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 3jst_1_A DATA FIRST_RESID 1 DATA SEQUENCE MARNRLTESE MNEALRALDG WQKVDGREAI TRSFKFKDFS TAFGFMAQAA DATA SEQUENCE LYAEKLDHHP EWFNAYNRVD VTLATHSENG VTELDIKMAR KMNAIAG 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 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 A N 3.102 125.897 122.820 -0.042 0.000 2.524 2 A HA 0.526 4.846 4.320 0.001 0.000 0.250 2 A C 0.855 178.408 177.584 -0.051 0.000 1.078 2 A CA 0.894 52.907 52.037 -0.040 0.000 0.761 2 A CB 0.287 19.265 19.000 -0.035 0.000 1.012 2 A HN 1.122 nan 8.150 nan 0.000 0.500 3 R N 3.145 123.617 120.500 -0.047 0.000 2.223 3 R HA 0.034 4.374 4.340 0.001 0.000 0.198 3 R C 0.812 177.084 176.300 -0.046 0.000 0.984 3 R CA 0.861 56.929 56.100 -0.054 0.000 1.018 3 R CB -1.124 29.149 30.300 -0.045 0.000 0.945 3 R HN 1.018 nan 8.270 nan 0.000 0.479 4 N N 1.605 120.283 118.700 -0.036 0.000 2.344 4 N HA -0.078 4.662 4.740 0.001 0.000 0.236 4 N C -0.193 175.299 175.510 -0.030 0.000 1.279 4 N CA -0.117 52.915 53.050 -0.029 0.000 0.882 4 N CB 0.541 39.014 38.487 -0.024 0.000 1.110 4 N HN 0.640 nan 8.380 nan 0.000 0.436 5 R N 0.641 121.127 120.500 -0.023 0.000 2.615 5 R HA 0.366 4.706 4.340 0.001 0.000 0.270 5 R C -0.101 176.190 176.300 -0.016 0.000 1.081 5 R CA -0.669 55.420 56.100 -0.019 0.000 1.154 5 R CB 0.514 30.807 30.300 -0.012 0.000 1.063 5 R HN 0.478 nan 8.270 nan 0.000 0.519 6 L N 1.753 122.968 121.223 -0.014 0.000 2.375 6 L HA 0.264 4.605 4.340 0.001 0.000 0.271 6 L C 0.860 177.727 176.870 -0.005 0.000 1.107 6 L CA -0.860 53.974 54.840 -0.011 0.000 0.806 6 L CB 1.588 43.639 42.059 -0.012 0.000 1.146 6 L HN 0.921 nan 8.230 nan 0.000 0.447 7 T N -2.518 112.033 114.554 -0.005 0.000 2.766 7 T HA 0.017 4.368 4.350 0.001 0.000 0.295 7 T C 0.917 175.618 174.700 0.003 0.000 1.024 7 T CA -0.440 61.659 62.100 -0.001 0.000 1.018 7 T CB 1.131 69.998 68.868 -0.002 0.000 1.002 7 T HN 0.746 nan 8.240 nan 0.000 0.532 8 E N 0.310 120.513 120.200 0.006 0.000 2.110 8 E HA -0.144 4.206 4.350 0.001 0.000 0.193 8 E C 2.241 178.847 176.600 0.009 0.000 0.988 8 E CA 1.277 57.683 56.400 0.010 0.000 0.804 8 E CB -0.224 29.483 29.700 0.011 0.000 0.745 8 E HN 0.715 nan 8.360 nan 0.000 0.458 9 S N 0.625 116.328 115.700 0.006 0.000 2.356 9 S HA -0.181 4.290 4.470 0.001 0.000 0.223 9 S C 1.725 176.327 174.600 0.003 0.000 1.032 9 S CA 1.328 59.531 58.200 0.005 0.000 1.005 9 S CB -0.241 62.961 63.200 0.003 0.000 0.867 9 S HN 0.324 nan 8.310 nan 0.000 0.449 10 E N 0.769 120.970 120.200 0.000 0.000 2.077 10 E HA -0.155 4.195 4.350 0.001 0.000 0.193 10 E C 2.083 178.681 176.600 -0.003 0.000 0.989 10 E CA 1.023 57.421 56.400 -0.004 0.000 0.800 10 E CB -0.203 29.492 29.700 -0.008 0.000 0.746 10 E HN 0.447 nan 8.360 nan 0.000 0.452 11 M N 1.006 120.607 119.600 0.001 0.000 2.086 11 M HA -0.188 4.292 4.480 0.001 0.000 0.261 11 M C 1.586 177.894 176.300 0.013 0.000 1.067 11 M CA 1.442 56.746 55.300 0.006 0.000 1.116 11 M CB -0.038 32.571 32.600 0.014 0.000 1.348 11 M HN 0.010 nan 8.290 nan 0.000 0.407 12 N N 0.583 119.293 118.700 0.016 0.000 2.104 12 N HA -0.220 4.521 4.740 0.001 0.000 0.190 12 N C 1.585 177.104 175.510 0.016 0.000 1.024 12 N CA 1.684 54.745 53.050 0.020 0.000 0.853 12 N CB -0.577 37.920 38.487 0.017 0.000 1.008 12 N HN 0.417 nan 8.380 nan 0.000 0.424 13 E N 0.948 121.153 