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 1hz5_1_A DATA FIRST_RESID -7 DATA SEQUENCE MHHHHHHAME EVTIKANLIF ANGSTQTAEF KGTFEKATSE AYAYADTLKK DATA SEQUENCE DNGEWTVDVA DKGYTLNIKF AG 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 -7 M HA 0.000 nan 4.480 nan 0.000 0.000 -7 M C 0.000 176.086 176.300 -0.357 0.000 0.000 -7 M CA 0.000 55.078 55.300 -0.371 0.000 0.000 -7 M CB 0.000 32.230 32.600 -0.617 0.000 0.000 -6 H N -1.158 117.934 119.070 0.036 0.000 2.776 -6 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 -6 H C -0.201 175.121 175.328 -0.010 0.000 1.161 -6 H CA 1.467 57.512 56.048 -0.006 0.000 1.147 -6 H CB -3.059 26.683 29.762 -0.034 0.000 1.366 -6 H HN 0.892 nan 8.280 nan 0.000 0.397 -5 H N 0.942 119.989 119.070 -0.038 0.000 3.214 -5 H HA 0.182 4.737 4.556 -0.001 0.000 0.291 -5 H C 0.195 175.485 175.328 -0.063 0.000 0.926 -5 H CA 1.261 57.263 56.048 -0.078 0.000 1.409 -5 H CB 0.144 29.854 29.762 -0.085 0.000 1.406 -5 H HN 0.525 nan 8.280 nan 0.000 0.561 -4 H N 4.577 123.285 119.070 -0.605 0.000 2.934 -4 H HA 0.250 4.806 4.556 -0.000 0.000 0.340 -4 H C -1.204 173.808 175.328 -0.528 0.000 1.008 -4 H CA -0.795 54.958 56.048 -0.491 0.000 1.317 -4 H CB 0.356 29.917 29.762 -0.334 0.000 1.670 -4 H HN 0.717 nan 8.280 nan 0.000 0.516 -3 H N 4.055 122.760 119.070 -0.607 0.000 2.690 -3 H HA 0.105 4.661 4.556 -0.001 0.000 0.289 -3 H C -0.287 174.578 175.328 -0.771 0.000 1.089 -3 H CA -0.380 55.365 56.048 -0.506 0.000 1.299 -3 H CB 0.164 29.800 29.762 -0.211 0.000 1.405 -3 H HN 0.662 nan 8.280 nan 0.000 0.463 -2 H N 3.041 121.688 119.070 -0.704 0.000 2.610 -2 H HA 0.190 4.746 4.556 -0.001 0.000 0.336 -2 H C -0.675 174.291 175.328 -0.604 0.000 1.087 -2 H CA -0.006 55.722 56.048 -0.534 0.000 1.405 -2 H CB 0.338 29.986 29.762 -0.189 0.000 1.460 -2 H HN 0.627 nan 8.280 nan 0.000 0.538 -1 H N 2.805 121.424 119.070 -0.751 0.000 2.782 -1 H HA 0.378 4.934 4.556 -0.001 0.000 0.347 -1 H C 0.523 175.502 175.328 -0.581 0.000 1.038 -1 H CA -0.106 55.652 56.048 -0.483 0.000 1.255 -1 H CB 2.111 31.746 29.762 -0.211 0.000 1.623 -1 H HN 0.799 nan 8.280 nan 0.000 0.525 0 A N 3.016 125.694 122.820 -0.236 0.000 1.986 0 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 0 A C 1.555 179.144 177.584 0.009 0.000 1.171 0 A CA 1.497 53.506 52.037 -0.047 0.000 0.640 0 A CB -0.181 18.846 19.000 0.045 0.000 0.811 0 A HN 0.618 nan 8.150 nan 0.000 0.451 1 M N 0.651 120.260 119.600 0.015 0.000 2.495 1 M HA 0.075 4.555 4.480 -0.001 0.000 0.237 1 M C 0.527 176.850 176.300 0.039 0.000 