T HN 0.372 nan 8.240 nan 0.000 0.434 26 A N 1.680 124.566 122.820 0.109 0.000 1.902 26 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 26 A C 2.607 180.285 177.584 0.156 0.000 1.181 26 A CA 1.929 54.046 52.037 0.133 0.000 0.623 26 A CB -0.997 18.038 19.000 0.058 0.000 0.818 26 A HN 0.436 nan 8.150 nan 0.000 0.443 27 S N -0.073 115.676 115.700 0.082 0.000 2.400 27 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 27 S C 1.676 176.286 174.600 0.017 0.000 1.025 27 S CA 1.629 59.856 58.200 0.044 0.000 0.993 27 S CB -0.263 62.946 63.200 0.014 0.000 0.808 27 S HN 0.648 nan 8.310 nan 0.000 0.478 28 K N -0.129 120.264 120.400 -0.013 0.000 2.574 28 K HA 0.010 4.330 4.320 -0.000 0.000 0.193 28 K C -0.557 175.786 176.600 -0.427 0.000 1.035 28 K CA 0.615 56.772 56.287 -0.216 0.000 0.982 28 K CB 0.003 32.313 32.500 -0.317 0.000 0.795 28 K HN 0.400 nan 8.250 nan 0.000 0.491 29 Y N -0.250 120.050 120.300 -0.000 0.000 2.485 29 Y HA 0.096 4.646 4.550 -0.000 0.000 0.345 29 Y C 0.824 176.726 175.900 0.003 0.000 0.998 29 Y CA -1.166 56.935 58.100 0.002 0.000 1.059 29 Y CB 1.448 39.910 38.460 0.005 0.000 1.234 29 Y HN -0.149 nan 8.280 nan 0.000 0.461 30 D N 1.161 121.651 120.400 0.151 0.000 2.117 30 D HA -0.043 4.597 4.640 -0.000 0.000 0.198 30 D C 0.938 177.290 176.300 0.087 0.000 0.982 30 D CA 1.028 55.080 54.000 0.087 0.000 0.828 30 D CB -0.413 40.426 40.800 0.065 0.000 0.967 30 D HN 0.597 nan 8.370 nan 0.000 0.464 31 A N 1.407 124.289 122.820 0.104 0.000 2.536 31 A HA -0.008 4.312 4.320 -0.000 0.000 0.234 31 A C 0.100 177.719 177.584 0.057 0.000 1.076 31 A CA 0.200 52.275 52.037 0.064 0.000 0.769 31 A CB 0.171 19.197 19.000 0.043 0.000 1.020 31 A HN -0.043 nan 8.150 nan 0.000 0.508 32 D N 0.357 120.779 120.400 0.037 0.000 2.264 32 D HA 0.447 5.087 4.640 -0.000 0.000 0.250 32 D C -0.645 175.671 176.300 0.027 0.000 1.113 32 D CA 0.157 54.177 54.000 0.032 0.000 0.871 32 D CB 1.470 42.284 40.800 0.024 0.000 1.167 32 D HN 0.145 nan 8.370 nan 0.000 0.447 33 V N 3.236 123.167 119.914 0.029 0.000 2.444 33 V HA 0.315 4.435 4.120 -0.000 0.000 0.294 33 V C 0.251 176.359 176.094 0.024 0.000 1.022 33 V CA -0.844 61.470 62.300 0.023 0.000 0.850 33 V CB 1.455 33.292 31.823 0.023 0.000 0.992 33 V HN 0.402 nan 8.190 nan 0.000 0.426 34 N N 3.122 121.836 118.700 0.025 0.000 2.518 34 N HA 0.781 5.521 4.740 -0.000 0.000 0.284 34 N C -1.388 174.144 175.510 0.036 0.000 1.230 34 N CA -0.843 52.224 53.050 0.028 0.000 0.941 34 N CB 2.323 40.827 38.487 0.028 0.000 1.219 34 N HN 0.462 nan 8.380 nan 0.000 0.560 35 L N 1.153 122.401 121.223 0.041 0.000 2.476 35 L HA 0.328 4.668 4.340 -0.000 0.000 0.269 35 L C -1.354 175.559 176.870 0.073 0.000 0.965 35 L CA -0.424 54.447 54.840 0.053 0.000 0.845 35 L CB 1.636 43.714 42.059 0.032 0.000 1.259 35 L HN 0.568 nan 8.230 nan 