120.200 0.009 0.000 2.051 13 E HA -0.000 4.350 4.350 0.001 0.000 0.192 13 E C 1.778 178.379 176.600 0.003 0.000 0.991 13 E CA 1.350 57.753 56.400 0.005 0.000 0.799 13 E CB -0.418 29.282 29.700 0.001 0.000 0.748 13 E HN 0.316 nan 8.360 nan 0.000 0.449 14 A N 0.288 123.106 122.820 -0.004 0.000 1.972 14 A HA -0.112 4.208 4.320 0.001 0.000 0.219 14 A C 2.264 179.842 177.584 -0.010 0.000 1.169 14 A CA 1.282 53.310 52.037 -0.016 0.000 0.635 14 A CB -0.686 18.296 19.000 -0.031 0.000 0.810 14 A HN 0.346 nan 8.150 nan 0.000 0.446 15 L N -1.024 120.205 121.223 0.011 0.000 2.201 15 L HA -0.161 4.180 4.340 0.001 0.000 0.212 15 L C 2.718 179.619 176.870 0.052 0.000 1.105 15 L CA 0.934 55.800 54.840 0.044 0.000 0.775 15 L CB -0.389 41.714 42.059 0.073 0.000 0.913 15 L HN 0.364 nan 8.230 nan 0.000 0.440 16 R N 0.042 120.562 120.500 0.033 0.000 2.105 16 R HA -0.148 4.193 4.340 0.001 0.000 0.239 16 R C 2.172 178.492 176.300 0.035 0.000 1.135 16 R CA 1.434 57.553 56.100 0.032 0.000 0.967 16 R CB -0.424 29.888 30.300 0.020 0.000 0.861 16 R HN 0.335 nan 8.270 nan 0.000 0.442 17 A N 0.548 123.383 122.820 0.025 0.000 2.238 17 A HA 0.112 4.432 4.320 0.001 0.000 0.208 17 A C 0.771 178.380 177.584 0.041 0.000 1.177 17 A CA 0.258 52.309 52.037 0.024 0.000 0.804 17 A CB 0.161 19.165 19.000 0.005 0.000 0.823 17 A HN 0.106 nan 8.150 nan 0.000 0.482 18 L N 1.299 122.559 121.223 0.062 0.000 2.371 18 L HA 0.236 4.577 4.340 0.001 0.000 0.262 18 L C -0.663 176.369 176.870 0.270 0.000 1.054 18 L CA -0.787 54.127 54.840 0.123 0.000 0.924 18 L CB 0.621 42.662 42.059 -0.030 0.000 1.295 18 L HN 0.124 nan 8.230 nan 0.000 0.441 19 D N 2.084 122.610 120.400 0.209 0.000 2.533 19 D HA 0.234 4.874 4.640 0.001 0.000 0.236 19 D C 1.338 177.713 176.300 0.126 0.000 1.137 19 D CA 1.791 55.874 54.000 0.140 0.000 0.867 19 D CB 0.951 41.802 40.800 0.085 0.000 1.170 19 D HN 0.690 nan 8.370 nan 0.000 0.474 20 G N 2.386 111.187 108.800 0.001 0.000 2.205 20 G HA2 -0.291 3.669 3.960 0.001 0.000 0.261 20 G HA3 -0.291 3.669 3.960 0.001 0.000 0.261 20 G C -0.007 174.736 174.900 -0.262 0.000 0.980 20 G CA 0.171 45.155 45.100 -0.193 0.000 0.632 20 G HN 0.475 nan 8.290 nan 0.000 0.533 21 W N 1.319 122.575 121.300 -0.074 0.000 2.376 21 W HA 0.724 5.385 4.660 0.001 0.000 0.322 21 W C 0.642 177.148 176.519 -0.022 0.000 1.160 21 W CA -0.389 56.933 57.345 -0.038 0.000 1.218 21 W CB 0.852 30.316 29.460 0.007 0.000 1.205 21 W HN 0.217 nan 8.180 nan 0.000 0.559 22 Q N 1.483 121.407 119.800 0.207 0.000 2.456 22 Q HA 0.298 4.638 4.340 0.001 0.000 0.283 22 Q C -0.897 175.190 176.000 0.145 0.000 1.084 22 Q CA -1.444 54.435 55.803 0.127 0.000 0.801 22 Q CB 2.683 31.448 28.738 0.045 0.000 1.434 22 Q HN 0.331 nan 8.270 nan 0.000 0.419 23 K N 0.905 121.367 120.400 0.102 0.000 2.401 23 K HA 0.196 4.517 4.320 0.001 0.000 0.278 23 K C -0.656 175.989 176.600 0.076 0.000 1.018 23 K CA -0.218 56.123 56.287 0.090 0.000 0.981 23 K CB 0.643 33.180 32.500 0.062 0.000 0.933 23 K HN 0.376 nan 8.250 nan 0.000 0.477 24 V N 4.242 124.205 119.914 0.082 0.000 2.572 24 V HA -0.068 4.053 4.120 0.001 0.000 0.291 24 V C 0.352 176.473 176.094 0.045 0.000 1.039 24 V CA -0.214 62.124 62.300 0.064 0.000 1.055 24 V CB 0.943 32.811 31.823 0.075 0.000 0.969 24 V HN 0.838 nan 8.190 nan 0.000 0.482 25 D N 4.127 124.546 120.400 0.033 0.000 2.451 25 D HA 