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 1a9n_1_D DATA FIRST_RESID 6 DATA SEQUENCE IRPNHTIYIN NMNDKIKKEE LKRSLYALFS QFGHVVDIVA LKTMKMRGQA DATA SEQUENCE FVIFKELGSS TNALRQLQGF PFYGKPMRIQ YAKTDSDIIS KMR 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.113 176.117 -0.007 0.000 1.063 6 I CA 0.000 61.318 61.300 0.030 0.000 1.566 6 I CB 0.000 38.050 38.000 0.084 0.000 1.214 7 R N 3.684 124.132 120.500 -0.087 0.000 2.637 7 R HA 0.595 4.935 4.340 -0.000 0.000 0.269 7 R C -2.641 173.335 176.300 -0.539 0.000 1.089 7 R CA -1.664 54.309 56.100 -0.212 0.000 1.177 7 R CB -0.317 29.893 30.300 -0.149 0.000 1.091 7 R HN 0.044 nan 8.270 nan 0.000 0.540 8 P HA -0.048 nan 4.420 nan 0.000 0.266 8 P C -0.850 176.027 177.300 -0.706 0.000 1.193 8 P CA 0.306 62.541 63.100 -1.440 0.000 0.770 8 P CB 0.425 31.726 31.700 -0.665 0.000 0.836 9 N N 0.425 118.853 118.700 -0.454 0.000 2.494 9 N HA 0.153 4.893 4.740 -0.000 0.000 0.270 9 N C 0.456 176.081 175.510 0.192 0.000 1.285 9 N CA -0.450 52.619 53.050 0.031 0.000 0.812 9 N CB 0.670 39.242 38.487 0.141 0.000 1.557 9 N HN 0.266 nan 8.380 nan 0.000 0.487 10 H N -0.208 118.927 119.070 0.109 0.000 2.389 10 H HA 0.126 4.682 4.556 -0.000 0.000 0.299 10 H C 0.059 175.526 175.328 0.231 0.000 1.081 10 H CA 1.461 57.602 56.048 0.154 0.000 1.345 10 H CB 0.259 30.087 29.762 0.110 0.000 1.393 10 H HN 0.355 nan 8.280 nan 0.000 0.520 11 T N 2.120 116.868 114.554 0.323 0.000 2.867 11 T HA 0.481 4.831 4.350 -0.000 0.000 0.282 11 T C 0.289 175.147 174.700 0.263 0.000 1.000 11 T CA -0.719 61.540 62.100 0.266 0.000 1.042 11 T CB 1.384 70.407 68.868 0.258 0.000 0.973 11 T HN 0.207 nan 8.240 nan 0.000 0.465 12 I N 0.112 120.781 120.570 0.165 0.000 2.603 12 I HA 0.695 4.865 4.170 -0.000 0.000 0.300 12 I C -1.200 174.901 176.117 -0.027 0.000 1.017 12 I CA -1.477 59.856 61.300 0.056 0.000 1.098 12 I CB 1.627 39.585 38.000 -0.070 0.000 1.279 12 I HN 0.566 nan 8.210 nan 0.000 0.437 13 Y N 5.724 125.885 120.300 -0.231 0.000 2.331 13 Y HA 0.736 5.286 4.550 -0.000 0.000 0.338 13 Y C -1.151 174.561 175.900 -0.314 0.000 0.976 13 Y CA -0.737 57.082 58.100 -0.469 0.000 1.137 13 Y CB 1.211 39.402 38.460 -0.448 0.000 1.172 13 Y HN 0.534 nan 8.280 nan 0.000 0.478 14 I N 7.008 127.106 120.570 -0.786 0.000 2.493 14 I HA 0.423 4.593 4.170 -0.000 0.000 0.298 14 I C -0.950 174.688 176.117 -0.798 0.000 0.998 14 I CA -0.705 60.256 61.300 -0.566 0.000 1.137 14 I CB 1.702 39.533 38.000 -0.281 0.000 1.310 14 I HN 0.783 nan 8.210 nan 0.000 0.445 15 N N 3.225 121.628 118.700 -0.495 0.000 2.732 15 N HA 0.389 5.128 4.740 -0.000 0.000 0.259 15 N C -0.368 175.070 175.510 -0.120 0.000 1.402 15 N CA -1.001 51.841 53.050 -0.348 0.000 0.829 15 N CB 0.935 39.242 38.487 -0.300 0.000 1.495 15 N HN 0.554 nan 8.380 nan 0.000 0.511 16 N N -1.998 116.673 118.700 -0.048 0.000 2.926 16 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 16 N C -1.472 174.063 175.510 0.042 0.000 1.100 16 N CA 0.784 53.838 53.050 0.006 0.000 0.777 16 N CB -1.327 37.169 38.487 0.014 0.000 1.112 16 N HN 0.707 nan 8.380 nan 0.000 0.552 17 M N 0.121 119.748 119.600 0.045 0.000 2.409 17 M HA 0.282 4.762 4.480 -0.000 0.000 0.329 17 M C 0.632 176.975 176.300 0.071 0.000 1.180 17 M CA -0.797 54.573 55.300 