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 3e1a_1_L DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.316 176.300 0.026 0.000 0.893 2 R CA 0.000 56.125 56.100 0.042 0.000 0.921 2 R CB 0.000 30.332 30.300 0.053 0.000 0.687 3 S N 0.744 116.454 115.700 0.017 0.000 2.720 3 S HA -0.001 4.469 4.470 0.000 0.000 0.222 3 S C 0.866 175.477 174.600 0.019 0.000 0.958 3 S CA -0.012 58.197 58.200 0.016 0.000 0.943 3 S CB 0.033 63.241 63.200 0.013 0.000 0.779 3 S HN 0.240 nan 8.310 nan 0.000 0.526 4 L N 2.641 123.879 121.223 0.026 0.000 3.240 4 L HA 0.178 4.518 4.340 0.000 0.000 0.241 4 L C 1.589 178.481 176.870 0.037 0.000 1.473 4 L CA 0.024 54.890 54.840 0.043 0.000 1.114 4 L CB -0.890 41.200 42.059 0.051 0.000 1.479 4 L HN 0.410 nan 8.230 nan 0.000 0.451 5 K N -1.108 119.305 120.400 0.021 0.000 2.211 5 K HA -0.106 4.214 4.320 0.000 0.000 0.204 5 K C 1.343 177.953 176.600 0.017 0.000 1.047 5 K CA 1.457 57.753 56.287 0.016 0.000 0.935 5 K CB -0.011 32.492 32.500 0.006 0.000 0.728 5 K HN 0.220 nan 8.250 nan 0.000 0.452 6 K N -0.742 119.669 120.400 0.018 0.000 2.562 6 K HA 0.270 4.590 4.320 0.000 0.000 0.218 6 K C 0.022 176.638 176.600 0.027 0.000 1.374 6 K CA 0.581 56.878 56.287 0.018 0.000 0.996 6 K CB 1.916 34.422 32.500 0.009 0.000 1.127 6 K HN 0.301 nan 8.250 nan 0.000 0.603 7 G N 1.589 110.414 108.800 0.040 0.000 2.559 7 G HA2 0.424 4.384 3.960 0.000 0.000 0.291 7 G HA3 0.424 4.384 3.960 0.000 0.000 0.291 7 G C -3.096 171.860 174.900 0.093 0.000 1.424 7 G CA -0.749 44.386 45.100 0.058 0.000 0.786 7 G HN -0.263 nan 8.290 nan 0.000 0.485 8 P HA 0.537 nan 4.420 nan 0.000 0.269 8 P C -1.082 176.378 177.300 0.267 0.000 1.217 8 P CA -0.014 63.186 63.100 0.166 0.000 0.783 8 P CB 0.448 32.246 31.700 0.163 0.000 0.898 9 F N 1.094 121.084 119.950 0.066 0.000 2.831 9 F HA 0.651 5.179 4.527 0.000 0.000 0.318 9 F C -1.639 174.170 175.800 0.015 0.000 1.174 9 F CA -1.131 56.893 58.000 0.039 0.000 0.918 9 F CB 0.997 40.004 39.000 0.011 0.000 1.364 9 F HN 0.282 nan 8.300 nan 0.000 0.475 10 I N -0.204 119.750 120.570 -1.026 0.000 2.994 10 I HA 0.511 4.681 4.170 0.000 0.000 0.306 10 I C -1.603 173.971 176.117 -0.905 0.000 1.195 10 I CA -0.906 59.931 61.300 -0.771 0.000 1.001 10 I CB 2.141 39.707 38.000 -0.723 0.000 1.244 10 I HN 0.530 nan 8.210 nan 0.000 0.437 11 D N 3.300 123.411 120.400 -0.482 0.000 2.346 11 D HA 0.128 4.768 4.640 0.000 0.000 0.260 11 D C 1.041 177.138 176.300 -0.339 0.000 1.252 11 D CA -0.231 53.572 54.000 -0.328 0.000 0.895 11 D CB 0.910 41.629 40.800 -0.136 0.000 1.097 11 D HN 0.519 nan 8.370 nan 0.000 0.489 12 L N 4.366 125.374 121.223 -0.358 0.000 1.970 12 L HA -0.210 4.130 