0.212 4.852 4.640 0.001 0.000 0.254 25 D C 1.193 177.508 176.300 0.024 0.000 1.204 25 D CA 1.503 55.517 54.000 0.024 0.000 0.896 25 D CB 0.642 41.451 40.800 0.015 0.000 1.136 25 D HN 0.963 nan 8.370 nan 0.000 0.499 26 G N 3.948 112.762 108.800 0.023 0.000 2.162 26 G HA2 -0.243 3.717 3.960 0.001 0.000 0.260 26 G HA3 -0.243 3.717 3.960 0.001 0.000 0.260 26 G C 0.300 175.216 174.900 0.026 0.000 0.976 26 G CA 0.050 45.163 45.100 0.022 0.000 0.655 26 G HN 0.559 nan 8.290 nan 0.000 0.533 27 R N -0.140 120.380 120.500 0.033 0.000 2.673 27 R HA 0.409 4.749 4.340 0.001 0.000 0.281 27 R C -0.638 175.688 176.300 0.044 0.000 0.991 27 R CA -0.906 55.218 56.100 0.040 0.000 0.896 27 R CB 1.153 31.482 30.300 0.048 0.000 1.201 27 R HN 0.167 nan 8.270 nan 0.000 0.457 28 E N 1.753 121.978 120.200 0.041 0.000 1.852 28 E HA 0.410 4.760 4.350 0.001 0.000 0.276 28 E C -0.513 176.121 176.600 0.057 0.000 1.163 28 E CA -0.124 56.301 56.400 0.041 0.000 1.117 28 E CB 0.346 30.063 29.700 0.029 0.000 1.124 28 E HN 0.581 nan 8.360 nan 0.000 0.458 29 A N 1.956 124.819 122.820 0.072 0.000 2.608 29 A HA 0.684 5.004 4.320 0.001 0.000 0.292 29 A C -0.766 176.895 177.584 0.129 0.000 1.066 29 A CA -0.908 51.189 52.037 0.100 0.000 0.676 29 A CB 1.012 20.076 19.000 0.107 0.000 1.277 29 A HN 0.373 nan 8.150 nan 0.000 0.413 30 I N -1.622 119.058 120.570 0.184 0.000 2.740 30 I HA 0.944 5.115 4.170 0.001 0.000 0.303 30 I C -0.395 175.994 176.117 0.454 0.000 1.044 30 I CA -0.579 60.891 61.300 0.283 0.000 1.064 30 I CB 2.328 40.485 38.000 0.261 0.000 1.249 30 I HN 0.637 nan 8.210 nan 0.000 0.433 31 T N 3.005 117.829 114.554 0.450 0.000 2.923 31 T HA 0.542 4.892 4.350 0.001 0.000 0.311 31 T C -1.357 173.183 174.700 -0.266 0.000 1.183 31 T CA -0.681 61.538 62.100 0.198 0.000 1.020 31 T CB 1.832 70.756 68.868 0.094 0.000 1.165 31 T HN 0.916 nan 8.240 nan 0.000 0.482 32 R N 2.125 122.142 120.500 -0.806 0.000 2.651 32 R HA 0.673 5.013 4.340 0.001 0.000 0.278 32 R C -1.400 174.511 176.300 -0.648 0.000 1.010 32 R CA -0.538 54.927 56.100 -1.058 0.000 0.896 32 R CB 1.825 30.838 30.300 -2.144 0.000 1.211 32 R HN 0.603 nan 8.270 nan 0.000 0.456 33 S N 3.802 119.180 115.700 -0.537 0.000 2.420 33 S HA 0.418 4.889 4.470 0.001 0.000 0.313 33 S C -0.953 173.359 174.600 -0.481 0.000 1.079 33 S CA -0.430 57.587 58.200 -0.306 0.000 1.104 33 S CB 0.223 63.319 63.200 -0.173 0.000 0.969 33 S HN 0.328 nan 8.310 nan 0.000 0.471 34 F N 2.420 122.180 119.950 -0.316 0.000 2.385 34 F HA 0.527 5.054 4.527 0.001 0.000 0.336 34 F C 0.539 175.999 175.800 -0.566 0.000 1.100 34 F CA -0.746 56.912 58.000 -0.570 0.000 1.116 34 F CB 0.984 39.503 39.000 -0.802 0.000 1.166 34 F HN 0.245 nan 8.300 nan 0.000 0.511 35 K N 3.436 123.516 120.400 -0.533 0.000 2.502 35 K HA 0.524 4.844 4.320 0.001 0.000 0.254 35 K C -1.671 174.610 176.600 -0.531 0.000 0.947 35 K CA -0.255 55.810 56.287 -0.370 0.000 0.834 35 K CB 0.510 32.893 32.500 -0.196 0.000 1.112 35 K HN 0.347 nan 8.250 nan 0.000 0.427 36 F N 2.243 122.155 119.950 -0.062 0.000 2.518 36 F HA 0.362 4.889 4.527 0.001 0.000 0.338 36 F C 1.641 177.403 175.800 -0.065 0.000 1.065 36 F CA -0.613 57.339 58.000 -0.080 0.000 1.012 36 F CB 1.111 40.032 39.000 -0.131 0.000 1.297 36 F HN 0.528 nan 8.300 nan 0.000 0.489 37 K N -0.843 119.650 120.400 0.155 0.000 2.228 37 K HA 0.064 4.384 4.320 0.001 