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 1czp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFKVTLINE AEGTKHEIEV PDDEYILDAA EEQGYDLPFS CRAGACSTCA DATA SEQUENCE GKLVSGTVDQ SDQSFLDDDQ IEAGYVLTCV AYPTSDVVIQ THKEEDLY 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 0.000 177.279 177.584 -0.508 0.000 1.274 1 A CA 0.000 51.786 52.037 -0.418 0.000 0.836 1 A CB 0.000 18.615 19.000 -0.642 0.000 0.831 2 T N 1.629 115.853 114.554 -0.550 0.000 2.840 2 T HA 0.658 4.987 4.350 -0.036 0.000 0.287 2 T C -1.133 173.324 174.700 -0.405 0.000 0.991 2 T CA -0.023 61.857 62.100 -0.367 0.000 0.964 2 T CB 0.292 69.064 68.868 -0.161 0.000 0.954 2 T HN 0.390 nan 8.240 nan 0.000 0.438 3 F N 1.906 121.873 119.950 0.028 0.000 2.458 3 F HA 0.480 4.984 4.527 -0.038 0.000 0.330 3 F C 0.904 176.721 175.800 0.029 0.000 1.082 3 F CA -1.301 56.715 58.000 0.028 0.000 0.995 3 F CB 1.235 40.255 39.000 0.034 0.000 1.170 3 F HN 0.211 nan 8.300 nan 0.000 0.478 4 K N 2.212 122.752 120.400 0.235 0.000 2.312 4 K HA 0.479 4.778 4.320 -0.036 0.000 0.287 4 K C -1.077 175.592 176.600 0.115 0.000 1.062 4 K CA -0.337 56.030 56.287 0.134 0.000 0.934 4 K CB 1.072 33.630 32.500 0.097 0.000 1.027 4 K HN 0.318 nan 8.250 nan 0.000 0.478 5 V N 3.198 123.166 119.914 0.089 0.000 2.409 5 V HA 0.182 4.281 4.120 -0.036 0.000 0.291 5 V C -0.209 175.901 176.094 0.026 0.000 1.020 5 V CA -0.775 61.560 62.300 0.059 0.000 0.848 5 V CB 1.850 33.716 31.823 0.072 0.000 0.990 5 V HN 0.727 nan 8.190 nan 0.000 0.430 6 T N 6.815 121.373 114.554 0.006 0.000 2.743 6 T HA 0.580 4.908 4.350 -0.036 0.000 0.292 6 T C -0.241 174.441 174.700 -0.030 0.000 0.972 6 T CA -0.237 61.851 62.100 -0.019 0.000 0.967 6 T CB 0.528 69.383 68.868 -0.022 0.000 0.926 6 T HN 0.352 nan 8.240 nan 0.000 0.459 7 L N 4.748 125.942 121.223 -0.048 0.000 2.264 7 L HA 0.558 4.876 4.340 -0.036 0.000 0.289 7 L C -0.206 176.609 176.870 -0.093 0.000 1.044 7 L CA -0.632 54.186 54.840 -0.037 0.000 0.807 7 L CB 0.775 42.837 42.059 0.005 0.000 1.192 7 L HN 0.506 nan 8.230 nan 0.000 0.425 8 I N 3.602 124.138 120.570 -0.057 0.000 2.382 8 I HA 0.241 4.389 4.170 -0.036 0.000 0.286 8 I C -0.240 175.853 176.117 -0.039 0.000 1.002 8 I CA -0.407 60.846 61.300 -0.080 0.000 1.135 8 I CB 1.658 39.623 38.000 -0.059 0.000 1.288 8 I HN 0.538 nan 8.210 nan 0.000 0.448 9 N N 5.991 124.645 118.700 -0.078 0.000 2.527 9 N HA 0.164 4.883 4.740 -0.036 0.000 0.236 9 N C 0.630 176.092 175.510 -0.080 0.000 0.999 9 N CA -0.103 52.910 53.050 -0.061 0.000 0.935 9 N CB 1.009 39.418 38.487 -0.129 0.000 1.132 9 N HN 0.535 nan 8.380 nan 0.000 0.511 10 E N 2.156 122.329 120.200 -0.045 0.000 2.072 10 E HA -0.121 4.208 4.350 -0.036 0.000 0.191 10 E C 1.565 178.136 176.600 -0.048 0.000 0.985 10 E CA 1.449 57.825 56.400 -0.040 0.000 0.801 10 E CB 0.052 29.742 29.700 -0.017 0.000 0.750 10 E HN 0.715 nan 8.360 nan 0.000 0.452 11 A N 1.551 124.338 122.820 -0.056 0.000 1.933 11 A HA -0.200 4.098 4.320 -0.036 0.000 0.218 11 A C 1.893 179.436 177.584 -0.068 0.000 1.175 11 A CA 1.335 53.339 52.037 -0.055 0.000 0.628 11 A CB -0.205 18.759 19.000 -0.060 0.000 0.814 11 A HN 0.069 nan 8.150 nan 0.000 0.444 12 E N -1.240 118.902 120.200 -0.097 0.000 2.442 12 E HA 0.158 4.487 4.350 -0.036 0.000 0.195 12 E C 1.108 177.669 176.600 -0.064 0.000 1.030 12 E CA 0.616 56.967 56.400 -0.081 0.000 0.869 12 E CB -0.308 29.331 