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 3izr_1_j DATA FIRST_RESID 1 DATA SEQUENCE MKGRQGQRVR LYVRGTILGY KRSKSNQYEN TSLLQIEGVN TKEEVGWYAG DATA SEQUENCE KRIAYVYKAK TKSNDSTIRC IWGKVTRPHG NSGVVRAKFR SNLPPTSMGK DATA SEQUENCE KVRV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 K N 1.593 121.988 120.400 -0.008 0.000 2.401 2 K HA 0.423 4.743 4.320 0.000 0.000 0.278 2 K C -0.386 176.208 176.600 -0.011 0.000 1.018 2 K CA 0.519 56.801 56.287 -0.009 0.000 0.981 2 K CB 0.877 33.371 32.500 -0.009 0.000 0.933 2 K HN 0.534 nan 8.250 nan 0.000 0.477 3 G N 3.260 112.053 108.800 -0.012 0.000 2.377 3 G HA2 0.204 4.165 3.960 0.000 0.000 0.316 3 G HA3 0.204 4.165 3.960 0.000 0.000 0.316 3 G C -0.765 174.125 174.900 -0.017 0.000 1.115 3 G CA -0.707 44.385 45.100 -0.014 0.000 0.952 3 G HN 0.704 nan 8.290 nan 0.000 0.441 4 R N 2.651 123.140 120.500 -0.018 0.000 2.235 4 R HA 0.252 4.592 4.340 0.000 0.000 0.338 4 R C 0.568 176.853 176.300 -0.026 0.000 1.087 4 R CA -0.572 55.514 56.100 -0.022 0.000 0.948 4 R CB 0.815 31.102 30.300 -0.021 0.000 1.099 4 R HN 0.568 nan 8.270 nan 0.000 0.483 5 Q N 3.132 122.914 119.800 -0.030 0.000 1.865 5 Q HA 0.367 4.707 4.340 0.000 0.000 0.268 5 Q C 0.634 176.607 176.000 -0.045 0.000 0.961 5 Q CA 0.590 56.369 55.803 -0.041 0.000 0.870 5 Q CB -0.149 28.565 28.738 -0.040 0.000 0.929 5 Q HN 0.725 nan 8.270 nan 0.000 0.450 6 G N -0.045 108.729 108.800 -0.043 0.000 2.451 6 G HA2 -0.001 3.959 3.960 0.000 0.000 0.083 6 G HA3 -0.001 3.959 3.960 0.000 0.000 0.083 6 G C -0.753 174.130 174.900 -0.028 0.000 1.107 6 G CA 0.156 45.236 45.100 -0.033 0.000 1.117 6 G HN 0.395 nan 8.290 nan 0.000 0.454 7 Q N -0.746 119.041 119.800 -0.021 0.000 3.096 7 Q HA 0.591 4.931 4.340 0.000 0.000 0.247 7 Q C -0.372 175.609 176.000 -0.032 0.000 1.098 7 Q CA -0.744 55.018 55.803 -0.069 0.000 0.536 7 Q CB 0.978 29.613 28.738 -0.171 0.000 4.614 7 Q HN 0.436 nan 8.270 nan 0.000 0.294 8 R N 0.312 120.818 120.500 0.011 0.000 2.404 8 R HA 0.558 4.898 4.340 0.000 0.000 0.291 8 R C -1.154 175.172 176.300 0.043 0.000 1.025 8 R CA -0.334 55.786 56.100 0.034 0.000 0.991 8 R CB 1.781 32.145 30.300 0.106 0.000 1.053 8 R HN 0.263 nan 8.270 nan 0.000 0.479 9 V N 2.908 122.826 119.914 0.007 0.000 2.851 9 V HA 0.509 4.629 4.120 0.000 0.000 0.307 9 V C -1.274 174.782 176.094 -0.063 0.000 1.129 9 V CA -0.662 61.654 62.300 0.025 0.000 0.932 9 V CB 2.094 33.978 31.823 0.102 0.000 1.024 9 V HN 0.733 nan 8.190 nan 0.000 0.426 10 R N 4.733 125.132 120.500 -0.169 0.000 2.725 10 R HA 0.695 5.035 4.340 0.000 0.000 0.277 10 R C -1.503 174.577 176.300 -0.366 0.000 0.987 10 R CA -0.772 55.098 56.100 -0.383 0.000 0.901 10 R CB 2.222 32.066 30.300 -0.759 0.000 1.207 10 R HN 0.719 nan 8.270 nan 0.000 0.463 11 L N 3.311 124.395 121.223 -0.232 0.000 2.344 11 L HA 0.440 4.780 4.340 0.000 0.000 0.272 11 L C -0.190 176.622 176.870 -0.095 0.000 1.035 11 L CA -0.534 54.287 54.840 -0.033 0.000 0.807 11 L CB 0.762 42.835 42.059 0.023 0.000 1.237 11 L HN 0.696 nan 8.230 nan 0.000 0.442 12 Y N 1.366 121.683 120.300 0.028 0.000 3.131 12 Y HA 0.662 5.212 4.550 0.000 0.000 0.163 12 Y C 0.063 175.975 175.900 0.020 0.000 0.886 12 Y CA -1.007 57.106 58.100 0.022 0.000 1.800 12 Y CB 0.199 38.669 38.460 0.017 0.000 1.321 12 Y HN 0.186 nan 8.280 nan 0.000 0.387 13 V N 1.004 121.042 119.914 0.207 0.000 2.825 13 V HA 0.381 4.501 4.120 0.000 0.000 0.250 13 V C -1.535 174.606 176.094 0.079 0.000 1.755 13 V CA -0.895 61.495 62.300 0.149 0.000 0.875 13 V CB 1.632 33.508 31.823 0.087 0.000 1.280 13 V HN 0.666 nan 