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 1utd_1_R DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG K 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 0.000 174.725 174.700 0.042 0.000 0.000 5 T CA 0.000 62.119 62.100 0.031 0.000 0.000 5 T CB 0.000 68.878 68.868 0.017 0.000 0.000 6 N N 2.097 120.826 118.700 0.050 0.000 2.378 6 N HA 0.367 5.111 4.740 0.006 0.000 0.243 6 N C -0.244 175.323 175.510 0.095 0.000 1.137 6 N CA -0.026 53.064 53.050 0.067 0.000 0.862 6 N CB 0.208 38.727 38.487 0.053 0.000 1.116 6 N HN 0.522 nan 8.380 nan 0.000 0.499 7 S N -0.007 115.760 115.700 0.112 0.000 2.593 7 S HA 0.069 4.543 4.470 0.006 0.000 0.269 7 S C 0.201 174.923 174.600 0.203 0.000 1.334 7 S CA -0.437 57.853 58.200 0.150 0.000 1.015 7 S CB 0.964 64.269 63.200 0.176 0.000 0.912 7 S HN 0.268 nan 8.310 nan 0.000 0.541 8 D N 0.727 121.250 120.400 0.205 0.000 2.390 8 D HA 0.272 4.915 4.640 0.006 0.000 0.236 8 D C -0.284 176.142 176.300 0.210 0.000 1.189 8 D CA 0.790 54.887 54.000 0.162 0.000 0.887 8 D CB 0.307 41.211 40.800 0.172 0.000 1.198 8 D HN 0.412 nan 8.370 nan 0.000 0.444 9 F N -1.565 118.376 119.950 -0.015 0.000 2.664 9 F HA 0.671 5.202 4.527 0.007 0.000 0.317 9 F C -1.405 174.315 175.800 -0.134 0.000 1.108 9 F CA -1.024 56.900 58.000 -0.127 0.000 0.957 9 F CB 1.000 39.947 39.000 -0.088 0.000 1.365 9 F HN 0.045 nan 8.300 nan 0.000 0.475 10 V N 1.752 121.678 119.914 0.020 0.000 2.789 10 V HA 0.624 4.747 4.120 0.006 0.000 0.311 10 V C -1.030 175.129 176.094 0.107 0.000 1.073 10 V CA -0.883 61.375 62.300 -0.069 0.000 0.921 10 V CB 2.143 33.869 31.823 -0.162 0.000 1.009 10 V HN 0.780 nan 8.190 nan 0.000 0.426 11 V N 5.803 125.754 119.914 0.063 0.000 2.398 11 V HA 0.569 4.693 4.120 0.006 0.000 0.286 11 V C -0.456 175.650 176.094 0.021 0.000 1.026 11 V CA -0.348 62.007 62.300 0.092 0.000 0.868 11 V CB 1.489 33.392 31.823 0.134 0.000 0.982 11 V HN 0.664 nan 8.190 nan 0.000 0.443 12 I N 4.804 125.391 120.570 0.029 0.000 2.447 12 I HA 0.490 4.664 4.170 0.006 0.000 0.287 12 I C -0.259 175.892 176.117 0.058 0.000 1.023 12 I CA -0.435 60.878 61.300 0.021 0.000 1.083 12 I CB 1.824 39.821 38.000 -0.006 0.000 1.245 12 I HN 0.482 nan 8.210 nan 0.000 0.434 13 K N 5.534 125.998 120.400 0.107 0.000 2.307 13 K HA 0.755 5.079 4.320 0.006 0.000 0.263 13 K C -0.515 176.136 176.600 0.085 0.000 0.973 13 K CA -0.565 55.785 56.287 0.106 0.000 0.846 13 K CB 1.533 34.124 32.500 0.152 0.000 1.100 