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 1rfk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATYKVTLINX XXGLNKTIEV PDDQYILDAA EEAGIDLPYS CRAGACSTCA DATA SEQUENCE GKLISGTVDQ SDQSFLDDDQ IEAGYVLTCV AYPTSDCVIE THKEEELY 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.318 177.584 -0.443 0.000 1.274 1 A CA 0.000 51.830 52.037 -0.346 0.000 0.836 1 A CB 0.000 18.692 19.000 -0.514 0.000 0.831 2 T N 1.632 115.891 114.554 -0.492 0.000 2.812 2 T HA 0.638 4.990 4.350 0.005 0.000 0.282 2 T C -1.223 173.226 174.700 -0.417 0.000 0.990 2 T CA 0.065 61.954 62.100 -0.351 0.000 0.960 2 T CB 0.402 69.175 68.868 -0.157 0.000 0.948 2 T HN 0.402 nan 8.240 nan 0.000 0.438 3 Y N 1.418 121.730 120.300 0.021 0.000 2.420 3 Y HA 0.476 5.029 4.550 0.004 0.000 0.334 3 Y C 0.768 176.683 175.900 0.024 0.000 1.094 3 Y CA -1.368 56.745 58.100 0.023 0.000 1.126 3 Y CB 1.217 39.695 38.460 0.030 0.000 1.217 3 Y HN 0.141 nan 8.280 nan 0.000 0.462 4 K N 2.644 123.161 120.400 0.196 0.000 2.285 4 K HA 0.339 4.662 4.320 0.005 0.000 0.286 4 K C -1.141 175.523 176.600 0.107 0.000 1.072 4 K CA -0.322 56.035 56.287 0.116 0.000 0.913 4 K CB 1.157 33.707 32.500 0.083 0.000 1.067 4 K HN 0.385 nan 8.250 nan 0.000 0.479 5 V N 3.622 123.589 119.914 0.089 0.000 2.334 5 V HA 0.162 4.285 4.120 0.005 0.000 0.281 5 V C 0.082 176.207 176.094 0.052 0.000 1.016 5 V CA -0.711 61.630 62.300 0.069 0.000 0.832 5 V CB 1.436 33.305 31.823 0.077 0.000 0.999 5 V HN 0.625 nan 8.190 nan 0.000 0.439 6 T N 7.175 121.753 114.554 0.041 0.000 2.743 6 T HA 0.587 4.940 4.350 0.005 0.000 0.293 6 T C -0.191 174.530 174.700 0.035 0.000 0.945 6 T CA -0.138 61.983 62.100 0.035 0.000 1.030 6 T CB 0.470 69.355 68.868 0.028 0.000 0.912 6 T HN 0.347 nan 8.240 nan 0.000 0.483 7 L N 4.925 126.172 121.223 0.040 0.000 2.296 7 L HA 0.629 4.972 4.340 0.005 0.000 0.286 7 L C -0.417 176.484 176.870 0.050 0.000 1.023 7 L CA -0.718 54.151 54.840 0.048 0.000 0.812 7 L CB 1.122 43.215 42.059 0.056 0.000 1.223 7 L HN 0.513 nan 8.230 nan 0.000 0.421 8 I N 3.531 124.133 120.570 0.054 0.000 2.499 8 I HA 0.478 4.651 4.170 0.005 0.000 0.288 8 I C -0.523 175.628 176.117 0.056 0.000 1.048 8 I CA -0.366 60.961 61.300 0.044 0.000 1.062 8 I CB 2.020 40.037 38.000 0.028 0.000 1.238 8 I HN 0.582 nan 8.210 nan 0.000 0.426 14 L N 0.978 122.197 121.223 -0.006 0.000 2.305 14 L HA 0.832 5.175 4.340 0.005 0.000 0.284 14 L C -1.000 175.883 176.870 0.022 0.000 1.013 14 L CA -0.845 54.007 54.840 0.019 0.000 0.819 14 L CB 1.616 43.701 42.059 0.045 0.000 1.227 14 L HN 0.088 nan 8.230 nan 0.000 0.417 15 N N 4.718 123.432 118.700 0.023 0.000 2.793 15 N HA 0.322 5.064 4.740 0.005 0.000 0.251 15 N C -1.701 173.823 175.510 0.024 0.000 1.308 15 N CA -0.274 52.790 53.050 0.023 0.000 0.781 15 N CB 1.009 39.506 38.487 0.016 0.000 1.439 15 N HN 0.662 nan 8.380 nan 0.000 0.562 16 K N 0.557 120.975 120.400 0.030 0.000 2.502 16 K HA 0.487 4.810 4.320 0.005 0.000 0.257 16 K C -1.015 175.605 176.600 0.033 0.000 0.938 16 K CA -0.616 55.688 56.287 0.030 0.000 0.819 16 K CB 2.268 34.787 32.500 0.032 0.000 1.333 16 K HN 0.075 nan 8.250 nan 0.000 0.434 17 T N 2.994 117.567 114.554 0.031 0.000 2.758 17 T HA 0.476 