8.190 nan 0.000 0.477 14 R N 3.492 124.010 120.500 0.030 0.000 2.930 14 R HA 0.959 5.299 4.340 0.000 0.000 0.257 14 R C -0.299 176.003 176.300 0.002 0.000 1.107 14 R CA 0.148 56.263 56.100 0.025 0.000 0.999 14 R CB 2.411 32.728 30.300 0.028 0.000 1.209 14 R HN 1.304 nan 8.270 nan 0.000 0.486 15 G N -0.137 108.667 108.800 0.006 0.000 2.600 15 G HA2 0.429 4.389 3.960 0.000 0.000 0.293 15 G HA3 0.429 4.389 3.960 0.000 0.000 0.293 15 G C -1.604 173.292 174.900 -0.007 0.000 1.408 15 G CA -0.341 44.760 45.100 0.001 0.000 0.782 15 G HN 0.469 nan 8.290 nan 0.000 0.482 16 T N 0.092 114.643 114.554 -0.006 0.000 2.907 16 T HA 0.580 4.930 4.350 0.000 0.000 0.292 16 T C -0.364 174.338 174.700 0.003 0.000 1.043 16 T CA -0.356 61.731 62.100 -0.022 0.000 1.003 16 T CB 1.978 70.834 68.868 -0.021 0.000 1.084 16 T HN 0.735 nan 8.240 nan 0.000 0.483 17 I N 2.613 123.174 120.570 -0.014 0.000 2.365 17 I HA 0.338 4.508 4.170 0.000 0.000 0.291 17 I C 0.492 176.623 176.117 0.025 0.000 1.004 17 I CA -0.663 60.656 61.300 0.031 0.000 1.311 17 I CB 0.570 38.592 38.000 0.037 0.000 1.401 17 I HN 0.665 nan 8.210 nan 0.000 0.491 18 L N 7.069 128.318 121.223 0.044 0.000 2.068 18 L HA 0.345 4.685 4.340 0.000 0.000 0.204 18 L C 1.060 177.953 176.870 0.038 0.000 1.076 18 L CA 0.915 55.774 54.840 0.031 0.000 0.753 18 L CB -0.466 41.612 42.059 0.031 0.000 0.910 18 L HN 0.869 nan 8.230 nan 0.000 0.439 19 G N -2.312 106.529 108.800 0.067 0.000 2.429 19 G HA2 0.243 4.203 3.960 0.000 0.000 0.300 19 G HA3 0.243 4.203 3.960 0.000 0.000 0.300 19 G C -2.390 172.597 174.900 0.145 0.000 1.598 19 G CA -0.570 44.580 45.100 0.084 0.000 0.863 19 G HN -0.187 nan 8.290 nan 0.000 0.614 20 Y N 1.805 122.106 120.300 0.002 0.000 2.341 20 Y HA 0.717 5.267 4.550 0.000 0.000 0.338 20 Y C -0.147 175.757 175.900 0.006 0.000 0.965 20 Y CA -0.997 57.110 58.100 0.013 0.000 1.108 20 Y CB 1.713 40.170 38.460 -0.005 0.000 1.180 20 Y HN 0.333 nan 8.280 nan 0.000 0.458 21 K N 7.008 127.340 120.400 -0.112 0.000 2.293 21 K HA 0.267 4.588 4.320 0.000 0.000 0.267 21 K C -0.877 175.641 176.600 -0.137 0.000 1.010 21 K CA -0.744 55.505 56.287 -0.064 0.000 0.875 21 K CB 0.688 33.133 32.500 -0.092 0.000 1.106 21 K HN 0.813 nan 8.250 nan 0.000 0.450 22 R N 2.069 122.604 120.500 0.057 0.000 2.280 22 R HA 0.328 4.668 4.340 0.000 0.000 0.326 22 R C -0.746 175.589 176.300 0.058 0.000 1.080 22 R CA -0.494 55.660 56.100 0.091 0.000 1.002 22 R CB 0.600 31.043 30.300 0.237 0.000 1.136 22 R HN 0.227 nan 8.270 nan 0.000 0.509 23 S N 1.985 117.708 115.700 0.038 0.000 2.526 23 S HA 0.526 4.996 4.470 0.000 0.000 0.293 23 S C -0.375 174.290 174.600 0.109 0.000 1.092 23 S CA -0.665 57.574 58.200 0.065 0.000 0.980 23 S CB 1.830 65.058 63.200 0.046 0.000 1.048 23 S HN 0.679 nan 8.310 nan 0.000 0.483 24 K N 0.936 121.398 120.400 0.104 0.000 4.355 24 K HA 0.418 4.738 4.320 0.000 0.000 0.265 24 K C 0.203 176.873 176.600 0.116 0.000 1.289 24 K CA -0.529 55.824 56.287 0.109 0.000 1.755 24 K CB -0.664 31.865 32.500 0.049 0.000 2.770 24 K HN 0.579 nan 8.250 nan 0.000 0.626 25 S N 1.778 117.516 115.700 0.063 0.000 3.372 25 S HA -0.210 4.260 4.470 0.000 0.000 0.407 25 S C -0.098 174.485 174.600 -0.030 0.000 1.149 25 S CA 0.192 58.408 58.200 0.027 0.000 0.889 25 S CB -0.268 62.945 63.200 0.022 0.000 0.651 25 S HN 0.421 nan 8.310 nan 0.000 0.437 26 N N 3.333 121.994 118.700 -0.065 0.000 2.602 26 N HA 0.333 5.073 4.740 0.000 0.000 0.238 26 N C 0.475 175.880 175.510 -0.175 0.000 1.084 26 N CA 0.003 52.999 53.050 -0.089 0.000 0.952 26 N CB 0.202 38.656 38.487 -0.055 