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 1utf_1_H DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.727 174.700 0.045 0.000 0.000 5 T CA 0.000 62.121 62.100 0.035 0.000 0.000 5 T CB 0.000 68.880 68.868 0.020 0.000 0.000 6 N N 2.034 120.765 118.700 0.051 0.000 2.327 6 N HA 0.390 5.130 4.740 0.000 0.000 0.231 6 N C -0.168 175.396 175.510 0.090 0.000 1.130 6 N CA -0.043 53.046 53.050 0.065 0.000 0.845 6 N CB 0.121 38.639 38.487 0.051 0.000 1.073 6 N HN 0.528 nan 8.380 nan 0.000 0.496 7 S N -0.178 115.586 115.700 0.106 0.000 2.600 7 S HA 0.056 4.526 4.470 0.000 0.000 0.265 7 S C 0.127 174.836 174.600 0.183 0.000 1.325 7 S CA -0.430 57.854 58.200 0.140 0.000 1.002 7 S CB 0.810 64.111 63.200 0.169 0.000 0.921 7 S HN 0.274 nan 8.310 nan 0.000 0.554 8 D N 0.368 120.883 120.400 0.192 0.000 2.368 8 D HA 0.402 5.042 4.640 0.000 0.000 0.240 8 D C -0.375 176.034 176.300 0.181 0.000 1.169 8 D CA 0.021 54.111 54.000 0.150 0.000 0.906 8 D CB 0.345 41.190 40.800 0.075 0.000 1.187 8 D HN 0.352 nan 8.370 nan 0.000 0.435 9 F N -0.757 119.183 119.950 -0.017 0.000 2.640 9 F HA 0.710 5.237 4.527 0.000 0.000 0.324 9 F C -1.221 174.502 175.800 -0.128 0.000 1.077 9 F CA -1.085 56.844 58.000 -0.117 0.000 0.965 9 F CB 0.887 39.835 39.000 -0.087 0.000 1.351 9 F HN 0.034 nan 8.300 nan 0.000 0.487 10 V N 2.104 122.031 119.914 0.022 0.000 2.604 10 V HA 0.572 4.692 4.120 0.000 0.000 0.305 10 V C -0.813 175.347 176.094 0.110 0.000 1.043 10 V CA -0.880 61.385 62.300 -0.059 0.000 0.888 10 V CB 2.050 33.786 31.823 -0.145 0.000 0.995 10 V HN 0.772 nan 8.190 nan 0.000 0.429 11 V N 6.219 126.173 119.914 0.067 0.000 2.427 11 V HA 0.566 4.686 4.120 0.000 0.000 0.286 11 V C -0.345 175.739 176.094 -0.017 0.000 1.034 11 V CA -0.354 61.987 62.300 0.069 0.000 0.893 11 V CB 1.455 33.341 31.823 0.104 0.000 0.982 11 V HN 0.661 nan 8.190 nan 0.000 0.452 12 I N 4.628 125.198 120.570 0.001 0.000 2.478 12 I HA 0.489 4.659 4.170 0.000 0.000 0.287 12 I C -0.390 175.748 176.117 0.035 0.000 1.042 12 I CA -0.487 60.811 61.300 -0.005 0.000 1.067 12 I CB 1.933 39.922 38.000 -0.019 0.000 1.233 12 I HN 0.528 nan 8.210 nan 0.000 0.431 13 K N 5.662 126.110 120.400 0.080 0.000 2.394 13 K HA 0.768 5.088 4.320 0.000 0.000 0.260 13 K C -0.543 176.106 176.600 0.083 0.000 0.967 13 K CA -0.517 55.827 56.287 0.096 0.000 0.855 13 K CB 1.622 34.216 32.500 0.156 0.000 1.101 13 K HN 0.733 nan 8.250 nan 0.000 0.433 14 A N 4.974 127.822 122.820 0.046 0.000 2.488 14 A HA 0.195 4.516 4.320 0.000 0.000 0.249 14 A C 0.527 178.133 177.584 0.036 0.000 1.083 14 A CA -0.192 51.865 52.037 0.033 0.000 0.768 14 A CB -0.058 18.952 19.000 0.015 0.000 1.017 14 A HN 0.922 nan 8.150 nan 0.000 0.496 15 L N 1.336 122.581 121.223 0.037 0.000 2.640 15 