1.131 1 M CA 0.032 55.350 55.300 0.029 0.000 1.032 1 M CB -1.033 31.577 32.600 0.017 0.000 1.513 1 M HN 0.671 nan 8.290 nan 0.000 0.488 2 E N 1.404 121.636 120.200 0.054 0.000 2.437 2 E HA 0.291 4.641 4.350 -0.001 0.000 0.263 2 E C -0.218 176.452 176.600 0.118 0.000 1.030 2 E CA 0.308 56.767 56.400 0.097 0.000 0.934 2 E CB 0.398 30.200 29.700 0.170 0.000 0.943 2 E HN 0.299 nan 8.360 nan 0.000 0.444 3 E N 2.416 122.686 120.200 0.117 0.000 2.216 3 E HA 0.496 4.845 4.350 -0.001 0.000 0.260 3 E C -0.657 176.030 176.600 0.144 0.000 0.880 3 E CA -0.409 56.058 56.400 0.111 0.000 0.765 3 E CB 1.527 31.267 29.700 0.067 0.000 1.174 3 E HN 0.780 nan 8.360 nan 0.000 0.417 4 V N -1.686 118.336 119.914 0.181 0.000 3.158 4 V HA 0.966 5.085 4.120 -0.001 0.000 0.311 4 V C -0.116 176.083 176.094 0.174 0.000 1.181 4 V CA -0.704 61.738 62.300 0.237 0.000 1.054 4 V CB 2.032 34.132 31.823 0.461 0.000 1.085 4 V HN 0.571 nan 8.190 nan 0.000 0.446 5 T N 3.578 118.249 114.554 0.194 0.000 2.812 5 T HA 0.663 5.012 4.350 -0.001 0.000 0.282 5 T C -0.717 174.089 174.700 0.178 0.000 0.990 5 T CA -0.179 61.997 62.100 0.127 0.000 0.960 5 T CB 1.054 69.961 68.868 0.065 0.000 0.948 5 T HN 0.604 nan 8.240 nan 0.000 0.438 6 I N 3.525 124.156 120.570 0.102 0.000 2.354 6 I HA 0.383 4.553 4.170 -0.001 0.000 0.292 6 I C 0.181 176.354 176.117 0.093 0.000 0.989 6 I CA -0.935 60.397 61.300 0.053 0.000 1.188 6 I CB 1.407 39.338 38.000 -0.115 0.000 1.342 6 I HN 0.499 nan 8.210 nan 0.000 0.457 7 K N 4.939 125.382 120.400 0.072 0.000 2.240 7 K HA 0.669 4.989 4.320 -0.001 0.000 0.271 7 K C -0.267 176.362 176.600 0.048 0.000 1.018 7 K CA -0.355 55.965 56.287 0.056 0.000 0.874 7 K CB 1.802 34.327 32.500 0.042 0.000 1.098 7 K HN 0.699 nan 8.250 nan 0.000 0.458 8 A N 3.849 126.726 122.820 0.095 0.000 2.256 8 A HA 0.317 4.637 4.320 -0.001 0.000 0.317 8 A C -0.801 176.821 177.584 0.062 0.000 1.318 8 A CA -0.904 51.173 52.037 0.066 0.000 0.894 8 A CB 0.206 19.306 19.000 0.167 0.000 1.165 8 A HN 0.669 nan 8.150 nan 0.000 0.525 9 N N 2.943 121.653 118.700 0.016 0.000 2.439 9 N HA 0.371 5.110 4.740 -0.001 0.000 0.249 9 N C -0.801 174.701 175.510 -0.014 0.000 1.003 9 N CA 0.024 53.083 53.050 0.015 0.000 0.942 9 N CB 1.264 39.756 38.487 0.008 0.000 1.115 9 N HN 0.590 nan 8.380 nan 0.000 0.505 10 L N 2.852 124.069 121.223 -0.009 0.000 2.307 10 L HA 0.597 4.936 4.340 -0.001 0.000 0.282 10 L C 0.219 176.965 176.870 -0.206 0.000 1.051 10 L CA -0.619 54.151 54.840 -0.117 0.000 0.804 10 L CB 1.209 43.188 42.059 -0.135 0.000 