0.000 1.244 26 N HN 0.677 nan 8.380 nan 0.000 0.512 27 Q N 1.155 120.770 119.800 -0.307 0.000 2.399 27 Q HA 0.099 4.439 4.340 0.000 0.000 0.205 27 Q C -0.538 175.177 176.000 -0.474 0.000 0.733 27 Q CA -0.080 55.426 55.803 -0.495 0.000 0.916 27 Q CB 0.385 28.532 28.738 -0.985 0.000 1.299 27 Q HN 0.372 nan 8.270 nan 0.000 0.455 28 Y N 1.547 121.838 120.300 -0.016 0.000 2.334 28 Y HA 0.243 4.793 4.550 0.000 0.000 0.325 28 Y C 1.467 177.353 175.900 -0.023 0.000 1.308 28 Y CA -0.325 57.761 58.100 -0.023 0.000 1.389 28 Y CB 0.748 39.191 38.460 -0.029 0.000 1.328 28 Y HN 0.080 nan 8.280 nan 0.000 0.532 29 E N 0.355 120.625 120.200 0.117 0.000 2.098 29 E HA 0.160 4.510 4.350 0.000 0.000 0.196 29 E C -0.500 176.120 176.600 0.034 0.000 0.955 29 E CA 0.201 56.631 56.400 0.051 0.000 0.936 29 E CB 0.556 30.273 29.700 0.029 0.000 1.054 29 E HN 0.706 nan 8.360 nan 0.000 0.482 30 N N -0.291 118.401 118.700 -0.014 0.000 3.217 30 N HA 0.074 4.814 4.740 0.000 0.000 0.236 30 N C -1.766 173.629 175.510 -0.190 0.000 1.136 30 N CA 0.046 53.030 53.050 -0.110 0.000 0.997 30 N CB 1.916 40.357 38.487 -0.077 0.000 1.658 30 N HN 0.284 nan 8.380 nan 0.000 0.527 31 T N -1.581 112.778 114.554 -0.325 0.000 2.916 31 T HA 0.713 5.064 4.350 0.000 0.000 0.292 31 T C -0.576 173.861 174.700 -0.439 0.000 1.055 31 T CA -0.688 61.245 62.100 -0.279 0.000 1.009 31 T CB 2.116 70.871 68.868 -0.188 0.000 1.118 31 T HN 0.236 nan 8.240 nan 0.000 0.497 32 S N 0.720 116.314 115.700 -0.177 0.000 2.571 32 S HA 0.664 5.134 4.470 0.000 0.000 0.284 32 S C -1.569 173.076 174.600 0.075 0.000 1.128 32 S CA -0.779 57.427 58.200 0.010 0.000 0.970 32 S CB 1.040 64.482 63.200 0.403 0.000 1.039 32 S HN 0.779 nan 8.310 nan 0.000 0.485 33 L N 5.096 126.367 121.223 0.081 0.000 2.322 33 L HA 0.732 5.072 4.340 0.000 0.000 0.281 33 L C -1.113 175.818 176.870 0.101 0.000 1.014 33 L CA -0.400 54.480 54.840 0.066 0.000 0.815 33 L CB 1.416 43.487 42.059 0.020 0.000 1.247 33 L HN 0.765 nan 8.230 nan 0.000 0.421 34 L N 4.010 125.291 121.223 0.098 0.000 2.362 34 L HA 0.576 4.916 4.340 0.000 0.000 0.271 34 L C -0.979 175.929 176.870 0.062 0.000 1.002 34 L CA -0.441 54.462 54.840 0.105 0.000 0.818 34 L CB 1.843 43.989 42.059 0.145 0.000 1.298 34 L HN 0.698 nan 8.230 nan 0.000 0.420 35 Q N 4.512 124.339 119.800 0.045 0.000 2.347 35 Q HA 0.455 4.795 4.340 0.000 0.000 0.265 35 Q C -1.305 174.701 176.000 0.010 0.000 1.024 35 Q CA -0.548 55.268 55.803 0.021 0.000 0.731 35 Q CB 1.424 30.170 28.738 0.012 0.000 1.245 35 Q HN 0.604 nan 8.270 nan 0.000 0.472 36 I N 3.711 124.279 120.570 -0.004 0.000 2.575 36 I HA -0.043 4.127 4.170 0.000 0.000 0.285 36 I C 1.714 177.810 176.117 -0.035 0.000 1.085 36 I CA 0.037 61.320 61.300 -0.027 0.000 1.403 36 I CB 1.077 39.040 38.000 -0.060 0.000 1.409 36 I HN 0.767 nan 8.210 nan 0.000 0.557 37 E N 4.362 124.540 120.200 -0.036 0.000 2.023 37 E HA -0.180 4.170 4.350 0.000 0.000 0.196 37 E C 1.529 178.110 176.600 -0.032 0.000 1.003 37 E CA 1.563 57.946 56.400 -0.029 0.000 0.809 37 E CB -0.155 29.529 29.700 -0.026 0.000 0.755 37 E HN 0.877 nan 8.360 nan 0.000 0.449 38 G N 0.673 109.446 108.800 -0.044 0.000 2.907 38 G HA2 0.163 4.123 3.960 0.000 0.000 0.200 38 G HA3 0.163 4.123 3.960 0.000 0.000 0.200 38 G C 1.118 175.967 174.900 -0.085 0.000 1.101 38 G CA 0.328 45.396 45.100 -0.053 0.000 0.806 38 G HN 0.174 nan 8.290 nan 0.000 0.640 39 V N 2.423 122.262 119.914 -0.125 0.000 2.049 39 V HA -0.342 3.778 4.120 0.000 0.000 0.145 39 V C 1.024 177.008 176.094 -0.184 0.000 0.795 39 V CA 2.336 64.511 62.300 -0.209 