13 K HN 0.742 nan 8.250 nan 0.000 0.438 14 A N 5.110 127.958 122.820 0.046 0.000 2.492 14 A HA 0.202 4.526 4.320 0.006 0.000 0.254 14 A C 0.550 178.153 177.584 0.032 0.000 1.091 14 A CA -0.215 51.841 52.037 0.032 0.000 0.768 14 A CB -0.033 18.975 19.000 0.014 0.000 1.028 14 A HN 0.923 nan 8.150 nan 0.000 0.498 15 L N 1.582 122.825 121.223 0.033 0.000 2.640 15 L HA 0.232 4.576 4.340 0.006 0.000 0.230 15 L C 0.754 177.632 176.870 0.013 0.000 1.123 15 L CA 0.237 55.091 54.840 0.025 0.000 0.900 15 L CB -0.492 41.588 42.059 0.036 0.000 1.146 15 L HN 0.956 nan 8.230 nan 0.000 0.484 16 E N -2.209 117.998 120.200 0.011 0.000 2.437 16 E HA 0.261 4.614 4.350 0.006 0.000 0.280 16 E C -1.563 175.039 176.600 0.003 0.000 1.044 16 E CA -0.973 55.430 56.400 0.005 0.000 0.826 16 E CB 0.979 30.683 29.700 0.006 0.000 1.358 16 E HN -0.238 nan 8.360 nan 0.000 0.459 17 D N -0.135 120.265 120.400 0.000 0.000 2.399 17 D HA 0.363 5.007 4.640 0.006 0.000 0.241 17 D C 0.968 177.265 176.300 -0.005 0.000 1.133 17 D CA 1.870 55.869 54.000 -0.002 0.000 0.890 17 D CB 1.047 41.846 40.800 -0.002 0.000 1.201 17 D HN 0.850 nan 8.370 nan 0.000 0.432 18 G N 0.558 109.353 108.800 -0.009 0.000 2.141 18 G HA2 -0.242 3.722 3.960 0.006 0.000 0.242 18 G HA3 -0.242 3.722 3.960 0.006 0.000 0.242 18 G C 0.301 175.190 174.900 -0.019 0.000 0.982 18 G CA 0.053 45.145 45.100 -0.013 0.000 0.662 18 G HN 0.493 nan 8.290 nan 0.000 0.527 19 V N 0.983 120.886 119.914 -0.017 0.000 2.673 19 V HA 0.155 4.279 4.120 0.006 0.000 0.303 19 V C 0.825 176.892 176.094 -0.044 0.000 1.046 19 V CA 0.197 62.482 62.300 -0.024 0.000 1.126 19 V CB 1.167 32.981 31.823 -0.014 0.000 0.934 19 V HN 0.433 nan 8.190 nan 0.000 0.487 20 N N 3.234 121.897 118.700 -0.062 0.000 2.476 20 N HA 0.393 5.137 4.740 0.006 0.000 0.257 20 N C -1.142 174.293 175.510 -0.124 0.000 0.970 20 N CA -0.395 52.592 53.050 -0.104 0.000 0.938 20 N CB 1.981 40.399 38.487 -0.115 0.000 1.144 20 N HN 0.417 nan 8.380 nan 0.000 0.500 21 V N 5.148 124.983 119.914 -0.132 0.000 2.333 21 V HA 0.413 4.537 4.120 0.006 0.000 0.274 21 V C 0.242 176.213 176.094 -0.206 0.000 1.028 21 V CA -0.456 61.764 62.300 -0.132 0.000 0.851 21 V CB 0.821 32.596 31.823 -0.080 0.000 1.000 21 V HN 0.506 nan 8.190 nan 0.000 0.456 22 I N 4.142 124.555 120.570 -0.262 0.000 2.339 22 I HA 0.529 4.703 4.170 0.006 0.000 0.290 22 I C 0.938 176.870 176.117 -0.307 0.000 0.994 22 I CA -0.218 60.828 61.300 -0.425 0.000 1.191 22 I