29.700 -0.102 0.000 0.857 12 E HN 0.765 nan 8.360 nan 0.000 0.505 13 G N 2.961 111.719 108.800 -0.069 0.000 2.314 13 G HA2 -0.271 3.667 3.960 -0.036 0.000 0.292 13 G HA3 -0.271 3.667 3.960 -0.036 0.000 0.292 13 G C 0.341 175.192 174.900 -0.083 0.000 1.059 13 G CA 0.933 45.994 45.100 -0.065 0.000 0.982 13 G HN 0.340 nan 8.290 nan 0.000 0.505 14 T N -3.049 111.428 114.554 -0.128 0.000 2.932 14 T HA 0.796 5.125 4.350 -0.036 0.000 0.289 14 T C -0.485 174.024 174.700 -0.319 0.000 1.039 14 T CA -0.548 61.428 62.100 -0.208 0.000 1.024 14 T CB 3.053 71.788 68.868 -0.222 0.000 1.090 14 T HN 0.619 nan 8.240 nan 0.000 0.496 15 K N 0.918 121.065 120.400 -0.422 0.000 2.513 15 K HA 0.424 4.722 4.320 -0.036 0.000 0.251 15 K C -1.648 174.659 176.600 -0.489 0.000 0.939 15 K CA -0.769 55.285 56.287 -0.389 0.000 0.793 15 K CB 1.195 33.591 32.500 -0.174 0.000 1.241 15 K HN 0.840 nan 8.250 nan 0.000 0.431 16 H N 2.090 121.040 119.070 -0.201 0.000 2.600 16 H HA 0.296 4.841 4.556 -0.018 0.000 0.357 16 H C -0.844 174.314 175.328 -0.283 0.000 1.106 16 H CA -0.759 55.057 56.048 -0.387 0.000 1.193 16 H CB 1.947 31.150 29.762 -0.932 0.000 1.594 16 H HN 0.500 nan 8.280 nan 0.000 0.526 17 E N 3.513 123.671 120.200 -0.071 0.000 2.133 17 E HA 0.330 4.658 4.350 -0.036 0.000 0.274 17 E C 0.379 176.986 176.600 0.011 0.000 0.930 17 E CA -0.518 55.871 56.400 -0.019 0.000 0.770 17 E CB 2.132 31.843 29.700 0.018 0.000 1.104 17 E HN 0.593 nan 8.360 nan 0.000 0.403 18 I N -1.344 119.243 120.570 0.028 0.000 3.108 18 I HA 0.608 4.757 4.170 -0.036 0.000 0.312 18 I C -0.535 175.631 176.117 0.082 0.000 1.095 18 I CA -1.198 60.152 61.300 0.084 0.000 1.000 18 I CB 2.127 40.191 38.000 0.106 0.000 1.229 18 I HN 0.007 nan 8.210 nan 0.000 0.454 19 E N 2.111 122.364 120.200 0.088 0.000 2.176 19 E HA 0.631 4.960 4.350 -0.036 0.000 0.267 19 E C -1.384 175.266 176.600 0.084 0.000 0.893 19 E CA -0.562 55.884 56.400 0.078 0.000 0.761 19 E CB 2.435 32.166 29.700 0.052 0.000 1.133 19 E HN 0.479 nan 8.360 nan 0.000 0.409 20 V N 4.813 124.791 119.914 0.107 0.000 2.483 20 V HA 0.413 4.512 4.120 -0.036 0.000 0.297 20 V C -2.312 173.850 176.094 0.113 0.000 1.027 20 V CA -2.335 60.038 62.300 0.122 0.000 0.855 20 V CB 1.706 33.626 31.823 0.162 0.000 0.995 20 V HN 0.578 nan 8.190 nan 0.000 0.424 21 P HA 0.058 nan 4.420 nan 0.000 0.267 21 P C 0.261 177.624 177.300 0.104 0.000 1.200 21 P CA -0.019 63.098 63.100 0.028 0.000 0.772 21 P CB 0.528 32.237 31.700 0.015 0.000 0.855 22 D N 0.841 121.266 120.400 0.043 0.000 2.351 22 D HA -0.174 4.444 4.640 -0.036 0.000 0.216 22 D C 0.396 176.724 176.300 0.047 0.000 0.968 22 D CA 1.145 55.239 54.000 0.155 0.000 0.899 22 D CB -0.712 40.144 40.800 0.093 0.000 0.907 22 D HN 0.382 nan 8.370 nan 0.000 0.514 23 D N -0.808 119.591 120.400 -0.002 0.000 2.593 23 D HA 0.140 4.759 4.640 -0.036 0.000 0.241 23 D C -0.298 176.063 176.300 0.103 0.000 1.257 23 D CA -0.527 53.402 54.000 -0.119 0.000 0.828 23 D CB -0.348 40.362 40.800 -0.149 0.000 1.049 23 D HN 0.368 nan 8.370 nan 0.000 0.490 24 E N 0.121 120.468 120.200 0.246 0.000 2.266 24 E HA 0.271 4.599 4.350 -0.036 0.000 0.268 24 E C -0.927 175.769 176.600 0.160 0.000 0.879 24 E CA -0.824 55.662 56.400 0.144 0.000 0.762 24 E CB 1.330 31.077 29.700 0.077 0.000 1.199 24 E HN -0.139 nan 8.360 nan 0.000 0.422 25 Y N 2.890 123.162 120.300 -0.046 0.000 2.480 25 Y HA 0.014 4.540 