4.340 0.000 0.000 0.212 12 L C 1.341 178.050 176.870 -0.268 0.000 1.071 12 L CA 2.092 56.725 54.840 -0.346 0.000 0.751 12 L CB -0.910 40.925 42.059 -0.373 0.000 0.889 12 L HN 0.718 nan 8.230 nan 0.000 0.432 13 H N -0.918 118.112 119.070 -0.067 0.000 2.421 13 H HA -0.172 4.384 4.556 0.000 0.000 0.298 13 H C 2.168 177.477 175.328 -0.031 0.000 1.087 13 H CA 1.370 57.396 56.048 -0.036 0.000 1.330 13 H CB 0.151 29.905 29.762 -0.013 0.000 1.388 13 H HN 0.301 nan 8.280 nan 0.000 0.526 14 L N 0.384 121.648 121.223 0.070 0.000 1.950 14 L HA -0.168 4.172 4.340 0.000 0.000 0.210 14 L C 1.805 178.649 176.870 -0.044 0.000 1.079 14 L CA 1.464 56.316 54.840 0.020 0.000 0.754 14 L CB -0.320 41.741 42.059 0.004 0.000 0.889 14 L HN 0.298 nan 8.230 nan 0.000 0.433 15 L N 0.138 121.281 121.223 -0.134 0.000 2.353 15 L HA -0.204 4.136 4.340 0.000 0.000 0.220 15 L C 2.560 179.363 176.870 -0.111 0.000 1.133 15 L CA 0.670 55.409 54.840 -0.168 0.000 0.798 15 L CB -0.632 41.206 42.059 -0.368 0.000 0.922 15 L HN 0.375 nan 8.230 nan 0.000 0.445 16 K N 1.192 121.539 120.400 -0.088 0.000 2.283 16 K HA -0.130 4.191 4.320 0.000 0.000 0.202 16 K C 1.358 177.952 176.600 -0.009 0.000 1.048 16 K CA 1.201 57.462 56.287 -0.044 0.000 0.948 16 K CB 0.249 32.725 32.500 -0.040 0.000 0.742 16 K HN 0.373 nan 8.250 nan 0.000 0.458 17 K N -0.457 119.942 120.400 -0.001 0.000 2.402 17 K HA 0.074 4.394 4.320 0.000 0.000 0.203 17 K C 1.289 177.894 176.600 0.009 0.000 1.077 17 K CA -0.079 56.215 56.287 0.012 0.000 1.051 17 K CB 0.729 33.245 32.500 0.028 0.000 0.907 17 K HN -0.151 nan 8.250 nan 0.000 0.554 18 V N 2.743 122.657 119.914 0.001 0.000 3.186 18 V HA -0.200 3.920 4.120 0.000 0.000 0.270 18 V C 1.505 177.605 176.094 0.010 0.000 1.149 18 V CA 1.768 64.070 62.300 0.004 0.000 1.160 18 V CB -0.445 31.376 31.823 -0.003 0.000 0.758 18 V HN 0.298 nan 8.190 nan 0.000 0.516 19 E N -0.792 119.415 120.200 0.012 0.000 2.158 19 E HA -0.137 4.213 4.350 0.000 0.000 0.191 19 E C 1.855 178.464 176.600 0.015 0.000 0.982 19 E CA 0.591 57.001 56.400 0.017 0.000 0.823 19 E CB -0.162 29.548 29.700 0.017 0.000 0.766 19 E HN 0.403 nan 8.360 nan 0.000 0.468 20 K N 0.785 121.192 120.400 0.012 0.000 2.366 20 K HA 0.102 4.422 4.320 0.000 0.000 0.198 20 K C 1.872 178.477 176.600 0.008 0.000 1.044 20 K CA 0.704 56.997 56.287 0.010 0.000 0.973 20 K CB 0.025 32.530 32.500 0.008 0.000 0.767 20 K HN 0.105 nan 8.250 nan 0.000 0.475 21 A N 0.750 123.575 122.820 0.008 0.000 1.929 21 A HA -0.059 4.261 4.320 0.000 0.000 0.216 21 A C 2.353 179.942 177.584 0.009 0.000 1.176 21 A CA 0.980 53.020 52.037 0.005 0.000 0.628 21 A CB -0.372 18.629 19.000 0.001 0.000 0.816 21 