0.117 0.000 1.053 17 M CB 0.910 33.610 32.600 0.167 0.000 1.586 17 M HN 0.133 nan 8.290 nan 0.000 0.461 18 N N 2.555 121.300 118.700 0.075 0.000 2.418 18 N HA -0.072 4.668 4.740 -0.000 0.000 0.277 18 N C -0.174 175.315 175.510 -0.034 0.000 1.317 18 N CA 0.181 53.237 53.050 0.010 0.000 0.922 18 N CB 0.285 38.771 38.487 -0.001 0.000 1.194 18 N HN 0.531 nan 8.380 nan 0.000 0.485 19 D N 2.654 123.042 120.400 -0.020 0.000 2.338 19 D HA -0.060 4.580 4.640 -0.000 0.000 0.239 19 D C 0.533 176.806 176.300 -0.045 0.000 1.095 19 D CA 0.758 54.742 54.000 -0.027 0.000 0.888 19 D CB 0.129 40.926 40.800 -0.006 0.000 0.899 19 D HN 0.490 nan 8.370 nan 0.000 0.525 20 K N -0.023 120.338 120.400 -0.065 0.000 2.323 20 K HA 0.089 4.409 4.320 -0.000 0.000 0.197 20 K C 0.574 177.113 176.600 -0.103 0.000 1.043 20 K CA -0.223 56.025 56.287 -0.065 0.000 0.997 20 K CB 0.576 33.048 32.500 -0.048 0.000 0.807 20 K HN 0.189 nan 8.250 nan 0.000 0.497 21 I N 3.111 123.571 120.570 -0.183 0.000 2.710 21 I HA -0.031 4.139 4.170 -0.000 0.000 0.286 21 I C 0.515 176.541 176.117 -0.152 0.000 1.181 21 I CA 0.024 61.169 61.300 -0.259 0.000 1.430 21 I CB -0.114 37.546 38.000 -0.566 0.000 1.367 21 I HN -0.015 nan 8.210 nan 0.000 0.577 22 K N 4.880 125.214 120.400 -0.109 0.000 2.414 22 K HA -0.048 4.272 4.320 -0.000 0.000 0.272 22 K C 1.166 177.736 176.600 -0.049 0.000 0.993 22 K CA -0.113 56.139 56.287 -0.059 0.000 0.964 22 K CB 0.792 33.271 32.500 -0.036 0.000 0.925 22 K HN 0.423 nan 8.250 nan 0.000 0.487 23 K N 2.136 122.522 120.400 -0.023 0.000 2.034 23 K HA -0.261 4.059 4.320 -0.000 0.000 0.214 23 K C 1.263 177.868 176.600 0.009 0.000 1.051 23 K CA 1.791 58.076 56.287 -0.003 0.000 0.931 23 K CB 0.151 32.654 32.500 0.006 0.000 0.715 23 K HN 0.489 nan 8.250 nan 0.000 0.446 24 E N 0.297 120.501 120.200 0.006 0.000 2.204 24 E HA -0.204 4.145 4.350 -0.000 0.000 0.195 24 E C 1.859 178.477 176.600 0.031 0.000 0.990 24 E CA 1.003 57.413 56.400 0.016 0.000 0.821 24 E CB -0.029 29.676 29.700 0.009 0.000 0.750 24 E HN 0.526 nan 8.360 nan 0.000 0.477 25 E N 0.403 120.614 120.200 0.018 0.000 2.112 25 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 25 E C 2.115 178.753 176.600 0.065 0.000 0.979 25 E CA 0.183 56.605 56.400 0.037 0.000 0.814 25 E CB 0.064 29.762 29.700 -0.003 0.000 0.762 25 E HN 0.072 nan 8.360 nan 0.000 0.460 26 L N 1.617 122.847 121.223 0.012 0.000 2.046 26 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 26 L C 2.011 179.004 176.870 0.204 0.000 1.077 26 L CA 1.836 56.723 54.840 0.079 0.000 0.747 26 L CB -0.220 41.861 42.059 0.037 0.000 0.896 26 L HN -0.046 nan 8.230 nan 0.000 0.432 27 K N -0.751 119.731 120.400 0.138 0.000 2.001 27 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 27 K C 2.297 179.016 176.600 0.199 0.000 1.048 27 K CA 1.611 57.987 56.287 0.149 0.000 0.932 27 K CB -0.328 32.219 32.500 0.079 0.000 0.715 27 K HN 0.287 nan 8.250 nan 0.000 0.437 28 R N 1.049 121.645 120.500 0.160 0.000 2.096 28 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 28 R C 2.258 178.728 176.300 0.283 0.000 1.139 28 R CA 2.110 58.326 56.100 0.192 0.000 0.952 28 R CB -0.189 30.189 30.300 0.131 0.000 0.854 28 R HN 0.036 nan 8.270 nan 0.000 0.436 29 S N 0.787 116.674 115.700 0.311 0.000 