4.550 -0.041 0.000 0.338 25 Y C 1.550 177.412 175.900 -0.064 0.000 1.220 25 Y CA 0.067 58.044 58.100 -0.205 0.000 1.430 25 Y CB 0.236 38.535 38.460 -0.269 0.000 1.311 25 Y HN 0.599 nan 8.280 nan 0.000 0.575 26 I N 1.306 121.948 120.570 0.119 0.000 2.163 26 I HA -0.322 3.827 4.170 -0.036 0.000 0.243 26 I C 2.215 178.368 176.117 0.060 0.000 1.085 26 I CA 1.251 62.601 61.300 0.083 0.000 1.347 26 I CB -0.251 37.781 38.000 0.054 0.000 1.044 26 I HN 0.603 nan 8.210 nan 0.000 0.408 27 L N 0.776 122.011 121.223 0.019 0.000 2.042 27 L HA -0.257 4.062 4.340 -0.036 0.000 0.210 27 L C 2.059 178.925 176.870 -0.005 0.000 1.076 27 L CA 1.997 56.831 54.840 -0.011 0.000 0.749 27 L CB -0.847 41.157 42.059 -0.091 0.000 0.893 27 L HN 0.234 nan 8.230 nan 0.000 0.432 28 D N -0.235 120.175 120.400 0.016 0.000 2.117 28 D HA -0.197 4.422 4.640 -0.036 0.000 0.197 28 D C 2.053 178.370 176.300 0.030 0.000 0.987 28 D CA 1.610 55.615 54.000 0.010 0.000 0.829 28 D CB 0.058 40.886 40.800 0.046 0.000 0.961 28 D HN 0.541 nan 8.370 nan 0.000 0.460 29 A N 1.435 124.290 122.820 0.059 0.000 1.898 29 A HA -0.033 4.265 4.320 -0.036 0.000 0.216 29 A C 2.380 180.018 177.584 0.091 0.000 1.181 29 A CA 1.980 54.058 52.037 0.070 0.000 0.620 29 A CB -0.621 18.430 19.000 0.085 0.000 0.819 29 A HN 0.239 nan 8.150 nan 0.000 0.442 30 A N 0.003 122.887 122.820 0.106 0.000 1.883 30 A HA -0.236 4.062 4.320 -0.036 0.000 0.217 30 A C 1.921 179.596 177.584 0.151 0.000 1.186 30 A CA 1.877 54.016 52.037 0.170 0.000 0.624 30 A CB -0.643 18.448 19.000 0.152 0.000 0.822 30 A HN 0.642 nan 8.150 nan 0.000 0.444 31 E N -0.466 119.779 120.200 0.076 0.000 2.077 31 E HA -0.207 4.122 4.350 -0.036 0.000 0.193 31 E C 2.012 178.613 176.600 0.002 0.000 0.989 31 E CA 1.381 57.802 56.400 0.036 0.000 0.800 31 E CB -0.207 29.496 29.700 0.005 0.000 0.746 31 E HN 0.746 nan 8.360 nan 0.000 0.452 32 E N 0.621 120.827 120.200 0.010 0.000 2.160 32 E HA -0.206 4.123 4.350 -0.036 0.000 0.195 32 E C 1.631 178.219 176.600 -0.021 0.000 0.991 32 E CA 0.907 57.304 56.400 -0.004 0.000 0.810 32 E CB 0.023 29.728 29.700 0.009 0.000 0.742 32 E HN 0.268 nan 8.360 nan 0.000 0.466 33 Q N -1.026 118.774 119.800 0.001 0.000 2.320 33 Q HA 0.122 4.440 4.340 -0.036 0.000 0.201 33 Q C 0.601 176.429 176.000 -0.287 0.000 0.910 33 Q CA 0.350 56.137 55.803 -0.026 0.000 0.946 33 Q CB 1.110 29.930 28.738 0.137 0.000 1.062 33 Q HN 0.375 nan 8.270 nan 0.000 0.503 34 G N 0.204 108.819 108.800 -0.309 0.000 2.148 34 G HA2 -0.239 3.699 3.960 -0.036 0.000 0.203 34 G HA3 -0.239 3.699 3.960 -0.036 0.000 0.203 34 G C -0.650 173.853 174.900 -0.662 0.000 0.993 34 G CA -0.560 44.242 45.100 -0.498 0.000 0.661 34 G HN 0.285 nan 8.290 nan 0.000 0.518 35 Y N 1.872 122.130 120.300 -0.070 0.000 2.555 35 Y HA 0.472 5.027 4.550 0.009 0.000 0.326 35 Y C -0.021 175.881 175.900 0.002 0.000 0.984 35 Y CA -1.659 56.384 58.100 -0.095 0.000 1.298 35 Y CB 0.912 39.288 38.460 -0.139 0.000 1.094 35 Y HN 0.016 nan 8.280 nan 0.000 0.500 36 D N 3.650 124.130 120.400 0.133 0.000 2.382 36 D HA 0.392 5.010 4.640 -0.036 0.000 0.245 36 D C -0.211 176.198 176.300 0.182 0.000 1.120 36 D CA 0.401 54.490 54.000 0.149 0.000 0.890 36 D CB 1.324 42.194 40.800 0.117 0.000 1.201 36 D HN 0.447 nan 8.370 nan 0.000 0.433 37 L N 1.968 123.294 121.223 0.172 0.000 2.376 37 L HA 0.388 4.707 4.340 -0.036 0.000 0.258 37 L C -2.346 174.569 