A HN 0.029 nan 8.150 nan 0.000 0.444 22 V N 0.495 120.417 119.914 0.014 0.000 2.358 22 V HA -0.153 3.967 4.120 0.000 0.000 0.246 22 V C 1.400 177.504 176.094 0.017 0.000 1.047 22 V CA 1.368 63.679 62.300 0.019 0.000 1.035 22 V CB -0.763 31.076 31.823 0.027 0.000 0.658 22 V HN 0.678 nan 8.190 nan 0.000 0.452 23 E N 0.849 121.058 120.200 0.015 0.000 2.168 23 E HA 0.020 4.370 4.350 0.000 0.000 0.254 23 E C 0.265 176.871 176.600 0.011 0.000 1.228 23 E CA 0.543 56.950 56.400 0.013 0.000 0.956 23 E CB -0.347 29.360 29.700 0.012 0.000 1.031 23 E HN 0.521 nan 8.360 nan 0.000 0.441 24 S N 2.235 117.942 115.700 0.011 0.000 3.695 24 S HA -0.171 4.299 4.470 0.000 0.000 0.310 24 S C 1.054 175.661 174.600 0.011 0.000 1.166 24 S CA 0.249 58.455 58.200 0.011 0.000 0.882 24 S CB -1.672 61.534 63.200 0.009 0.000 0.949 24 S HN 0.904 nan 8.310 nan 0.000 0.540 25 G N 1.580 110.388 108.800 0.013 0.000 3.639 25 G HA2 -0.282 3.678 3.960 0.000 0.000 0.212 25 G HA3 -0.282 3.678 3.960 0.000 0.000 0.212 25 G C 0.804 175.714 174.900 0.016 0.000 1.127 25 G CA 1.040 46.148 45.100 0.013 0.000 0.681 25 G HN 0.787 nan 8.290 nan 0.000 0.674 26 D N 0.057 120.467 120.400 0.016 0.000 2.384 26 D HA -0.046 4.594 4.640 0.000 0.000 0.222 26 D C 1.128 177.437 176.300 0.015 0.000 0.976 26 D CA 0.683 54.694 54.000 0.018 0.000 0.915 26 D CB 0.203 41.012 40.800 0.015 0.000 0.896 26 D HN 0.434 nan 8.370 nan 0.000 0.523 27 K N 1.996 122.403 120.400 0.010 0.000 2.355 27 K HA 0.040 4.361 4.320 0.000 0.000 0.270 27 K C 0.853 177.453 176.600 0.001 0.000 1.003 27 K CA -0.139 56.151 56.287 0.005 0.000 0.957 27 K CB 0.873 33.375 32.500 0.003 0.000 0.939 27 K HN 0.088 nan 8.250 nan 0.000 0.482 28 K N 1.951 122.349 120.400 -0.003 0.000 2.188 28 K HA 0.148 4.468 4.320 0.000 0.000 0.246 28 K C -2.296 174.285 176.600 -0.031 0.000 1.026 28 K CA -1.141 55.139 56.287 -0.012 0.000 0.871 28 K CB -0.347 32.148 32.500 -0.009 0.000 1.042 28 K HN 0.174 nan 8.250 nan 0.000 0.509 29 P HA 0.089 nan 4.420 nan 0.000 0.272 29 P C -0.738 176.522 177.300 -0.066 0.000 1.230 29 P CA -0.285 62.763 63.100 -0.087 0.000 0.788 29 P CB 0.429 32.055 31.700 -0.124 0.000 0.949 30 L N 1.512 122.696 121.223 -0.066 0.000 2.454 30 L HA 0.526 4.866 4.340 0.000 0.000 0.256 30 L C 0.971 177.812 176.870 -0.048 0.000 1.136 30 L CA -0.289 54.526 54.840 -0.040 0.000 0.804 30 L CB 0.524 42.567 42.059 -0.027 0.000 1.181 30 L HN 0.305 nan 8.230 nan 0.000 0.469 31 R N -0.765 119.727 120.500 -0.013 0.000 2.799 31 R HA 0.769 5.109 4.340 0.000 0.000 0.270 31 R C -1.199 175.134 176.300 0.056 0.000 1.010 31 R CA -0.783 55.306 56.100 -0.019 0.000 0.916 31 R CB 2.251 32.369 30.300 -0.303 0.000 