CB 1.686 39.246 38.000 -0.733 0.000 1.343 22 I HN 0.671 nan 8.210 nan 0.000 0.458 23 G N 6.884 115.485 108.800 -0.332 0.000 2.339 23 G HA2 0.527 4.490 3.960 0.006 0.000 0.287 23 G HA3 0.527 4.490 3.960 0.006 0.000 0.287 23 G C -0.704 174.064 174.900 -0.220 0.000 1.163 23 G CA -0.359 44.590 45.100 -0.251 0.000 0.872 23 G HN 0.249 nan 8.290 nan 0.000 0.464 24 L N 2.184 123.451 121.223 0.074 0.000 2.312 24 L HA 0.368 4.712 4.340 0.006 0.000 0.281 24 L C 1.335 178.416 176.870 0.351 0.000 1.070 24 L CA -0.574 54.394 54.840 0.213 0.000 0.805 24 L CB 1.416 43.588 42.059 0.189 0.000 1.174 24 L HN 0.670 nan 8.230 nan 0.000 0.434 25 T N 0.893 115.670 114.554 0.372 0.000 2.902 25 T HA 0.155 4.509 4.350 0.006 0.000 0.301 25 T C 0.512 175.323 174.700 0.185 0.000 1.012 25 T CA -0.577 61.709 62.100 0.310 0.000 1.151 25 T CB 0.142 69.148 68.868 0.230 0.000 0.946 25 T HN 0.535 nan 8.240 nan 0.000 0.542 26 R N 1.869 122.451 120.500 0.137 0.000 2.640 26 R HA 0.447 4.790 4.340 0.006 0.000 0.270 26 R C 0.987 177.317 176.300 0.050 0.000 1.024 26 R CA 1.384 57.526 56.100 0.070 0.000 1.085 26 R CB -0.495 29.816 30.300 0.019 0.000 0.963 26 R HN 1.204 nan 8.270 nan 0.000 0.426 27 G N 1.214 110.034 108.800 0.034 0.000 2.318 27 G HA2 -0.057 3.907 3.960 0.006 0.000 0.367 27 G HA3 -0.057 3.907 3.960 0.006 0.000 0.367 27 G C 0.184 175.100 174.900 0.026 0.000 1.260 27 G CA -0.094 45.020 45.100 0.022 0.000 1.055 27 G HN 0.721 nan 8.290 nan 0.000 0.484 28 A N -0.727 122.106 122.820 0.022 0.000 1.933 28 A HA 0.244 4.568 4.320 0.006 0.000 0.218 28 A C 1.143 178.744 177.584 0.028 0.000 1.175 28 A CA 2.647 54.696 52.037 0.020 0.000 0.628 28 A CB -0.438 18.571 19.000 0.015 0.000 0.814 28 A HN 0.824 nan 8.150 nan 0.000 0.444 29 D N -0.806 119.617 120.400 0.038 0.000 2.225 29 D HA 0.468 5.111 4.640 0.006 0.000 0.249 29 D C -0.884 175.455 176.300 0.065 0.000 1.052 29 D CA 0.287 54.314 54.000 0.045 0.000 0.909 29 D CB 1.047 41.876 40.800 0.049 0.000 1.186 29 D HN -0.004 nan 8.370 nan 0.000 0.431 30 T N 3.800 118.392 114.554 0.064 0.000 3.155 30 T HA 0.374 4.728 4.350 0.006 0.000 0.384 30 T C 0.054 174.811 174.700 0.095 0.000 1.351 30 T CA -0.767 61.389 62.100 0.093 0.000 1.198 30 T CB 0.253 69.170 68.868 0.081 0.000 1.106 30 T HN 0.376 nan 8.240 nan 0.000 0.564 31 R N 0.525 121.103 120.500 0.130 0.000 2.960 31 R HA 0.759 5.103 4.340 0.006 0.000 0.249 31 R C -1.115 175.373 176.300 0.313 0.000 1.192 31 R CA -0.991 55.178 56.100 