176.870 0.075 0.000 1.013 37 L CA -1.981 52.909 54.840 0.083 0.000 0.822 37 L CB 2.598 44.693 42.059 0.061 0.000 1.388 37 L HN 0.165 nan 8.230 nan 0.000 0.413 38 P HA 0.285 nan 4.420 nan 0.000 0.271 38 P C -1.271 176.061 177.300 0.053 0.000 1.218 38 P CA 0.183 63.212 63.100 -0.117 0.000 0.780 38 P CB 0.485 32.045 31.700 -0.232 0.000 0.901 39 F N -1.712 118.172 119.950 -0.111 0.000 2.770 39 F HA 0.577 5.071 4.527 -0.055 0.000 0.313 39 F C -0.063 175.680 175.800 -0.096 0.000 1.154 39 F CA -0.747 57.188 58.000 -0.108 0.000 0.923 39 F CB 0.478 39.424 39.000 -0.090 0.000 1.301 39 F HN 0.268 nan 8.300 nan 0.000 0.449 40 S N -0.085 115.674 115.700 0.097 0.000 4.207 40 S HA 0.055 4.503 4.470 -0.036 0.000 0.177 40 S C 1.638 176.322 174.600 0.140 0.000 0.981 40 S CA 0.721 58.930 58.200 0.015 0.000 1.097 40 S CB -0.549 62.602 63.200 -0.082 0.000 1.525 40 S HN 1.325 nan 8.310 nan 0.000 0.686 41 C N 2.950 122.287 119.300 0.061 0.000 2.464 41 C HA 0.478 4.917 4.460 -0.036 0.000 0.278 41 C C 1.369 176.383 174.990 0.039 0.000 1.375 41 C CA 0.578 59.621 59.018 0.041 0.000 1.761 41 C CB -1.679 26.063 27.740 0.002 0.000 1.944 41 C HN 0.769 nan 8.230 nan 0.000 0.509 42 R N -0.121 120.395 120.500 0.027 0.000 3.741 42 R HA -0.214 4.105 4.340 -0.036 0.000 0.292 42 R C 0.606 176.852 176.300 -0.091 0.000 1.176 42 R CA 0.658 56.715 56.100 -0.071 0.000 0.794 42 R CB -2.079 28.154 30.300 -0.111 0.000 1.213 42 R HN 0.864 nan 8.270 nan 0.000 0.494 43 A N -0.775 122.003 122.820 -0.070 0.000 2.661 43 A HA 0.515 4.814 4.320 -0.036 0.000 0.278 43 A C 1.254 178.804 177.584 -0.057 0.000 1.090 43 A CA 0.676 52.680 52.037 -0.055 0.000 0.969 43 A CB 0.871 19.865 19.000 -0.010 0.000 1.240 43 A HN 0.805 nan 8.150 nan 0.000 0.578 44 G N -1.216 107.534 108.800 -0.084 0.000 2.153 44 G HA2 0.046 3.985 3.960 -0.036 0.000 0.252 44 G HA3 0.046 3.985 3.960 -0.036 0.000 0.252 44 G C 0.672 175.591 174.900 0.031 0.000 0.994 44 G CA 0.475 45.545 45.100 -0.050 0.000 0.698 44 G HN 1.786 nan 8.290 nan 0.000 0.521 45 A N -1.044 121.793 122.820 0.028 0.000 2.631 45 A HA 0.625 4.923 4.320 -0.036 0.000 0.294 45 A C 1.427 179.056 177.584 0.074 0.000 1.156 45 A CA 1.022 53.123 52.037 0.105 0.000 0.963 45 A CB -0.438 18.610 19.000 0.080 0.000 1.202 45 A HN 1.891 nan 8.150 nan 0.000 0.523 46 C N -3.938 115.271 119.300 -0.151 0.000 4.822 46 C HA 0.405 4.844 4.460 -0.036 0.000 0.440 46 C C 1.398 175.948 174.990 -0.734 0.000 1.635 46 C CA 1.136 59.968 59.018 -0.311 0.000 2.123 46 C CB 0.043 27.690 27.740 -0.155 0.000 3.091 46 C HN 1.849 nan 8.230 nan 0.000 0.603 47 S N 0.274 115.502 115.700 -0.786 0.000 2.765 47 S HA -0.284 4.165 4.470 -0.036 0.000 0.266 47 S C 0.778 175.168 174.600 -0.351 0.000 1.302 47 S CA 2.029 59.804 58.200 -0.709 0.000 1.274 47 S CB -2.768 59.800 63.200 -1.054 0.000 1.559 47 S HN 0.910 nan 8.310 nan 0.000 0.658 48 T N 1.704 116.085 114.554 -0.287 0.000 2.821 48 T HA -0.050 4.279 4.350 -0.036 0.000 0.267 48 T C 1.956 176.575 174.700 -0.135 0.000 1.046 48 T CA 1.582 63.562 62.100 -0.201 0.000 1.139 48 T CB -0.813 67.953 68.868 -0.170 0.000 0.871 48 T HN 1.299 nan 8.240 nan 0.000 0.454 49 C N 1.931 121.169 119.300 -0.103 0.000 2.559 49 C HA 0.788 5.226 4.460 -0.036 0.000 0.300 49 C C 1.242 176.197 174.990 -0.058 0.000 1.288 49 C CA -1.894 57.084 59.018 -0.066 0.000 1.699 49 C CB -2.036 25.682 27.740 -0.036 0.000 1.819 