0.000 0.202 37 K C -0.785 175.838 176.600 0.039 0.000 1.051 37 K CA 1.240 57.575 56.287 0.081 0.000 0.960 37 K CB -0.338 32.205 32.500 0.071 0.000 0.743 37 K HN 0.708 nan 8.250 nan 0.000 0.458 38 D N -1.851 118.517 120.400 -0.054 0.000 2.692 38 D HA 0.007 4.648 4.640 0.001 0.000 0.303 38 D C 0.105 176.152 176.300 -0.423 0.000 1.278 38 D CA -0.896 52.935 54.000 -0.281 0.000 0.852 38 D CB -0.174 40.590 40.800 -0.059 0.000 1.375 38 D HN -0.109 nan 8.370 nan 0.000 0.453 39 F N 0.672 120.155 119.950 -0.779 0.000 2.134 39 F HA -0.111 4.416 4.527 0.001 0.000 0.299 39 F C 2.372 178.058 175.800 -0.188 0.000 1.097 39 F CA 2.306 60.036 58.000 -0.450 0.000 1.264 39 F CB -0.290 38.547 39.000 -0.271 0.000 1.001 39 F HN 0.349 nan 8.300 nan 0.000 0.479 40 S N -0.603 114.987 115.700 -0.183 0.000 2.365 40 S HA -0.233 4.238 4.470 0.001 0.000 0.225 40 S C 2.043 176.489 174.600 -0.256 0.000 1.039 40 S CA 2.312 60.402 58.200 -0.182 0.000 1.033 40 S CB -0.803 62.384 63.200 -0.023 0.000 0.887 40 S HN 0.571 nan 8.310 nan 0.000 0.447 41 T N 1.952 116.354 114.554 -0.254 0.000 2.777 41 T HA 0.073 4.423 4.350 0.001 0.000 0.266 41 T C 2.122 176.421 174.700 -0.669 0.000 1.040 41 T CA 1.263 63.168 62.100 -0.325 0.000 1.141 41 T CB -0.774 67.990 68.868 -0.173 0.000 0.868 41 T HN 0.542 nan 8.240 nan 0.000 0.444 42 A N 1.184 123.575 122.820 -0.716 0.000 1.908 42 A HA -0.061 4.259 4.320 0.001 0.000 0.218 42 A C 2.014 179.259 177.584 -0.564 0.000 1.181 42 A CA 1.409 52.942 52.037 -0.840 0.000 0.627 42 A CB -0.957 17.850 19.000 -0.323 0.000 0.818 42 A HN 0.470 nan 8.150 nan 0.000 0.445 43 F N 1.161 120.644 119.950 -0.778 0.000 2.186 43 F HA 0.046 4.573 4.527 0.001 0.000 0.299 43 F C 2.288 177.840 175.800 -0.413 0.000 1.090 43 F CA 1.161 58.757 58.000 -0.673 0.000 1.307 43 F CB -0.799 37.660 39.000 -0.902 0.000 1.019 43 F HN 0.191 nan 8.300 nan 0.000 0.489 44 G N -0.076 108.443 108.800 -0.468 0.000 2.440 44 G HA2 -0.361 3.599 3.960 0.001 0.000 0.218 44 G HA3 -0.361 3.599 3.960 0.001 0.000 0.218 44 G C 1.722 176.393 174.900 -0.382 0.000 1.154 44 G CA 0.942 45.791 45.100 -0.419 0.000 0.767 44 G HN 0.477 nan 8.290 nan 0.000 0.552 45 F N 1.153 120.776 119.950 -0.546 0.000 2.095 45 F HA -0.047 4.480 4.527 0.001 0.000 0.298 45 F C 2.744 178.370 175.800 -0.291 0.000 1.104 45 F CA 1.882 59.616 58.000 -0.443 0.000 1.232 45 F CB -0.140 38.450 39.000 -0.684 0.000 0.987 45 F HN 0.084 nan 8.300 nan 0.000 0.475 46 M N 0.227 119.599 119.600 -0.381 0.000 2.159 46 M HA -0.164 4.317 4.480 0.001 0.000 0.263 46 M C 2.489 178.606 176.300 -0.304 0.000 1.063 46 M CA 1.605 56.668 55.300 -0.394 0.000 1.110 46 M CB -0.800 31.460 32.600 -0.565 0.000 1.374 46 M HN 0.363 nan 8.290 nan 0.000 0.411 47 A N 0.225 122.719 122.820 -0.542 0.000 1.877 47 A HA -0.219 4.101 4.320 0.001 0.000 0.216 47 A C 2.018 179.450 177.584 -0.253 0.000 1.186 47 A CA 1.635 53.401 52.037 -0.452 0.000 0.620 47 A CB -0.741 17.879 19.000 -0.633 0.000 0.822 47 A HN 0.560 nan 8.150 nan 0.000 0.443 48 Q N -0.808 118.825 119.800 -0.278 0.000 2.084 48 Q HA -0.092 4.248 4.340 0.001 0.000 0.202 48 Q C 2.442 178.337 176.000 -0.176 0.000 0.978 48 Q CA 1.312 56.992 55.803 -0.204 0.000 0.844 48 Q CB -0.375 28.237 28.738 -0.210 0.000 0.898 48 Q HN 0.684 nan 8.270 nan 0.000 0.426 49 A N 1.187 123.845 122.820 -0.270 0.000 1.933 49 A HA -0.114 4.207 4.320 