0.000 0.403 36 E N 4.166 124.422 120.200 0.093 0.000 2.195 36 E HA 0.259 4.609 4.350 -0.000 0.000 0.271 36 E C -2.170 174.545 176.600 0.192 0.000 0.923 36 E CA -0.405 56.062 56.400 0.110 0.000 0.790 36 E CB 2.151 31.895 29.700 0.073 0.000 1.155 36 E HN 0.540 nan 8.360 nan 0.000 0.402 37 Y N 4.568 124.880 120.300 0.021 0.000 2.379 37 Y HA 0.206 4.756 4.550 -0.000 0.000 0.342 37 Y C -1.329 174.581 175.900 0.016 0.000 1.126 37 Y CA -0.805 57.308 58.100 0.021 0.000 1.310 37 Y CB -0.082 38.390 38.460 0.020 0.000 1.115 37 Y HN 0.691 nan 8.280 nan 0.000 0.505 38 N N 3.628 122.180 118.700 -0.245 0.000 2.765 38 N HA -0.088 4.652 4.740 -0.000 0.000 0.254 38 N C 0.867 176.306 175.510 -0.119 0.000 1.094 38 N CA 1.590 54.480 53.050 -0.267 0.000 0.680 38 N CB -1.138 37.065 38.487 -0.474 0.000 0.902 38 N HN 1.382 nan 8.380 nan 0.000 0.557 39 G N -0.493 108.273 108.800 -0.057 0.000 4.754 39 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.222 39 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.222 39 G C 0.188 175.088 174.900 -0.000 0.000 1.377 39 G CA 0.698 45.782 45.100 -0.026 0.000 0.942 39 G HN 0.590 nan 8.290 nan 0.000 0.671 40 K N 2.013 122.415 120.400 0.003 0.000 2.491 40 K HA 0.407 4.727 4.320 -0.000 0.000 0.279 40 K C 0.219 176.855 176.600 0.060 0.000 1.026 40 K CA 1.183 57.490 56.287 0.034 0.000 1.070 40 K CB 0.624 33.154 32.500 0.050 0.000 0.887 40 K HN 0.460 nan 8.250 nan 0.000 0.481 41 T N 1.911 116.495 114.554 0.050 0.000 2.893 41 T HA 0.592 4.942 4.350 -0.000 0.000 0.293 41 T C -0.806 173.921 174.700 0.044 0.000 1.027 41 T CA -0.799 61.333 62.100 0.053 0.000 0.988 41 T CB 0.899 69.791 68.868 0.040 0.000 1.043 41 T HN 0.345 nan 8.240 nan 0.000 0.461 42 V N 2.452 122.392 119.914 0.044 0.000 3.156 42 V HA 0.725 4.845 4.120 -0.000 0.000 0.311 42 V C -0.313 175.797 176.094 0.027 0.000 1.208 42 V CA -1.323 60.996 62.300 0.033 0.000 1.063 42 V CB 1.896 33.738 31.823 0.031 0.000 1.098 42 V HN 0.870 nan 8.190 nan 0.000 0.452 43 N N 0.809 119.522 118.700 0.021 0.000 2.408 43 N HA 0.259 4.999 4.740 -0.000 0.000 0.257 43 N C 0.376 175.895 175.510 0.016 0.000 1.064 43 N CA -0.141 52.921 53.050 0.019 0.000 0.952 43 N CB 1.244 39.741 38.487 0.017 0.000 1.093 43 N HN 0.914 nan 8.380 nan 0.000 0.490 44 L N 2.515 123.748 121.223 0.017 0.000 2.551 44 L HA 0.024 4.364 4.340 -0.000 0.000 0.228 44 L C 0.913 177.790 176.870 0.011 0.000 1.153 44 L CA 0.698 55.544 54.840 0.010 0.000 0.851 44 L CB 0.048 42.113 42.059 0.010 0.000 0.959 44 L HN 0.479 nan 8.230 nan 0.000 0.451 48 M N 1.266 120.867 119.600 0.002 0.000 2.152 48 M HA -0.223 4.257 4.480 -0.000 0.000 0.251 48 M C 2.164 178.468 176.300 0.006 0.000 1.080 48 M CA 2.498 57.801 55.300 0.005 0.000 1.079 48 M CB -2.286 30.318 32.600 0.007 0.000 1.317 48 M HN 0.576 nan 8.290 nan 0.000 0.404 49 G N -0.036 