1.197 10 L HN 0.253 nan 8.230 nan 0.000 0.431 11 I N 2.274 122.689 120.570 -0.257 0.000 2.466 11 I HA 0.375 4.545 4.170 -0.001 0.000 0.289 11 I C -0.653 175.334 176.117 -0.216 0.000 1.026 11 I CA -0.322 60.883 61.300 -0.159 0.000 1.078 11 I CB 1.846 39.825 38.000 -0.035 0.000 1.249 11 I HN 0.346 nan 8.210 nan 0.000 0.429 12 F N 2.846 122.894 119.950 0.163 0.000 2.411 12 F HA 0.473 5.001 4.527 0.000 0.000 0.324 12 F C 1.551 177.423 175.800 0.120 0.000 1.086 12 F CA -0.308 57.785 58.000 0.154 0.000 1.028 12 F CB 0.990 40.007 39.000 0.028 0.000 1.284 12 F HN 0.507 nan 8.300 nan 0.000 0.501 13 A N 0.781 123.793 122.820 0.321 0.000 1.948 13 A HA -0.257 4.063 4.320 -0.001 0.000 0.220 13 A C 1.560 179.228 177.584 0.141 0.000 1.177 13 A CA 2.098 54.249 52.037 0.190 0.000 0.636 13 A CB -1.420 17.677 19.000 0.163 0.000 0.815 13 A HN 0.885 nan 8.150 nan 0.000 0.449 14 N N -2.203 116.584 118.700 0.146 0.000 2.383 14 N HA 0.318 5.057 4.740 -0.001 0.000 0.192 14 N C 0.972 176.542 175.510 0.100 0.000 1.141 14 N CA 0.746 53.854 53.050 0.097 0.000 0.851 14 N CB 0.144 38.669 38.487 0.064 0.000 0.976 14 N HN 0.553 nan 8.380 nan 0.000 0.465 15 G N 0.636 109.515 108.800 0.131 0.000 2.195 15 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.246 15 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.246 15 G C 0.256 175.237 174.900 0.135 0.000 0.984 15 G CA 0.313 45.480 45.100 0.111 0.000 0.633 15 G HN 0.683 nan 8.290 nan 0.000 0.525 16 S N 0.161 115.970 115.700 0.181 0.000 2.589 16 S HA 0.656 5.125 4.470 -0.001 0.000 0.265 16 S C 0.332 175.118 174.600 0.310 0.000 1.342 16 S CA 1.075 59.396 58.200 0.201 0.000 1.005 16 S CB 1.703 64.992 63.200 0.148 0.000 0.909 16 S HN 1.888 nan 8.310 nan 0.000 0.555 17 T N -1.826 112.882 114.554 0.257 0.000 2.841 17 T HA 0.752 5.102 4.350 -0.001 0.000 0.296 17 T C -1.275 173.563 174.700 0.231 0.000 1.166 17 T CA -0.915 61.320 62.100 0.224 0.000 1.007 17 T CB 1.632 70.568 68.868 0.112 0.000 1.253 17 T HN 1.154 nan 8.240 nan 0.000 0.511 18 Q N -0.644 119.270 119.800 0.190 0.000 2.721 18 Q HA 0.595 4.934 4.340 -0.001 0.000 0.282 18 Q C -1.920 174.154 176.000 0.125 0.000 0.932 18 Q CA -1.053 54.849 55.803 0.166 0.000 0.816 18 Q CB 1.271 30.151 28.738 0.236 0.000 1.506 18 Q HN 0.643 nan 8.270 nan 0.000 0.399 19 T N 0.724 115.331 114.554 0.088 0.000 2.861 19 T HA 0.861 5.210 4.350 -0.001 0.000 0.287 19 T C -1.262 173.454 174.700 0.026 0.000 1.003 19 T CA -0.200 61.936 62.100 0.059 0.000 0.977 19 T CB 1.584 70.466 68.868 0.024 0.000 0.996 19 T HN 0.741 