2.368 29 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 29 S C 1.879 176.759 174.600 0.467 0.000 1.030 29 S CA 1.192 59.635 58.200 0.404 0.000 0.999 29 S CB -0.177 63.339 63.200 0.525 0.000 0.844 29 S HN 0.290 nan 8.310 nan 0.000 0.459 30 L N -0.305 121.206 121.223 0.480 0.000 2.017 30 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 30 L C 2.340 179.434 176.870 0.373 0.000 1.073 30 L CA 1.641 56.704 54.840 0.372 0.000 0.745 30 L CB -0.571 41.690 42.059 0.336 0.000 0.894 30 L HN 0.331 nan 8.230 nan 0.000 0.432 31 Y N 0.646 121.068 120.300 0.203 0.000 2.097 31 Y HA -0.344 4.206 4.550 -0.000 0.000 0.282 31 Y C 2.494 178.483 175.900 0.148 0.000 1.152 31 Y CA 1.581 59.773 58.100 0.153 0.000 1.136 31 Y CB -0.415 38.108 38.460 0.105 0.000 0.975 31 Y HN 0.130 nan 8.280 nan 0.000 0.498 32 A N -0.085 122.830 122.820 0.157 0.000 1.902 32 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 32 A C 2.228 179.785 177.584 -0.045 0.000 1.181 32 A CA 1.801 53.858 52.037 0.033 0.000 0.623 32 A CB -1.301 17.766 19.000 0.110 0.000 0.818 32 A HN 0.582 nan 8.150 nan 0.000 0.443 33 L N -1.691 119.502 121.223 -0.051 0.000 2.017 33 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 33 L C 1.928 178.606 176.870 -0.321 0.000 1.073 33 L CA 1.985 56.667 54.840 -0.262 0.000 0.745 33 L CB -0.569 41.208 42.059 -0.470 0.000 0.894 33 L HN 0.302 nan 8.230 nan 0.000 0.432 34 F N -0.306 119.651 119.950 0.011 0.000 2.748 34 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 34 F C 2.585 178.470 175.800 0.142 0.000 1.154 34 F CA 0.743 58.849 58.000 0.177 0.000 1.446 34 F CB -0.911 38.171 39.000 0.137 0.000 1.112 34 F HN 0.290 nan 8.300 nan 0.000 0.584 35 S N 0.086 115.806 115.700 0.033 0.000 2.453 35 S HA -0.232 4.238 4.470 -0.000 0.000 0.231 35 S C 1.890 176.462 174.600 -0.046 0.000 1.005 35 S CA 0.820 58.980 58.200 -0.067 0.000 0.949 35 S CB -0.832 62.198 63.200 -0.282 0.000 0.774 35 S HN 0.677 nan 8.310 nan 0.000 0.510 36 Q N 0.016 119.705 119.800 -0.186 0.000 2.364 36 Q HA -0.057 4.283 4.340 -0.000 0.000 0.209 36 Q C 1.010 176.746 176.000 -0.440 0.000 0.977 36 Q CA 1.143 56.721 55.803 -0.375 0.000 0.885 36 Q CB -0.587 27.792 28.738 -0.599 0.000 0.941 36 Q HN 0.651 nan 8.270 nan 0.000 0.464 37 F N 0.206 120.193 119.950 0.062 0.000 2.717 37 F HA 0.473 5.000 4.527 -0.000 0.000 0.295 37 F C 1.184 177.010 175.800 0.042 0.000 1.117 37 F CA 0.442 58.458 58.000 0.027 0.000 1.361 37 F CB 1.250 40.242 39.000 -0.014 0.000 1.112 37 F HN 0.232 nan 8.300 nan 0.000 0.594 38 G N -1.501 107.485 108.800 0.310 0.000 2.315 38 G HA2 0.191 4.151 3.960 -0.000 0.000 0.294 38 G HA3 0.191 4.151 3.960 -0.000 0.000 0.294 38 G C -1.994 173.134 174.900 0.380 0.000 1.300 38 G CA -1.009 44.264 45.100 0.289 0.000 0.843 38 G HN -0.045 nan 8.290 nan 0.000 0.527 39 H N -0.537 118.666 119.070 0.221 0.000 2.683 39 H HA 0.589 5.145 4.556 -0.000 0.000 0.339 39 H C -0.078 175.355 175.328 0.174 0.000 1.081 39 H CA -0.107 56.039 56.048 0.164 0.000 1.432 39 H CB 1.224 31.069 29.762 0.137 0.000 1.462 39 H HN 0.313 nan 8.280 nan 0.000 0.557 40 V N 7.035 126.877 119.914 -0.120 0.000 2.370 40 V HA 0.069 4.189 4.120 -0.000 0.000 0.279 40 V C 1.006 176.849 176.094 -0.419 0.000 1.029 40 V CA -0.348 61.773 62.300 -0.299 0.000 0.870 40 V CB 1.357 33.065 31.823 -0.190 0.000 0.984 40 V HN 0.756 nan 8.190 nan 0.000 0.451 41 V N 3.123 122.830 119.914 -0.344 0.000 2.535 41 V HA 0.097 4.217 4.120 -0.000 0.000 0.246 41 V C 0.495 176.516 176.094 -0.121 0.000 1.045 41 V CA 1.459 63.611 62.300 -0.245 0.000 1.058 41 V CB 0.005 31.753 31.823 -0.125 0.000 0.689 41 V HN 0.999 nan 8.190 nan 0.000 0.461 42 D N -2.319 118.017 120.400 -0.106 0.000 2.653 42 D HA 0.468 5.108 4.640 -0.000 0.000 0.258 42 D C -1.540 174.728 176.300 -0.054 0.000 1.252 42 D CA -0.390 53.572 54.000 -0.064 0.000 0.777 42 D CB 1.672 42.443 40.800 -0.049 0.000 1.339 42 D HN 0.016 nan 8.370 nan 0.000 0.422 43 I N 1.334 121.892 120.570 -0.019 0.000 2.512 43 I HA 0.417 4.587 4.170 -0.000 0.000 0.287 43 I C -0.760 175.382 176.117 0.041 0.000 1.069 43 I CA -1.071 60.237 61.300 0.014 0.000 1.056 43 I CB 2.030 40.053 38.000 0.040 0.000 1.229 43 I HN 0.065 nan 8.210 nan 0.000 0.429 44 V N 4.864 124.834 119.914 0.092 0.000 2.417 44 V HA 0.860 4.980 4.120 -0.000 0.000 0.291 44 V C 0.052 176.245 176.094 0.165 0.000 1.024 44 V CA -0.358 62.002 62.300 0.099 0.000 0.861 44 V CB 1.489 33.344 31.823 0.053 0.000 0.985 44 V HN 0.879 nan 8.190 nan 0.000 0.436 45 A N 5.710 128.598 122.820 0.112 0.000 2.480 45 A HA 0.829 5.149 4.320 -0.000 0.000 0.289 45 A C -1.521 176.110 177.584 0.078 0.000 1.044 45 A CA -0.331 51.774 52.037 0.113 0.000 0.761 45 A CB 1.058 20.111 19.000 0.089 0.000 1.289 45 A HN 0.642 nan 8.150 nan 0.000 0.401 46 L N 1.776 123.049 121.223 0.084 0.000 2.333 46 L HA 0.615 4.955 4.340 -0.000 0.000 0.269 46 L C 1.038 177.938 176.870 0.049 0.000 1.010 46 L CA -0.449 54.426 54.840 0.058 0.000 0.818 46 L CB 1.784 43.880 42.059 0.061 0.000 1.306 46 L HN 0.634 nan 8.230 nan 0.000 0.430 47 K N 0.118 120.538 120.400 0.033 0.000 2.372 47 K HA 0.156 4.475 4.320 -0.000 0.000 0.200 47 K C 0.325 176.940 176.600 0.026 0.000 1.022 47 K CA 0.042 56.344 56.287 0.025 0.000 1.125 47 K CB 0.000 32.508 32.500 0.013 0.000 0.855 47 K HN 0.879 nan 8.250 nan 0.000 0.524 48 T N -0.897 113.676 114.554 0.032 0.000 2.724 48 T HA -0.017 4.333 4.350 -0.000 0.000 0.324 48 T C 1.619 176.339 174.700 0.033 0.000 1.071 48 T CA -0.248 61.870 62.100 0.030 0.000 1.061 48 T CB 0.607 69.495 68.868 0.033 0.000 0.990 48 T HN -0.198 nan 8.240 nan 0.000 0.543 49 M N 0.409 120.027 119.600 0.029 0.000 2.080 49 M HA -0.028 4.451 4.480 -0.000 0.000 0.260 49 M C 2.286 178.610 176.300 0.040 0.000 1.068 49 M CA 1.789 57.106 55.300 0.030 0.000 1.109 49 M CB -1.504 31.111 32.600 0.025 0.000 1.342 49 M HN 0.898 nan 8.290 nan 0.000 0.405 50 K N -0.514 119.914 120.400 0.046 0.000 2.002 50 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 50 K C 1.673 178.323 176.600 0.084 0.000 1.048 50 K CA 1.259 57.583 56.287 0.061 0.000 0.930 50 K CB 0.095 32.630 32.500 0.057 0.000 0.714 50 K HN 0.144 nan 8.250 nan 0.000 0.438 51 M N 1.912 121.564 119.600 0.087 0.000 2.556 51 M HA 0.013 4.493 4.480 -0.000 0.000 0.245 51 M C 0.188 176.539 176.300 0.085 0.000 1.128 51 M CA 0.433 55.802 55.300 0.115 0.000 1.069 51 M CB -0.580 32.098 32.600 0.129 0.000 1.469 51 M HN 0.130 nan 8.290 nan 0.000 0.494 52 R N 0.412 120.947 120.500 0.058 0.000 2.758 52 R HA 0.263 4.602 4.340 -0.000 0.000 0.263 