108.769 108.800 0.008 0.000 2.514 49 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 49 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 49 G C 1.636 176.542 174.900 0.010 0.000 1.198 49 G CA 1.558 46.666 45.100 0.013 0.000 0.780 49 G HN 0.378 nan 8.290 nan 0.000 0.565 50 V N 1.309 121.223 119.914 -0.000 0.000 2.231 50 V HA -0.332 3.788 4.120 -0.000 0.000 0.250 50 V C 2.947 179.026 176.094 -0.025 0.000 1.058 50 V CA 2.551 64.841 62.300 -0.016 0.000 1.022 50 V CB -0.587 31.220 31.823 -0.028 0.000 0.640 50 V HN 0.408 nan 8.190 nan 0.000 0.445 51 M N 0.913 120.502 119.600 -0.018 0.000 2.267 51 M HA -0.142 4.337 4.480 -0.000 0.000 0.263 51 M C 2.268 178.567 176.300 -0.003 0.000 1.063 51 M CA 1.996 57.288 55.300 -0.014 0.000 1.090 51 M CB -0.668 31.931 32.600 -0.001 0.000 1.392 51 M HN 0.602 nan 8.290 nan 0.000 0.422 52 S N 0.380 116.084 115.700 0.008 0.000 2.547 52 S HA -0.020 4.450 4.470 -0.000 0.000 0.235 52 S C 1.545 176.167 174.600 0.038 0.000 0.980 52 S CA 0.599 58.812 58.200 0.022 0.000 0.941 52 S CB -0.576 62.639 63.200 0.024 0.000 0.763 52 S HN 0.535 nan 8.310 nan 0.000 0.532 53 L N 0.829 122.069 121.223 0.027 0.000 2.509 53 L HA 0.273 4.613 4.340 -0.000 0.000 0.222 53 L C 1.707 178.599 176.870 0.036 0.000 1.123 53 L CA 0.235 55.118 54.840 0.071 0.000 0.856 53 L CB -0.875 41.214 42.059 0.050 0.000 0.985 53 L HN 0.546 nan 8.230 nan 0.000 0.456 54 G N 1.939 110.729 108.800 -0.016 0.000 2.395 54 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.300 54 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.300 54 G C 0.180 175.010 174.900 -0.118 0.000 0.998 54 G CA -0.035 45.053 45.100 -0.020 0.000 1.046 54 G HN 0.357 nan 8.290 nan 0.000 0.513 55 I N 0.796 121.169 120.570 -0.328 0.000 2.581 55 I HA 0.324 4.494 4.170 -0.000 0.000 0.285 55 I C 1.147 177.125 176.117 -0.231 0.000 1.129 55 I CA 0.473 61.421 61.300 -0.588 0.000 1.397 55 I CB 0.392 38.030 38.000 -0.603 0.000 1.399 55 I HN 0.415 nan 8.210 nan 0.000 0.537 56 A N 5.502 128.253 122.820 -0.114 0.000 2.247 56 A HA 0.778 5.098 4.320 -0.000 0.000 0.313 56 A C 0.347 177.936 177.584 0.009 0.000 1.109 56 A CA -0.644 51.388 52.037 -0.008 0.000 0.890 56 A CB 0.383 19.413 19.000 0.051 0.000 1.239 56 A HN 0.654 nan 8.150 nan 0.000 0.506 57 K N -0.526 119.889 120.400 0.025 0.000 2.412 57 K HA 0.479 4.799 4.320 -0.000 0.000 0.281 57 K C 1.151 177.779 176.600 0.047 0.000 1.027 57 K CA 0.404 56.709 56.287 0.029 0.000 0.989 57 K CB -0.564 31.952 32.500 0.028 0.000 0.935 57 K HN 2.626 nan 8.250 nan 0.000 0.475 58 G N -0.510 108.321 108.800 0.051 0.000 2.157 58 G HA2 0.167 4.127 3.960 -0.000 0.000 0.239 58 G HA3 0.167 4.127 3.960 -0.000 0.000 0.239 58 G C 0.440 175.397 174.900 0.094 0.000 0.982 58 G CA 0.562 45.699 45.100 0.063 0.000 0.650 58 G HN 1.959 nan 8.290 nan 0.000 0.527 