nan 8.240 nan 0.000 0.448 20 A N 2.772 125.603 122.820 0.017 0.000 2.386 20 A HA 0.769 5.089 4.320 -0.001 0.000 0.311 20 A C -0.671 176.713 177.584 -0.332 0.000 1.068 20 A CA -0.832 51.092 52.037 -0.188 0.000 0.743 20 A CB 1.216 20.123 19.000 -0.155 0.000 1.258 20 A HN 0.780 nan 8.150 nan 0.000 0.429 21 E N 0.656 120.505 120.200 -0.585 0.000 2.195 21 E HA 0.614 4.964 4.350 -0.001 0.000 0.271 21 E C -1.748 174.309 176.600 -0.905 0.000 0.923 21 E CA -0.264 55.844 56.400 -0.487 0.000 0.790 21 E CB 1.970 31.520 29.700 -0.250 0.000 1.155 21 E HN 0.494 nan 8.360 nan 0.000 0.402 22 F N 1.284 121.174 119.950 -0.100 0.000 2.529 22 F HA 0.423 4.949 4.527 -0.001 0.000 0.320 22 F C 0.122 175.879 175.800 -0.072 0.000 1.118 22 F CA -0.882 57.056 58.000 -0.104 0.000 0.915 22 F CB 1.703 40.620 39.000 -0.137 0.000 1.161 22 F HN 0.055 nan 8.300 nan 0.000 0.445 23 K N 1.677 122.119 120.400 0.071 0.000 2.318 23 K HA 0.897 5.217 4.320 -0.001 0.000 0.249 23 K C -0.077 176.562 176.600 0.065 0.000 0.942 23 K CA -0.950 55.369 56.287 0.054 0.000 0.808 23 K CB 2.536 35.045 32.500 0.017 0.000 1.189 23 K HN 0.879 nan 8.250 nan 0.000 0.428 24 G N 0.219 109.064 108.800 0.075 0.000 2.334 24 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.249 24 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.249 24 G C -0.685 174.285 174.900 0.115 0.000 1.327 24 G CA -0.539 44.610 45.100 0.081 0.000 0.979 24 G HN 0.619 nan 8.290 nan 0.000 0.471 25 T N -1.325 113.312 114.554 0.138 0.000 2.802 25 T HA 0.400 4.750 4.350 -0.001 0.000 0.305 25 T C 1.300 176.122 174.700 0.203 0.000 1.053 25 T CA 0.787 63.020 62.100 0.221 0.000 1.058 25 T CB 0.898 69.948 68.868 0.304 0.000 0.988 25 T HN 1.122 nan 8.240 nan 0.000 0.539 26 F N 1.452 121.478 119.950 0.126 0.000 2.126 26 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 26 F C 2.239 178.003 175.800 -0.061 0.000 1.096 26 F CA 1.804 59.787 58.000 -0.028 0.000 1.255 26 F CB -0.353 38.515 39.000 -0.220 0.000 0.997 26 F HN 0.688 nan 8.300 nan 0.000 0.479 27 E N 0.239 120.531 120.200 0.153 0.000 2.047 27 E HA -0.207 4.143 4.350 -0.001 0.000 0.191 27 E C 2.024 178.600 176.600 -0.040 0.000 0.987 27 E CA 1.427 57.851 56.400 0.041 0.000 0.799 27 E CB -0.294 29.449 29.700 0.071 0.000 0.752 27 E HN 0.170 nan 8.360 nan 0.000 0.449 28 K N 0.721 121.126 120.400 0.009 0.000 2.062 28 K HA 0.053 4.372 4.320 -0.001 0.000 0.205 28 K C 1.853 178.417 176.600 -0.060 0.000 1.051 28 K CA 1.332 57.617 56.287 -0.004 0.000 0.941 28 K CB -0.476 32.052 32.500 0.045 0.000 0.719 28 K