52 R C 0.983 177.302 176.300 0.031 0.000 1.010 52 R CA 0.894 57.017 56.100 0.038 0.000 1.114 52 R CB -0.425 29.892 30.300 0.027 0.000 0.985 52 R HN 0.354 nan 8.270 nan 0.000 0.439 53 G N 0.545 109.355 108.800 0.016 0.000 2.184 53 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 53 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 53 G C -0.186 174.685 174.900 -0.047 0.000 0.975 53 G CA 0.721 45.822 45.100 0.001 0.000 0.642 53 G HN 0.678 nan 8.290 nan 0.000 0.536 54 Q N -0.860 118.907 119.800 -0.056 0.000 2.458 54 Q HA 0.854 5.194 4.340 -0.000 0.000 0.282 54 Q C -0.214 175.719 176.000 -0.113 0.000 1.106 54 Q CA -0.113 55.583 55.803 -0.178 0.000 0.814 54 Q CB 2.415 31.113 28.738 -0.067 0.000 1.425 54 Q HN 1.308 nan 8.270 nan 0.000 0.437 55 A N 0.712 123.372 122.820 -0.267 0.000 2.590 55 A HA 0.662 4.982 4.320 -0.000 0.000 0.296 55 A C -2.071 175.367 177.584 -0.245 0.000 1.050 55 A CA -0.632 51.352 52.037 -0.088 0.000 0.697 55 A CB 0.780 19.768 19.000 -0.021 0.000 1.277 55 A HN 0.491 nan 8.150 nan 0.000 0.411 56 F N 0.823 120.761 119.950 -0.021 0.000 2.458 56 F HA 0.612 5.139 4.527 -0.000 0.000 0.336 56 F C 0.117 175.859 175.800 -0.096 0.000 1.114 56 F CA -0.639 57.352 58.000 -0.017 0.000 0.987 56 F CB 2.369 41.392 39.000 0.037 0.000 1.130 56 F HN 0.291 nan 8.300 nan 0.000 0.458 57 V N 5.456 125.340 119.914 -0.051 0.000 2.376 57 V HA 0.398 4.518 4.120 -0.000 0.000 0.287 57 V C -0.158 175.779 176.094 -0.260 0.000 1.015 57 V CA -0.690 61.454 62.300 -0.259 0.000 0.834 57 V CB 1.496 32.964 31.823 -0.592 0.000 1.001 57 V HN 0.529 nan 8.190 nan 0.000 0.428 58 I N 5.585 126.025 120.570 -0.217 0.000 2.315 58 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 58 I C -0.536 175.439 176.117 -0.236 0.000 1.006 58 I CA -0.026 61.211 61.300 -0.104 0.000 1.265 58 I CB 0.852 38.841 38.000 -0.018 0.000 1.387 58 I HN 0.370 nan 8.210 nan 0.000 0.475 59 F N 4.270 124.242 119.950 0.036 0.000 2.432 59 F HA 0.453 4.979 4.527 -0.000 0.000 0.329 59 F C 1.369 177.237 175.800 0.114 0.000 1.076 59 F CA -0.385 57.633 58.000 0.029 0.000 1.018 59 F CB 1.258 40.255 39.000 -0.005 0.000 1.201 59 F HN 0.529 nan 8.300 nan 0.000 0.489 60 K N 0.843 121.416 120.400 0.287 0.000 2.031 60 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 60 K C 0.492 177.262 176.600 0.283 0.000 1.049 60 K CA 1.193 57.640 56.287 0.267 0.000 0.939 60 K CB -0.522 32.106 32.500 0.213 0.000 0.717 60 K HN 0.586 nan 8.250 nan 0.000 0.438 61 E N 0.328 120.631 120.200 0.172 0.000 2.249 61 E HA 0.206 4.556 4.350 -0.000 0.000 0.280 61 E C 0.973 177.452 176.600 -0.202 0.000 1.016 61 E CA -0.529 55.880 56.400 0.015 0.000 0.830 61 E CB 1.720 31.436 29.700 0.026 0.000 1.081 61 E HN 0.180 nan 8.360 nan 0.000 0.395 62 L N 3.823 124.801 121.223 -0.408 0.000 2.056 62 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 62 L C 1.802 178.519 176.870 -0.254 0.000 1.078 62 L CA 2.483 57.034 54.840 -0.481 0.000 0.749 62 L CB -1.051 40.712 42.059 -0.493 0.000 0.901 62 L HN 0.688 nan 8.230 nan 0.000 0.433 63 G N -1.097 107.599 108.800 -0.173 0.000 2.469 63 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 63 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 63 G C 1.591 176.368 174.900 -0.206 0.000 1.150 63 G CA 