0.114 0.000 1.035 31 R CB 0.827 31.162 30.300 0.059 0.000 1.234 31 R HN 0.050 nan 8.270 nan 0.000 0.493 32 F N 1.962 121.935 119.950 0.039 0.000 2.438 32 F HA 0.196 4.727 4.527 0.007 0.000 0.356 32 F C 1.206 177.029 175.800 0.039 0.000 1.099 32 F CA -0.945 57.051 58.000 -0.006 0.000 1.185 32 F CB 0.821 39.799 39.000 -0.037 0.000 1.115 32 F HN 0.806 nan 8.300 nan 0.000 0.526 33 H N -0.428 118.781 119.070 0.232 0.000 2.750 33 H HA 0.234 4.793 4.556 0.006 0.000 0.263 33 H C -0.331 175.114 175.328 0.195 0.000 0.964 33 H CA 0.256 56.409 56.048 0.174 0.000 1.205 33 H CB 0.268 30.111 29.762 0.135 0.000 1.454 33 H HN 0.562 nan 8.280 nan 0.000 0.503 34 H N -0.401 118.428 119.070 -0.401 0.000 3.086 34 H HA 0.469 5.029 4.556 0.006 0.000 0.353 34 H C -1.683 173.486 175.328 -0.264 0.000 1.134 34 H CA -0.739 55.180 56.048 -0.214 0.000 1.248 34 H CB 1.995 31.683 29.762 -0.123 0.000 1.878 34 H HN 0.160 nan 8.280 nan 0.000 0.527 35 S N 3.302 118.496 115.700 -0.842 0.000 2.530 35 S HA 0.327 4.801 4.470 0.006 0.000 0.322 35 S C -0.909 173.240 174.600 -0.753 0.000 1.085 35 S CA -0.665 57.136 58.200 -0.666 0.000 1.096 35 S CB 0.709 63.666 63.200 -0.405 0.000 0.988 35 S HN 0.633 nan 8.310 nan 0.000 0.466 36 E N 3.461 123.412 120.200 -0.415 0.000 2.134 36 E HA 0.407 4.761 4.350 0.006 0.000 0.278 36 E C -1.114 175.420 176.600 -0.110 0.000 0.959 36 E CA -0.489 55.817 56.400 -0.158 0.000 0.783 36 E CB 0.666 30.402 29.700 0.061 0.000 1.095 36 E HN 0.345 nan 8.360 nan 0.000 0.399 37 K N 3.653 124.007 120.400 -0.078 0.000 2.248 37 K HA 0.405 4.729 4.320 0.006 0.000 0.281 37 K C -0.804 175.781 176.600 -0.025 0.000 1.054 37 K CA -0.125 56.130 56.287 -0.054 0.000 0.903 37 K CB 0.688 33.161 32.500 -0.046 0.000 1.077 37 K HN 0.491 nan 8.250 nan 0.000 0.474 38 L N 3.012 124.222 121.223 -0.023 0.000 2.329 38 L HA 0.424 4.768 4.340 0.006 0.000 0.279 38 L C -0.171 176.694 176.870 -0.007 0.000 1.014 38 L CA -1.019 53.815 54.840 -0.010 0.000 0.814 38 L CB 1.628 43.683 42.059 -0.007 0.000 1.257 38 L HN 0.560 nan 8.230 nan 0.000 0.424 39 D N 1.506 121.904 120.400 -0.003 0.000 2.388 39 D HA 0.115 4.759 4.640 0.006 0.000 0.254 39 D C -0.100 176.201 176.300 0.001 0.000 1.111 39 D CA -0.574 53.425 54.000 -0.002 0.000 0.993 39 D CB 1.182 41.981 40.800 -0.002 0.000 1.118 39 D HN 0.303 nan 8.370 nan 0.000 0.502 40 K N -0.047 120.354 120.400 0.001 0.000 2.466 40 K HA 0.146 4.470 4.320 0.006 0.000 0.278 40 K C 0.864 177.465 176.600 