59 A N -0.186 122.703 122.820 0.115 0.000 2.316 59 A HA 0.710 5.030 4.320 -0.000 0.000 0.284 59 A C 0.282 177.977 177.584 0.185 0.000 1.115 59 A CA 0.107 52.272 52.037 0.214 0.000 0.812 59 A CB 0.704 19.823 19.000 0.200 0.000 1.064 59 A HN 0.444 nan 8.150 nan 0.000 0.489 60 E N 1.582 121.920 120.200 0.231 0.000 2.114 60 E HA 0.497 4.847 4.350 -0.000 0.000 0.266 60 E C -0.852 175.885 176.600 0.229 0.000 0.896 60 E CA -0.331 56.172 56.400 0.172 0.000 0.750 60 E CB 0.667 30.429 29.700 0.105 0.000 1.121 60 E HN 0.638 nan 8.360 nan 0.000 0.413 61 I N 0.359 121.053 120.570 0.207 0.000 2.750 61 I HA 0.629 4.799 4.170 -0.000 0.000 0.308 61 I C -0.624 175.604 176.117 0.185 0.000 1.016 61 I CA -0.666 60.759 61.300 0.208 0.000 1.098 61 I CB 2.398 40.482 38.000 0.139 0.000 1.279 61 I HN 0.122 nan 8.210 nan 0.000 0.454 62 T N 5.295 119.941 114.554 0.155 0.000 2.840 62 T HA 0.591 4.941 4.350 -0.000 0.000 0.287 62 T C -0.331 174.445 174.700 0.127 0.000 0.991 62 T CA -0.232 61.944 62.100 0.126 0.000 0.964 62 T CB 1.201 70.112 68.868 0.072 0.000 0.954 62 T HN 0.404 nan 8.240 nan 0.000 0.438 63 I N 3.252 123.920 120.570 0.163 0.000 2.392 63 I HA 0.571 4.741 4.170 -0.000 0.000 0.295 63 I C 0.370 176.536 176.117 0.082 0.000 0.985 63 I CA -0.427 60.951 61.300 0.130 0.000 1.221 63 I CB 1.569 39.679 38.000 0.184 0.000 1.366 63 I HN 0.703 nan 8.210 nan 0.000 0.467 64 S N 4.292 120.021 115.700 0.049 0.000 2.588 64 S HA 0.963 5.433 4.470 -0.000 0.000 0.275 64 S C -0.863 173.745 174.600 0.014 0.000 1.130 64 S CA -0.806 57.409 58.200 0.026 0.000 0.855 64 S CB 2.396 65.608 63.200 0.021 0.000 1.116 64 S HN 0.840 nan 8.310 nan 0.000 0.472 65 A N 0.721 123.542 122.820 0.002 0.000 2.587 65 A HA 0.898 5.218 4.320 -0.000 0.000 0.293 65 A C -0.876 176.708 177.584 -0.001 0.000 1.087 65 A CA -0.790 51.245 52.037 -0.002 0.000 0.692 65 A CB 1.695 20.681 19.000 -0.023 0.000 1.291 65 A HN 0.915 nan 8.150 nan 0.000 0.407 66 S N -0.475 115.228 115.700 0.006 0.000 2.736 66 S HA 0.840 5.310 4.470 -0.000 0.000 0.285 66 S C -0.186 174.423 174.600 0.015 0.000 1.163 66 S CA 0.120 58.325 58.200 0.008 0.000 1.025 66 S CB 1.479 64.685 63.200 0.010 0.000 1.030 66 S HN 2.217 nan 8.310 nan 0.000 0.486 67 G N 0.952 109.761 108.800 0.014 0.000 2.328 67 G HA2 0.502 4.462 3.960 -0.000 0.000 0.299 67 G HA3 0.502 4.462 3.960 -0.000 0.000 0.299 67 G C 0.413 175.328 174.900 0.025 0.000 1.435 67 G CA -0.077 45.037 45.100 0.025 0.000 0.865 67 G HN 0.781 nan 8.290 nan 0.000 0.601 68 A N -0.255 122.585 122.820 0.033 0.000 1.948 68 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 68 A C 1.622 179.231 177.584 0.042 0.000 1.177 68 A CA 2.739 54.796 52.037 0.033 0.000 0.636 68 A CB -0.387 18.635 19.000 0.036 0.000 0.815 68 A HN 1.172 nan 8.150 nan 0.000 0.449 69 D N -0.756 119.683 120.400 0.064 0.000 