49 C HN 0.431 nan 8.230 nan 0.000 0.600 50 A N 1.005 123.796 122.820 -0.049 0.000 2.531 50 A HA 0.550 4.849 4.320 -0.036 0.000 0.236 50 A C 0.743 178.366 177.584 0.064 0.000 1.062 50 A CA 0.941 52.996 52.037 0.030 0.000 0.760 50 A CB -0.250 18.786 19.000 0.060 0.000 0.995 50 A HN 1.047 nan 8.150 nan 0.000 0.501 51 G N 0.389 109.245 108.800 0.094 0.000 2.816 51 G HA2 0.609 4.548 3.960 -0.036 0.000 0.288 51 G HA3 0.609 4.548 3.960 -0.036 0.000 0.288 51 G C -0.954 173.984 174.900 0.063 0.000 1.334 51 G CA -0.662 44.483 45.100 0.075 0.000 0.978 51 G HN 0.801 nan 8.290 nan 0.000 0.493 52 K N 0.329 120.703 120.400 -0.045 0.000 2.507 52 K HA 0.452 4.750 4.320 -0.036 0.000 0.251 52 K C -0.652 175.853 176.600 -0.158 0.000 0.943 52 K CA -0.643 55.500 56.287 -0.240 0.000 0.794 52 K CB 1.643 33.899 32.500 -0.407 0.000 1.188 52 K HN 0.372 nan 8.250 nan 0.000 0.428 53 L N 4.137 125.265 121.223 -0.159 0.000 2.456 53 L HA 0.053 4.371 4.340 -0.036 0.000 0.272 53 L C 1.130 177.940 176.870 -0.099 0.000 1.189 53 L CA -0.258 54.521 54.840 -0.102 0.000 0.846 53 L CB 1.018 43.026 42.059 -0.085 0.000 1.111 53 L HN 0.562 nan 8.230 nan 0.000 0.475 54 V N 0.643 120.515 119.914 -0.070 0.000 2.581 54 V HA 0.066 4.165 4.120 -0.036 0.000 0.240 54 V C 0.608 176.673 176.094 -0.049 0.000 1.054 54 V CA 1.092 63.358 62.300 -0.057 0.000 1.076 54 V CB 0.671 32.467 31.823 -0.046 0.000 0.748 54 V HN 0.917 nan 8.190 nan 0.000 0.474 55 S N -1.526 114.147 115.700 -0.046 0.000 2.547 55 S HA 0.725 5.174 4.470 -0.036 0.000 0.270 55 S C -0.296 174.274 174.600 -0.049 0.000 1.150 55 S CA -0.042 58.133 58.200 -0.042 0.000 0.850 55 S CB 1.808 64.989 63.200 -0.033 0.000 1.118 55 S HN 1.600 nan 8.310 nan 0.000 0.461 56 G N 0.803 109.570 108.800 -0.055 0.000 2.685 56 G HA2 0.341 4.280 3.960 -0.036 0.000 0.387 56 G HA3 0.341 4.280 3.960 -0.036 0.000 0.387 56 G C -0.338 174.514 174.900 -0.080 0.000 1.324 56 G CA -0.013 45.040 45.100 -0.078 0.000 0.878 56 G HN 2.328 nan 8.290 nan 0.000 0.527 57 T N -2.904 111.584 114.554 -0.110 0.000 2.906 57 T HA 0.937 5.265 4.350 -0.036 0.000 0.295 57 T C 0.014 174.659 174.700 -0.091 0.000 1.061 57 T CA 0.053 62.101 62.100 -0.087 0.000 1.000 57 T CB 1.834 70.652 68.868 -0.084 0.000 1.103 57 T HN 2.318 nan 8.240 nan 0.000 0.486 58 V N -1.410 118.484 119.914 -0.035 0.000 3.040 58 V HA 0.835 4.933 4.120 -0.036 0.000 0.312 58 V C -1.505 174.619 176.094 0.050 0.000 1.115 58 V CA -1.050 61.256 62.300 0.011 0.000 0.998 58 V CB 1.983 33.822 31.823 0.027 0.000 1.042 58 V HN 1.025 nan 8.190 nan 0.000 0.433 59 D N 2.485 122.959 120.400 0.123 0.000 2.427 59 D HA 0.374 4.993 4.640 -0.036 0.000 0.226 59 D C 0.221 176.641 176.300 0.199 0.000 1.076 59 D CA -0.191 53.907 54.000 0.165 0.000 0.849 59 D CB 1.460 42.384 40.800 0.207 0.000 1.052 59 D HN 0.830 nan 8.370 nan 0.000 0.515 60 Q N 1.936 121.807 119.800 0.119 0.000 2.211 60 Q HA 0.159 4.478 4.340 -0.036 0.000 0.301 60 Q C 0.578 176.627 176.000 0.081 0.000 0.884 60 Q CA -0.448 55.400 55.803 0.074 0.000 1.115 60 Q CB 0.344 29.099 28.738 0.028 0.000 1.217 60 Q HN 0.290 nan 8.270 nan 0.000 0.451 61 S N -0.165 115.609 115.700 0.124 0.000 2.442 61 S HA -0.175 4.273 4.470 -0.036 0.000 0.236 61 S C 0.946 175.602 174.600 0.092 0.000 1.007 61 S CA 1.282 59.543 58.200 0.101 0.000 0.965 61 S CB -0.141 63.124 63.200 0.109 0.000 0.773 61 S HN 0.377 nan 8.310 nan 0.000 0.504 