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 1utv_1_T 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 0.000 174.735 174.700 0.058 0.000 0.000 5 T CA 0.000 62.130 62.100 0.049 0.000 0.000 5 T CB 0.000 68.888 68.868 0.034 0.000 0.000 6 N N 1.783 120.521 118.700 0.063 0.000 2.453 6 N HA 0.380 5.114 4.740 -0.010 0.000 0.270 6 N C -0.217 175.351 175.510 0.097 0.000 1.195 6 N CA 0.009 53.103 53.050 0.074 0.000 0.902 6 N CB 0.834 39.355 38.487 0.056 0.000 1.186 6 N HN 0.442 nan 8.380 nan 0.000 0.510 7 S N 0.014 115.787 115.700 0.122 0.000 2.624 7 S HA 0.122 4.586 4.470 -0.010 0.000 0.263 7 S C 0.263 174.981 174.600 0.196 0.000 1.287 7 S CA -0.393 57.900 58.200 0.154 0.000 0.990 7 S CB 1.151 64.466 63.200 0.192 0.000 0.950 7 S HN 0.246 nan 8.310 nan 0.000 0.561 8 D N 0.689 121.206 120.400 0.195 0.000 2.378 8 D HA 0.329 4.963 4.640 -0.010 0.000 0.238 8 D C -0.359 176.079 176.300 0.229 0.000 1.180 8 D CA 0.635 54.720 54.000 0.143 0.000 0.895 8 D CB 0.430 41.309 40.800 0.131 0.000 1.192 8 D HN 0.381 nan 8.370 nan 0.000 0.438 9 F N -1.414 118.567 119.950 0.051 0.000 2.650 9 F HA 0.592 5.112 4.527 -0.013 0.000 0.320 9 F C -0.902 174.860 175.800 -0.065 0.000 1.091 9 F CA -1.228 56.742 58.000 -0.050 0.000 0.962 9 F CB 0.848 39.822 39.000 -0.043 0.000 1.363 9 F HN 0.087 nan 8.300 nan 0.000 0.482 10 V N -0.116 119.842 119.914 0.073 0.000 2.680 10 V HA 0.867 4.981 4.120 -0.010 0.000 0.309 10 V C -1.216 174.972 176.094 0.158 0.000 1.052 10 V CA -1.019 61.281 62.300 0.001 0.000 0.908 10 V CB 1.169 32.938 31.823 -0.090 0.000 1.001 10 V HN 0.860 nan 8.190 nan 0.000 0.431 11 V N 5.158 125.148 119.914 0.127 0.000 2.435 11 V HA 0.610 4.724 4.120 -0.010 0.000 0.290 11 V C -0.422 175.716 176.094 0.073 0.000 1.030 11 V CA -0.262 62.119 62.300 0.135 0.000 0.881 11 V CB 1.416 33.341 31.823 0.170 0.000 0.983 11 V HN 0.826 nan 8.190 nan 0.000 0.445 12 I N 4.725 125.331 120.570 0.060 0.000 2.468 12 I HA 0.438 4.602 4.170 -0.010 0.000 0.285 12 I C -0.252 175.903 176.117 0.063 0.000 1.039 12 I CA -0.278 61.051 61.300 0.047 0.000 1.074 12 I CB 1.705 39.713 38.000 0.013 0.000 1.228 12 I HN 0.475 nan 8.210 nan 0.000 0.436 13 K N 5.553 126.014 120.400 0.101 0.000 2.265 13 K HA 0.780 5.094 4.320 -0.010 0.000 0.267 13 K C -0.323 176.319 176.600 0.070 0.000 0.994 13 K CA -0.566 55.771 56.287 0.084 0.000 0.860 13 K CB 1.312 33.871 32.500 0.099 0.000 1.099 13 K HN 0.737 nan 8.250 nan 0.000 0.448 14 A N 5.283 128.124 122.820 0.036 0.000 2.492 14 A HA 0.162 4.475 4.320 -0.010 0.000 0.254 14 A C 0.605 178.203 177.584 0.024 0.000 1.091 14 A CA -0.119 51.932 52.037 0.024 0.000 0.768 14 A CB -0.039 18.966 19.000 0.008 0.000 1.028 14 A HN 0.942 nan 8.150 nan 0.000 0.498 15 L N 1.472 122.712 121.223 0.028 