4.829 4.350 0.005 0.000 0.285 17 T C -0.003 174.719 174.700 0.036 0.000 0.981 17 T CA -0.671 61.450 62.100 0.035 0.000 0.965 17 T CB 0.174 69.061 68.868 0.033 0.000 0.927 17 T HN 0.487 nan 8.240 nan 0.000 0.448 18 I N -0.240 120.355 120.570 0.042 0.000 2.863 18 I HA 0.687 4.860 4.170 0.005 0.000 0.311 18 I C -0.405 175.741 176.117 0.049 0.000 1.026 18 I CA -1.086 60.239 61.300 0.042 0.000 1.077 18 I CB 1.907 39.932 38.000 0.043 0.000 1.262 18 I HN 0.371 nan 8.210 nan 0.000 0.461 19 E N 3.280 123.505 120.200 0.042 0.000 2.092 19 E HA 0.434 4.787 4.350 0.005 0.000 0.271 19 E C -1.303 175.325 176.600 0.046 0.000 0.919 19 E CA -0.678 55.746 56.400 0.041 0.000 0.760 19 E CB 2.442 32.154 29.700 0.019 0.000 1.106 19 E HN 0.425 nan 8.360 nan 0.000 0.408 20 V N 5.067 125.026 119.914 0.075 0.000 2.334 20 V HA 0.244 4.367 4.120 0.005 0.000 0.281 20 V C -2.215 173.931 176.094 0.087 0.000 1.016 20 V CA -2.310 60.047 62.300 0.094 0.000 0.832 20 V CB 1.137 33.042 31.823 0.137 0.000 0.999 20 V HN 0.500 nan 8.190 nan 0.000 0.439 21 P HA 0.034 nan 4.420 nan 0.000 0.268 21 P C 0.263 177.609 177.300 0.077 0.000 1.208 21 P CA 0.002 63.107 63.100 0.009 0.000 0.777 21 P CB 0.518 32.217 31.700 -0.003 0.000 0.875 22 D N 0.435 120.858 120.400 0.038 0.000 2.378 22 D HA -0.143 4.500 4.640 0.005 0.000 0.227 22 D C 0.345 176.622 176.300 -0.037 0.000 1.012 22 D CA 0.818 54.892 54.000 0.122 0.000 0.905 22 D CB -0.698 40.183 40.800 0.136 0.000 0.895 22 D HN 0.343 nan 8.370 nan 0.000 0.532 23 D N -0.903 119.461 120.400 -0.061 0.000 2.593 23 D HA 0.069 4.711 4.640 0.005 0.000 0.241 23 D C -0.161 176.177 176.300 0.064 0.000 1.257 23 D CA -0.470 53.415 54.000 -0.191 0.000 0.828 23 D CB -0.421 40.265 40.800 -0.191 0.000 1.049 23 D HN 0.300 nan 8.370 nan 0.000 0.490 24 Q N 0.219 120.141 119.800 0.204 0.000 2.353 24 Q HA 0.312 4.655 4.340 0.005 0.000 0.268 24 Q C -1.204 174.898 176.000 0.169 0.000 1.045 24 Q CA -0.821 55.060 55.803 0.131 0.000 0.811 24 Q CB 1.498 30.279 28.738 0.072 0.000 1.305 24 Q HN -0.041 nan 8.270 nan 0.000 0.447 25 Y N 2.479 122.783 120.300 0.007 0.000 2.379 25 Y HA 0.051 4.603 4.550 0.004 0.000 0.337 25 Y C 1.323 177.192 175.900 -0.052 0.000 1.238 25 Y CA -0.049 57.955 58.100 -0.161 0.000 1.405 25 Y CB 0.428 38.743 38.460 -0.243 0.000 1.310 25 Y HN 0.678 nan 8.280 nan 0.000 0.569 26 I N 1.100 121.747 120.570 0.129 0.000 2.252 26 I HA -0.284 3.889 4.170 0.005 0.000 0.245 26 I C 2.161 178.307 176.117 0.047 0.000 1.102 26 I CA 1.051 62.398 61.300 0.077 0.000 1.385 26 I CB -0.198 37.834 38.000 0.054 0.000 1.064 26 I HN 0.603 nan 8.210 nan 0.000 0.414 27 L N 0.770 122.003 121.223 0.015 0.000 2.012 27 L HA -0.263 4.080 4.340 0.005 0.000 0.210 27 L C 2.054 178.919 176.870 -0.008 0.000 1.073 27 L CA 2.034 56.865 54.840 -0.014 0.000 0.748 27 L CB -0.818 41.199 42.059 -0.070 0.000 0.891 27 L HN 0.215 nan 8.230 nan 0.000 0.431 28 D N -0.113 120.298 120.400 0.020 0.000 2.104 28 D HA -0.205 4.438 4.640 0.005 0.000 0.194 28 D C 2.116 178.428 176.300 0.020 0.000 0.994 28 D CA 1.689 55.697 54.000 0.013 0.000 0.830 28 D CB -0.120 40.708 40.800 0.046 0.000 0.959 28 D HN 0.535 nan 8.370 nan 0.000 0.452 29 A N 1.254 124.098 