L HA 0.231 4.571 4.340 0.000 0.000 0.230 15 L C 0.503 177.382 176.870 0.015 0.000 1.123 15 L CA 0.189 55.045 54.840 0.026 0.000 0.900 15 L CB -0.533 41.547 42.059 0.035 0.000 1.146 15 L HN 0.939 nan 8.230 nan 0.000 0.484 16 E N -2.441 117.767 120.200 0.013 0.000 2.437 16 E HA 0.310 4.660 4.350 0.000 0.000 0.280 16 E C -1.562 175.041 176.600 0.004 0.000 1.044 16 E CA -1.043 55.361 56.400 0.007 0.000 0.826 16 E CB 0.851 30.555 29.700 0.007 0.000 1.358 16 E HN -0.228 nan 8.360 nan 0.000 0.459 17 D N -0.007 120.394 120.400 0.001 0.000 2.368 17 D HA 0.316 4.956 4.640 0.000 0.000 0.240 17 D C 1.105 177.403 176.300 -0.004 0.000 1.169 17 D CA 1.748 55.747 54.000 -0.002 0.000 0.906 17 D CB 0.885 41.684 40.800 -0.002 0.000 1.187 17 D HN 0.859 nan 8.370 nan 0.000 0.435 18 G N 0.063 108.858 108.800 -0.009 0.000 2.148 18 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 18 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 18 G C 0.384 175.272 174.900 -0.019 0.000 0.981 18 G CA 0.219 45.311 45.100 -0.014 0.000 0.670 18 G HN 0.484 nan 8.290 nan 0.000 0.528 19 V N 1.299 121.203 119.914 -0.017 0.000 2.694 19 V HA 0.139 4.259 4.120 0.000 0.000 0.306 19 V C 0.687 176.755 176.094 -0.043 0.000 1.054 19 V CA 0.139 62.426 62.300 -0.022 0.000 1.161 19 V CB 0.915 32.730 31.823 -0.013 0.000 0.916 19 V HN 0.439 nan 8.190 nan 0.000 0.490 20 N N 3.417 122.081 118.700 -0.060 0.000 2.392 20 N HA 0.404 5.144 4.740 0.000 0.000 0.283 20 N C -1.062 174.377 175.510 -0.119 0.000 1.003 20 N CA -0.416 52.572 53.050 -0.104 0.000 0.892 20 N CB 2.253 40.664 38.487 -0.126 0.000 1.193 20 N HN 0.369 nan 8.380 nan 0.000 0.487 21 V N 4.435 124.270 119.914 -0.132 0.000 2.328 21 V HA 0.422 4.542 4.120 0.000 0.000 0.278 21 V C 0.265 176.237 176.094 -0.204 0.000 1.021 21 V CA -0.511 61.712 62.300 -0.129 0.000 0.838 21 V CB 0.777 32.552 31.823 -0.080 0.000 0.999 21 V HN 0.518 nan 8.190 nan 0.000 0.447 22 I N 4.024 124.434 120.570 -0.267 0.000 2.354 22 I HA 0.534 4.704 4.170 0.000 0.000 0.292 22 I C 0.900 176.825 176.117 -0.320 0.000 0.989 22 I CA -0.330 60.697 61.300 -0.456 0.000 1.188 22 I CB 1.796 39.323 38.000 -0.789 0.000 1.342 22 I HN 0.666 nan 8.210 nan 0.000 0.457 23 G N 6.915 115.496 108.800 -0.365 0.000 2.320 23 G HA2 0.561 4.521 3.960 0.000 0.000 0.300 23 G HA3 0.561 4.521 3.960 0.000 0.000 0.300 23 G C -0.800 173.952 174.900 -0.246 0.000 1.126 23 G CA -0.335 44.577 45.100 -0.313 0.000 0.896 23 G HN 0.267 nan 8.290 nan 0.000 0.436 24 L N 2.017 123.303 121.223 0.105 0.000 2.325 24 L HA 0.407 4.747 4.340 0.000 0.000 0.279 24 L C 1.248 178.350 176.870 0.387 0.000 1.054 24 L CA -0.494 54.507 54.840 0.269 0.000 0.804 24 L CB 1.686 43.891 42.059 0.244 0.000 1.200 24 L HN 0.650 nan 8.230 nan 0.000 0.436 25 T N 