62 D N 1.648 122.111 120.400 0.105 0.000 2.348 62 D HA 0.023 4.641 4.640 -0.036 0.000 0.216 62 D C 0.985 177.303 176.300 0.030 0.000 0.970 62 D CA 0.586 54.634 54.000 0.080 0.000 0.889 62 D CB -0.328 40.536 40.800 0.106 0.000 0.912 62 D HN 0.853 nan 8.370 nan 0.000 0.524 63 Q N 0.379 120.192 119.800 0.021 0.000 2.394 63 Q HA 0.255 4.574 4.340 -0.036 0.000 0.248 63 Q C 0.656 176.687 176.000 0.053 0.000 0.992 63 Q CA 0.042 55.860 55.803 0.024 0.000 0.888 63 Q CB 1.141 29.897 28.738 0.030 0.000 1.257 63 Q HN -0.081 nan 8.270 nan 0.000 0.462 64 S N 0.593 116.341 115.700 0.079 0.000 2.817 64 S HA 0.128 4.576 4.470 -0.036 0.000 0.262 64 S C 0.592 175.258 174.600 0.111 0.000 1.051 64 S CA -0.315 57.931 58.200 0.077 0.000 1.185 64 S CB -0.424 62.813 63.200 0.062 0.000 1.152 64 S HN 0.628 nan 8.310 nan 0.000 0.653 65 F N 2.703 122.655 119.950 0.004 0.000 2.262 65 F HA 0.503 5.011 4.527 -0.032 0.000 0.292 65 F C 0.398 176.200 175.800 0.003 0.000 1.081 65 F CA 0.064 58.069 58.000 0.009 0.000 1.355 65 F CB 0.090 39.102 39.000 0.020 0.000 1.069 65 F HN 0.054 nan 8.300 nan 0.000 0.506 66 L N 2.031 123.362 121.223 0.180 0.000 2.397 66 L HA 0.166 4.485 4.340 -0.036 0.000 0.271 66 L C -0.210 176.648 176.870 -0.019 0.000 1.148 66 L CA -0.784 54.106 54.840 0.084 0.000 0.825 66 L CB 0.337 42.492 42.059 0.159 0.000 1.117 66 L HN 0.234 nan 8.230 nan 0.000 0.456 67 D N 0.016 120.379 120.400 -0.062 0.000 2.423 67 D HA 0.064 4.683 4.640 -0.036 0.000 0.255 67 D C 0.322 176.620 176.300 -0.004 0.000 1.174 67 D CA -0.559 53.410 54.000 -0.052 0.000 1.008 67 D CB 0.704 41.451 40.800 -0.088 0.000 1.101 67 D HN 0.341 nan 8.370 nan 0.000 0.516 68 D N -0.655 119.743 120.400 -0.004 0.000 2.144 68 D HA -0.126 4.493 4.640 -0.036 0.000 0.199 68 D C 1.167 177.482 176.300 0.025 0.000 0.984 68 D CA 0.959 54.968 54.000 0.014 0.000 0.834 68 D CB -0.101 40.703 40.800 0.006 0.000 0.955 68 D HN 0.415 nan 8.370 nan 0.000 0.465 69 D N 0.556 120.965 120.400 0.015 0.000 2.144 69 D HA -0.117 4.502 4.640 -0.036 0.000 0.200 69 D C 2.064 178.405 176.300 0.068 0.000 0.978 69 D CA 0.707 54.725 54.000 0.030 0.000 0.833 69 D CB -0.164 40.644 40.800 0.013 0.000 0.961 69 D HN 0.352 nan 8.370 nan 0.000 0.470 70 Q N 0.121 119.964 119.800 0.071 0.000 2.124 70 Q HA -0.057 4.261 4.340 -0.036 0.000 0.202 70 Q C 2.446 178.582 176.000 0.227 0.000 0.977 70 Q CA 0.688 56.585 55.803 0.157 0.000 0.850 70 Q CB 0.063 28.839 28.738 0.064 0.000 0.901 70 Q HN 0.347 nan 8.270 nan 0.000 0.429 71 I N 0.448 121.098 120.570 0.133 0.000 2.252 71 I HA -0.248 3.901 4.170 -0.036 0.000 0.245 71 I C 2.353 178.516 176.117 0.076 0.000 1.102 71 I CA 1.150 62.514 61.300 0.108 0.000 1.385 71 I CB -0.148 37.894 38.000 0.071 0.000 1.064 71 I HN 0.210 nan 8.210 nan 0.000 0.414 72 E N 1.652 121.890 120.200 0.063 0.000 2.204 72 E HA -0.170 4.159 4.350 -0.036 0.000 0.195 72 E C 1.934 178.557 176.600 0.037 0.000 0.990 72 E CA 1.367 57.791 56.400 0.039 0.000 0.821 72 E CB -0.050 29.669 29.700 0.031 0.000 0.750 72 E HN 0.425 nan 8.360 nan 0.000 0.477 73 A N -0.656 122.210 122.820 0.078 0.000 2.235 73 A HA 0.344 4.643 4.320 -0.036 0.000 0.208 73 A C 1.755 179.294 177.584 -0.076 0.000 1.172 73 A CA 0.877 52.950 52.037 0.059 0.000 0.786 73 A CB -0.479 18.638 19.000 0.196 0.000 0.804 73 A HN 0.534 nan 8.150 nan 0.000 0.479 74 G N -2.778 105.980 108.800 -0.071 0.000 2.184 74 G HA2 -0.221 3.718 3.960 -0.036 0.000 0.206 74 G HA3 -0.221 3.718 3.960 -0.036 0.000 0.206 74 G C -0.063 174.694 174.900 -0.238 0.000 0.995 74 G CA -0.066 44.931 45.100 -0.171 0.000 0.651 74 G HN 0.347 nan 8.290 nan 0.000 0.511 75 Y N -0.069 120.246 120.300 0.025 0.000 2.336 75 Y HA 0.517 5.045 4.550 -0.037 0.000 0.331 75 Y C 0.770 176.687 175.900 0.028 0.000 1.211 75 Y CA -0.208 57.912 58.100 0.033 0.000 1.346 75 Y CB 1.549 40.043 38.460 0.056 0.000 1.271 75 Y HN 0.083 nan 8.280 nan 0.000 0.538 76 V N 4.385 124.396 119.914 0.161 0.000 2.733 76 V HA 0.259 4.358 4.120 -0.036 0.000 0.306 76 V C -0.677 175.454 176.094 0.062 0.000 1.084 76 V CA -1.144 61.204 62.300 0.080 0.000 0.905 76 V CB 2.017 33.856 31.823 0.027 0.000 1.010 76 V HN 0.527 nan 8.190 nan 0.000 0.424 77 L N 4.292 125.530 121.223 0.026 0.000 2.312 77 L HA 0.237 4.555 4.340 -0.036 0.000 0.287 77 L C 1.801 178.618 176.870 -0.088 0.000 1.091 77 L CA -0.128 54.694 54.840 -0.031 0.000 0.846 77 L CB 1.170 43.205 42.059 -0.040 0.000 1.219 77 L HN 0.966 nan 8.230 nan 0.000 0.439 78 T N -2.856 111.654 114.554 -0.075 0.000 2.929 78 T HA -0.188 4.140 4.350 -0.036 0.000 0.271 78 T C 1.734 176.332 174.700 -0.169 0.000 1.085 78 T CA 1.093 63.141 62.100 -0.086 0.000 1.125 78 T CB -0.482 68.361 68.868 -0.042 0.000 0.874 78 T HN 0.837 nan 8.240 nan 0.000 0.494 79 C N 1.526 120.692 119.300 -0.223 0.000 2.472 79 C HA 0.389 4.827 4.460 -0.036 0.000 0.278 79 C C 1.873 176.400 174.990 -0.772 0.000 1.447 79 C CA -0.082 58.724 59.018 -0.352 0.000 1.773 79 C CB -1.643 25.936 27.740 -0.268 0.000 1.793 79 C HN 0.574 nan 8.230 nan 0.000 0.544 80 V N -2.456 117.003 119.914 -0.757 0.000 3.111 80 V HA 0.691 4.790 4.120 -0.036 0.000 0.343 80 V C 0.423 176.154 176.094 -0.605 0.000 1.417 80 V CA 0.285 61.882 62.300 -1.173 0.000 1.142 80 V CB -0.992 30.465 31.823 -0.610 0.000 1.114 80 V HN 0.540 nan 8.190 nan 0.000 0.520 81 A N 0.377 122.989 122.820 -0.347 0.000 2.258 81 A HA 0.834 5.133 4.320 -0.036 0.000 0.316 81 A C -1.014 176.567 177.584 -0.004 0.000 1.279 81 A CA -0.435 51.544 52.037 -0.095 0.000 0.876 81 A CB 0.393 19.367 19.000 -0.044 0.000 1.170 81 A HN 0.423 nan 8.150 nan 0.000 0.520 82 Y N 3.625 124.058 120.300 0.221 0.000 2.313 82 Y HA 0.391 4.920 4.550 -0.035 0.000 0.332 82 Y C -1.826 174.133 175.900 0.098 0.000 1.071 82 Y CA -2.341 55.862 58.100 0.171 0.000 1.169 82 Y CB 0.835 39.377 38.460 0.136 0.000 1.192 82 Y HN 0.500 nan 8.280 nan 0.000 0.487 83 P HA 0.052 nan 4.420 nan 0.000 0.271 83 P C 0.247 177.521 177.300 -0.043 0.000 1.216 83 P CA -0.151 62.993 63.100 0.072 0.000 0.776 83 P CB 1.171 32.956 31.700 0.142 0.000 0.881 84 T N -2.119 112.251 114.554 -0.307 0.000 3.091 84 T HA 0.297 4.625 4.350 -0.036 0.000 0.277 84 T C 0.500 174.670 174.700 -0.884 0.000 0.996 84 T CA -0.160 61.696 62.100 -0.406 0.000 0.897 84 T CB -0.358 68.436 68.868 -0.123 0.000 1.109 84 T HN 0.601 nan 8.240 nan 0.000 0.534 85 S N -0.219 114.749 115.700 -1.221 0.000 2.672 85 S HA 0.527 4.976 4.470 -0.036 0.000 0.271 85 S C -1.990 172.156 174.600 -0.758 0.000 1.171 85 S CA -0.966 56.621 58.200 -1.021 0.000 0.817 85 S CB 0.879 63.860 63.200 -0.365 0.000 1.150 85 S HN 0.006 nan 8.310 nan 0.000 0.478 86 D N 0.566 120.856 120.400 -0.182 0.000 2.472 86 D HA 0.462 5.081 4.640 -0.036 0.000 0.237 86 D C -0.473 175.789 176.300 -0.063 0.000 1.141 86 D CA 0.368 54.372 54.000 0.008 