122.820 0.040 0.000 1.902 29 A HA -0.044 4.279 4.320 0.005 0.000 0.217 29 A C 2.362 179.965 177.584 0.033 0.000 1.181 29 A CA 2.152 54.213 52.037 0.039 0.000 0.623 29 A CB -0.643 18.391 19.000 0.057 0.000 0.818 29 A HN 0.243 nan 8.150 nan 0.000 0.443 30 A N -0.053 122.787 122.820 0.033 0.000 1.908 30 A HA -0.205 4.117 4.320 0.005 0.000 0.218 30 A C 1.910 179.512 177.584 0.030 0.000 1.181 30 A CA 1.758 53.816 52.037 0.034 0.000 0.627 30 A CB -0.557 18.464 19.000 0.035 0.000 0.818 30 A HN 0.651 nan 8.150 nan 0.000 0.445 31 E N -0.323 119.888 120.200 0.018 0.000 2.106 31 E HA -0.184 4.169 4.350 0.005 0.000 0.192 31 E C 1.964 178.574 176.600 0.016 0.000 0.984 31 E CA 1.221 57.630 56.400 0.016 0.000 0.806 31 E CB -0.191 29.502 29.700 -0.012 0.000 0.750 31 E HN 0.723 nan 8.360 nan 0.000 0.458 32 E N 0.468 120.676 120.200 0.014 0.000 2.153 32 E HA -0.142 4.211 4.350 0.005 0.000 0.194 32 E C 1.670 178.281 176.600 0.018 0.000 0.988 32 E CA 0.841 57.250 56.400 0.014 0.000 0.811 32 E CB -0.043 29.664 29.700 0.013 0.000 0.746 32 E HN 0.175 nan 8.360 nan 0.000 0.466 33 A N 0.293 123.127 122.820 0.023 0.000 2.259 33 A HA 0.268 4.591 4.320 0.005 0.000 0.208 33 A C 1.573 179.174 177.584 0.027 0.000 1.201 33 A CA 0.707 52.758 52.037 0.025 0.000 0.824 33 A CB -0.376 18.641 19.000 0.029 0.000 0.838 33 A HN 0.314 nan 8.150 nan 0.000 0.485 34 G N -0.783 108.034 108.800 0.029 0.000 2.143 34 G HA2 -0.232 3.731 3.960 0.005 0.000 0.248 34 G HA3 -0.232 3.731 3.960 0.005 0.000 0.248 34 G C 0.055 174.980 174.900 0.041 0.000 0.991 34 G CA 0.353 45.472 45.100 0.032 0.000 0.689 34 G HN 0.506 nan 8.290 nan 0.000 0.522 35 I N 1.061 121.659 120.570 0.046 0.000 2.365 35 I HA 0.263 4.436 4.170 0.005 0.000 0.291 35 I C -0.494 175.667 176.117 0.073 0.000 1.004 35 I CA -0.606 60.730 61.300 0.060 0.000 1.311 35 I CB 1.122 39.158 38.000 0.060 0.000 1.401 35 I HN -0.093 nan 8.210 nan 0.000 0.491 36 D N 8.271 128.725 120.400 0.089 0.000 2.479 36 D HA 0.355 4.997 4.640 0.005 0.000 0.218 36 D C -0.210 176.158 176.300 0.112 0.000 1.131 36 D CA -0.033 54.029 54.000 0.104 0.000 0.916 36 D CB 0.921 41.776 40.800 0.092 0.000 1.022 36 D HN 0.273 nan 8.370 nan 0.000 0.515 37 L N 3.338 124.613 121.223 0.086 0.000 2.360 37 L HA 0.420 4.763 4.340 0.005 0.000 0.271 37 L C -1.898 174.977 176.870 0.008 0.000 1.057 37 L CA -1.800 53.029 54.840 -0.019 0.000 0.803 37 L CB 1.230 43.277 42.059 -0.019 0.000 1.207 37 L HN 0.053 nan 8.230 nan 0.000 0.445 38 P HA 0.255 nan 4.420 nan 0.000 0.275 38 P C -1.620 175.677 177.300 -0.005 0.000 1.228 38 P CA 0.062 63.074 63.100 -0.146 0.000 0.786 38 P CB 0.756 32.333 31.700 -0.206 0.000 0.927 39 Y N -2.059 118.187 120.300 -0.091 0.000 2.713 39 Y HA 0.599 5.151 4.550 0.004 0.000 0.335 39 Y C 0.198 176.054 175.900 -0.074 0.000 1.222 39 Y CA -0.743 57.305 58.100 -0.087 0.000 1.061 39 Y CB 0.358 38.772 38.460 -0.077 0.000 1.314 39 Y HN 0.395 nan 8.280 nan 0.000 0.453 40 S N -0.318 115.431 115.700 0.081 0.000 4.736 40 S HA -0.020 4.453 4.470 0.005 0.000 0.170 40 S C 1.549 176.211 174.600 0.103 0.000 1.074 40 S CA 0.714 58.931 58.200 0.027 0.000 1.250 40 S CB -0.585 62.577 63.200 -0.062 0.000 1.772 40 S HN 1.388 nan 8.310 nan 