1.228 31 R HN 0.583 nan 8.270 nan 0.000 0.469 32 T N -1.129 113.393 114.554 -0.052 0.000 2.786 32 T HA 0.382 4.732 4.350 0.000 0.000 0.316 32 T C -1.094 173.527 174.700 -0.133 0.000 1.503 32 T CA -0.468 61.679 62.100 0.078 0.000 1.019 32 T CB 1.117 70.037 68.868 0.087 0.000 1.415 32 T HN 0.684 nan 8.240 nan 0.000 0.496 33 W N 0.633 121.963 121.300 0.050 0.000 2.977 33 W HA 0.126 4.786 4.660 0.000 0.000 0.236 33 W C 1.299 177.842 176.519 0.040 0.000 1.053 33 W CA 0.050 57.399 57.345 0.007 0.000 1.375 33 W CB -0.041 29.313 29.460 -0.177 0.000 0.814 33 W HN 0.777 nan 8.180 nan 0.000 0.713 34 S N 1.862 117.727 115.700 0.275 0.000 3.988 34 S HA 0.034 4.504 4.470 0.000 0.000 0.180 34 S C 1.006 175.674 174.600 0.113 0.000 1.242 34 S CA 0.045 58.345 58.200 0.167 0.000 0.947 34 S CB -0.251 63.038 63.200 0.148 0.000 1.519 34 S HN 0.217 nan 8.310 nan 0.000 0.439 35 R N 2.161 122.727 120.500 0.110 0.000 2.211 35 R HA -0.162 4.178 4.340 0.000 0.000 0.240 35 R C 2.364 178.686 176.300 0.037 0.000 1.144 35 R CA 1.441 57.576 56.100 0.059 0.000 0.992 35 R CB -0.384 29.954 30.300 0.063 0.000 0.869 35 R HN 0.651 nan 8.270 nan 0.000 0.462 36 R N 0.570 121.098 120.500 0.047 0.000 2.351 36 R HA -0.211 4.129 4.340 0.000 0.000 0.266 36 R C -0.052 176.247 176.300 -0.002 0.000 1.119 36 R CA 1.840 57.961 56.100 0.036 0.000 0.985 36 R CB -0.694 29.645 30.300 0.066 0.000 0.901 36 R HN 0.184 nan 8.270 nan 0.000 0.475 37 S N 1.444 117.135 115.700 -0.014 0.000 3.502 37 S HA -0.128 4.342 4.470 0.000 0.000 0.324 37 S C 0.187 174.759 174.600 -0.046 0.000 0.612 37 S CA 0.847 59.020 58.200 -0.044 0.000 1.910 37 S CB -0.792 62.398 63.200 -0.017 0.000 1.166 37 S HN 0.505 nan 8.310 nan 0.000 0.543 38 T N 1.585 116.095 114.554 -0.075 0.000 2.907 38 T HA 0.581 4.931 4.350 0.000 0.000 0.298 38 T C 0.551 175.196 174.700 -0.091 0.000 1.017 38 T CA -0.929 61.136 62.100 -0.058 0.000 1.118 38 T CB 0.767 69.607 68.868 -0.046 0.000 0.948 38 T HN 0.468 nan 8.240 nan 0.000 0.531 39 I N -1.110 119.447 120.570 -0.022 0.000 3.654 39 I HA 0.714 4.884 4.170 0.000 0.000 0.278 39 I C -1.009 175.212 176.117 0.174 0.000 1.193 39 I CA -1.897 59.396 61.300 -0.012 0.000 1.087 39 I CB 1.156 39.159 38.000 0.005 0.000 1.372 39 I HN 0.721 nan 8.210 nan 0.000 0.507 40 F N -0.072 119.862 119.950 -0.026 0.000 2.611 40 F HA 0.465 4.992 4.527 0.000 0.000 0.324 40 F C -1.396 174.400 175.800 -0.007 0.000 1.061 40 F CA -1.756 56.234 58.000 -0.017 0.000 0.954 40 F CB 2.516 41.503 39.000 -0.022 0.000 1.301 40 F HN 0.315 nan 8.300 nan 0.000 0.482 41 P HA -0.110 nan 4.420 nan 0.000 0.225 41 P C 0.431 177.750 177.300 0.032 0.000 1.156 41 P CA 1.166 64.276 63.100 