2.559 69 D HA 0.060 4.700 4.640 -0.000 0.000 0.234 69 D C 1.002 177.303 176.300 0.002 0.000 1.226 69 D CA 0.435 54.484 54.000 0.082 0.000 0.830 69 D CB -0.707 40.225 40.800 0.220 0.000 1.028 69 D HN 0.731 nan 8.370 nan 0.000 0.492 70 E N 1.040 121.232 120.200 -0.015 0.000 2.070 70 E HA -0.283 4.067 4.350 -0.000 0.000 0.197 70 E C 1.233 177.771 176.600 -0.104 0.000 1.004 70 E CA 0.930 57.297 56.400 -0.056 0.000 0.805 70 E CB -0.510 29.175 29.700 -0.025 0.000 0.744 70 E HN 0.090 nan 8.360 nan 0.000 0.451 71 N N 0.870 119.527 118.700 -0.072 0.000 2.453 71 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 71 N C 0.882 176.323 175.510 -0.114 0.000 1.041 71 N CA 1.267 54.273 53.050 -0.074 0.000 0.900 71 N CB -0.060 38.405 38.487 -0.038 0.000 0.961 71 N HN 0.267 nan 8.380 nan 0.000 0.443 72 D N 0.874 121.179 120.400 -0.159 0.000 2.162 72 D HA 0.051 4.691 4.640 -0.000 0.000 0.205 72 D C 1.960 177.892 176.300 -0.614 0.000 0.964 72 D CA 0.659 54.533 54.000 -0.210 0.000 0.847 72 D CB -0.275 40.519 40.800 -0.010 0.000 0.988 72 D HN 0.123 nan 8.370 nan 0.000 0.480 73 A N 1.231 123.493 122.820 -0.929 0.000 1.908 73 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 73 A C 2.121 179.436 177.584 -0.447 0.000 1.181 73 A CA 0.903 52.271 52.037 -1.115 0.000 0.627 73 A CB -0.716 17.928 19.000 -0.593 0.000 0.818 73 A HN 0.162 nan 8.150 nan 0.000 0.445 74 L N 0.294 121.368 121.223 -0.248 0.000 1.990 74 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 74 L C 2.265 179.107 176.870 -0.046 0.000 1.072 74 L CA 2.121 56.909 54.840 -0.087 0.000 0.755 74 L CB -1.659 40.371 42.059 -0.048 0.000 0.889 74 L HN 0.457 nan 8.230 nan 0.000 0.432 75 N N 0.104 118.759 118.700 -0.075 0.000 2.069 75 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 75 N C 1.813 177.317 175.510 -0.010 0.000 1.031 75 N CA 1.669 54.707 53.050 -0.020 0.000 0.852 75 N CB -0.245 38.231 38.487 -0.019 0.000 1.018 75 N HN 0.343 nan 8.380 nan 0.000 0.423 76 A N 1.437 124.228 122.820 -0.049 0.000 1.908 76 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 76 A C 2.455 180.040 177.584 0.002 0.000 1.181 76 A CA 1.030 53.081 52.037 0.025 0.000 0.627 76 A CB -0.748 18.338 19.000 0.143 0.000 0.818 76 A HN 0.218 nan 8.150 nan 0.000 0.445 77 L N -1.041 120.162 121.223 -0.035 0.000 2.027 77 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 77 L C 2.669 179.479 176.870 -0.100 0.000 1.074 77 L CA 1.792 56.596 54.840 -0.060 0.000 0.745 77 L CB -0.536 41.493 42.059 -0.050 0.000 0.898 77 L HN 0.610 nan 8.230 nan 0.000 0.433 78 E N 0.588 120.806 120.200 0.030 0.000 2.085 78 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 78 E C 2.166 178.781 176.600 0.025 0.000 0.994 78 E CA 1.778 58.262 56.400 0.139 0.000 0.801 78 E CB 0.118 29.995 29.700 0.295 0.000 0.743 78 E HN 0.521 nan 8.360 nan 