HN 0.104 nan 8.250 nan 0.000 0.440 29 A N -0.237 122.533 122.820 -0.083 0.000 1.902 29 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 29 A C 2.251 179.671 177.584 -0.273 0.000 1.181 29 A CA 2.213 54.190 52.037 -0.100 0.000 0.623 29 A CB -1.141 17.819 19.000 -0.067 0.000 0.818 29 A HN 0.430 nan 8.150 nan 0.000 0.443 30 T N -0.012 114.302 114.554 -0.400 0.000 2.708 30 T HA -0.112 4.238 4.350 -0.001 0.000 0.266 30 T C 2.282 176.774 174.700 -0.347 0.000 1.037 30 T CA 1.739 63.540 62.100 -0.498 0.000 1.146 30 T CB -0.312 68.239 68.868 -0.529 0.000 0.865 30 T HN 0.485 nan 8.240 nan 0.000 0.435 31 S N 1.091 116.694 115.700 -0.162 0.000 2.368 31 S HA -0.120 4.350 4.470 -0.001 0.000 0.225 31 S C 2.077 176.593 174.600 -0.141 0.000 1.030 31 S CA 1.097 59.270 58.200 -0.046 0.000 0.999 31 S CB -0.287 62.904 63.200 -0.015 0.000 0.844 31 S HN 0.580 nan 8.310 nan 0.000 0.459 32 E N 1.036 121.095 120.200 -0.235 0.000 2.110 32 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 32 E C 2.335 178.448 176.600 -0.811 0.000 0.988 32 E CA 0.934 57.140 56.400 -0.323 0.000 0.804 32 E CB -0.229 29.380 29.700 -0.153 0.000 0.745 32 E HN 0.514 nan 8.360 nan 0.000 0.458 33 A N 0.650 122.776 122.820 -1.157 0.000 1.877 33 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 33 A C 1.817 178.943 177.584 -0.763 0.000 1.186 33 A CA 1.287 52.438 52.037 -1.476 0.000 0.620 33 A CB -0.760 17.605 19.000 -1.058 0.000 0.822 33 A HN 0.242 nan 8.150 nan 0.000 0.443 34 Y N -0.045 119.978 120.300 -0.461 0.000 2.293 34 Y HA -0.025 4.525 4.550 -0.001 0.000 0.291 34 Y C 2.883 178.656 175.900 -0.213 0.000 1.137 34 Y CA 0.346 58.224 58.100 -0.371 0.000 1.202 34 Y CB -0.808 37.557 38.460 -0.157 0.000 0.990 34 Y HN 0.330 nan 8.280 nan 0.000 0.537 35 A N -0.768 122.041 122.820 -0.018 0.000 1.933 35 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 35 A C 2.076 179.703 177.584 0.072 0.000 1.175 35 A CA 1.622 53.684 52.037 0.041 0.000 0.628 35 A CB -1.257 17.755 19.000 0.020 0.000 0.814 35 A HN 0.523 nan 8.150 nan 0.000 0.444 36 Y N 0.749 120.961 120.300 -0.146 0.000 2.145 36 Y HA -0.062 4.488 4.550 -0.001 0.000 0.286 36 Y C 2.647 178.551 175.900 0.006 0.000 1.145 36 Y CA 0.961 59.044 58.100 -0.028 0.000 1.148 36 Y CB -0.809 37.679 38.460 0.046 0.000 0.981 36 Y HN 0.302 nan 8.280 nan 0.000 0.507 37 A N 0.136 122.833 122.820 -0.205 0.000 1.908 37 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 37 A C 2.008 179.598 177.584 0.010 0.000 1.181 37 A CA 2.076 53.926 52.037 -0.312 0.000 0.627 37 A CB -0.898 