1.014 46.032 45.100 -0.135 0.000 0.763 63 G HN 0.492 nan 8.290 nan 0.000 0.561 64 S N 0.222 115.769 115.700 -0.255 0.000 2.368 64 S HA -0.219 4.251 4.470 -0.000 0.000 0.226 64 S C 2.611 176.697 174.600 -0.858 0.000 1.044 64 S CA 1.748 59.695 58.200 -0.421 0.000 1.062 64 S CB -0.485 62.500 63.200 -0.358 0.000 0.931 64 S HN 0.502 nan 8.310 nan 0.000 0.440 65 S N 0.498 115.662 115.700 -0.894 0.000 2.353 65 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 65 S C 2.019 176.367 174.600 -0.421 0.000 1.035 65 S CA 2.106 59.858 58.200 -0.746 0.000 1.025 65 S CB -0.936 62.152 63.200 -0.187 0.000 0.902 65 S HN 0.604 nan 8.310 nan 0.000 0.440 66 T N 2.213 116.645 114.554 -0.203 0.000 2.665 66 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 66 T C 1.601 176.154 174.700 -0.245 0.000 1.035 66 T CA 1.997 64.037 62.100 -0.099 0.000 1.151 66 T CB -0.846 68.028 68.868 0.010 0.000 0.862 66 T HN 0.625 nan 8.240 nan 0.000 0.438 67 N N 1.175 119.695 118.700 -0.300 0.000 2.120 67 N HA -0.025 4.715 4.740 -0.000 0.000 0.188 67 N C 2.175 177.271 175.510 -0.689 0.000 1.024 67 N CA 1.029 53.876 53.050 -0.338 0.000 0.852 67 N CB -0.280 38.098 38.487 -0.182 0.000 1.003 67 N HN 0.384 nan 8.380 nan 0.000 0.424 68 A N 1.301 123.543 122.820 -0.963 0.000 1.851 68 A HA -0.161 4.158 4.320 -0.000 0.000 0.216 68 A C 2.199 179.465 177.584 -0.531 0.000 1.195 68 A CA 1.238 52.606 52.037 -1.115 0.000 0.622 68 A CB -1.057 17.590 19.000 -0.588 0.000 0.831 68 A HN 0.302 nan 8.150 nan 0.000 0.444 69 L N -0.143 120.840 121.223 -0.399 0.000 1.997 69 L HA -0.273 4.067 4.340 -0.000 0.000 0.216 69 L C 2.723 179.457 176.870 -0.228 0.000 1.074 69 L CA 2.387 57.042 54.840 -0.308 0.000 0.763 69 L CB -0.353 41.434 42.059 -0.452 0.000 0.890 69 L HN 0.394 nan 8.230 nan 0.000 0.434 70 R N -1.066 119.300 120.500 -0.224 0.000 2.073 70 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 70 R C 2.231 178.473 176.300 -0.097 0.000 1.134 70 R CA 1.595 57.616 56.100 -0.132 0.000 0.952 70 R CB -0.594 29.645 30.300 -0.101 0.000 0.850 70 R HN 0.547 nan 8.270 nan 0.000 0.433 71 Q N 0.478 120.195 119.800 -0.138 0.000 2.172 71 Q HA -0.010 4.330 4.340 -0.000 0.000 0.200 71 Q C 1.707 177.712 176.000 0.009 0.000 0.964 71 Q CA 0.969 56.755 55.803 -0.029 0.000 0.855 71 Q CB 0.228 29.012 28.738 0.076 0.000 0.918 71 Q HN 0.387 nan 8.270 nan 0.000 0.444 72 L N 1.017 122.208 121.223 -0.053 0.000 2.872 72 L HA 0.182 4.522 4.340 -0.000 0.000 0.245 72 L C 0.341 177.250 176.870 0.066 0.000 1.211 72 L CA -0.353 54.491 54.840 0.007 0.000 1.013 72 L CB 0.319 42.325 42.059 -0.088 0.000 1.326 72 L HN 0.023 nan 8.230 nan 0.000 0.525 73 Q N 1.078 120.897 119.800 0.030 0.000 2.311 73 Q HA 0.280 4.619 4.340 -0.000 0.000 0.272 73 Q C 1.154 177.199 176.000 0.075 0.000 1.012 73 Q CA 1.048 56.869 55.803 0.031 0.000 0.891 73 Q CB 0.812 29.547 28.738 -0.006 0.000 1.201 73 Q HN 0.371 nan 8.270 nan 0.000 0.391 74 G N 3.883 112.730 108.800 0.078 0.000 2.249 74 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.273 74 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.273 74 G C -0.380 174.588 174.900 0.113 0.000 1.036 74 G CA 0.257 45.403 45.100 0.076 0.000 0.824 74 G HN 0.607 nan 8.290 nan 0.000 0.504 75 F N 1.623 121.581 119.950 0.014 