0.001 0.000 0.218 49 A C 2.311 179.862 177.584 -0.055 0.000 1.175 49 A CA 1.526 53.440 52.037 -0.204 0.000 0.628 49 A CB -0.715 18.073 19.000 -0.354 0.000 0.814 49 A HN 0.395 nan 8.150 nan 0.000 0.444 50 A N -0.019 122.828 122.820 0.045 0.000 1.908 50 A HA -0.081 4.240 4.320 0.001 0.000 0.218 50 A C 2.157 179.758 177.584 0.028 0.000 1.181 50 A CA 1.517 53.604 52.037 0.084 0.000 0.627 50 A CB -0.650 18.435 19.000 0.143 0.000 0.818 50 A HN 0.488 nan 8.150 nan 0.000 0.445 51 L N -2.322 118.906 121.223 0.007 0.000 2.013 51 L HA -0.243 4.097 4.340 0.001 0.000 0.212 51 L C 2.632 179.524 176.870 0.037 0.000 1.073 51 L CA 2.077 56.926 54.840 0.014 0.000 0.753 51 L CB -0.722 41.339 42.059 0.004 0.000 0.890 51 L HN 0.552 nan 8.230 nan 0.000 0.432 52 Y N 0.466 120.708 120.300 -0.098 0.000 2.293 52 Y HA -0.176 4.374 4.550 0.001 0.000 0.291 52 Y C 2.462 178.283 175.900 -0.132 0.000 1.137 52 Y CA 0.770 58.808 58.100 -0.105 0.000 1.202 52 Y CB -0.317 38.077 38.460 -0.110 0.000 0.990 52 Y HN 0.112 nan 8.280 nan 0.000 0.537 53 A N 0.026 122.757 122.820 -0.148 0.000 1.908 53 A HA -0.177 4.143 4.320 0.001 0.000 0.218 53 A C 2.133 179.479 177.584 -0.396 0.000 1.181 53 A CA 1.936 53.773 52.037 -0.334 0.000 0.627 53 A CB -0.491 18.349 19.000 -0.267 0.000 0.818 53 A HN 0.449 nan 8.150 nan 0.000 0.445 54 E N -0.441 119.660 120.200 -0.166 0.000 2.158 54 E HA -0.129 4.222 4.350 0.001 0.000 0.191 54 E C 1.955 178.480 176.600 -0.126 0.000 0.982 54 E CA 1.001 57.355 56.400 -0.078 0.000 0.823 54 E CB -0.204 29.510 29.700 0.024 0.000 0.766 54 E HN 0.736 nan 8.360 nan 0.000 0.468 55 K N 0.868 121.166 120.400 -0.169 0.000 2.026 55 K HA -0.083 4.237 4.320 0.001 0.000 0.208 55 K C 2.019 178.459 176.600 -0.265 0.000 1.048 55 K CA 0.942 57.116 56.287 -0.189 0.000 0.929 55 K CB 0.007 32.400 32.500 -0.179 0.000 0.713 55 K HN 0.073 nan 8.250 nan 0.000 0.439 56 L N 0.281 121.259 121.223 -0.409 0.000 2.509 56 L HA 0.002 4.343 4.340 0.001 0.000 0.222 56 L C 0.148 176.878 176.870 -0.234 0.000 1.123 56 L CA 0.126 54.749 54.840 -0.361 0.000 0.856 56 L CB -0.201 41.571 42.059 -0.479 0.000 0.985 56 L HN 0.341 nan 8.230 nan 0.000 0.456 57 D N 0.854 121.107 120.400 -0.245 0.000 2.697 57 D HA -0.289 4.351 4.640 0.001 0.000 0.238 57 D C -0.239 175.926 176.300 -0.225 0.000 1.152 57 D CA 0.822 54.704 54.000 -0.196 0.000 0.666 57 D CB -1.009 39.762 40.800 -0.048 0.000 1.037 57 D HN 0.504 nan 8.370 nan 0.000 0.423 58 H N 0.208 118.901 119.070 -0.628 0.000 3.240 58 H HA 0.454 5.011 4.556 0.001 0.000 0.326 58 H C -1.213 173.780 175.328 -0.557 0.000 1.015 58 H CA -0.605 55.183 56.048 -0.434 0.000 1.504 58 H CB 0.577 30.167 29.762 -0.287 0.000 1.754 58 H HN 0.198 nan 8.280 nan 0.000 0.505 59 H N 5.037 123.843 119.070 -0.440 0.000 2.469 59 H HA 0.374 4.931 4.556 0.001 0.000 0.342 59 H C -2.036 173.015 175.328 -0.461 0.000 1.115 59 H CA -1.707 54.112 56.048 -0.381 0.000 1.204 59 H CB 1.232 30.854 29.762 -0.235 0.000 1.492 59 H HN 0.518 nan 8.280 nan 0.000 0.499 60 P HA 0.122 nan 4.420 nan 0.000 0.276 60 P C -0.705 176.430 177.300 -0.275 0.000 1.252 60 P CA -0.621 62.229 63.100 -0.417 0.000 0.802 60 P CB 1.310 32.588 31.700 -0.704 0.000 1.035 61 E N 0.955 121.124 120.200 -0.052 0.000 2.115 61 E HA 0.335 4.686 4.350 0.001 0.000 0.282 61 E C -0.848 175.941 176.600 0.315 0.000 0.987 61 E CA -0.357 56.118 56.400 