0.016 0.000 0.787 41 P CB -0.043 31.624 31.700 -0.055 0.000 0.802 42 N N -0.354 118.377 118.700 0.052 0.000 2.398 42 N HA -0.019 4.722 4.740 0.000 0.000 0.188 42 N C 1.441 176.987 175.510 0.059 0.000 1.122 42 N CA 0.009 53.088 53.050 0.048 0.000 0.866 42 N CB -0.913 37.602 38.487 0.046 0.000 0.970 42 N HN 0.139 nan 8.380 nan 0.000 0.462 43 M N 0.710 120.355 119.600 0.075 0.000 2.706 43 M HA 0.058 4.539 4.480 0.000 0.000 0.253 43 M C 0.265 176.586 176.300 0.035 0.000 1.063 43 M CA 0.308 55.638 55.300 0.050 0.000 1.067 43 M CB -0.171 32.460 32.600 0.051 0.000 1.423 43 M HN 0.130 nan 8.290 nan 0.000 0.530 44 I N -0.035 120.557 120.570 0.036 0.000 2.696 44 I HA 0.142 4.312 4.170 0.000 0.000 0.284 44 I C 1.238 177.373 176.117 0.031 0.000 1.129 44 I CA 1.075 62.395 61.300 0.032 0.000 1.410 44 I CB 0.654 38.670 38.000 0.027 0.000 1.399 44 I HN 0.522 nan 8.210 nan 0.000 0.579 45 G N 5.544 114.367 108.800 0.037 0.000 2.153 45 G HA2 -0.223 3.737 3.960 0.000 0.000 0.252 45 G HA3 -0.223 3.737 3.960 0.000 0.000 0.252 45 G C -0.543 174.386 174.900 0.049 0.000 0.994 45 G CA 0.552 45.677 45.100 0.043 0.000 0.698 45 G HN 0.956 nan 8.290 nan 0.000 0.521 46 L N -4.813 116.434 121.223 0.041 0.000 2.510 46 L HA 0.977 5.317 4.340 0.000 0.000 0.252 46 L C -0.260 176.592 176.870 -0.029 0.000 1.091 46 L CA -0.983 53.869 54.840 0.021 0.000 0.888 46 L CB 0.828 42.891 42.059 0.006 0.000 1.507 46 L HN -0.018 nan 8.230 nan 0.000 0.407 47 T N 2.067 116.553 114.554 -0.114 0.000 2.947 47 T HA 0.527 4.877 4.350 0.000 0.000 0.337 47 T C 0.112 174.684 174.700 -0.213 0.000 1.139 47 T CA 0.001 61.920 62.100 -0.301 0.000 0.992 47 T CB 0.007 68.542 68.868 -0.554 0.000 1.043 47 T HN 0.570 nan 8.240 nan 0.000 0.498 48 I N 3.150 123.628 120.570 -0.153 0.000 3.246 48 I HA 0.488 4.658 4.170 0.000 0.000 0.280 48 I C 0.366 176.406 176.117 -0.128 0.000 1.239 48 I CA 0.241 61.478 61.300 -0.106 0.000 1.336 48 I CB 0.274 38.239 38.000 -0.058 0.000 1.383 48 I HN 0.725 nan 8.210 nan 0.000 0.617 49 A N 4.435 127.226 122.820 -0.048 0.000 2.609 49 A HA 0.755 5.075 4.320 0.000 0.000 0.291 49 A C -1.540 176.026 177.584 -0.030 0.000 1.096 49 A CA -0.406 51.629 52.037 -0.003 0.000 0.684 49 A CB 1.396 20.454 19.000 0.097 0.000 1.282 49 A HN 0.778 nan 8.150 nan 0.000 0.412 50 V N -0.089 119.652 119.914 -0.288 0.000 2.588 50 V HA 0.570 4.690 4.120 0.000 0.000 0.304 50 V C -0.089 175.277 176.094 -1.213 0.000 1.042 50 V CA -0.602 61.361 62.300 -0.562 0.000 0.877 50 V CB 1.103 32.772 31.823 -0.256 0.000 0.996 50 V HN 1.158 nan 8.190 nan 0.000 0.425 51 H N 4.308 122.471 119.070 -1.511 0.000 3.046 51 H HA 0.173 4.729 4.556 0.000 0.000 0.303 51 H C 0.987 