0.000 1.834 39 V CB -0.673 30.895 31.823 -0.424 0.000 0.673 39 V HN 0.776 nan 8.190 nan 0.000 0.453 40 N N 0.827 119.395 118.700 -0.221 0.000 3.059 40 N HA -0.002 4.738 4.740 0.000 0.000 0.321 40 N C 0.499 175.874 175.510 -0.225 0.000 1.224 40 N CA 0.831 53.736 53.050 -0.241 0.000 1.197 40 N CB 0.295 38.629 38.487 -0.255 0.000 1.453 40 N HN 0.839 nan 8.380 nan 0.000 0.544 41 T N -0.016 114.433 114.554 -0.175 0.000 6.387 41 T HA -0.304 4.046 4.350 0.000 0.000 0.290 41 T C 1.039 175.658 174.700 -0.135 0.000 1.901 41 T CA 1.741 63.749 62.100 -0.153 0.000 3.035 41 T CB -1.098 67.684 68.868 -0.144 0.000 1.917 41 T HN 0.816 nan 8.240 nan 0.000 1.121 42 K N -0.143 120.182 120.400 -0.125 0.000 4.009 42 K HA -0.405 3.915 4.320 0.000 0.000 0.246 42 K C 1.281 177.790 176.600 -0.152 0.000 0.815 42 K CA 2.853 59.072 56.287 -0.113 0.000 0.923 42 K CB -0.715 31.749 32.500 -0.061 0.000 1.721 42 K HN 0.780 nan 8.250 nan 0.000 0.618 43 E N -0.292 119.805 120.200 -0.172 0.000 2.051 43 E HA -0.236 4.114 4.350 0.000 0.000 0.192 43 E C 1.976 178.167 176.600 -0.682 0.000 0.991 43 E CA 1.637 57.925 56.400 -0.187 0.000 0.799 43 E CB -0.166 29.530 29.700 -0.007 0.000 0.748 43 E HN 0.704 nan 8.360 nan 0.000 0.449 44 E N 1.146 120.725 120.200 -1.035 0.000 2.208 44 E HA -0.109 4.241 4.350 0.000 0.000 0.193 44 E C 2.116 178.204 176.600 -0.853 0.000 0.988 44 E CA 0.829 56.297 56.400 -1.555 0.000 0.828 44 E CB -0.105 28.683 29.700 -1.521 0.000 0.763 44 E HN 0.023 nan 8.360 nan 0.000 0.478 45 V N 1.903 121.576 119.914 -0.403 0.000 2.233 45 V HA -0.247 3.873 4.120 0.000 0.000 0.247 45 V C 2.589 178.622 176.094 -0.102 0.000 1.050 45 V CA 2.270 64.472 62.300 -0.163 0.000 1.010 45 V CB -1.098 30.660 31.823 -0.107 0.000 0.637 45 V HN 0.582 nan 8.190 nan 0.000 0.444 46 G N -0.128 108.597 108.800 -0.125 0.000 2.418 46 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 46 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 46 G C 1.184 176.157 174.900 0.122 0.000 1.158 46 G CA 0.803 45.903 45.100 -0.000 0.000 0.771 46 G HN 0.820 nan 8.290 nan 0.000 0.545 47 W N -0.797 120.542 121.300 0.065 0.000 2.848 47 W HA 0.289 4.949 4.660 0.000 0.000 0.241 47 W C 1.017 177.646 176.519 0.184 0.000 1.289 47 W CA -0.573 56.819 57.345 0.078 0.000 1.396 47 W CB -0.564 28.903 29.460 0.012 0.000 1.138 47 W HN 0.157 nan 8.180 nan 0.000 0.677 48 Y N 0.717 121.152 120.300 0.226 0.000 2.652 48 Y HA 0.515 5.065 4.550 0.000 0.000 0.274 48 Y C 1.495 177.461 175.900 0.109 0.000 1.148 48 Y CA -0.698 57.518 58.100 0.194 0.000 1.219 48 Y CB -0.579 37.895 38.460 0.024 0.000 1.337 48 Y HN -0.120 nan 8.280 nan 0.000 0.490 49 A N 1.178 124.089 122.820 0.151 0.000 2.550 49 A HA 0.319 4.640 4.320 0.000 0.000 0.273 49 A C 1.062 178.618 177.584 -0.047 0.000 1.017 49 A CA 1.702 53.766 52.037 0.045 0.000 0.910 49 A CB -1.567 17.457 19.000 0.039 0.000 0.891 49 A HN 1.145 nan 8.150 nan 0.000 0.507 50 G N 1.542 110.277 108.800 -0.110 0.000 2.596 50 G HA2 0.182 4.142 3.960 0.000 0.000 0.233 50 G HA3 0.182 4.142 3.960 0.000 0.000 0.233 50 G C -0.503 174.160 174.900 -0.394 0.000 2.234 50 G CA -0.225 44.731 45.100 -0.241 0.000 0.878 50 G HN 0.865 nan 8.290 nan 0.000 0.491 51 K N 0.879 121.171 120.400 -0.181 0.000 2.172 51 K HA 0.683 5.003 4.320 0.000 0.000 0.276 51 K C 0.553 177.109 176.600 -0.073 0.000 1.013 51 K CA -0.582 55.640 56.287 -0.108 0.000 0.913 51 K CB 0.592 33.110 32.500 0.029 0.000 1.055 51 K HN 0.283 nan 8.250 nan 0.000 0.461 52 R N 3.811 124.290 120.500 -0.035 0.000 2.312 52 R HA 0.402 4.742 4.340 0.000 0.000 0.311 