0.125 0.000 0.797 61 E CB 0.571 30.354 29.700 0.138 0.000 1.086 61 E HN 0.396 nan 8.360 nan 0.000 0.397 62 W N 3.577 124.991 121.300 0.191 0.000 3.217 62 W HA 0.558 5.219 4.660 0.000 0.000 0.323 62 W C -2.128 174.558 176.519 0.278 0.000 1.216 62 W CA -2.008 55.482 57.345 0.243 0.000 1.194 62 W CB -0.258 29.348 29.460 0.243 0.000 1.397 62 W HN 0.342 nan 8.180 nan 0.000 0.537 63 F N 3.913 124.040 119.950 0.295 0.000 2.520 63 F HA 0.562 5.089 4.527 0.001 0.000 0.322 63 F C -0.767 175.091 175.800 0.095 0.000 1.103 63 F CA -0.706 57.382 58.000 0.146 0.000 0.926 63 F CB 1.499 40.583 39.000 0.140 0.000 1.154 63 F HN 0.524 nan 8.300 nan 0.000 0.453 64 N N 4.274 122.538 118.700 -0.728 0.000 2.258 64 N HA 0.729 5.470 4.740 0.001 0.000 0.299 64 N C -2.125 172.935 175.510 -0.750 0.000 1.047 64 N CA -0.500 52.239 53.050 -0.517 0.000 0.814 64 N CB 2.142 40.478 38.487 -0.250 0.000 1.413 64 N HN 0.856 nan 8.380 nan 0.000 0.478 65 A N 3.608 126.236 122.820 -0.319 0.000 2.569 65 A HA 0.416 4.736 4.320 0.001 0.000 0.282 65 A C -0.298 177.384 177.584 0.165 0.000 1.165 65 A CA -0.421 51.559 52.037 -0.095 0.000 0.747 65 A CB 0.069 19.099 19.000 0.049 0.000 1.215 65 A HN 0.906 nan 8.150 nan 0.000 0.431 66 Y N 2.780 123.110 120.300 0.051 0.000 2.798 66 Y HA -0.493 4.058 4.550 0.001 0.000 0.472 66 Y C 1.427 177.492 175.900 0.274 0.000 1.128 66 Y CA 3.283 61.479 58.100 0.160 0.000 2.775 66 Y CB -0.721 37.782 38.460 0.070 0.000 1.152 66 Y HN 0.782 nan 8.280 nan 0.000 0.616 67 N N 1.908 120.585 118.700 -0.038 0.000 2.280 67 N HA 0.132 4.873 4.740 0.001 0.000 0.192 67 N C -0.372 175.228 175.510 0.150 0.000 1.109 67 N CA 0.555 53.567 53.050 -0.064 0.000 0.855 67 N CB -0.072 38.344 38.487 -0.118 0.000 0.974 67 N HN 0.530 nan 8.380 nan 0.000 0.482 68 R N 0.259 120.855 120.500 0.160 0.000 2.346 68 R HA 0.558 4.899 4.340 0.001 0.000 0.311 68 R C -1.006 175.402 176.300 0.180 0.000 0.983 68 R CA -0.666 55.529 56.100 0.159 0.000 0.880 68 R CB 2.134 32.540 30.300 0.177 0.000 1.100 68 R HN -0.118 nan 8.270 nan 0.000 0.453 69 V N 3.226 123.276 119.914 0.226 0.000 2.443 69 V HA 0.202 4.323 4.120 0.001 0.000 0.293 69 V C -0.801 175.511 176.094 0.362 0.000 1.021 69 V CA -0.982 61.485 62.300 0.279 0.000 0.848 69 V CB 1.794 33.812 31.823 0.325 0.000 0.998 69 V HN 0.684 nan 8.190 nan 0.000 0.424 70 D N 3.823 124.457 120.400 0.390 0.000 2.233 70 D HA 0.536 5.177 4.640 0.001 0.000 0.240 70 D C -0.477 176.081 176.300 0.430 0.000 1.074 70 D CA -0.097 54.105 54.000 0.337 0.000 0.838 70 D CB 2.514 43.488 40.800 0.290 0.000 1.124 70 D HN 0.278 nan 8.370 nan 0.000 0.475 71 V N 2.164 122.305 119.914 0.379 0.000 2.495 71 V HA 0.454 4.574 4.120 0.001 0.000 0.298 71 V C 0.245 176.542 176.094 0.338 0.000 1.031 71 V CA -0.517 62.060 62.300 0.461 0.000 0.871 71 V CB 2.106 34.316 31.823 0.645 0.000 0.988 71 V HN 0.481 nan 8.190 nan 0.000 0.432 72 T N 6.212 120.961 114.554 0.325 0.000 2.824 72 T HA 0.711 5.062 4.350 0.001 0.000 0.282 72 T C -0.639 174.209 174.700 0.247 0.000 0.993 72 T CA -0.353 61.916 62.100 0.282 0.000 0.967 72 T CB 1.099 70.084 68.868 0.194 0.000 0.960 72 T HN 0.384 nan 8.240 nan 0.000 0.441 73 L N 2.632 124.014 121.223 0.266 0.000 2.356 73 L HA 0.902 5.242 4.340 0.001 0.000 0.277 73 L C -0.173 176.779 176.870 0.137 0.000 0.996 73 L CA -0.856 54.083 54.840 0.165 0.000 0.822 73 L CB 1.658 