0.000 0.453 79 E N -0.015 120.194 120.200 0.015 0.000 2.106 79 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 79 E C 1.982 178.566 176.600 -0.027 0.000 0.984 79 E CA 1.607 58.011 56.400 0.007 0.000 0.806 79 E CB -1.155 28.557 29.700 0.019 0.000 0.750 79 E HN 0.370 nan 8.360 nan 0.000 0.458 80 T N -0.001 114.521 114.554 -0.054 0.000 2.857 80 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 80 T C 2.092 176.721 174.700 -0.119 0.000 1.048 80 T CA 1.388 63.445 62.100 -0.072 0.000 1.139 80 T CB -0.221 68.605 68.868 -0.071 0.000 0.874 80 T HN 0.313 nan 8.240 nan 0.000 0.455 81 M N 1.450 120.933 119.600 -0.196 0.000 2.080 81 M HA -0.013 4.467 4.480 -0.000 0.000 0.260 81 M C 2.061 178.274 176.300 -0.144 0.000 1.068 81 M CA 1.643 56.779 55.300 -0.275 0.000 1.109 81 M CB -0.272 31.968 32.600 -0.600 0.000 1.342 81 M HN 0.042 nan 8.290 nan 0.000 0.405 82 K N -1.478 118.874 120.400 -0.080 0.000 1.991 82 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 82 K C 2.203 178.786 176.600 -0.028 0.000 1.045 82 K CA 1.600 57.873 56.287 -0.023 0.000 0.937 82 K CB -0.519 31.989 32.500 0.013 0.000 0.720 82 K HN 0.344 nan 8.250 nan 0.000 0.438 83 S N 0.980 116.662 115.700 -0.030 0.000 2.372 83 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 83 S C 1.323 175.903 174.600 -0.034 0.000 1.044 83 S CA 1.597 59.782 58.200 -0.026 0.000 1.050 83 S CB -0.323 62.863 63.200 -0.024 0.000 0.901 83 S HN 0.342 nan 8.310 nan 0.000 0.447 84 E N 0.888 121.055 120.200 -0.054 0.000 2.403 84 E HA 0.132 4.482 4.350 -0.000 0.000 0.187 84 E C 0.097 176.661 176.600 -0.060 0.000 1.073 84 E CA -0.080 56.283 56.400 -0.062 0.000 0.888 84 E CB -0.275 29.373 29.700 -0.086 0.000 1.035 84 E HN 0.503 nan 8.360 nan 0.000 0.471 85 R N 0.427 120.900 120.500 -0.045 0.000 3.301 85 R HA -0.207 4.133 4.340 -0.000 0.000 0.249 85 R C 0.846 177.119 176.300 -0.045 0.000 0.964 85 R CA 0.253 56.333 56.100 -0.033 0.000 0.653 85 R CB -2.124 28.164 30.300 -0.019 0.000 1.043 85 R HN 0.262 nan 8.270 nan 0.000 0.454 86 L N -1.668 119.511 121.223 -0.073 0.000 2.200 86 L HA 0.227 4.567 4.340 -0.000 0.000 0.200 86 L C 1.406 178.237 176.870 -0.064 0.000 1.072 86 L CA 1.115 55.901 54.840 -0.090 0.000 0.787 86 L CB 0.136 42.107 42.059 -0.146 0.000 0.957 86 L HN 0.460 nan 8.230 nan 0.000 0.459 87 G N -0.932 107.832 108.800 -0.060 0.000 2.548 87 G HA2 0.504 4.464 3.960 -0.000 0.000 0.301 87 G HA3 0.504 4.464 3.960 -0.000 0.000 0.301 87 G C -1.695 173.273 174.900 0.114 0.000 1.349 87 G CA -0.459 44.654 45.100 0.022 0.000 0.792 87 G HN -0.036 nan 8.290 nan 0.000 0.481 88 E N 0.000 120.328 120.200 0.213 0.000 2.725 88 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 88 E CA 0.000 56.544 56.400 0.240 0.000 0.976 88 E CB 0.000 29.767 29.700 0.111 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440