176.038 175.328 -0.460 0.000 1.002 51 H CA 0.862 56.335 56.048 -0.957 0.000 1.460 51 H CB 0.835 29.984 29.762 -1.022 0.000 1.493 51 H HN 0.857 nan 8.280 nan 0.000 0.559 52 N N 2.986 121.289 118.700 -0.661 0.000 2.220 52 N HA 0.072 4.812 4.740 0.000 0.000 0.195 52 N C 1.682 176.969 175.510 -0.373 0.000 1.123 52 N CA 0.490 53.287 53.050 -0.421 0.000 0.874 52 N CB 0.043 38.362 38.487 -0.281 0.000 0.995 52 N HN 0.650 nan 8.380 nan 0.000 0.498 53 G N 0.665 109.177 108.800 -0.480 0.000 2.551 53 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 53 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 53 G C 1.530 176.119 174.900 -0.517 0.000 1.137 53 G CA -0.056 44.464 45.100 -0.966 0.000 0.798 53 G HN 0.262 nan 8.290 nan 0.000 0.536 54 R N -0.829 119.514 120.500 -0.262 0.000 2.103 54 R HA -0.007 4.333 4.340 0.000 0.000 0.242 54 R C 0.886 177.157 176.300 -0.049 0.000 1.142 54 R CA 1.052 57.081 56.100 -0.118 0.000 0.960 54 R CB -0.140 30.091 30.300 -0.115 0.000 0.858 54 R HN 0.290 nan 8.270 nan 0.000 0.439 55 Q N -1.463 118.294 119.800 -0.071 0.000 2.893 55 Q HA 0.290 4.630 4.340 0.000 0.000 0.331 55 Q C -1.268 174.721 176.000 -0.018 0.000 0.893 55 Q CA -0.736 55.072 55.803 0.008 0.000 0.783 55 Q CB 1.189 29.930 28.738 0.006 0.000 1.440 55 Q HN 0.125 nan 8.270 nan 0.000 0.508 56 H N -0.867 118.177 119.070 -0.043 0.000 2.479 56 H HA 0.689 5.245 4.556 0.000 0.000 0.335 56 H C -1.012 174.284 175.328 -0.052 0.000 1.142 56 H CA -0.282 55.716 56.048 -0.084 0.000 1.234 56 H CB 1.165 30.869 29.762 -0.096 0.000 1.503 56 H HN 0.083 nan 8.280 nan 0.000 0.510 57 V N 6.252 126.129 119.914 -0.063 0.000 2.623 57 V HA 0.276 4.396 4.120 0.000 0.000 0.304 57 V C -2.289 173.839 176.094 0.057 0.000 1.054 57 V CA -1.772 60.560 62.300 0.052 0.000 0.882 57 V CB 1.808 33.685 31.823 0.091 0.000 1.002 57 V HN 0.780 nan 8.190 nan 0.000 0.424 58 P HA 0.267 nan 4.420 nan 0.000 0.269 58 P C -0.974 176.242 177.300 -0.140 0.000 1.209 58 P CA 0.022 63.037 63.100 -0.142 0.000 0.776 58 P CB 1.324 32.846 31.700 -0.295 0.000 0.876 59 V N 3.470 123.219 119.914 -0.274 0.000 2.612 59 V HA 0.292 4.412 4.120 0.000 0.000 0.301 59 V C -0.507 175.464 176.094 -0.204 0.000 1.059 59 V CA -0.371 61.843 62.300 -0.143 0.000 0.886 59 V CB 1.403 33.192 31.823 -0.056 0.000 1.007 59 V HN 0.315 nan 8.190 nan 0.000 0.426 60 F N 3.623 123.514 119.950 -0.098 0.000 2.350 60 F HA 0.368 4.895 4.527 0.000 0.000 0.365 60 F C 0.602 176.372 175.800 -0.050 0.000 1.122 60 F CA -0.670 57.292 58.000 -0.064 0.000 1.139 60 F CB 1.400 40.355 39.000 -0.074 0.000 1.220 60 F HN 0.246 nan 8.300 nan 0.000 0.499 61 V N 4.142 124.096 119.914 0.067 0.000 2.359 61 V