43.812 42.059 0.157 0.000 1.256 73 L HN 0.789 nan 8.230 nan 0.000 0.413 74 A N 1.506 124.392 122.820 0.109 0.000 2.609 74 A HA 0.816 5.137 4.320 0.001 0.000 0.291 74 A C -0.895 176.788 177.584 0.164 0.000 1.096 74 A CA -0.518 51.592 52.037 0.120 0.000 0.684 74 A CB 1.989 21.047 19.000 0.097 0.000 1.282 74 A HN 0.481 nan 8.150 nan 0.000 0.412 75 T N 1.319 115.978 114.554 0.175 0.000 2.770 75 T HA 0.275 4.625 4.350 0.001 0.000 0.297 75 T C 1.094 175.882 174.700 0.146 0.000 0.997 75 T CA -0.150 62.086 62.100 0.226 0.000 0.949 75 T CB 0.426 69.380 68.868 0.142 0.000 0.941 75 T HN 0.728 nan 8.240 nan 0.000 0.457 76 H N 3.617 122.733 119.070 0.075 0.000 2.319 76 H HA -0.126 4.430 4.556 0.001 0.000 0.299 76 H C 2.099 177.450 175.328 0.039 0.000 1.092 76 H CA 2.380 58.456 56.048 0.046 0.000 1.302 76 H CB 0.030 29.814 29.762 0.037 0.000 1.373 76 H HN 0.632 nan 8.280 nan 0.000 0.497 77 S N 0.185 115.934 115.700 0.082 0.000 2.419 77 S HA -0.089 4.381 4.470 0.001 0.000 0.233 77 S C 1.508 176.079 174.600 -0.048 0.000 1.016 77 S CA 1.187 59.395 58.200 0.014 0.000 0.974 77 S CB 0.017 63.265 63.200 0.081 0.000 0.786 77 S HN 0.430 nan 8.310 nan 0.000 0.492 78 E N 0.946 121.128 120.200 -0.030 0.000 2.481 78 E HA 0.193 4.543 4.350 0.001 0.000 0.198 78 E C 0.075 176.647 176.600 -0.046 0.000 1.027 78 E CA -0.146 56.233 56.400 -0.034 0.000 0.900 78 E CB -0.382 29.308 29.700 -0.017 0.000 0.993 78 E HN 0.523 nan 8.360 nan 0.000 0.482 79 N N 0.805 119.460 118.700 -0.076 0.000 2.725 79 N HA -0.198 4.542 4.740 0.001 0.000 0.251 79 N C -0.294 175.203 175.510 -0.020 0.000 1.031 79 N CA 1.184 54.193 53.050 -0.069 0.000 0.720 79 N CB -0.887 37.550 38.487 -0.083 0.000 0.930 79 N HN 0.400 nan 8.380 nan 0.000 0.543 80 G N -2.661 106.141 108.800 0.003 0.000 2.340 80 G HA2 0.398 4.359 3.960 0.001 0.000 0.299 80 G HA3 0.398 4.359 3.960 0.001 0.000 0.299 80 G C -1.338 173.580 174.900 0.030 0.000 1.291 80 G CA -0.207 44.903 45.100 0.016 0.000 0.841 80 G HN 0.365 nan 8.290 nan 0.000 0.500 81 V N 1.407 121.335 119.914 0.024 0.000 2.461 81 V HA 0.627 4.748 4.120 0.001 0.000 0.275 81 V C 0.935 177.025 176.094 -0.008 0.000 1.047 81 V CA 0.592 62.904 62.300 0.020 0.000 0.955 81 V CB 0.505 32.340 31.823 0.019 0.000 0.988 81 V HN 1.239 nan 8.190 nan 0.000 0.471 82 T N 0.561 115.099 114.554 -0.028 0.000 2.831 82 T HA 0.429 4.779 4.350 0.001 0.000 0.287 82 T C 0.765 175.407 174.700 -0.096 0.000 1.070 82 T CA -0.364 61.699 62.100 -0.062 0.000 1.010 82 T CB 1.736 70.556 68.868 -0.079 0.000 1.264 82 T HN 0.439 nan 8.240 nan 0.000 0.532 83 E N 0.054 120.191 120.200 -0.104 0.000 2.160 83 E HA -0.063 4.288 4.350 0.001 0.000 0.195 83 E C 1.793 178.296 176.600 -0.162 0.000 0.991 83 E CA 1.385 57.718 56.400 -0.112 0.000 0.810 83 E CB -0.896 28.750 29.700 -0.091 0.000 0.742 83 E HN 0.650 nan 8.360 nan 0.000 0.466 84 L N 0.534 121.599 121.223 -0.264 0.000 2.042 84 L HA -0.207 4.134 4.340 0.001 0.000 0.210 84 L C 1.965 178.624 176.870 -0.351 0.000 1.076 84 L CA 1.609 56.170 54.840 -0.465 0.000 0.749 84 L CB -0.493 40.990 42.059 -0.961 0.000 0.893 84 L HN 0.184 nan 8.230 nan 0.000 0.432 85 D N 0.110 120.393 120.400 -0.195 0.000 2.144 85 D HA -0.137 4.503 4.640 0.001 0.000 0.200 85 D C 2.261 178.477 176.300 -0.141 0.000 0.978 85 D CA 1.073 55.063 54.000 -0.016 0.000 0.833 85 D CB 0.081 40.899 40.800 0.030 0.000 