52 R C -0.490 175.852 176.300 0.071 0.000 1.004 52 R CA -0.659 55.455 56.100 0.023 0.000 0.902 52 R CB 0.966 31.284 30.300 0.030 0.000 1.073 52 R HN 0.600 nan 8.270 nan 0.000 0.457 53 I N 2.510 123.137 120.570 0.095 0.000 2.328 53 I HA 0.300 4.470 4.170 0.000 0.000 0.287 53 I C -0.673 175.588 176.117 0.239 0.000 1.012 53 I CA -0.237 61.163 61.300 0.166 0.000 1.195 53 I CB 1.205 39.318 38.000 0.189 0.000 1.350 53 I HN 0.646 nan 8.210 nan 0.000 0.464 54 A N 7.651 130.611 122.820 0.233 0.000 2.287 54 A HA 0.598 4.918 4.320 0.000 0.000 0.317 54 A C -1.236 176.546 177.584 0.330 0.000 1.220 54 A CA -0.373 51.834 52.037 0.284 0.000 0.835 54 A CB 0.406 19.485 19.000 0.130 0.000 1.180 54 A HN 0.681 nan 8.150 nan 0.000 0.500 55 Y N 1.269 121.739 120.300 0.284 0.000 2.393 55 Y HA 0.685 5.235 4.550 0.000 0.000 0.341 55 Y C -0.290 175.732 175.900 0.204 0.000 0.988 55 Y CA -1.689 56.534 58.100 0.205 0.000 1.078 55 Y CB 0.840 39.407 38.460 0.177 0.000 1.203 55 Y HN 0.454 nan 8.280 nan 0.000 0.453 56 V N 4.845 124.973 119.914 0.357 0.000 2.732 56 V HA 0.224 4.344 4.120 0.000 0.000 0.297 56 V C -1.318 174.933 176.094 0.261 0.000 1.060 56 V CA -0.530 61.926 62.300 0.260 0.000 1.038 56 V CB 0.949 32.862 31.823 0.149 0.000 1.003 56 V HN 0.829 nan 8.190 nan 0.000 0.481 57 Y N 5.911 126.324 120.300 0.188 0.000 2.721 57 Y HA 0.650 5.200 4.550 0.000 0.000 0.328 57 Y C 0.239 176.196 175.900 0.096 0.000 1.003 57 Y CA -0.063 58.131 58.100 0.157 0.000 1.275 57 Y CB 0.174 38.699 38.460 0.108 0.000 1.097 57 Y HN 0.752 nan 8.280 nan 0.000 0.514 58 K N 2.322 122.574 120.400 -0.246 0.000 2.328 58 K HA 0.913 5.233 4.320 0.000 0.000 0.246 58 K C -0.652 175.849 176.600 -0.166 0.000 0.955 58 K CA -0.535 55.689 56.287 -0.105 0.000 0.817 58 K CB 1.094 nan 32.500 nan 0.000 1.208 58 K HN 0.755 nan 8.250 nan 0.000 0.432 59 A N 0.323 123.095 122.820 -0.081 0.000 2.450 59 A HA 0.557 4.877 4.320 0.000 0.000 0.255 59 A C 0.660 178.198 177.584 -0.077 0.000 1.096 59 A CA 0.547 52.540 52.037 -0.072 0.000 0.778 59 A CB -0.629 nan 19.000 nan 0.000 1.031 59 A HN 1.709 nan 8.150 nan 0.000 0.494 60 K N 1.022 121.371 120.400 -0.086 0.000 3.394 60 K HA 0.599 4.919 4.320 0.000 0.000 0.175 60 K C -0.020 176.545 176.600 -0.059 0.000 1.047 60 K CA 0.598 56.838 56.287 -0.079 0.000 0.814 60 K CB -0.083 nan 32.500 nan 0.000 0.803 60 K HN 2.288 nan 8.250 nan 0.000 0.522 61 T N -0.847 113.683 114.554 -0.040 0.000 5.359 61 T HA 0.487 4.837 4.350 0.000 0.000 0.329 61 T C 0.765 175.453 174.700 -0.020 0.000 0.903 61 T CA 0.707 62.789 62.100 -0.030 0.000 0.440 61 T CB -1.142 nan 68.868 nan 0.000 0.520 61 T HN 1.095 nan 8.240 nan 0.000 0.239 62 K N 0.570 120.959 120.400 -0.019 0.000 2.191 62 K HA 0.825 5.145 4.320 0.000 0.000 0.244 62 K C 0.920 177.514 176.600 -0.009 0.000 1.083 62 K CA 0.455 56.734 56.287 -0.012 0.000 0.800 62 K CB -1.035 nan 32.500 nan 0.000 1.088 62 K HN 1.784 nan 8.250 nan 0.000 0.525 63 S N -0.026 115.672 115.700 -0.003 0.000 2.455 63 S HA 0.479 4.949 4.470 0.000 0.000 0.278 63 S C 0.574 175.177 174.600 0.006 0.000 1.216 63 S CA 0.203 58.404 58.200 0.002 0.000 1.055 63 S CB -1.172 nan 63.200 nan 0.000 0.939 63 S HN 1.273 nan 8.310 nan 0.000 0.494 64 N N 0.646 119.350 118.700 0.006 0.000 2.518 64 N HA 0.729 5.469 4.740 0.000 0.000 0.284 64 N C -0.117 175.424 175.510 0.051 0.000 1.230 64 N CA -0.200 52.857 53.050 0.012 0.000 0.941 64 N CB 0.246 nan 38.487 nan 0.000 1.219 64 N HN 0.898 nan 8.380 nan 0.000 0.560 65 D N 0.102 120.571 120.400 0.114 0.000 2.402 65 D HA 0.470 5.111 4.640 0.000 0.000 0.235 65 