0.002 0.000 1.048 40 K CA 0.879 57.167 56.287 0.002 0.000 1.088 40 K CB -0.288 32.213 32.500 0.000 0.000 0.884 40 K HN 0.618 nan 8.250 nan 0.000 0.478 41 G N 2.860 111.663 108.800 0.005 0.000 2.213 41 G HA2 -0.251 3.713 3.960 0.006 0.000 0.236 41 G HA3 -0.251 3.713 3.960 0.006 0.000 0.236 41 G C -0.287 174.617 174.900 0.008 0.000 0.991 41 G CA 0.111 45.213 45.100 0.003 0.000 0.629 41 G HN 0.672 nan 8.290 nan 0.000 0.517 42 E N -0.101 120.104 120.200 0.009 0.000 2.366 42 E HA 0.505 4.859 4.350 0.006 0.000 0.266 42 E C -0.276 176.334 176.600 0.017 0.000 1.051 42 E CA -0.258 56.147 56.400 0.009 0.000 0.884 42 E CB 2.035 31.738 29.700 0.005 0.000 1.006 42 E HN 0.123 nan 8.360 nan 0.000 0.417 43 V N 3.474 123.398 119.914 0.016 0.000 2.540 43 V HA 0.288 4.411 4.120 0.006 0.000 0.302 43 V C -0.890 175.212 176.094 0.014 0.000 1.035 43 V CA -0.804 61.512 62.300 0.025 0.000 0.873 43 V CB 1.588 33.430 31.823 0.032 0.000 0.992 43 V HN 0.410 nan 8.190 nan 0.000 0.428 44 L N 6.555 127.787 121.223 0.015 0.000 2.341 44 L HA 0.734 5.078 4.340 0.006 0.000 0.278 44 L C -0.890 175.985 176.870 0.008 0.000 1.005 44 L CA -0.022 54.820 54.840 0.003 0.000 0.818 44 L CB 1.589 43.647 42.059 -0.001 0.000 1.259 44 L HN 0.562 nan 8.230 nan 0.000 0.418 45 I N 5.251 125.814 120.570 -0.010 0.000 2.382 45 I HA 0.741 4.914 4.170 0.006 0.000 0.286 45 I C -0.301 175.798 176.117 -0.030 0.000 1.002 45 I CA -0.130 61.169 61.300 -0.002 0.000 1.135 45 I CB 1.706 39.651 38.000 -0.091 0.000 1.288 45 I HN 0.723 nan 8.210 nan 0.000 0.448 46 A N 5.965 128.789 122.820 0.008 0.000 2.374 46 A HA 0.707 5.031 4.320 0.006 0.000 0.305 46 A C -0.634 176.915 177.584 -0.059 0.000 1.053 46 A CA -0.639 51.372 52.037 -0.043 0.000 0.726 46 A CB 1.056 20.012 19.000 -0.073 0.000 1.229 46 A HN 0.652 nan 8.150 nan 0.000 0.431 47 Q N 0.598 120.372 119.800 -0.043 0.000 2.317 47 Q HA 0.461 4.805 4.340 0.006 0.000 0.229 47 Q C -1.088 174.812 176.000 -0.166 0.000 0.984 47 Q CA -0.201 55.584 55.803 -0.030 0.000 0.911 47 Q CB 0.879 29.651 28.738 0.057 0.000 1.217 47 Q HN 0.651 nan 8.270 nan 0.000 0.501 48 F N 0.738 120.744 119.950 0.093 0.000 2.418 48 F HA 0.241 4.771 4.527 0.005 0.000 0.341 48 F C 1.005 176.843 175.800 0.064 0.000 1.120 48 F CA 0.059 58.103 58.000 0.073 0.000 1.232 48 F CB 0.979 40.010 39.000 0.051 0.000 1.175 48 F HN 0.511 nan 8.300 nan 0.000 0.569 49 T N -2.206 112.498 114.554 0.249 0.000 2.681 49 T HA 0.253 4.607 4.350 0.006 