HA -0.032 4.088 4.120 0.000 0.000 0.248 61 V C 0.955 177.091 176.094 0.069 0.000 1.091 61 V CA 0.473 62.806 62.300 0.054 0.000 1.103 61 V CB -0.796 31.046 31.823 0.031 0.000 1.176 61 V HN 0.986 nan 8.190 nan 0.000 0.488 62 T N 0.112 114.707 114.554 0.067 0.000 3.000 62 T HA 0.035 4.385 4.350 0.000 0.000 0.233 62 T C 0.807 175.525 174.700 0.030 0.000 1.036 62 T CA 1.010 63.141 62.100 0.052 0.000 1.333 62 T CB 0.170 69.058 68.868 0.033 0.000 1.048 62 T HN 0.539 nan 8.240 nan 0.000 0.425 63 D N -0.159 120.253 120.400 0.019 0.000 2.490 63 D HA 0.212 4.852 4.640 0.000 0.000 0.246 63 D C 0.958 177.264 176.300 0.009 0.000 1.196 63 D CA 0.093 54.100 54.000 0.012 0.000 0.812 63 D CB 1.073 41.876 40.800 0.005 0.000 1.191 63 D HN 0.542 nan 8.370 nan 0.000 0.531 64 E N -0.052 120.155 120.200 0.012 0.000 2.633 64 E HA 0.204 4.554 4.350 0.000 0.000 0.222 64 E C 0.394 177.004 176.600 0.016 0.000 0.899 64 E CA -0.091 56.315 56.400 0.010 0.000 1.292 64 E CB 1.383 31.087 29.700 0.006 0.000 1.257 64 E HN 0.028 nan 8.360 nan 0.000 0.626 65 M N 1.979 121.592 119.600 0.023 0.000 2.284 65 M HA -0.031 4.449 4.480 0.000 0.000 0.351 65 M C 0.941 177.262 176.300 0.035 0.000 1.443 65 M CA 0.697 56.017 55.300 0.034 0.000 1.031 65 M CB 0.639 33.264 32.600 0.042 0.000 1.893 65 M HN 0.073 nan 8.290 nan 0.000 0.456 66 V N -0.295 119.645 119.914 0.043 0.000 3.188 66 V HA 0.350 4.471 4.120 0.000 0.000 0.258 66 V C 0.902 177.036 176.094 0.067 0.000 1.702 66 V CA 0.614 62.941 62.300 0.045 0.000 1.020 66 V CB 0.222 32.062 31.823 0.029 0.000 0.884 66 V HN 0.887 nan 8.190 nan 0.000 0.399 67 G N -1.041 107.811 108.800 0.086 0.000 2.727 67 G HA2 0.467 4.428 3.960 0.000 0.000 0.207 67 G HA3 0.467 4.428 3.960 0.000 0.000 0.207 67 G C -0.039 174.982 174.900 0.201 0.000 1.060 67 G CA 0.455 45.622 45.100 0.112 0.000 0.814 67 G HN 0.603 nan 8.290 nan 0.000 0.576 68 H N -0.174 118.921 119.070 0.042 0.000 3.037 68 H HA 0.406 4.962 4.556 0.000 0.000 0.355 68 H C -0.565 174.790 175.328 0.044 0.000 1.263 68 H CA -0.922 55.152 56.048 0.044 0.000 1.129 68 H CB 1.580 31.368 29.762 0.044 0.000 1.861 68 H HN 0.072 nan 8.280 nan 0.000 0.546 69 K N 2.387 122.706 120.400 -0.135 0.000 2.436 69 K HA -0.005 4.315 4.320 0.000 0.000 0.275 69 K C 0.567 177.211 176.600 0.073 0.000 0.999 69 K CA -0.256 56.002 56.287 -0.049 0.000 0.980 69 K CB 0.895 33.326 32.500 -0.115 0.000 0.919 69 K HN 0.452 nan 8.250 nan 0.000 0.484 70 L N 3.921 125.178 121.223 0.056 0.000 2.261 70 L HA -0.073 4.267 4.340 0.000 0.000 0.216 70 L C 2.125 179.048 176.870 0.088 0.000 1.114 70 L CA 2.141 57.024 54.840 0.072 0.000 0.777 70 L CB -1.058 41.017 42.059 0.027 0.000 0.910 70 L