0.000 2.640 15 L HA 0.217 4.551 4.340 -0.010 0.000 0.230 15 L C 0.820 177.697 176.870 0.011 0.000 1.123 15 L CA 0.273 55.127 54.840 0.022 0.000 0.900 15 L CB -0.290 41.793 42.059 0.041 0.000 1.146 15 L HN 0.960 nan 8.230 nan 0.000 0.484 16 E N -2.045 118.160 120.200 0.008 0.000 2.445 16 E HA 0.284 4.628 4.350 -0.010 0.000 0.279 16 E C -1.473 175.126 176.600 -0.002 0.000 1.018 16 E CA -0.993 55.408 56.400 0.002 0.000 0.816 16 E CB 1.138 30.840 29.700 0.002 0.000 1.356 16 E HN -0.223 nan 8.360 nan 0.000 0.462 17 D N -0.112 120.286 120.400 -0.004 0.000 2.382 17 D HA 0.312 4.946 4.640 -0.010 0.000 0.240 17 D C 0.994 177.288 176.300 -0.011 0.000 1.146 17 D CA 1.718 55.714 54.000 -0.007 0.000 0.897 17 D CB 1.020 41.816 40.800 -0.007 0.000 1.197 17 D HN 0.854 nan 8.370 nan 0.000 0.432 18 G N 0.309 109.100 108.800 -0.015 0.000 2.148 18 G HA2 -0.257 3.697 3.960 -0.010 0.000 0.254 18 G HA3 -0.257 3.697 3.960 -0.010 0.000 0.254 18 G C 0.363 175.247 174.900 -0.028 0.000 0.981 18 G CA 0.133 45.220 45.100 -0.021 0.000 0.670 18 G HN 0.485 nan 8.290 nan 0.000 0.528 19 V N 1.434 121.333 119.914 -0.025 0.000 2.673 19 V HA 0.172 4.286 4.120 -0.010 0.000 0.303 19 V C 0.544 176.607 176.094 -0.052 0.000 1.046 19 V CA 0.075 62.356 62.300 -0.032 0.000 1.126 19 V CB 0.894 32.705 31.823 -0.020 0.000 0.934 19 V HN 0.443 nan 8.190 nan 0.000 0.487 20 N N 3.487 122.144 118.700 -0.072 0.000 2.392 20 N HA 0.408 5.142 4.740 -0.010 0.000 0.283 20 N C -1.012 174.424 175.510 -0.123 0.000 1.003 20 N CA -0.419 52.565 53.050 -0.109 0.000 0.892 20 N CB 2.258 40.663 38.487 -0.138 0.000 1.193 20 N HN 0.366 nan 8.380 nan 0.000 0.487 21 V N 3.962 123.802 119.914 -0.123 0.000 2.350 21 V HA 0.444 4.558 4.120 -0.010 0.000 0.276 21 V C 0.311 176.301 176.094 -0.174 0.000 1.028 21 V CA -0.538 61.689 62.300 -0.122 0.000 0.860 21 V CB 0.739 32.519 31.823 -0.073 0.000 0.990 21 V HN 0.505 nan 8.190 nan 0.000 0.453 22 I N 4.014 124.445 120.570 -0.231 0.000 2.378 22 I HA 0.574 4.738 4.170 -0.010 0.000 0.291 22 I C 0.844 176.806 176.117 -0.258 0.000 0.992 22 I CA -0.346 60.748 61.300 -0.343 0.000 1.154 22 I CB 1.846 39.470 38.000 -0.626 0.000 1.315 22 I HN 0.675 nan 8.210 nan 0.000 0.448 23 G N 6.583 115.219 108.800 -0.273 0.000 2.338 23 G HA2 0.600 4.554 3.960 -0.010 0.000 0.298 23 G HA3 0.600 4.554 3.960 -0.010 0.000 0.298 23 G C -0.840 173.961 174.900 -0.165 0.000 1.140 23 G CA -0.358 44.603 45.100 -0.231 0.000 0.860 23 G HN 0.285 nan 8.290 nan 0.000 0.470 24 L N 1.754 123.064 121.223 0.145 0.000 2.322 24 L HA 0.396 4.729 4.340 -0.010 0.000 0.279 24 L C 1.189 178.295 176.870 0.393 0.000 1.036 24 L CA -0.517 54.507 54.840 0.307 0.000 0.807 24 L CB 1.712 43.943 42.059 0.286 0.000 1.226 24 L HN 0.655 nan 8.230 nan 0.000 0.433 25 