0.273 115.065 114.554 0.396 0.000 2.916 25 T HA 0.238 4.588 4.350 0.000 0.000 0.303 25 T C 0.380 175.179 174.700 0.165 0.000 1.025 25 T CA -0.643 61.634 62.100 0.294 0.000 1.142 25 T CB 0.371 69.365 68.868 0.210 0.000 0.947 25 T HN 0.566 nan 8.240 nan 0.000 0.544 26 R N 1.629 122.191 120.500 0.103 0.000 2.694 26 R HA 0.490 4.830 4.340 0.000 0.000 0.268 26 R C 0.820 177.132 176.300 0.020 0.000 1.061 26 R CA 1.075 57.202 56.100 0.045 0.000 1.133 26 R CB -0.402 29.895 30.300 -0.004 0.000 1.020 26 R HN 1.239 nan 8.270 nan 0.000 0.475 27 G N 0.764 109.570 108.800 0.011 0.000 2.373 27 G HA2 -0.048 3.912 3.960 0.000 0.000 0.634 27 G HA3 -0.048 3.912 3.960 0.000 0.000 0.634 27 G C 0.221 175.128 174.900 0.012 0.000 1.267 27 G CA -0.128 44.973 45.100 0.002 0.000 1.008 27 G HN 0.764 nan 8.290 nan 0.000 0.497 28 A N -0.682 122.142 122.820 0.007 0.000 1.978 28 A HA 0.222 4.543 4.320 0.000 0.000 0.220 28 A C 1.128 178.721 177.584 0.016 0.000 1.170 28 A CA 2.681 54.724 52.037 0.009 0.000 0.636 28 A CB -0.427 18.576 19.000 0.005 0.000 0.810 28 A HN 0.941 nan 8.150 nan 0.000 0.448 29 D N -1.073 119.342 120.400 0.024 0.000 2.175 29 D HA 0.500 5.140 4.640 0.000 0.000 0.248 29 D C -0.890 175.441 176.300 0.051 0.000 1.047 29 D CA 0.241 54.261 54.000 0.033 0.000 0.883 29 D CB 1.060 41.881 40.800 0.035 0.000 1.180 29 D HN -0.013 nan 8.370 nan 0.000 0.438 30 T N 4.016 118.600 114.554 0.050 0.000 2.912 30 T HA 0.522 4.872 4.350 0.000 0.000 0.326 30 T C -0.384 174.356 174.700 0.066 0.000 1.080 30 T CA -0.807 61.337 62.100 0.073 0.000 1.000 30 T CB 0.447 69.351 68.868 0.060 0.000 1.008 30 T HN 0.432 nan 8.240 nan 0.000 0.473 31 R N 1.122 121.693 120.500 0.118 0.000 2.817 31 R HA 0.669 5.009 4.340 0.000 0.000 0.268 31 R C -1.382 175.081 176.300 0.272 0.000 1.027 31 R CA -1.054 55.103 56.100 0.095 0.000 0.928 31 R CB 0.842 31.185 30.300 0.072 0.000 1.228 31 R HN 0.133 nan 8.270 nan 0.000 0.469 32 F N 2.434 122.415 119.950 0.052 0.000 2.495 32 F HA 0.151 4.678 4.527 0.000 0.000 0.365 32 F C 1.443 177.289 175.800 0.077 0.000 1.090 32 F CA -0.467 57.544 58.000 0.018 0.000 1.235 32 F CB 0.629 39.617 39.000 -0.020 0.000 1.119 32 F HN 0.806 nan 8.300 nan 0.000 0.562 33 H N -0.480 118.732 119.070 0.238 0.000 2.729 33 H HA 0.240 4.796 4.556 0.000 0.000 0.263 33 H C -0.289 175.150 175.328 0.184 0.000 0.961 33 H CA 0.238 56.394 56.048 0.179 0.000 1.217 33 H CB 0.335 30.191 29.762 0.156 0.000 1.447 33 H HN 0.553 nan 8.280 nan 0.000 0.496 34 H N -0.325 118.555 119.070 -0.317 0.000 3.085 34 H HA 0.484 5.040 4.556 0.000 0.000 0.356 34 H C -1.673 173.479 175.328 -0.292 0.000 1.178 34 H CA -0.765 55.160 56.048 -0.204 0.000 1.214 34 H CB 2.120 31.797 29.762 -0.142 0.000 1.881 34 H HN 0.164 nan 8.280 nan 0.000 0.538 35 