17.423 19.000 -1.133 0.000 0.818 37 A HN 0.518 nan 8.150 nan 0.000 0.445 38 D N -0.485 120.005 120.400 0.150 0.000 2.144 38 D HA -0.125 4.514 4.640 -0.001 0.000 0.199 38 D C 2.309 178.725 176.300 0.194 0.000 0.984 38 D CA 2.040 56.239 54.000 0.331 0.000 0.834 38 D CB -0.567 40.401 40.800 0.279 0.000 0.955 38 D HN 0.645 nan 8.370 nan 0.000 0.465 39 T N -1.343 113.271 114.554 0.101 0.000 2.962 39 T HA -0.059 4.291 4.350 -0.001 0.000 0.270 39 T C 2.044 176.753 174.700 0.014 0.000 1.088 39 T CA 0.563 62.703 62.100 0.068 0.000 1.127 39 T CB -0.339 68.585 68.868 0.093 0.000 0.883 39 T HN 0.143 nan 8.240 nan 0.000 0.493 40 L N -0.229 120.971 121.223 -0.038 0.000 2.558 40 L HA 0.323 4.663 4.340 -0.001 0.000 0.225 40 L C 2.722 179.608 176.870 0.028 0.000 1.128 40 L CA 0.248 55.016 54.840 -0.121 0.000 0.868 40 L CB -0.320 41.504 42.059 -0.392 0.000 1.006 40 L HN 0.219 nan 8.230 nan 0.000 0.454 41 K N 1.131 121.674 120.400 0.239 0.000 2.097 41 K HA -0.240 4.079 4.320 -0.001 0.000 0.206 41 K C 2.172 178.867 176.600 0.158 0.000 1.049 41 K CA 1.310 57.785 56.287 0.314 0.000 0.933 41 K CB 0.167 32.870 32.500 0.339 0.000 0.717 41 K HN -0.061 nan 8.250 nan 0.000 0.442 42 K N 1.319 121.775 120.400 0.094 0.000 2.044 42 K HA -0.180 4.140 4.320 -0.001 0.000 0.210 42 K C 1.224 177.843 176.600 0.031 0.000 1.049 42 K CA 2.284 58.604 56.287 0.054 0.000 0.927 42 K CB -0.154 32.366 32.500 0.035 0.000 0.713 42 K HN 0.204 nan 8.250 nan 0.000 0.443 43 D N -0.774 119.626 120.400 -0.000 0.000 2.327 43 D HA 0.023 4.663 4.640 -0.001 0.000 0.205 43 D C 0.731 177.012 176.300 -0.032 0.000 0.989 43 D CA 0.553 54.533 54.000 -0.034 0.000 0.873 43 D CB 0.133 40.882 40.800 -0.086 0.000 0.955 43 D HN 0.296 nan 8.370 nan 0.000 0.515 44 N N 0.003 118.701 118.700 -0.003 0.000 2.184 44 N HA 0.220 4.960 4.740 -0.001 0.000 0.206 44 N C 0.963 176.622 175.510 0.249 0.000 1.151 44 N CA 0.414 53.503 53.050 0.064 0.000 0.878 44 N CB 2.391 40.820 38.487 -0.097 0.000 1.014 44 N HN 0.098 nan 8.380 nan 0.000 0.512 45 G N 2.346 111.287 108.800 0.235 0.000 2.710 45 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.668 45 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.668 45 G C -0.538 174.558 174.900 0.327 0.000 1.320 45 G CA -0.616 44.626 45.100 0.238 0.000 0.860 45 G HN 0.370 nan 8.290 nan 0.000 0.538 46 E N 0.128 120.425 120.200 0.162 0.000 2.404 46 E HA 0.407 4.757 4.350 -0.001 0.000 0.261 46 E C 0.592 177.215 176.600 0.038 0.000 1.074 46 E CA -0.073 56.352 56.400 0.042 0.000 0.917 46 E CB 0.698 30.346 