D C -0.312 176.123 176.300 0.225 0.000 1.226 65 D CA -0.256 53.843 54.000 0.166 0.000 0.918 65 D CB -0.638 nan 40.800 nan 0.000 1.043 65 D HN 0.542 nan 8.370 nan 0.000 0.506 66 S N 1.505 117.280 115.700 0.126 0.000 2.494 66 S HA 0.444 4.914 4.470 0.000 0.000 0.312 66 S C 0.316 174.990 174.600 0.123 0.000 1.121 66 S CA -0.317 57.949 58.200 0.110 0.000 1.068 66 S CB 0.515 63.749 63.200 0.057 0.000 1.141 66 S HN 0.729 nan 8.310 nan 0.000 0.527 67 T N 1.840 116.502 114.554 0.179 0.000 2.901 67 T HA 0.526 4.876 4.350 0.000 0.000 0.293 67 T C -0.119 174.655 174.700 0.124 0.000 1.084 67 T CA -0.770 61.404 62.100 0.124 0.000 1.008 67 T CB 0.907 69.822 68.868 0.079 0.000 1.170 67 T HN 0.473 nan 8.240 nan 0.000 0.509 68 I N 2.941 123.560 120.570 0.081 0.000 2.664 68 I HA 0.425 4.595 4.170 0.000 0.000 0.291 68 I C -0.141 176.021 176.117 0.075 0.000 1.120 68 I CA -0.308 61.043 61.300 0.084 0.000 1.503 68 I CB -0.563 37.477 38.000 0.065 0.000 1.506 68 I HN 0.271 nan 8.210 nan 0.000 0.621 69 R N 3.452 124.004 120.500 0.087 0.000 2.358 69 R HA 0.311 4.651 4.340 0.000 0.000 0.309 69 R C -1.332 175.056 176.300 0.146 0.000 1.026 69 R CA -0.328 55.799 56.100 0.045 0.000 0.909 69 R CB 0.781 31.027 30.300 -0.090 0.000 1.153 69 R HN 0.425 nan 8.270 nan 0.000 0.515 70 C N 6.032 125.451 119.300 0.198 0.000 2.369 70 C HA 0.635 5.095 4.460 0.000 0.000 0.358 70 C C 0.294 175.426 174.990 0.235 0.000 1.274 70 C CA -0.870 58.315 59.018 0.279 0.000 1.935 70 C CB -0.624 27.324 27.740 0.347 0.000 2.431 70 C HN 0.916 nan 8.230 nan 0.000 0.545 71 I N 6.878 127.510 120.570 0.104 0.000 2.441 71 I HA 0.767 4.937 4.170 0.000 0.000 0.295 71 I C -1.204 175.011 176.117 0.163 0.000 0.994 71 I CA -0.526 60.742 61.300 -0.053 0.000 1.144 71 I CB 1.066 38.910 38.000 -0.260 0.000 1.314 71 I HN 0.975 nan 8.210 nan 0.000 0.445 72 W N 6.721 128.019 121.300 -0.004 0.000 2.830 72 W HA 0.843 5.503 4.660 0.000 0.000 0.335 72 W C -0.462 176.016 176.519 -0.069 0.000 1.043 72 W CA -0.743 56.601 57.345 -0.003 0.000 1.239 72 W CB 0.272 29.735 29.460 0.004 0.000 1.378 72 W HN 0.586 nan 8.180 nan 0.000 0.456 73 G N 2.152 110.920 108.800 -0.053 0.000 2.782 73 G HA2 0.650 4.610 3.960 0.000 0.000 0.201 73 G HA3 0.650 4.610 3.960 0.000 0.000 0.201 73 G C -1.257 173.529 174.900 -0.188 0.000 1.374 73 G CA -1.043 43.830 45.100 -0.378 0.000 1.039 73 G HN 0.577 nan 8.290 nan 0.000 0.576 74 K N -1.035 119.211 120.400 -0.258 0.000 2.527 74 K HA 0.465 4.785 4.320 0.000 0.000 0.260 74 K C -1.716 174.788 176.600 -0.160 0.000 0.937 74 K CA -0.610 55.593 56.287 -0.140 0.000 0.826 74 K CB 2.827 35.274 32.500 -0.088 0.000 1.359 74 K HN 0.249 nan 8.250 nan 0.000 0.434 75 V N 3.284 123.143 119.914 -0.093 0.000 2.455 75 V HA 0.027 4.147 4.120 0.000 0.000 0.273 75 V C 1.542 177.615 176.094 -0.036 0.000 1.045 75 V CA 0.467 62.736 62.300 -0.052 0.000 0.976 75 V CB 1.165 32.977 31.823 -0.017 0.000 0.993 75 V HN 1.050 nan 8.190 nan 0.000 0.475 76 T N 5.980 120.523 114.554 -0.018 0.000 2.735 76 T HA 0.102 4.452 4.350 0.000 0.000 0.256 76 T C 0.895 175.610 174.700 0.025 0.000 1.042 76 T CA 0.870 62.971 62.100 0.001 0.000 1.147 76 T CB 0.128 69.000 68.868 0.007 0.000 0.865 76 T HN 0.574 nan 8.240 nan 0.000 0.421 77 R N 0.206 120.739 120.500 0.055 0.000 2.664 77 R HA 0.473 4.813 4.340 0.000 0.000 0.266 77 R C -3.099 173.247 176.300 0.076 0.000 1.046 77 R CA -1.779 54.355 56.100 0.058 0.000 0.885 77 R CB 1.935 32.286 30.300 0.084 0.000 1.254 77 R HN 0.110 nan 8.270 nan 0.000 0.465 78 P HA 0.182 nan 4.420 nan 0.000 0.275 78 P C -1.324 175.971 