S N 3.153 118.304 115.700 -0.915 0.000 2.596 35 S HA 0.316 4.786 4.470 0.000 0.000 0.318 35 S C -1.017 173.168 174.600 -0.693 0.000 1.097 35 S CA -0.686 57.118 58.200 -0.660 0.000 1.080 35 S CB 0.719 63.649 63.200 -0.451 0.000 0.991 35 S HN 0.626 nan 8.310 nan 0.000 0.471 36 E N 3.539 123.533 120.200 -0.343 0.000 2.146 36 E HA 0.400 4.750 4.350 0.000 0.000 0.282 36 E C -1.047 175.493 176.600 -0.100 0.000 0.989 36 E CA -0.451 55.883 56.400 -0.110 0.000 0.799 36 E CB 0.552 30.301 29.700 0.081 0.000 1.088 36 E HN 0.338 nan 8.360 nan 0.000 0.397 37 K N 3.619 123.972 120.400 -0.078 0.000 2.258 37 K HA 0.404 4.724 4.320 0.000 0.000 0.284 37 K C -0.734 175.849 176.600 -0.028 0.000 1.051 37 K CA -0.079 56.174 56.287 -0.057 0.000 0.923 37 K CB 0.730 33.199 32.500 -0.052 0.000 1.046 37 K HN 0.493 nan 8.250 nan 0.000 0.474 38 L N 2.691 123.899 121.223 -0.025 0.000 2.341 38 L HA 0.420 4.760 4.340 0.000 0.000 0.278 38 L C -0.318 176.547 176.870 -0.009 0.000 1.005 38 L CA -1.017 53.815 54.840 -0.013 0.000 0.818 38 L CB 1.779 43.832 42.059 -0.010 0.000 1.259 38 L HN 0.526 nan 8.230 nan 0.000 0.418 39 D N 1.770 122.167 120.400 -0.004 0.000 2.340 39 D HA 0.161 4.801 4.640 0.000 0.000 0.251 39 D C -0.119 176.182 176.300 0.001 0.000 1.080 39 D CA -0.516 53.483 54.000 -0.003 0.000 0.971 39 D CB 1.498 42.296 40.800 -0.003 0.000 1.137 39 D HN 0.280 nan 8.370 nan 0.000 0.475 40 K N 0.007 120.408 120.400 0.002 0.000 2.511 40 K HA 0.156 4.476 4.320 0.000 0.000 0.280 40 K C 0.938 177.541 176.600 0.005 0.000 1.008 40 K CA 0.940 57.230 56.287 0.005 0.000 1.050 40 K CB 0.008 32.509 32.500 0.003 0.000 0.889 40 K HN 0.614 nan 8.250 nan 0.000 0.484 41 G N 2.840 111.646 108.800 0.010 0.000 2.225 41 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 41 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 41 G C -0.210 174.698 174.900 0.014 0.000 0.988 41 G CA 0.201 45.308 45.100 0.011 0.000 0.625 41 G HN 0.691 nan 8.290 nan 0.000 0.527 42 E N 0.036 120.244 120.200 0.012 0.000 2.383 42 E HA 0.461 4.811 4.350 0.000 0.000 0.264 42 E C -0.177 176.433 176.600 0.017 0.000 1.050 42 E CA -0.132 56.274 56.400 0.010 0.000 0.896 42 E CB 1.864 31.567 29.700 0.004 0.000 0.982 42 E HN 0.145 nan 8.360 nan 0.000 0.424 43 V N 3.636 123.558 119.914 0.014 0.000 2.495 43 V HA 0.301 4.421 4.120 0.000 0.000 0.298 43 V C -0.689 175.408 176.094 0.005 0.000 1.031 43 V CA -0.805 61.507 62.300 0.020 0.000 0.871 43 V CB 1.563 33.403 31.823 0.028 0.000 0.988 43 V HN 0.422 nan 8.190 nan 0.000 0.432 44 L N 6.251 127.476 121.223 0.004 0.000 2.341 44 L HA 0.711 5.051 4.340 0.000 0.000 0.278 44 L C -0.839 176.027 176.870 -0.007 0.000 1.005 44 L CA 0.030 54.864 54.840 -0.009 0.000 0.818 44 L CB 1.568 43.620 42.059 -0.012 0.000 1.259 44 