0.000 0.296 49 T C 0.705 175.445 174.700 0.067 0.000 1.157 49 T CA -0.725 61.456 62.100 0.135 0.000 1.025 49 T CB 1.335 70.276 68.868 0.121 0.000 1.441 49 T HN 0.638 nan 8.240 nan 0.000 0.504 50 E N -0.266 119.925 120.200 -0.017 0.000 2.118 50 E HA -0.244 4.110 4.350 0.006 0.000 0.195 50 E C 1.322 177.749 176.600 -0.288 0.000 0.992 50 E CA 1.713 58.010 56.400 -0.171 0.000 0.804 50 E CB -0.193 29.342 29.700 -0.275 0.000 0.741 50 E HN 0.760 nan 8.360 nan 0.000 0.458 51 H N -1.495 117.537 119.070 -0.062 0.000 2.595 51 H HA 0.189 4.749 4.556 0.006 0.000 0.265 51 H C -0.237 175.008 175.328 -0.138 0.000 0.953 51 H CA 0.819 56.756 56.048 -0.185 0.000 1.197 51 H CB 0.941 30.463 29.762 -0.400 0.000 1.438 51 H HN -0.101 nan 8.280 nan 0.000 0.531 52 T N -0.084 114.566 114.554 0.160 0.000 2.815 52 T HA 0.220 4.574 4.350 0.006 0.000 0.289 52 T C 0.486 175.392 174.700 0.344 0.000 1.000 52 T CA -0.454 61.854 62.100 0.346 0.000 0.958 52 T CB 1.388 70.511 68.868 0.426 0.000 0.944 52 T HN 0.283 nan 8.240 nan 0.000 0.442 53 S N 0.928 116.803 115.700 0.293 0.000 2.603 53 S HA 0.656 5.130 4.470 0.006 0.000 0.232 53 S C 0.425 175.136 174.600 0.185 0.000 1.016 53 S CA -0.343 57.975 58.200 0.197 0.000 0.976 53 S CB 0.515 63.750 63.200 0.059 0.000 0.921 53 S HN 0.880 nan 8.310 nan 0.000 0.516 54 A N 0.872 123.889 122.820 0.327 0.000 2.547 54 A HA 0.782 5.106 4.320 0.006 0.000 0.297 54 A C -1.427 176.325 177.584 0.279 0.000 1.056 54 A CA -0.708 51.516 52.037 0.312 0.000 0.688 54 A CB 1.049 20.146 19.000 0.162 0.000 1.282 54 A HN 0.376 nan 8.150 nan 0.000 0.400 55 I N 1.360 122.076 120.570 0.242 0.000 2.498 55 I HA 0.446 4.620 4.170 0.006 0.000 0.290 55 I C -0.175 175.963 176.117 0.035 0.000 1.032 55 I CA -0.493 60.854 61.300 0.078 0.000 1.073 55 I CB 2.249 40.245 38.000 -0.006 0.000 1.251 55 I HN 0.667 nan 8.210 nan 0.000 0.426 56 K N 5.664 126.043 120.400 -0.036 0.000 2.244 56 K HA 0.704 5.027 4.320 0.006 0.000 0.260 56 K C -1.562 174.992 176.600 -0.076 0.000 0.951 56 K CA -0.548 55.714 56.287 -0.041 0.000 0.826 56 K CB 1.998 34.471 32.500 -0.047 0.000 1.108 56 K HN 0.395 nan 8.250 nan 0.000 0.433 57 V N 5.085 124.971 119.914 -0.046 0.000 2.409 57 V HA 0.454 4.577 4.120 0.006 0.000 0.291 57 V C -0.296 175.776 176.094 -0.037 0.000 1.020 57 V CA -0.841 61.428 62.300 -0.051 0.000 0.848 57 V CB 1.316 33.117 31.823 -0.037 0.000 0.990 57 V HN 0.748 nan 8.190 nan 0.000 0.430 58 R N 3.032 123.504 120.500 -0.047 0.000 