177.300 -0.009 0.000 1.227 78 P CA -0.040 63.066 63.100 0.010 0.000 0.781 78 P CB 0.602 32.282 31.700 -0.033 0.000 0.906 79 H N 1.593 120.659 119.070 -0.006 0.000 3.078 79 H HA 0.388 4.945 4.556 0.000 0.000 0.319 79 H C 0.821 176.144 175.328 -0.007 0.000 0.995 79 H CA 0.010 56.053 56.048 -0.007 0.000 1.417 79 H CB 1.511 31.268 29.762 -0.009 0.000 1.598 79 H HN 0.744 nan 8.280 nan 0.000 0.515 80 G N 1.858 110.693 108.800 0.058 0.000 2.284 80 G HA2 -0.407 3.553 3.960 0.000 0.000 0.201 80 G HA3 -0.407 3.553 3.960 0.000 0.000 0.201 80 G C 0.920 175.822 174.900 0.003 0.000 0.998 80 G CA 0.611 45.729 45.100 0.030 0.000 0.651 80 G HN 1.009 nan 8.290 nan 0.000 0.489 81 N N -1.360 117.334 118.700 -0.011 0.000 2.880 81 N HA 0.122 4.862 4.740 0.000 0.000 0.226 81 N C 1.619 177.110 175.510 -0.031 0.000 0.813 81 N CA 3.319 56.351 53.050 -0.030 0.000 1.196 81 N CB -1.631 nan 38.487 nan 0.000 0.976 81 N HN 2.688 nan 8.380 nan 0.000 0.621 82 S N -1.745 113.940 115.700 -0.025 0.000 2.317 82 S HA 0.787 5.257 4.470 0.000 0.000 0.144 82 S C 1.342 175.928 174.600 -0.022 0.000 1.660 82 S CA 0.938 59.120 58.200 -0.029 0.000 1.273 82 S CB -0.084 nan 63.200 nan 0.000 1.330 82 S HN 2.464 nan 8.310 nan 0.000 0.395 83 G N 0.218 109.003 108.800 -0.024 0.000 2.011 83 G HA2 0.236 4.196 3.960 0.000 0.000 0.054 83 G HA3 0.236 4.196 3.960 0.000 0.000 0.054 83 G C -0.494 174.400 174.900 -0.009 0.000 0.853 83 G CA 0.213 45.302 45.100 -0.019 0.000 1.135 83 G HN 0.982 nan 8.290 nan 0.000 0.372 84 V N 1.722 121.639 119.914 0.005 0.000 2.901 84 V HA 0.424 4.544 4.120 0.000 0.000 0.307 84 V C 1.013 177.127 176.094 0.034 0.000 1.084 84 V CA 0.700 63.012 62.300 0.020 0.000 1.184 84 V CB 0.922 32.759 31.823 0.024 0.000 0.941 84 V HN 1.589 nan 8.190 nan 0.000 0.493 85 V N 2.635 122.577 119.914 0.047 0.000 3.078 85 V HA 0.683 4.803 4.120 0.000 0.000 0.311 85 V C -0.467 175.671 176.094 0.074 0.000 1.138 85 V CA -1.275 61.063 62.300 0.062 0.000 1.007 85 V CB 1.912 33.761 31.823 0.043 0.000 1.045 85 V HN 0.850 nan 8.190 nan 0.000 0.432 86 R N 1.670 122.227 120.500 0.095 0.000 2.459 86 R HA 0.861 5.201 4.340 0.000 0.000 0.281 86 R C -0.311 176.014 176.300 0.041 0.000 1.050 86 R CA 0.387 56.519 56.100 0.054 0.000 1.055 86 R CB 1.455 31.771 30.300 0.026 0.000 1.045 86 R HN 1.417 nan 8.270 nan 0.000 0.495 87 A N 3.091 125.933 122.820 0.037 0.000 2.594 87 A HA 0.589 4.909 4.320 0.000 0.000 0.291 87 A C -1.509 176.089 177.584 0.023 0.000 1.105 87 A CA -0.809 51.233 52.037 0.008 0.000 0.694 87 A CB 1.936 20.969 19.000 0.054 0.000 1.291 87 A HN 0.680 nan 8.150 nan 0.000 0.410 88 K N -0.172 120.177 120.400 -0.085 0.000 2.508 88 K HA 0.715 5.036 4.320 0.000 0.000 0.260 88 K C -2.104 174.453 176.600 -0.071 0.000 0.949 88 K CA -0.388 55.897 56.287 -0.004 0.000 0.834 88 K CB 1.759 34.225 32.500 -0.057 0.000 1.365 88 K HN 0.530 nan 8.250 nan 0.000 0.437 89 F N 1.435 121.446 119.950 0.101 0.000 2.576 89 F HA 0.397 4.924 4.527 0.000 0.000 0.313 89 F C 1.216 177.041 175.800 0.042 0.000 1.078 89 F CA -0.693 57.360 58.000 0.088 0.000 0.921 89 F CB 1.789 40.880 39.000 0.150 0.000 1.232 89 F HN 0.510 nan 8.300 nan 0.000 0.459 90 R N -0.476 120.102 120.500 0.130 0.000 2.105 90 R HA 0.074 4.414 4.340 0.000 0.000 0.214 90 R C 1.765 178.068 176.300 0.006 0.000 1.091 90 R CA 1.059 57.172 56.100 0.022 0.000 1.007 90 R CB -0.459 29.805 30.300 -0.060 0.000 0.912 90 R HN 0.543 nan 8.270 nan 0.000 0.450 91 S N 0.448 116.138 115.700 -0.016 0.000 2.423 91 S HA -0.073 4.397 4.470 0.000 0.000 0.231 91 S C -0.376 174.216 174.600 -0.012 