L HN 0.572 nan 8.230 nan 0.000 0.418 45 I N 5.358 125.911 120.570 -0.027 0.000 2.382 45 I HA 0.699 4.870 4.170 0.000 0.000 0.285 45 I C -0.303 175.788 176.117 -0.042 0.000 1.007 45 I CA -0.178 61.109 61.300 -0.023 0.000 1.142 45 I CB 1.628 39.555 38.000 -0.122 0.000 1.289 45 I HN 0.714 nan 8.210 nan 0.000 0.453 46 A N 6.045 128.864 122.820 -0.002 0.000 2.343 46 A HA 0.657 4.977 4.320 0.000 0.000 0.308 46 A C -0.561 176.977 177.584 -0.077 0.000 1.092 46 A CA -0.607 51.397 52.037 -0.054 0.000 0.751 46 A CB 0.988 19.937 19.000 -0.085 0.000 1.203 46 A HN 0.658 nan 8.150 nan 0.000 0.452 47 Q N 0.698 120.464 119.800 -0.057 0.000 2.312 47 Q HA 0.400 4.740 4.340 0.000 0.000 0.236 47 Q C -1.075 174.809 176.000 -0.192 0.000 0.965 47 Q CA -0.146 55.629 55.803 -0.047 0.000 0.894 47 Q CB 0.854 29.619 28.738 0.045 0.000 1.225 47 Q HN 0.649 nan 8.270 nan 0.000 0.478 48 F N 1.021 121.024 119.950 0.088 0.000 2.471 48 F HA 0.169 4.696 4.527 0.000 0.000 0.353 48 F C 1.013 176.853 175.800 0.068 0.000 1.113 48 F CA 0.091 58.135 58.000 0.073 0.000 1.262 48 F CB 0.778 39.809 39.000 0.051 0.000 1.146 48 F HN 0.471 nan 8.300 nan 0.000 0.578 49 T N -1.691 113.016 114.554 0.256 0.000 2.778 49 T HA 0.270 4.620 4.350 0.000 0.000 0.293 49 T C 0.810 175.568 174.700 0.097 0.000 1.144 49 T CA -0.762 61.429 62.100 0.153 0.000 1.010 49 T CB 1.405 70.357 68.868 0.141 0.000 1.325 49 T HN 0.624 nan 8.240 nan 0.000 0.515 50 E N -0.179 120.042 120.200 0.034 0.000 2.114 50 E HA -0.290 4.060 4.350 0.000 0.000 0.199 50 E C 1.415 177.863 176.600 -0.253 0.000 1.008 50 E CA 1.930 58.265 56.400 -0.109 0.000 0.810 50 E CB -0.220 29.385 29.700 -0.158 0.000 0.739 50 E HN 0.755 nan 8.360 nan 0.000 0.456 51 H N -1.471 117.572 119.070 -0.046 0.000 2.525 51 H HA 0.157 4.714 4.556 0.000 0.000 0.275 51 H C -0.114 175.147 175.328 -0.111 0.000 0.984 51 H CA 1.038 56.986 56.048 -0.167 0.000 1.264 51 H CB 0.756 30.308 29.762 -0.349 0.000 1.432 51 H HN -0.099 nan 8.280 nan 0.000 0.549 52 T N -0.168 114.499 114.554 0.187 0.000 2.833 52 T HA 0.209 4.559 4.350 0.000 0.000 0.297 52 T C 0.502 175.422 174.700 0.367 0.000 1.015 52 T CA -0.405 61.917 62.100 0.369 0.000 0.963 52 T CB 1.321 70.445 68.868 0.426 0.000 0.955 52 T HN 0.291 nan 8.240 nan 0.000 0.449 53 S N 1.071 116.948 115.700 0.295 0.000 2.559 53 S HA 0.642 5.112 4.470 0.000 0.000 0.226 53 S C 0.543 175.246 174.600 0.171 0.000 1.000 53 S CA -0.346 57.960 58.200 0.178 0.000 0.948 53 S CB 0.505 63.734 63.200 0.048 0.000 0.870 53 S HN 0.841 nan 8.310 nan 0.000 0.497 54 A N 0.876 123.894 122.820 0.330 0.000 2.574 54 A HA 0.792 5.113 4.320 0.000 0.000 0.297 54 A C -1.377 176.390 177.584 0.305 0.000 1.062 54 A CA -0.748 51.485 52.037 0.326 0.000 0.686 54 A CB 1.088 20.190 19.000 0.171 