2.514 58 R HA 0.765 5.109 4.340 0.006 0.000 0.301 58 R C 0.332 176.619 176.300 -0.021 0.000 0.962 58 R CA -0.051 56.033 56.100 -0.027 0.000 0.882 58 R CB 1.989 32.271 30.300 -0.030 0.000 1.143 58 R HN 1.107 nan 8.270 nan 0.000 0.452 59 G N 1.993 110.788 108.800 -0.008 0.000 2.662 59 G HA2 -0.198 3.766 3.960 0.006 0.000 0.686 59 G HA3 -0.198 3.766 3.960 0.006 0.000 0.686 59 G C -1.048 173.854 174.900 0.004 0.000 1.271 59 G CA -0.981 44.117 45.100 -0.003 0.000 0.816 59 G HN 0.477 nan 8.290 nan 0.000 0.608 60 K N 0.454 120.860 120.400 0.010 0.000 2.378 60 K HA 0.551 4.875 4.320 0.006 0.000 0.288 60 K C 0.435 177.053 176.600 0.030 0.000 1.057 60 K CA 0.752 57.052 56.287 0.021 0.000 0.971 60 K CB 0.658 33.170 32.500 0.022 0.000 0.975 60 K HN 1.266 nan 8.250 nan 0.000 0.475 61 A N 3.676 126.521 122.820 0.043 0.000 2.572 61 A HA 0.337 4.661 4.320 0.006 0.000 0.295 61 A C -2.072 175.577 177.584 0.109 0.000 1.072 61 A CA -0.742 51.333 52.037 0.063 0.000 0.691 61 A CB 0.852 19.870 19.000 0.029 0.000 1.291 61 A HN 0.686 nan 8.150 nan 0.000 0.404 62 Y N 1.646 121.945 120.300 -0.001 0.000 2.330 62 Y HA 0.757 5.309 4.550 0.004 0.000 0.336 62 Y C -0.796 175.105 175.900 0.002 0.000 1.036 62 Y CA -0.692 57.409 58.100 0.001 0.000 1.125 62 Y CB 0.889 39.350 38.460 0.003 0.000 1.194 62 Y HN 0.544 nan 8.280 nan 0.000 0.469 63 I N 6.224 126.471 120.570 -0.539 0.000 2.498 63 I HA 0.341 4.515 4.170 0.006 0.000 0.290 63 I C -1.093 174.730 176.117 -0.490 0.000 1.032 63 I CA -0.786 60.296 61.300 -0.363 0.000 1.073 63 I CB 2.132 40.022 38.000 -0.185 0.000 1.251 63 I HN 0.554 nan 8.210 nan 0.000 0.426 64 Q N 4.361 123.978 119.800 -0.305 0.000 2.333 64 Q HA 0.615 4.959 4.340 0.006 0.000 0.267 64 Q C -0.577 175.317 176.000 -0.176 0.000 1.012 64 Q CA -0.716 54.949 55.803 -0.231 0.000 0.824 64 Q CB 2.847 31.514 28.738 -0.118 0.000 1.290 64 Q HN 0.780 nan 8.270 nan 0.000 0.449 65 T N -2.316 112.128 114.554 -0.183 0.000 2.804 65 T HA 0.361 4.715 4.350 0.006 0.000 0.290 65 T C 0.656 175.197 174.700 -0.265 0.000 1.099 65 T CA -0.893 61.061 62.100 -0.242 0.000 1.011 65 T CB 1.477 70.225 68.868 -0.201 0.000 1.291 65 T HN 0.652 nan 8.240 nan 0.000 0.523 66 R N -0.486 119.782 120.500 -0.386 0.000 2.170 66 R HA -0.159 4.185 4.340 0.006 0.000 0.242 66 R C 1.214 177.360 176.300 -0.256 0.000 1.145 66 R CA 1.668 57.547 56.100 -0.367 0.000 0.984 66 R CB -0.380 29.630 30.300 -0.483 0.000 0.869 66 R HN 0.666 nan 8.270 nan 0.000 