0.000 0.633 41 C N 2.964 122.285 119.300 0.034 0.000 2.450 41 C HA 0.482 4.945 4.460 0.005 0.000 0.279 41 C C 1.495 176.495 174.990 0.016 0.000 1.335 41 C CA 0.738 59.767 59.018 0.018 0.000 1.749 41 C CB -1.795 25.935 27.740 -0.015 0.000 1.963 41 C HN 0.803 nan 8.230 nan 0.000 0.501 42 R N -0.110 120.394 120.500 0.006 0.000 3.758 42 R HA -0.206 4.137 4.340 0.005 0.000 0.299 42 R C 0.586 176.831 176.300 -0.092 0.000 1.182 42 R CA 0.674 56.736 56.100 -0.063 0.000 0.809 42 R CB -2.209 28.035 30.300 -0.092 0.000 1.249 42 R HN 0.855 nan 8.270 nan 0.000 0.497 43 A N -0.738 122.037 122.820 -0.075 0.000 2.661 43 A HA 0.546 4.868 4.320 0.005 0.000 0.278 43 A C 1.324 178.869 177.584 -0.065 0.000 1.090 43 A CA 0.715 52.713 52.037 -0.064 0.000 0.969 43 A CB 0.895 19.882 19.000 -0.021 0.000 1.240 43 A HN 0.833 nan 8.150 nan 0.000 0.578 44 G N -1.323 107.426 108.800 -0.085 0.000 2.159 44 G HA2 -0.005 3.958 3.960 0.005 0.000 0.256 44 G HA3 -0.005 3.958 3.960 0.005 0.000 0.256 44 G C 0.852 175.769 174.900 0.027 0.000 0.977 44 G CA 0.586 45.655 45.100 -0.053 0.000 0.652 44 G HN 1.705 nan 8.290 nan 0.000 0.531 45 A N -0.878 121.955 122.820 0.021 0.000 2.465 45 A HA 0.672 4.995 4.320 0.005 0.000 0.255 45 A C 1.208 178.811 177.584 0.031 0.000 1.274 45 A CA 1.401 53.491 52.037 0.088 0.000 0.920 45 A CB -0.496 18.539 19.000 0.058 0.000 1.033 45 A HN 2.030 nan 8.150 nan 0.000 0.516 46 C N -2.842 116.332 119.300 -0.211 0.000 3.335 46 C HA 0.787 5.250 4.460 0.005 0.000 0.356 46 C C 1.153 175.604 174.990 -0.898 0.000 1.570 46 C CA 0.333 58.968 59.018 -0.637 0.000 1.271 46 C CB 1.154 28.704 27.740 -0.317 0.000 1.873 46 C HN 0.535 nan 8.230 nan 0.000 0.439 47 S N -1.077 114.120 115.700 -0.839 0.000 2.559 47 S HA 0.114 4.587 4.470 0.005 0.000 0.226 47 S C 0.907 175.386 174.600 -0.202 0.000 1.000 47 S CA 0.698 58.613 58.200 -0.476 0.000 0.948 47 S CB -0.496 62.508 63.200 -0.326 0.000 0.870 47 S HN 0.888 nan 8.310 nan 0.000 0.497 48 T N 2.334 116.781 114.554 -0.179 0.000 2.788 48 T HA -0.120 4.233 4.350 0.005 0.000 0.268 48 T C 1.901 176.553 174.700 -0.081 0.000 1.044 48 T CA 1.645 63.681 62.100 -0.107 0.000 1.139 48 T CB -0.786 68.018 68.868 -0.107 0.000 0.867 48 T HN 0.884 nan 8.240 nan 0.000 0.454 49 C N 1.795 121.053 119.300 -0.071 0.000 2.625 49 C HA 0.783 5.246 4.460 0.005 0.000 0.285 49 C C 1.285 176.247 174.990 -0.045 0.000 1.279 49 C CA -1.771 57.215 59.018 -0.052 0.000 1.698 49 C CB -1.942 25.780 27.740 -0.030 0.000 1.821 49 C HN 0.449 nan 8.230 nan 0.000 0.600 50 A N 1.079 123.880 122.820 -0.032 0.000 2.540 50 A HA 0.520 4.843 4.320 0.005 0.000 0.239 50 A C 0.749 178.370 177.584 0.061 0.000 1.061 50 A CA 1.043 53.096 52.037 0.027 0.000 0.758 50 A CB -0.332 18.685 19.000 0.029 0.000 0.991 50 A HN 1.080 nan 8.150 nan 0.000 0.502 51 G N 0.516 109.374 108.800 0.097 0.000 2.816 51 G HA2 0.585 4.547 3.960 0.005 0.000 0.288 51 G HA3 0.585 4.547 3.960 0.005 0.000 0.288 51 G C -0.964 173.999 174.900 0.106 0.000 1.334 51 G CA -0.720 44.435 45.100 0.092 0.000 0.978 51 G HN 0.782 nan 8.290 nan 0.000 0.493 52 K N 0.323 120.730 120.400 0.012 0.000 2.376 52 K HA 0.488 4.811 4.320 0.005 0.000 0.257 52 K C -0.566 175.976 176.600 -0.096 0.000 0.939 52 K CA -0.629 55.576 56.287 -0.137 0.000 0.809 52 K CB 1.584 33.942 32.500 -0.237 0.000 1.121 52 K HN 0.311 nan 8.250 nan 0.000 0.425 53 L N 6.700 127.859 121.223 -0.106 0.000 2.433 53 L HA 0.153 4.496 4.340 0.005 0.000 0.275 53 L C 0.934 177.757 176.870 -0.078 0.000 1.128 53 L CA 0.060 54.859 54.840 -0.069 0.000 0.875 53 L CB 0.530 42.554 42.059 -0.058 0.000 1.171 53 L HN 0.801 nan 8.230 nan 0.000 0.463 54 I N 1.397 121.936 120.570 -0.053 0.000 2.867 54 I HA -0.003 4.170 4.170 0.005 0.000 0.265 54 I C 0.786 176.880 176.117 -0.037 0.000 1.162 54 I CA 0.450 61.722 61.300 -0.047 0.000 1.471 54 I CB 0.277 38.258 38.000 -0.031 0.000 1.123 54 I HN 0.663 nan 8.210 nan 0.000 0.440 55 S N -0.243 115.438 115.700 -0.031 0.000 2.570 55 S HA 0.736 5.208 4.470 0.005 0.000 0.270 55 S C -0.281 174.299 174.600 -0.033 0.000 1.149 55 S CA -0.080 58.103 58.200 -0.029 0.000 0.837 55 S CB 1.903 65.091 63.200 -0.019 0.000 1.124 55 S HN 0.584 nan 8.310 nan 0.000 0.465 56 G N 0.732 109.508 108.800 -0.039 0.000 2.728 56 G HA2 0.330 4.292 3.960 0.005 0.000 0.294 56 G HA3 0.330 4.292 3.960 0.005 0.000 0.294 56 G C -0.292 174.571 174.900 -0.062 0.000 1.342 56 G CA 0.068 45.133 45.100 -0.058 0.000 0.866 56 G HN 2.410 nan 8.290 nan 0.000 0.534 57 T N -3.009 111.493 114.554 -0.087 0.000 2.903 57 T HA 0.913 5.266 4.350 0.005 0.000 0.299 57 T C -0.026 174.630 174.700 -0.074 0.000 1.093 57 T CA 0.119 62.176 62.100 -0.072 0.000 1.002 57 T CB 1.763 70.588 68.868 -0.072 0.000 1.127 57 T HN 2.335 nan 8.240 nan 0.000 0.488 58 V N -1.245 118.653 119.914 -0.026 0.000 3.074 58 V HA 0.851 4.974 4.120 0.005 0.000 0.314 58 V C -1.443 174.681 176.094 0.050 0.000 1.117 58 V CA -1.009 61.300 62.300 0.016 0.000 1.014 58 V CB 2.018 33.861 31.823 0.032 0.000 1.057 58 V HN 1.015 nan 8.190 nan 0.000 0.438 59 D N 2.378 122.849 120.400 0.117 0.000 2.427 59 D HA 0.354 4.997 4.640 0.005 0.000 0.226 59 D C 0.211 176.616 176.300 0.175 0.000 1.076 59 D CA -0.163 53.932 54.000 0.158 0.000 0.849 59 D CB 1.448 42.377 40.800 0.215 0.000 1.052 59 D HN 0.843 nan 8.370 nan 0.000 0.515 60 Q N 2.087 121.945 119.800 0.097 0.000 2.211 60 Q HA 0.258 4.600 4.340 0.005 0.000 0.301 60 Q C 0.310 176.344 176.000 0.057 0.000 0.884 60 Q CA -0.515 55.317 55.803 0.048 0.000 1.115 60 Q CB 0.474 29.216 28.738 0.006 0.000 1.217 60 Q HN 0.104 nan 8.270 nan 0.000 0.451 61 S N 1.236 116.996 115.700 0.100 0.000 2.440 61 S HA -0.113 4.359 4.470 0.005 0.000 0.238 61 S C 0.809 175.455 174.600 0.076 0.000 1.010 61 S CA 1.265 59.516 58.200 0.084 0.000 0.972 61 S CB -0.022 63.237 63.200 0.099 0.000 0.774 61 S HN 0.503 nan 8.310 nan 0.000 0.501 62 D N 1.148 121.599 120.400 0.085 0.000 2.363 62 D HA -0.001 4.642 4.640 0.005 0.000 0.220 62 D C 0.974 177.277 176.300 0.006 0.000 0.994 62 D CA 0.308 54.345 54.000 0.061 0.000 0.890 62 D CB -0.142 40.711 40.800 0.090 0.000 0.906 62 D HN 0.646 nan 8.370 nan 0.000 0.530 63 Q N 0.032 119.831 119.800 -0.000 0.000 2.317 63 Q HA 0.360 4.702 4.340 0.005 0.000 0.229 63 Q C 0.819 176.838 176.000 0.032 0.000 0.984 63 Q CA -0.218 55.587 55.803 0.002 0.000 0.911 63 Q CB 1.368 30.110 28.738 0.008 0.000 1.217 63 Q HN -0.099 nan 8.270 