0.000 2.438 75 F HA 0.565 5.091 4.527 -0.000 0.000 0.356 75 F C -1.777 174.062 175.800 0.065 0.000 1.099 75 F CA -2.822 55.192 58.000 0.023 0.000 1.185 75 F CB 1.144 40.141 39.000 -0.005 0.000 1.115 75 F HN -0.034 nan 8.300 nan 0.000 0.526 76 P HA 0.003 nan 4.420 nan 0.000 0.264 76 P C -1.164 175.924 177.300 -0.353 0.000 1.236 76 P CA 0.478 63.337 63.100 -0.401 0.000 0.811 76 P CB -0.266 31.176 31.700 -0.429 0.000 0.840 77 F N 4.882 124.764 119.950 -0.113 0.000 2.426 77 F HA 0.332 4.859 4.527 -0.000 0.000 0.348 77 F C 0.036 175.920 175.800 0.139 0.000 1.124 77 F CA -1.026 57.023 58.000 0.082 0.000 1.008 77 F CB 0.463 39.621 39.000 0.263 0.000 1.139 77 F HN 0.252 nan 8.300 nan 0.000 0.452 78 Y N 4.263 124.389 120.300 -0.289 0.000 3.108 78 Y HA -0.170 4.380 4.550 -0.000 0.000 0.208 78 Y C 1.426 177.254 175.900 -0.119 0.000 1.245 78 Y CA 1.130 59.079 58.100 -0.252 0.000 1.171 78 Y CB -1.218 37.029 38.460 -0.354 0.000 1.331 78 Y HN 1.074 nan 8.280 nan 0.000 0.534 79 G N -0.778 108.015 108.800 -0.012 0.000 2.179 79 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 79 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 79 G C 0.122 175.029 174.900 0.010 0.000 0.977 79 G CA 0.336 45.431 45.100 -0.008 0.000 0.641 79 G HN 0.470 nan 8.290 nan 0.000 0.533 80 K N 0.684 121.111 120.400 0.046 0.000 2.468 80 K HA 0.514 4.834 4.320 -0.000 0.000 0.252 80 K C -2.993 173.650 176.600 0.071 0.000 0.932 80 K CA -2.176 54.144 56.287 0.054 0.000 0.794 80 K CB 3.204 35.749 32.500 0.074 0.000 1.241 80 K HN -0.050 nan 8.250 nan 0.000 0.428 81 P HA 0.052 nan 4.420 nan 0.000 0.276 81 P C -0.750 176.596 177.300 0.077 0.000 1.264 81 P CA -0.224 62.901 63.100 0.042 0.000 0.769 81 P CB 0.276 31.987 31.700 0.019 0.000 0.840 82 M N 2.562 122.234 119.600 0.120 0.000 2.233 82 M HA 0.387 4.867 4.480 -0.000 0.000 0.350 82 M C 0.549 176.877 176.300 0.046 0.000 1.176 82 M CA -0.050 55.304 55.300 0.090 0.000 1.150 82 M CB 0.834 33.490 32.600 0.092 0.000 1.530 82 M HN 0.156 nan 8.290 nan 0.000 0.459 83 R N 3.093 123.596 120.500 0.004 0.000 2.265 83 R HA 0.681 5.021 4.340 -0.000 0.000 0.328 83 R C -1.738 174.532 176.300 -0.050 0.000 0.969 83 R CA -0.284 55.810 56.100 -0.011 0.000 0.832 83 R CB 0.655 30.953 30.300 -0.003 0.000 1.139 83 R HN 0.907 nan 8.270 nan 0.000 0.457 84 I N 3.284 123.829 120.570 -0.043 0.000 2.562 84 I HA 0.416 4.585 4.170 -0.000 0.000 0.301 84 I C -0.154 175.917 176.117 -0.076 0.000 1.003 84 I CA -0.855 60.397 61.300 -0.080 0.000 1.127 84 I CB 2.171 40.120 38.000 -0.086 0.000 1.304 84 I HN 0.629 nan 8.210 nan 0.000 0.446 85 Q N 2.445 122.206 119.800 -0.066 0.000 2.590 85 Q HA 0.453 4.792 4.340 -0.000 0.000 0.295 85 Q C -1.769 174.196 176.000 -0.059 0.000 0.973 85 Q CA -0.895 54.880 55.803 -0.046 0.000 0.768 85 Q CB 2.618 31.415 28.738 0.099 0.000 1.479 85 Q HN 0.353 nan 8.270 nan 0.000 0.419 86 Y N 0.512 120.835 120.300 0.038 0.000 2.304 86 Y HA 0.490 5.040 4.550 -0.000 0.000 0.327 86 Y C 0.591 176.530 175.900 0.065 0.000 1.209 86 Y CA -0.142 57.983 58.100 0.042 0.000 1.299 86 Y CB 0.862 39.336 38.460 0.023 0.000 1.249 86 Y HN 0.690 nan 8.280 nan 0.000 0.519 87 A N 2.993 125.979 122.820 0.277 0.000 2.366 87 A HA 0.154 4.474 4.320 -0.000 0.000 0.250 87 A C 1.167 178.842 