0.961 85 D HN 0.225 nan 8.370 nan 0.000 0.470 86 I N 1.609 122.089 120.570 -0.149 0.000 2.226 86 I HA -0.204 3.967 4.170 0.001 0.000 0.245 86 I C 2.225 178.258 176.117 -0.141 0.000 1.100 86 I CA 1.082 62.278 61.300 -0.174 0.000 1.374 86 I CB -0.885 37.043 38.000 -0.121 0.000 1.057 86 I HN -0.023 nan 8.210 nan 0.000 0.413 87 K N -0.071 120.284 120.400 -0.076 0.000 2.057 87 K HA -0.212 4.108 4.320 0.001 0.000 0.207 87 K C 2.098 178.760 176.600 0.104 0.000 1.049 87 K CA 1.546 57.846 56.287 0.022 0.000 0.931 87 K CB -0.262 32.276 32.500 0.063 0.000 0.714 87 K HN 0.124 nan 8.250 nan 0.000 0.440 88 M N 1.075 120.736 119.600 0.101 0.000 2.099 88 M HA -0.063 4.418 4.480 0.001 0.000 0.262 88 M C 2.020 178.328 176.300 0.012 0.000 1.067 88 M CA 1.658 57.053 55.300 0.158 0.000 1.124 88 M CB -0.402 32.286 32.600 0.146 0.000 1.353 88 M HN 0.110 nan 8.290 nan 0.000 0.410 89 A N 0.146 122.820 122.820 -0.243 0.000 1.908 89 A HA -0.216 4.104 4.320 0.001 0.000 0.218 89 A C 2.386 179.882 177.584 -0.146 0.000 1.181 89 A CA 2.101 53.803 52.037 -0.557 0.000 0.627 89 A CB -0.874 17.195 19.000 -1.551 0.000 0.818 89 A HN 0.630 nan 8.150 nan 0.000 0.445 90 R N -0.410 120.004 120.500 -0.144 0.000 2.083 90 R HA -0.222 4.118 4.340 0.001 0.000 0.237 90 R C 2.207 178.502 176.300 -0.008 0.000 1.137 90 R CA 2.130 58.203 56.100 -0.046 0.000 0.951 90 R CB -0.228 30.034 30.300 -0.064 0.000 0.851 90 R HN 0.364 nan 8.270 nan 0.000 0.434 91 K N 0.479 120.824 120.400 -0.093 0.000 2.057 91 K HA -0.060 4.261 4.320 0.001 0.000 0.206 91 K C 2.084 178.659 176.600 -0.042 0.000 1.050 91 K CA 1.806 57.958 56.287 -0.225 0.000 0.935 91 K CB -0.166 31.920 32.500 -0.689 0.000 0.715 91 K HN 0.188 nan 8.250 nan 0.000 0.439 92 M N 0.399 120.069 119.600 0.118 0.000 2.108 92 M HA -0.190 4.291 4.480 0.001 0.000 0.261 92 M C 1.624 178.229 176.300 0.508 0.000 1.066 92 M CA 1.668 57.170 55.300 0.336 0.000 1.107 92 M CB -0.455 32.511 32.600 0.609 0.000 1.356 92 M HN 0.145 nan 8.290 nan 0.000 0.406 93 N N 0.615 119.624 118.700 0.516 0.000 2.166 93 N HA -0.087 4.653 4.740 0.001 0.000 0.186 93 N C 1.619 177.297 175.510 0.280 0.000 1.019 93 N CA 1.668 54.999 53.050 0.468 0.000 0.856 93 N CB -0.370 38.353 38.487 0.393 0.000 0.993 93 N HN 0.353 nan 8.380 nan 0.000 0.426 94 A N 0.527 123.450 122.820 0.170 0.000 1.898 94 A HA -0.017 4.303 4.320 0.001 0.000 0.216 94 A C 2.253 179.900 177.584 0.106 0.000 1.181 94 A CA 0.827 52.920 52.037 0.093 0.000 0.620 94 A CB -0.577 18.428 19.000 0.009 0.000 0.819 94 A HN 0.213 nan 8.150 nan 0.000 0.442 95 I N -0.150 120.493 120.570 0.121 0.000 2.179 95 I HA -0.267 3.904 4.170 0.001 0.000 0.242 95 I C 2.944 179.212 176.117 0.251 0.000 1.088 95 I CA 1.176 62.555 61.300 0.131 0.000 1.357 95 I CB -0.313 37.727 38.000 0.067 0.000 1.051 95 I HN 0.333 nan 8.210 nan 0.000 0.409 96 A N 0.424 123.475 122.820 0.384 0.000 1.969 96 A HA 0.184 4.504 4.320 0.001 0.000 0.218 96 A C 1.552 179.296 177.584 0.267 0.000 1.169 96 A CA 1.152 53.426 52.037 0.395 0.000 0.635 96 A CB -1.094 18.135 19.000 0.381 0.000 0.810 96 A HN 0.581 nan 8.150 nan 0.000 0.445 97 G N 0.000 108.925 108.800 0.208 0.000 5.446 97 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 97 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 97 G CA 0.000 45.183 45.100 0.138 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925