29.700 -0.088 0.000 0.965 46 E HN 0.913 nan 8.360 nan 0.000 0.433 47 W N 0.731 121.916 121.300 -0.191 0.000 2.719 47 W HA 0.588 5.247 4.660 -0.001 0.000 0.352 47 W C -1.411 174.934 176.519 -0.290 0.000 1.085 47 W CA -1.119 55.950 57.345 -0.460 0.000 1.187 47 W CB 0.946 29.855 29.460 -0.919 0.000 1.417 47 W HN 0.317 nan 8.180 nan 0.000 0.557 48 T N 1.687 116.287 114.554 0.077 0.000 2.861 48 T HA 0.436 4.786 4.350 -0.001 0.000 0.287 48 T C -0.851 173.960 174.700 0.186 0.000 1.003 48 T CA -0.503 61.633 62.100 0.061 0.000 0.977 48 T CB 2.415 71.271 68.868 -0.020 0.000 0.996 48 T HN 0.441 nan 8.240 nan 0.000 0.448 49 V N 2.258 122.306 119.914 0.223 0.000 2.769 49 V HA 0.629 4.749 4.120 -0.001 0.000 0.312 49 V C -1.542 174.612 176.094 0.100 0.000 1.061 49 V CA -0.684 61.730 62.300 0.191 0.000 0.931 49 V CB 2.054 34.093 31.823 0.360 0.000 1.010 49 V HN 0.895 nan 8.190 nan 0.000 0.433 50 D N 4.351 124.787 120.400 0.059 0.000 2.549 50 D HA 0.385 5.024 4.640 -0.001 0.000 0.251 50 D C -0.699 175.621 176.300 0.033 0.000 1.153 50 D CA -0.063 53.960 54.000 0.038 0.000 0.861 50 D CB 2.245 43.059 40.800 0.022 0.000 1.207 50 D HN 0.383 nan 8.370 nan 0.000 0.543 51 V N 1.479 121.411 119.914 0.031 0.000 2.546 51 V HA 0.705 4.824 4.120 -0.001 0.000 0.284 51 V C 0.551 176.655 176.094 0.016 0.000 1.050 51 V CA -0.178 62.131 62.300 0.015 0.000 0.981 51 V CB 1.223 33.044 31.823 -0.004 0.000 0.990 51 V HN 0.728 nan 8.190 nan 0.000 0.474 52 A N 2.578 125.413 122.820 0.026 0.000 2.552 52 A HA 0.721 5.041 4.320 -0.001 0.000 0.288 52 A C -0.357 177.279 177.584 0.087 0.000 1.193 52 A CA -0.537 51.530 52.037 0.050 0.000 0.713 52 A CB 1.026 20.053 19.000 0.045 0.000 1.305 52 A HN 0.766 nan 8.150 nan 0.000 0.424 53 D N -0.113 120.350 120.400 0.105 0.000 2.689 53 D HA -0.141 4.499 4.640 -0.001 0.000 0.237 53 D C -0.120 176.327 176.300 0.244 0.000 1.148 53 D CA 1.651 55.744 54.000 0.155 0.000 0.656 53 D CB -0.950 39.945 40.800 0.159 0.000 1.050 53 D HN 0.749 nan 8.370 nan 0.000 0.426 54 K N -1.959 118.555 120.400 0.191 0.000 3.088 54 K HA -0.188 4.132 4.320 -0.001 0.000 0.273 54 K C 1.220 177.902 176.600 0.136 0.000 1.111 54 K CA 1.680 58.093 56.287 0.210 0.000 0.803 54 K CB -1.797 30.873 32.500 0.284 0.000 1.226 54 K HN 0.822 nan 8.250 nan 0.000 0.485 55 G N -2.140 106.711 108.800 0.084 0.000 2.195 55 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.224 55 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.224 55 G C 0.665 175.543 174.900 -0.037 0.000 0.990 55 G CA 0.134 45.260 45.100 