nan 0.000 0.501 64 S N 0.050 115.785 115.700 0.057 0.000 2.648 64 S HA 0.079 4.552 4.470 0.005 0.000 0.270 64 S C 0.983 175.629 174.600 0.076 0.000 1.082 64 S CA -0.196 58.037 58.200 0.056 0.000 1.116 64 S CB -0.453 62.777 63.200 0.051 0.000 1.040 64 S HN 0.594 nan 8.310 nan 0.000 0.572 65 F N 3.213 123.153 119.950 -0.016 0.000 2.128 65 F HA 0.430 4.960 4.527 0.005 0.000 0.295 65 F C 0.535 176.323 175.800 -0.020 0.000 1.100 65 F CA 0.545 58.536 58.000 -0.014 0.000 1.260 65 F CB -0.170 38.821 39.000 -0.015 0.000 1.009 65 F HN 0.078 nan 8.300 nan 0.000 0.476 66 L N 1.911 123.161 121.223 0.045 0.000 2.416 66 L HA 0.139 4.482 4.340 0.005 0.000 0.272 66 L C -0.115 176.694 176.870 -0.102 0.000 1.161 66 L CA -0.654 54.158 54.840 -0.047 0.000 0.845 66 L CB 0.211 42.315 42.059 0.076 0.000 1.119 66 L HN 0.258 nan 8.230 nan 0.000 0.464 67 D N 0.137 120.453 120.400 -0.139 0.000 2.451 67 D HA 0.059 4.702 4.640 0.005 0.000 0.259 67 D C 0.439 176.714 176.300 -0.040 0.000 1.201 67 D CA -0.579 53.363 54.000 -0.098 0.000 1.028 67 D CB 0.654 41.380 40.800 -0.123 0.000 1.095 67 D HN 0.348 nan 8.370 nan 0.000 0.539 68 D N -0.721 119.661 120.400 -0.030 0.000 2.149 68 D HA -0.144 4.499 4.640 0.005 0.000 0.198 68 D C 1.178 177.479 176.300 0.001 0.000 0.990 68 D CA 1.111 55.105 54.000 -0.010 0.000 0.839 68 D CB -0.106 40.688 40.800 -0.011 0.000 0.948 68 D HN 0.409 nan 8.370 nan 0.000 0.460 69 D N 0.272 120.669 120.400 -0.005 0.000 2.123 69 D HA -0.092 4.551 4.640 0.005 0.000 0.200 69 D C 2.146 178.470 176.300 0.040 0.000 0.976 69 D CA 0.667 54.672 54.000 0.008 0.000 0.831 69 D CB -0.216 40.581 40.800 -0.006 0.000 0.974 69 D HN 0.345 nan 8.370 nan 0.000 0.469 70 Q N 0.124 119.948 119.800 0.039 0.000 2.079 70 Q HA -0.067 4.276 4.340 0.005 0.000 0.200 70 Q C 2.375 178.487 176.000 0.186 0.000 0.974 70 Q CA 0.657 56.537 55.803 0.127 0.000 0.840 70 Q CB 0.133 28.880 28.738 0.014 0.000 0.898 70 Q HN 0.295 nan 8.270 nan 0.000 0.430 71 I N 1.102 121.729 120.570 0.095 0.000 2.208 71 I HA -0.254 3.918 4.170 0.005 0.000 0.245 71 I C 1.965 178.109 176.117 0.045 0.000 1.097 71 I CA 1.540 62.885 61.300 0.074 0.000 1.363 71 I CB -0.881 37.144 38.000 0.042 0.000 1.051 71 I HN 0.331 nan 8.210 nan 0.000 0.413 72 E N 1.014 121.235 120.200 0.034 0.000 2.110 72 E HA -0.168 4.184 4.350 0.005 0.000 0.193 72 E C 2.168 178.769 176.600 0.001 0.000 0.988 72 E CA 1.284 57.692 56.400 0.013 0.000 0.804 72 E CB -0.108 29.599 29.700 0.011 0.000 0.745 72 E HN 0.488 nan 8.360 nan 0.000 0.458 73 A N 0.031 122.866 122.820 0.025 0.000 2.209 73 A HA 0.143 4.465 4.320 0.005 0.000 0.212 73 A C 1.733 179.217 177.584 -0.168 0.000 1.158 73 A CA 1.069 53.094 52.037 -0.020 0.000 0.742 73 A CB -0.185 18.872 19.000 0.095 0.000 0.790 73 A HN 0.371 nan 8.150 nan 0.000 0.472 74 G N -2.950 105.766 108.800 -0.140 0.000 2.168 74 G HA2 -0.219 3.744 3.960 0.005 0.000 0.197 74 G HA3 -0.219 3.744 3.960 0.005 0.000 0.197 74 G C -0.061 174.699 174.900 -0.233 0.000 0.997 74 G CA -0.051 44.933 45.100 -0.193 0.000 0.658 74 G HN 0.351 nan 8.290 nan 0.000 0.513 75 Y N -0.425 119.870 120.300 -0.008 0.000 2.397 75 Y HA 0.521 5.073 4.550 0.004 0.000 0.335 75 Y C 0.735 176.634 175.900 -0.002 0.000 1.213 75 Y CA 0.141 58.238 58.100 -0.005 0.000 1.391 75 Y CB 1.630 40.088 38.460 -0.004 0.000 1.293 75 Y HN 0.270 nan 8.280 nan 0.000 0.557 76 V N 4.995 125.005 119.914 0.160 0.000 2.808 76 V HA 0.418 4.541 4.120 0.005 0.000 0.308 76 V C -1.249 174.879 176.094 0.057 0.000 1.099 76 V CA -1.025 61.321 62.300 0.076 0.000 0.920 76 V CB 1.706 33.548 31.823 0.030 0.000 1.014 76 V HN 0.641 nan 8.190 nan 0.000 0.425 77 L N 6.721 127.955 121.223 0.018 0.000 2.302 77 L HA 0.280 4.623 4.340 0.005 0.000 0.285 77 L C 1.806 178.624 176.870 -0.086 0.000 1.090 77 L CA 0.181 55.004 54.840 -0.029 0.000 0.866 77 L CB 1.160 43.198 42.059 -0.034 0.000 1.244 77 L HN 0.960 nan 8.230 nan 0.000 0.435 78 T N -2.849 111.665 114.554 -0.068 0.000 2.849 78 T HA -0.210 4.142 4.350 0.005 0.000 0.270 78 T C 1.774 176.383 174.700 -0.151 0.000 1.066 78 T CA 1.229 63.282 62.100 -0.079 0.000 1.130 78 T CB -0.518 68.326 68.868 -0.041 0.000 0.864 78 T HN 0.833 nan 8.240 nan 0.000 0.481 79 C N 1.524 120.706 119.300 -0.196 0.000 2.456 79 C HA 0.361 4.824 4.460 0.005 0.000 0.279 79 C C 1.951 176.526 174.990 -0.690 0.000 1.427 79 C CA -0.028 58.811 59.018 -0.298 0.000 1.778 79 C CB -1.612 25.999 27.740 -0.216 0.000 1.842 79 C HN 0.589 nan 8.230 nan 0.000 0.531 80 V N -2.473 116.993 119.914 -0.747 0.000 3.199 80 V HA 0.676 4.798 4.120 0.005 0.000 0.331 80 V C 0.475 176.144 176.094 -0.708 0.000 1.446 80 V CA 0.278 61.839 62.300 -1.231 0.000 1.120 80 V CB -1.027 30.416 31.823 -0.635 0.000 1.051 80 V HN 0.545 nan 8.190 nan 0.000 0.495 81 A N 0.451 123.036 122.820 -0.392 0.000 2.260 81 A HA 0.832 5.155 4.320 0.005 0.000 0.314 81 A C -0.988 176.604 177.584 0.015 0.000 1.257 81 A CA -0.395 51.576 52.037 -0.109 0.000 0.871 81 A CB 0.320 19.291 19.000 -0.050 0.000 1.166 81 A HN 0.426 nan 8.150 nan 0.000 0.522 82 Y N 3.524 123.961 120.300 0.228 0.000 2.308 82 Y HA 0.419 4.971 4.550 0.003 0.000 0.329 82 Y C -1.843 174.112 175.900 0.091 0.000 1.111 82 Y CA -2.426 55.777 58.100 0.172 0.000 1.179 82 Y CB 0.926 39.464 38.460 0.130 0.000 1.201 82 Y HN 0.500 nan 8.280 nan 0.000 0.483 83 P HA 0.071 nan 4.420 nan 0.000 0.275 83 P C 0.201 177.473 177.300 -0.047 0.000 1.227 83 P CA -0.208 62.937 63.100 0.075 0.000 0.781 83 P CB 1.262 33.044 31.700 0.136 0.000 0.906 84 T N -2.299 112.094 114.554 -0.268 0.000 3.084 84 T HA 0.291 4.644 4.350 0.005 0.000 0.270 84 T C 0.491 174.702 174.700 -0.814 0.000 1.008 84 T CA -0.169 61.708 62.100 -0.372 0.000 0.900 84 T CB -0.367 68.429 68.868 -0.119 0.000 1.084 84 T HN 0.608 nan 8.240 nan 0.000 0.538 85 S N -0.170 114.894 115.700 -1.061 0.000 2.643 85 S HA 0.507 4.980 4.470 0.005 0.000 0.270 85 S C -1.996 172.270 174.600 -0.557 0.000 1.166 85 S CA -0.990 56.692 58.200 -0.863 0.000 0.815 85 S CB 0.929 63.947 63.200 -0.304 0.000 1.139 85 S HN 0.009 nan 8.310 nan 0.000 0.472 86 D N 0.593 120.938 120.400 -0.090 0.000 2.488 86 D HA 0.389 5.031 4.640 0.005 0.000 0.238 86 D C -0.388 175.896 176.300 -0.027 0.000 1.138 86 D CA 0.418 54.444 54.000 0.044 0.000 0.873 86 D CB 0.232 41.086 40.800 0.089 0.000 1.183 86 D HN 0.671 nan 8.370 nan 0.000 0.458 87 C N 1.478 120.777 119.300 -0.000 0.000 2.898 87 C HA 0.579 5.042 