177.584 0.152 0.000 1.099 87 A CA -0.223 51.958 52.037 0.240 0.000 0.794 87 A CB 0.367 19.580 19.000 0.356 0.000 1.056 87 A HN 0.959 nan 8.150 nan 0.000 0.499 88 K N -0.828 119.634 120.400 0.103 0.000 2.186 88 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 88 K C 0.834 177.460 176.600 0.044 0.000 1.052 88 K CA 1.477 57.791 56.287 0.046 0.000 0.965 88 K CB -0.054 32.450 32.500 0.006 0.000 0.746 88 K HN 0.922 nan 8.250 nan 0.000 0.457 89 T N -1.816 112.772 114.554 0.056 0.000 2.905 89 T HA 0.315 4.665 4.350 -0.000 0.000 0.283 89 T C -0.769 173.953 174.700 0.037 0.000 1.031 89 T CA -1.022 61.093 62.100 0.026 0.000 1.002 89 T CB 1.791 70.654 68.868 -0.007 0.000 1.200 89 T HN -0.220 nan 8.240 nan 0.000 0.560 90 D N 0.765 121.170 120.400 0.008 0.000 2.210 90 D HA 0.499 5.139 4.640 -0.000 0.000 0.249 90 D C -0.275 176.014 176.300 -0.018 0.000 1.062 90 D CA 0.047 54.050 54.000 0.006 0.000 0.891 90 D CB 1.155 41.945 40.800 -0.017 0.000 1.186 90 D HN 0.516 nan 8.370 nan 0.000 0.432 91 S N 1.669 117.362 115.700 -0.011 0.000 2.564 91 S HA -0.003 4.467 4.470 -0.000 0.000 0.278 91 S C 0.742 175.307 174.600 -0.058 0.000 1.333 91 S CA -0.710 57.462 58.200 -0.047 0.000 1.048 91 S CB 0.868 64.052 63.200 -0.027 0.000 0.900 91 S HN 0.416 nan 8.310 nan 0.000 0.505 92 D N 2.236 122.594 120.400 -0.070 0.000 2.154 92 D HA -0.173 4.467 4.640 -0.000 0.000 0.190 92 D C 1.720 177.988 176.300 -0.053 0.000 1.003 92 D CA 1.548 55.512 54.000 -0.060 0.000 0.849 92 D CB -0.324 40.438 40.800 -0.062 0.000 0.942 92 D HN 0.512 nan 8.370 nan 0.000 0.446 93 I N 0.819 121.358 120.570 -0.051 0.000 2.264 93 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 93 I C 2.328 178.413 176.117 -0.052 0.000 1.111 93 I CA 0.641 61.915 61.300 -0.044 0.000 1.382 93 I CB -0.232 37.746 38.000 -0.037 0.000 1.060 93 I HN 0.023 nan 8.210 nan 0.000 0.418 94 I N 0.112 120.641 120.570 -0.068 0.000 2.163 94 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 94 I C 2.581 178.635 176.117 -0.105 0.000 1.081 94 I CA 1.417 62.647 61.300 -0.117 0.000 1.353 94 I CB -1.286 36.609 38.000 -0.174 0.000 1.054 94 I HN 0.186 nan 8.210 nan 0.000 0.407 95 S N 0.612 116.263 115.700 -0.080 0.000 2.387 95 S HA -0.213 4.257 4.470 -0.000 0.000 0.230 95 S C 1.911 176.481 174.600 -0.050 0.000 1.035 95 S CA 1.432 59.594 58.200 -0.063 0.000 1.014 95 S CB -0.195 62.974 63.200 -0.051 0.000 0.836 95 S HN 0.440 nan 8.310 nan 0.000 0.466 96 K N 0.212 120.585 120.400 -0.045 0.000 2.305 96 K HA 0.214 4.534 4.320 -0.000 0.000 0.199 96 K C 2.067 178.648 176.600 -0.030 0.000 1.047 96 K CA 0.389 56.656 56.287 -0.033 0.000 0.976 96 K CB -0.075 32.408 32.500 -0.028 0.000 0.765 96 K HN 0.322 nan 8.250 nan 0.000 0.474 97 M N 0.509 120.086 119.600 -0.039 0.000 2.288 97 M HA -0.032 4.448 4.480 -0.000 0.000 0.266 97 M C 0.648 176.929 176.300 -0.032 0.000 1.072 97 M CA 0.975 56.257 55.300 -0.031 0.000 1.132 97 M CB 0.380 32.958 32.600 -0.036 0.000 1.386 97 M HN -0.093 nan 8.290 nan 0.000 0.432 98 R N 0.000 120.470 120.500 -0.049 0.000 2.786 98 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 98 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 98 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 98 R HN 0.000 nan 8.270 nan 0.000 0.535