0.000 1.285 54 A HN 0.373 nan 8.150 nan 0.000 0.403 55 I N 1.176 121.903 120.570 0.262 0.000 2.466 55 I HA 0.432 4.602 4.170 0.000 0.000 0.289 55 I C -0.222 175.930 176.117 0.059 0.000 1.026 55 I CA -0.473 60.884 61.300 0.094 0.000 1.078 55 I CB 2.279 40.274 38.000 -0.009 0.000 1.249 55 I HN 0.676 nan 8.210 nan 0.000 0.429 56 K N 5.263 125.661 120.400 -0.003 0.000 2.244 56 K HA 0.690 5.010 4.320 0.000 0.000 0.260 56 K C -1.410 175.160 176.600 -0.051 0.000 0.951 56 K CA -0.557 55.728 56.287 -0.004 0.000 0.826 56 K CB 1.822 34.330 32.500 0.013 0.000 1.108 56 K HN 0.378 nan 8.250 nan 0.000 0.433 57 V N 5.328 125.227 119.914 -0.024 0.000 2.384 57 V HA 0.448 4.568 4.120 0.000 0.000 0.287 57 V C -0.402 175.681 176.094 -0.019 0.000 1.020 57 V CA -0.822 61.458 62.300 -0.034 0.000 0.850 57 V CB 1.253 33.062 31.823 -0.024 0.000 0.987 57 V HN 0.764 nan 8.190 nan 0.000 0.436 58 R N 3.346 123.829 120.500 -0.029 0.000 2.514 58 R HA 0.823 5.163 4.340 0.000 0.000 0.301 58 R C 0.354 176.648 176.300 -0.011 0.000 0.962 58 R CA -0.209 55.885 56.100 -0.011 0.000 0.882 58 R CB 1.904 32.199 30.300 -0.008 0.000 1.143 58 R HN 1.083 nan 8.270 nan 0.000 0.452 59 G N 1.703 110.503 108.800 0.001 0.000 2.655 59 G HA2 -0.219 3.741 3.960 0.000 0.000 0.680 59 G HA3 -0.219 3.741 3.960 0.000 0.000 0.680 59 G C -1.196 173.711 174.900 0.010 0.000 1.302 59 G CA -0.858 44.244 45.100 0.004 0.000 0.872 59 G HN 0.561 nan 8.290 nan 0.000 0.540 60 K N 0.263 120.672 120.400 0.015 0.000 2.285 60 K HA 0.664 4.984 4.320 0.000 0.000 0.286 60 K C 0.233 176.854 176.600 0.035 0.000 1.072 60 K CA 0.271 56.573 56.287 0.026 0.000 0.913 60 K CB 0.387 32.901 32.500 0.024 0.000 1.067 60 K HN 1.579 nan 8.250 nan 0.000 0.479 61 A N 3.894 126.743 122.820 0.049 0.000 2.606 61 A HA 0.371 4.692 4.320 0.000 0.000 0.293 61 A C -2.209 175.448 177.584 0.121 0.000 1.082 61 A CA -0.747 51.332 52.037 0.070 0.000 0.685 61 A CB 0.885 19.906 19.000 0.034 0.000 1.284 61 A HN 0.721 nan 8.150 nan 0.000 0.408 62 Y N 1.265 121.566 120.300 0.003 0.000 2.352 62 Y HA 0.765 5.315 4.550 0.000 0.000 0.339 62 Y C -0.956 174.949 175.900 0.007 0.000 0.992 62 Y CA -0.955 57.148 58.100 0.006 0.000 1.100 62 Y CB 1.005 39.469 38.460 0.006 0.000 1.192 62 Y HN 0.552 nan 8.280 nan 0.000 0.458 63 I N 6.243 126.496 120.570 -0.528 0.000 2.465 63 I HA 0.376 4.546 4.170 0.000 0.000 0.291 63 I C -1.038 174.752 176.117 -0.545 0.000 1.014 63 I CA -0.830 60.232 61.300 -0.395 0.000 1.093 63 I CB 2.092 39.982 38.000 -0.183 0.000 1.267 63 I HN 0.555 nan 8.210 nan 0.000 0.431 64 Q N 4.455 124.034 119.800 -0.368 0.000 2.340 64 Q HA 0.598 4.938 4.340 0.000 0.000 0.268 64 Q C -0.523 175.361 176.000 -0.193 0.000 1.031 64 Q CA -0.725 54.918 55.803 -0.268 0.000 0.804 64 Q CB 2.841 