0.043 0.000 0.639 55 G HN 0.296 nan 8.290 nan 0.000 0.514 56 Y N 1.547 121.951 120.300 0.173 0.000 2.546 56 Y HA 0.362 4.912 4.550 -0.001 0.000 0.287 56 Y C 1.472 177.384 175.900 0.019 0.000 1.158 56 Y CA 1.432 59.597 58.100 0.110 0.000 1.307 56 Y CB 0.715 39.250 38.460 0.125 0.000 1.036 56 Y HN 0.186 nan 8.280 nan 0.000 0.532 57 T N 1.679 116.297 114.554 0.108 0.000 2.841 57 T HA 0.534 4.884 4.350 -0.001 0.000 0.285 57 T C -0.836 173.854 174.700 -0.016 0.000 0.991 57 T CA -0.561 61.567 62.100 0.047 0.000 0.966 57 T CB 1.154 70.062 68.868 0.066 0.000 0.962 57 T HN -0.130 nan 8.240 nan 0.000 0.438 58 L N 4.002 125.188 121.223 -0.062 0.000 2.316 58 L HA 0.480 4.820 4.340 -0.001 0.000 0.280 58 L C -0.146 176.682 176.870 -0.069 0.000 1.006 58 L CA -0.959 53.821 54.840 -0.100 0.000 0.836 58 L CB 1.006 42.911 42.059 -0.256 0.000 1.221 58 L HN 0.487 nan 8.230 nan 0.000 0.418 59 N N 5.434 124.112 118.700 -0.036 0.000 2.469 59 N HA 0.443 5.183 4.740 -0.001 0.000 0.239 59 N C -0.606 174.872 175.510 -0.053 0.000 1.053 59 N CA -0.060 52.970 53.050 -0.034 0.000 0.937 59 N CB 1.608 40.089 38.487 -0.010 0.000 1.163 59 N HN 0.479 nan 8.380 nan 0.000 0.509 60 I N 1.399 121.904 120.570 -0.107 0.000 2.354 60 I HA 0.282 4.452 4.170 -0.001 0.000 0.292 60 I C 0.312 176.288 176.117 -0.234 0.000 0.989 60 I CA -0.741 60.445 61.300 -0.190 0.000 1.188 60 I CB 1.554 39.337 38.000 -0.362 0.000 1.342 60 I HN 0.131 nan 8.210 nan 0.000 0.457 61 K N 6.028 126.294 120.400 -0.223 0.000 2.270 61 K HA 0.574 4.894 4.320 -0.001 0.000 0.255 61 K C -1.559 174.889 176.600 -0.253 0.000 0.936 61 K CA -0.382 55.805 56.287 -0.166 0.000 0.809 61 K CB 1.248 33.716 32.500 -0.053 0.000 1.131 61 K HN 0.264 nan 8.250 nan 0.000 0.427 62 F N 2.508 122.441 119.950 -0.029 0.000 2.420 62 F HA 0.394 4.921 4.527 -0.000 0.000 0.342 62 F C 1.061 176.912 175.800 0.086 0.000 1.113 62 F CA -0.495 57.553 58.000 0.080 0.000 1.059 62 F CB 1.983 41.060 39.000 0.128 0.000 1.128 62 F HN 0.774 nan 8.300 nan 0.000 0.475 63 A N 2.681 125.633 122.820 0.219 0.000 2.119 63 A HA 0.453 4.772 4.320 -0.001 0.000 0.216 63 A C 1.304 178.976 177.584 0.148 0.000 1.152 63 A CA 0.831 52.951 52.037 0.139 0.000 0.708 63 A CB -1.082 17.963 19.000 0.075 0.000 0.805 63 A HN 1.333 nan 8.150 nan 0.000 0.460 64 G N 0.000 108.918 108.800 0.197 0.000 5.446 64 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 64 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 64 G CA 0.000 45.188 45.100 0.147 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925