0.455 67 H N -1.589 117.443 119.070 -0.062 0.000 2.551 67 H HA 0.326 4.884 4.556 0.003 0.000 0.271 67 H C 0.989 176.291 175.328 -0.043 0.000 0.984 67 H CA 0.793 56.815 56.048 -0.044 0.000 1.164 67 H CB 0.881 30.623 29.762 -0.034 0.000 1.437 67 H HN 0.462 nan 8.280 nan 0.000 0.550 68 G N 0.099 108.908 108.800 0.015 0.000 2.270 68 G HA2 0.040 4.004 3.960 0.006 0.000 0.268 68 G HA3 0.040 4.004 3.960 0.006 0.000 0.268 68 G C -1.031 173.831 174.900 -0.062 0.000 1.312 68 G CA -0.381 44.715 45.100 -0.008 0.000 1.050 68 G HN 0.374 nan 8.290 nan 0.000 0.474 69 V N -1.520 118.354 119.914 -0.067 0.000 2.815 69 V HA 0.958 5.082 4.120 0.006 0.000 0.314 69 V C 0.030 176.046 176.094 -0.129 0.000 1.064 69 V CA -0.760 61.441 62.300 -0.165 0.000 0.952 69 V CB 1.691 33.431 31.823 -0.138 0.000 1.020 69 V HN 1.721 nan 8.190 nan 0.000 0.439 70 I N 0.774 121.219 120.570 -0.208 0.000 2.828 70 I HA 0.509 4.683 4.170 0.006 0.000 0.295 70 I C -1.042 175.007 176.117 -0.114 0.000 1.459 70 I CA -0.314 60.922 61.300 -0.106 0.000 1.015 70 I CB 2.472 40.433 38.000 -0.065 0.000 1.345 70 I HN 0.892 nan 8.210 nan 0.000 0.449 71 E N 4.034 124.225 120.200 -0.015 0.000 2.151 71 E HA 0.378 4.731 4.350 0.006 0.000 0.275 71 E C -0.667 175.940 176.600 0.011 0.000 0.936 71 E CA -0.605 55.809 56.400 0.024 0.000 0.777 71 E CB 1.713 31.463 29.700 0.084 0.000 1.108 71 E HN 0.587 nan 8.360 nan 0.000 0.401 72 S N 2.871 118.576 115.700 0.007 0.000 2.592 72 S HA 0.271 4.745 4.470 0.006 0.000 0.271 72 S C 0.006 174.617 174.600 0.017 0.000 1.326 72 S CA -0.664 57.540 58.200 0.008 0.000 1.024 72 S CB 1.274 64.474 63.200 -0.000 0.000 0.921 72 S HN 0.439 nan 8.310 nan 0.000 0.527 73 E N -0.055 120.153 120.200 0.014 0.000 2.277 73 E HA 0.582 4.936 4.350 0.006 0.000 0.266 73 E C -0.398 176.209 176.600 0.012 0.000 0.901 73 E CA -1.113 55.296 56.400 0.016 0.000 0.782 73 E CB 2.032 31.742 29.700 0.016 0.000 1.228 73 E HN 0.815 nan 8.360 nan 0.000 0.424 74 G N 1.975 110.781 108.800 0.011 0.000 2.335 74 G HA2 0.342 4.305 3.960 0.006 0.000 0.316 74 G HA3 0.342 4.305 3.960 0.006 0.000 0.316 74 G C -0.468 174.438 174.900 0.009 0.000 1.129 74 G CA -0.645 44.461 45.100 0.009 0.000 0.899 74 G HN 0.318 nan 8.290 nan 0.000 0.448 75 K N 0.000 120.405 120.400 0.009 0.000 0.000 75 K HA 0.000 4.324 4.320 0.006 0.000 0.000 75 K CA 0.000 56.292 56.287 0.009 0.000 0.000 75 K CB 0.000 32.506 32.500 0.009 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000