HN 1.059 nan 8.230 nan 0.000 0.440 71 G N -0.891 107.950 108.800 0.068 0.000 2.626 71 G HA2 -0.351 3.610 3.960 0.000 0.000 0.224 71 G HA3 -0.351 3.610 3.960 0.000 0.000 0.224 71 G C 1.433 176.407 174.900 0.124 0.000 1.095 71 G CA 0.795 45.940 45.100 0.074 0.000 0.738 71 G HN 0.467 nan 8.290 nan 0.000 0.600 72 E N -0.881 119.441 120.200 0.203 0.000 2.501 72 E HA -0.043 4.307 4.350 0.000 0.000 0.203 72 E C -0.139 176.634 176.600 0.287 0.000 1.072 72 E CA 0.352 56.890 56.400 0.229 0.000 0.885 72 E CB -0.106 29.745 29.700 0.251 0.000 0.813 72 E HN 0.485 nan 8.360 nan 0.000 0.556 73 F N -0.643 119.330 119.950 0.037 0.000 2.514 73 F HA 0.306 4.833 4.527 0.000 0.000 0.374 73 F C -0.762 175.033 175.800 -0.009 0.000 1.532 73 F CA -0.352 57.661 58.000 0.022 0.000 1.082 73 F CB 0.909 39.927 39.000 0.031 0.000 1.610 73 F HN -0.185 nan 8.300 nan 0.000 0.531 74 A N 1.825 124.612 122.820 -0.055 0.000 2.605 74 A HA 0.699 5.019 4.320 0.000 0.000 0.293 74 A C -2.858 174.660 177.584 -0.110 0.000 1.216 74 A CA -1.389 50.594 52.037 -0.089 0.000 0.742 74 A CB 0.293 19.248 19.000 -0.075 0.000 1.170 74 A HN 0.079 nan 8.150 nan 0.000 0.443 75 P HA 0.138 nan 4.420 nan 0.000 0.268 75 P C 1.129 178.298 177.300 -0.218 0.000 1.541 75 P CA 0.248 63.255 63.100 -0.156 0.000 1.093 75 P CB 0.723 32.322 31.700 -0.168 0.000 1.551 76 T N 1.191 115.596 114.554 -0.249 0.000 3.054 76 T HA 0.062 4.412 4.350 0.000 0.000 0.259 76 T C 0.564 175.068 174.700 -0.326 0.000 1.092 76 T CA 0.105 62.053 62.100 -0.253 0.000 1.121 76 T CB -0.083 68.711 68.868 -0.123 0.000 0.912 76 T HN 0.415 nan 8.240 nan 0.000 0.489 77 R N -0.197 119.969 120.500 -0.558 0.000 2.579 77 R HA 0.409 4.749 4.340 0.000 0.000 0.260 77 R C -1.384 174.535 176.300 -0.635 0.000 1.103 77 R CA -0.844 54.969 56.100 -0.479 0.000 0.942 77 R CB 0.014 30.093 30.300 -0.368 0.000 1.251 77 R HN -0.138 nan 8.270 nan 0.000 0.450 78 T N 3.183 117.533 114.554 -0.339 0.000 2.708 78 T HA -0.055 4.295 4.350 0.000 0.000 0.257 78 T C 0.106 174.712 174.700 -0.157 0.000 1.002 78 T CA 0.612 62.578 62.100 -0.222 0.000 1.269 78 T CB -0.499 68.300 68.868 -0.114 0.000 0.966 78 T HN 0.421 nan 8.240 nan 0.000 0.534 79 Y N 3.726 123.997 120.300 -0.048 0.000 2.497 79 Y HA 0.023 4.573 4.550 0.000 0.000 0.345 79 Y C 1.320 177.200 175.900 -0.033 0.000 1.204 79 Y CA -0.889 57.186 58.100 -0.042 0.000 1.265 79 Y CB -0.377 38.052 38.460 -0.053 0.000 1.121 79 Y HN 0.510 nan 8.280 nan 0.000 0.493 80 R N 0.000 120.547 120.500 0.078 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 56.126 56.100 0.042 0.000 0.921 80 R CB 0.000 30.326 30.300 0.044 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535