4.460 0.005 0.000 0.304 87 C C -0.311 174.684 174.990 0.008 0.000 1.237 87 C CA -0.741 58.271 59.018 -0.010 0.000 1.529 87 C CB 1.992 29.724 27.740 -0.013 0.000 2.021 87 C HN 0.319 nan 8.230 nan 0.000 0.474 88 V N 3.257 123.170 119.914 -0.001 0.000 2.444 88 V HA 0.570 4.693 4.120 0.005 0.000 0.294 88 V C -0.550 175.543 176.094 -0.001 0.000 1.022 88 V CA -0.181 62.121 62.300 0.004 0.000 0.850 88 V CB 1.431 33.255 31.823 0.001 0.000 0.992 88 V HN 0.714 nan 8.190 nan 0.000 0.426 89 I N 3.701 124.277 120.570 0.009 0.000 2.466 89 I HA 0.410 4.582 4.170 0.005 0.000 0.289 89 I C -0.017 176.114 176.117 0.022 0.000 1.026 89 I CA -0.580 60.725 61.300 0.009 0.000 1.078 89 I CB 2.093 40.102 38.000 0.015 0.000 1.249 89 I HN 0.517 nan 8.210 nan 0.000 0.429 90 E N 5.126 125.337 120.200 0.018 0.000 2.223 90 E HA 0.197 4.550 4.350 0.005 0.000 0.282 90 E C -0.024 176.621 176.600 0.075 0.000 1.046 90 E CA -0.142 56.284 56.400 0.043 0.000 0.857 90 E CB 1.382 31.099 29.700 0.028 0.000 1.055 90 E HN 0.645 nan 8.360 nan 0.000 0.409 91 T N -0.273 114.354 114.554 0.122 0.000 2.881 91 T HA 0.231 4.583 4.350 0.005 0.000 0.278 91 T C 0.122 174.975 174.700 0.255 0.000 0.982 91 T CA -0.548 61.645 62.100 0.154 0.000 0.989 91 T CB 0.501 69.480 68.868 0.186 0.000 1.058 91 T HN 0.692 nan 8.240 nan 0.000 0.529 92 H N -1.299 117.796 119.070 0.042 0.000 2.880 92 H HA -0.067 4.491 4.556 0.003 0.000 0.304 92 H C 0.299 175.659 175.328 0.053 0.000 1.259 92 H CA 0.572 56.642 56.048 0.038 0.000 1.153 92 H CB -1.513 28.266 29.762 0.028 0.000 1.395 92 H HN 0.381 nan 8.280 nan 0.000 0.420 93 K N 0.361 120.848 120.400 0.145 0.000 2.372 93 K HA 0.073 4.395 4.320 0.005 0.000 0.200 93 K C 1.794 178.465 176.600 0.118 0.000 1.022 93 K CA 0.605 56.990 56.287 0.164 0.000 1.125 93 K CB 0.367 33.006 32.500 0.231 0.000 0.855 93 K HN 0.682 nan 8.250 nan 0.000 0.524 94 E N 2.150 122.392 120.200 0.070 0.000 2.114 94 E HA -0.280 4.072 4.350 0.005 0.000 0.199 94 E C 1.455 178.089 176.600 0.056 0.000 1.008 94 E CA 1.932 58.352 56.400 0.033 0.000 0.810 94 E CB 0.118 29.857 29.700 0.066 0.000 0.739 94 E HN 0.480 nan 8.360 nan 0.000 0.456 95 E N 0.309 120.573 120.200 0.107 0.000 2.219 95 E HA -0.266 4.086 4.350 0.005 0.000 0.198 95 E C 1.623 178.263 176.600 0.067 0.000 0.998 95 E CA 1.565 58.041 56.400 0.128 0.000 0.818 95 E CB -0.321 29.439 29.700 0.100 0.000 0.741 95 E HN 0.459 nan 8.360 nan 0.000 0.477 96 E N 0.429 120.644 120.200 0.026 0.000 2.418 96 E HA -0.032 4.320 4.350 0.005 0.000 0.197 96 E C 1.935 178.439 176.600 -0.159 0.000 1.026 96 E CA 0.385 56.795 56.400 0.016 0.000 0.862 96 E CB 0.020 29.831 29.700 0.185 0.000 0.799 96 E HN 0.412 nan 8.360 nan 0.000 0.518 97 L N -0.273 120.702 121.223 -0.412 0.000 2.341 97 L HA 0.008 4.350 4.340 0.005 0.000 0.214 97 L C 0.343 176.795 176.870 -0.697 0.000 1.115 97 L CA 0.483 54.889 54.840 -0.723 0.000 0.820 97 L CB 0.011 41.467 42.059 -1.006 0.000 0.944 97 L HN 0.057 nan 8.230 nan 0.000 0.452 98 Y N 0.000 120.279 120.300 -0.035 0.000 2.660 98 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 98 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 98 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758