31.479 28.738 -0.168 0.000 1.286 64 Q HN 0.795 nan 8.270 nan 0.000 0.448 65 T N -2.281 112.159 114.554 -0.190 0.000 2.716 65 T HA 0.365 4.715 4.350 0.000 0.000 0.286 65 T C 0.676 175.208 174.700 -0.281 0.000 1.052 65 T CA -0.855 61.096 62.100 -0.248 0.000 1.024 65 T CB 1.405 70.161 68.868 -0.186 0.000 1.349 65 T HN 0.648 nan 8.240 nan 0.000 0.525 66 R N -0.486 119.769 120.500 -0.409 0.000 2.170 66 R HA -0.147 4.193 4.340 0.000 0.000 0.242 66 R C 1.317 177.433 176.300 -0.307 0.000 1.145 66 R CA 1.706 57.556 56.100 -0.417 0.000 0.984 66 R CB -0.385 29.580 30.300 -0.558 0.000 0.869 66 R HN 0.668 nan 8.270 nan 0.000 0.455 67 H N -1.456 117.575 119.070 -0.064 0.000 2.551 67 H HA 0.337 4.893 4.556 0.000 0.000 0.271 67 H C 0.903 176.208 175.328 -0.038 0.000 0.984 67 H CA 0.759 56.782 56.048 -0.042 0.000 1.164 67 H CB 0.880 30.622 29.762 -0.032 0.000 1.437 67 H HN 0.473 nan 8.280 nan 0.000 0.550 68 G N 0.096 108.908 108.800 0.020 0.000 2.280 68 G HA2 0.014 3.974 3.960 0.000 0.000 0.277 68 G HA3 0.014 3.974 3.960 0.000 0.000 0.277 68 G C -0.945 173.932 174.900 -0.039 0.000 1.288 68 G CA -0.383 44.721 45.100 0.006 0.000 1.075 68 G HN 0.370 nan 8.290 nan 0.000 0.480 69 V N -1.566 118.331 119.914 -0.028 0.000 2.919 69 V HA 0.966 5.086 4.120 0.000 0.000 0.316 69 V C 0.085 176.146 176.094 -0.056 0.000 1.077 69 V CA -0.708 61.535 62.300 -0.096 0.000 0.977 69 V CB 1.737 33.551 31.823 -0.015 0.000 1.039 69 V HN 1.770 nan 8.190 nan 0.000 0.441 70 I N 0.396 120.897 120.570 -0.114 0.000 2.882 70 I HA 0.537 4.707 4.170 0.000 0.000 0.298 70 I C -1.223 174.882 176.117 -0.020 0.000 1.462 70 I CA -0.301 60.979 61.300 -0.033 0.000 1.000 70 I CB 2.534 40.517 38.000 -0.028 0.000 1.340 70 I HN 0.913 nan 8.210 nan 0.000 0.462 71 E N 3.635 123.864 120.200 0.049 0.000 2.187 71 E HA 0.428 4.778 4.350 0.000 0.000 0.268 71 E C -0.908 175.717 176.600 0.040 0.000 0.896 71 E CA -0.735 55.708 56.400 0.073 0.000 0.766 71 E CB 1.897 31.668 29.700 0.118 0.000 1.142 71 E HN 0.578 nan 8.360 nan 0.000 0.408 72 S N 2.493 118.212 115.700 0.031 0.000 2.601 72 S HA 0.307 4.777 4.470 0.000 0.000 0.271 72 S C -0.134 174.484 174.600 0.030 0.000 1.305 72 S CA -0.807 57.408 58.200 0.025 0.000 1.022 72 S CB 1.086 64.295 63.200 0.015 0.000 0.940 72 S HN 0.426 nan 8.310 nan 0.000 0.525 73 E N 0.229 120.444 120.200 0.024 0.000 2.222 73 E HA 0.591 4.941 4.350 0.000 0.000 0.267 73 E C 0.059 176.670 176.600 0.018 0.000 0.884 73 E CA -1.005 55.409 56.400 0.023 0.000 0.764 73 E CB 1.995 31.709 29.700 0.022 0.000 1.169 73 E HN 0.758 nan 8.360 nan 0.000 0.413 74 G N 0.000 108.810 108.800 0.016 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 74 G CA 0.000 45.108 45.100 0.013 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925