0.000 0.875 86 D CB 0.867 41.715 40.800 0.081 0.000 1.192 86 D HN 0.452 nan 8.370 nan 0.000 0.450 87 V N 2.280 122.179 119.914 -0.024 0.000 2.789 87 V HA 0.347 4.446 4.120 -0.036 0.000 0.311 87 V C -0.136 175.949 176.094 -0.015 0.000 1.073 87 V CA -0.856 61.423 62.300 -0.034 0.000 0.921 87 V CB 2.418 34.221 31.823 -0.033 0.000 1.009 87 V HN 0.234 nan 8.190 nan 0.000 0.426 88 V N 5.678 125.577 119.914 -0.025 0.000 2.384 88 V HA 0.600 4.699 4.120 -0.036 0.000 0.287 88 V C -0.425 175.651 176.094 -0.030 0.000 1.020 88 V CA -0.454 61.832 62.300 -0.024 0.000 0.850 88 V CB 1.634 33.441 31.823 -0.026 0.000 0.987 88 V HN 0.730 nan 8.190 nan 0.000 0.436 89 I N 3.750 124.305 120.570 -0.025 0.000 2.569 89 I HA 0.462 4.611 4.170 -0.036 0.000 0.290 89 I C -0.411 175.697 176.117 -0.015 0.000 1.088 89 I CA -0.433 60.852 61.300 -0.025 0.000 1.047 89 I CB 2.282 40.274 38.000 -0.014 0.000 1.237 89 I HN 0.640 nan 8.210 nan 0.000 0.421 90 Q N 5.211 125.000 119.800 -0.018 0.000 2.286 90 Q HA 0.326 4.645 4.340 -0.036 0.000 0.257 90 Q C -0.129 175.898 176.000 0.045 0.000 0.941 90 Q CA -0.352 55.456 55.803 0.007 0.000 0.912 90 Q CB 1.345 30.081 28.738 -0.003 0.000 1.192 90 Q HN 0.696 nan 8.270 nan 0.000 0.410 91 T N -1.703 112.910 114.554 0.098 0.000 2.910 91 T HA 0.299 4.628 4.350 -0.036 0.000 0.279 91 T C -0.188 174.656 174.700 0.240 0.000 0.989 91 T CA -0.718 61.467 62.100 0.141 0.000 0.968 91 T CB 0.545 69.530 68.868 0.195 0.000 1.135 91 T HN 0.835 nan 8.240 nan 0.000 0.562 92 H N -0.927 118.167 119.070 0.038 0.000 2.770 92 H HA -0.072 4.460 4.556 -0.040 0.000 0.309 92 H C 0.243 175.598 175.328 0.044 0.000 1.206 92 H CA 0.622 56.690 56.048 0.032 0.000 1.147 92 H CB -1.487 28.290 29.762 0.024 0.000 1.422 92 H HN 0.416 nan 8.280 nan 0.000 0.420 93 K N 0.247 120.729 120.400 0.138 0.000 2.372 93 K HA 0.068 4.366 4.320 -0.036 0.000 0.200 93 K C 1.720 178.404 176.600 0.140 0.000 1.022 93 K CA 0.375 56.764 56.287 0.169 0.000 1.125 93 K CB 0.525 33.173 32.500 0.247 0.000 0.855 93 K HN 0.642 nan 8.250 nan 0.000 0.524 94 E N 2.230 122.470 120.200 0.067 0.000 2.097 94 E HA -0.258 4.071 4.350 -0.036 0.000 0.196 94 E C 1.417 178.047 176.600 0.050 0.000 1.000 94 E CA 1.772 58.184 56.400 0.020 0.000 0.804 94 E CB 0.183 29.847 29.700 -0.061 0.000 0.740 94 E HN 0.484 nan 8.360 nan 0.000 0.454 95 E N 0.589 120.822 120.200 0.056 0.000 2.171 95 E HA -0.187 4.142 4.350 -0.036 0.000 0.197 95 E C -0.144 176.501 176.600 0.075 0.000 0.997 95 E CA 1.084 57.524 56.400 0.067 0.000 0.810 95 E CB -0.347 29.387 29.700 0.058 0.000 0.738 95 E HN 0.205 nan 8.360 nan 0.000 0.467 96 D N 1.197 121.643 120.400 0.076 0.000 2.358 96 D HA 0.215 4.834 4.640 -0.036 0.000 0.258 96 D C 0.821 177.083 176.300 -0.064 0.000 1.223 96 D CA 0.289 54.313 54.000 0.040 0.000 0.886 96 D CB 1.288 42.166 40.800 0.129 0.000 1.120 96 D HN 0.274 nan 8.370 nan 0.000 0.482 97 L N 0.022 121.213 121.223 -0.055 0.000 1.615 97 L HA -0.195 4.124 4.340 -0.036 0.000 0.499 97 L C -0.425 176.507 176.870 0.104 0.000 0.754 97 L CA 0.368 55.192 54.840 -0.027 0.000 2.660 97 L CB -1.016 41.056 42.059 0.020 0.000 1.030 97 L HN 0.322 nan 8.230 nan 0.000 0.615 98 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 98 Y HA 0.000 4.530 4.550 -0.034 0.000 0.201 98 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 98 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758