0.000 1.014 91 S CA 0.727 58.900 58.200 -0.046 0.000 0.965 91 S CB -0.592 62.545 63.200 -0.105 0.000 0.785 91 S HN 0.584 nan 8.310 nan 0.000 0.495 92 N N -0.760 117.972 118.700 0.053 0.000 4.497 92 N HA -0.123 4.617 4.740 0.000 0.000 0.341 92 N C -1.148 174.309 175.510 -0.088 0.000 1.998 92 N CA 0.332 53.413 53.050 0.053 0.000 2.907 92 N CB -0.708 37.813 38.487 0.058 0.000 0.374 92 N HN 0.226 nan 8.380 nan 0.000 0.762 93 L N 0.740 121.819 121.223 -0.241 0.000 2.479 93 L HA 0.544 4.884 4.340 0.000 0.000 0.249 93 L C -1.337 175.364 176.870 -0.282 0.000 1.178 93 L CA -1.458 53.174 54.840 -0.347 0.000 0.811 93 L CB -0.122 41.597 42.059 -0.567 0.000 1.187 93 L HN 0.468 nan 8.230 nan 0.000 0.480 94 P HA 0.150 nan 4.420 nan 0.000 0.296 94 P C -2.627 174.620 177.300 -0.087 0.000 1.295 94 P CA -0.674 62.316 63.100 -0.183 0.000 0.754 94 P CB -0.323 31.216 31.700 -0.268 0.000 1.311 95 P HA 0.047 nan 4.420 nan 0.000 0.291 95 P C -0.398 176.867 177.300 -0.058 0.000 1.340 95 P CA 0.199 63.271 63.100 -0.046 0.000 0.799 95 P CB -0.064 31.629 31.700 -0.012 0.000 0.917 96 T N 1.787 116.287 114.554 -0.091 0.000 3.361 96 T HA -0.205 4.145 4.350 0.000 0.000 0.417 96 T C 0.735 175.394 174.700 -0.069 0.000 0.769 96 T CA 1.242 63.296 62.100 -0.078 0.000 2.085 96 T CB -1.579 67.265 68.868 -0.040 0.000 1.689 96 T HN 0.426 nan 8.240 nan 0.000 0.639 97 S N 2.521 118.156 115.700 -0.108 0.000 2.622 97 S HA 0.387 4.857 4.470 0.000 0.000 0.236 97 S C 0.685 175.227 174.600 -0.097 0.000 0.956 97 S CA -0.380 57.795 58.200 -0.043 0.000 0.971 97 S CB -0.206 63.016 63.200 0.037 0.000 0.782 97 S HN 0.786 nan 8.310 nan 0.000 0.468 98 M N 0.761 120.299 119.600 -0.103 0.000 2.228 98 M HA 0.446 4.926 4.480 0.000 0.000 0.351 98 M C 1.097 177.349 176.300 -0.079 0.000 1.233 98 M CA 1.495 56.752 55.300 -0.071 0.000 1.129 98 M CB 0.119 32.706 32.600 -0.023 0.000 1.604 98 M HN 0.383 nan 8.290 nan 0.000 0.457 99 G N 3.900 112.647 108.800 -0.089 0.000 3.178 99 G HA2 -0.201 3.759 3.960 0.000 0.000 0.200 99 G HA3 -0.201 3.759 3.960 0.000 0.000 0.200 99 G C -0.452 174.370 174.900 -0.130 0.000 1.831 99 G CA -0.183 44.864 45.100 -0.088 0.000 1.470 99 G HN 0.714 nan 8.290 nan 0.000 0.591 100 K N 1.851 122.144 120.400 -0.179 0.000 2.604 100 K HA 0.098 4.418 4.320 0.000 0.000 0.278 100 K C 0.264 176.700 176.600 -0.274 0.000 0.975 100 K CA 0.874 57.021 56.287 -0.233 0.000 1.066 100 K CB 0.240 32.551 32.500 -0.314 0.000 0.840 100 K HN 0.467 nan 8.250 nan 0.000 0.491 101 K N 1.512 121.797 120.400 -0.193 0.000 2.350 101 K HA 0.083 4.403 4.320 0.000 0.000 0.279 101 K C 0.019 176.515 176.600 -0.172 0.000 1.027 101 K CA -0.508 55.697 56.287 -0.137 0.000 0.969 101 K CB 0.653 33.114 32.500 -0.065 0.000 0.954 101 K HN 0.413 nan 8.250 nan 0.000 0.474 102 V N 0.816 120.674 119.914 -0.093 0.000 2.617 102 V HA 0.625 4.745 4.120 0.000 0.000 0.298 102 V C -0.329 175.820 176.094 0.092 0.000 1.048 102 V CA -0.750 61.569 62.300 0.033 0.000 0.964 102 V CB 1.164 33.061 31.823 0.122 0.000 1.004 102 V HN 0.935 nan 8.190 nan 0.000 0.466 103 R N 3.137 123.738 120.500 0.168 0.000 2.774 103 R HA 0.885 5.226 4.340 0.000 0.000 0.272 103 R C -0.932 175.471 176.300 0.172 0.000 1.000 103 R CA -0.486 55.701 56.100 0.145 0.000 0.906 103 R CB 2.009 32.386 30.300 0.129 0.000 1.227 103 R HN 1.110 nan 8.270 nan 0.000 0.468 104 V N 0.000 120.011 119.914 0.161 0.000 2.409 104 V HA 0.000 4.120 4.120 0.000 0.000 0.244 104 V CA 0.000 62.397 62.300 0.161 0.000 1.235 104 V CB 0.000 31.932 31.823 0.181 0.000 1.184 104 V HN 0.000 nan 8.190 nan 0.000 0.556