T N 0.078 114.870 114.554 0.397 0.000 2.888 25 T HA 0.237 4.581 4.350 -0.010 0.000 0.301 25 T C 0.315 175.118 174.700 0.171 0.000 1.001 25 T CA -0.653 61.625 62.100 0.297 0.000 1.147 25 T CB 0.403 69.394 68.868 0.206 0.000 0.931 25 T HN 0.571 nan 8.240 nan 0.000 0.541 26 R N 1.675 122.244 120.500 0.115 0.000 2.594 26 R HA 0.508 4.842 4.340 -0.010 0.000 0.272 26 R C 0.780 177.093 176.300 0.022 0.000 1.074 26 R CA 0.945 57.078 56.100 0.056 0.000 1.105 26 R CB -0.321 29.986 30.300 0.012 0.000 1.008 26 R HN 1.202 nan 8.270 nan 0.000 0.472 27 G N 1.021 109.830 108.800 0.015 0.000 2.362 27 G HA2 -0.048 3.906 3.960 -0.010 0.000 0.517 27 G HA3 -0.048 3.906 3.960 -0.010 0.000 0.517 27 G C 0.128 175.036 174.900 0.012 0.000 1.256 27 G CA -0.159 44.944 45.100 0.004 0.000 1.027 27 G HN 0.734 nan 8.290 nan 0.000 0.491 28 A N -0.698 122.126 122.820 0.007 0.000 2.015 28 A HA 0.316 4.630 4.320 -0.010 0.000 0.219 28 A C 1.067 178.658 177.584 0.012 0.000 1.163 28 A CA 2.513 54.554 52.037 0.007 0.000 0.646 28 A CB -0.388 18.614 19.000 0.003 0.000 0.806 28 A HN 0.928 nan 8.150 nan 0.000 0.448 29 D N -0.791 119.619 120.400 0.018 0.000 2.177 29 D HA 0.484 5.117 4.640 -0.010 0.000 0.247 29 D C -0.886 175.436 176.300 0.036 0.000 1.063 29 D CA 0.187 54.200 54.000 0.020 0.000 0.867 29 D CB 1.030 41.843 40.800 0.021 0.000 1.168 29 D HN -0.004 nan 8.370 nan 0.000 0.445 30 T N 4.346 118.915 114.554 0.027 0.000 2.864 30 T HA 0.534 4.878 4.350 -0.010 0.000 0.310 30 T C -0.363 174.339 174.700 0.002 0.000 1.040 30 T CA -0.835 61.291 62.100 0.043 0.000 0.977 30 T CB 0.550 69.442 68.868 0.041 0.000 0.976 30 T HN 0.457 nan 8.240 nan 0.000 0.459 31 R N 1.134 121.660 120.500 0.043 0.000 2.781 31 R HA 0.660 4.993 4.340 -0.010 0.000 0.269 31 R C -1.603 174.787 176.300 0.149 0.000 1.025 31 R CA -1.011 55.063 56.100 -0.043 0.000 0.914 31 R CB 0.851 31.134 30.300 -0.028 0.000 1.236 31 R HN 0.179 nan 8.270 nan 0.000 0.465 32 F N 2.154 122.134 119.950 0.050 0.000 2.438 32 F HA 0.242 4.767 4.527 -0.004 0.000 0.356 32 F C 1.307 177.135 175.800 0.048 0.000 1.099 32 F CA -0.766 57.235 58.000 0.001 0.000 1.185 32 F CB 0.762 39.742 39.000 -0.033 0.000 1.115 32 F HN 0.791 nan 8.300 nan 0.000 0.526 33 H N -0.893 118.335 119.070 0.264 0.000 2.750 33 H HA 0.274 4.826 4.556 -0.006 0.000 0.263 33 H C -0.336 175.125 175.328 0.223 0.000 0.964 33 H CA 0.163 56.328 56.048 0.195 0.000 1.205 33 H CB 0.219 30.080 29.762 0.164 0.000 1.454 33 H HN 0.565 nan 8.280 nan 0.000 0.503 34 H N -0.378 118.555 119.070 -0.228 0.000 3.123 34 H HA 0.556 5.110 4.556 -0.003 0.000 0.346 34 H C -1.700 173.527 175.328 -0.169 0.000 1.138 34 H CA -0.758 55.215 56.048 -0.125 0.000 1.273 34 H CB 1.936 31.660 29.762 -0.063 0.000 1.926 34 H HN 0.166 nan 8.280 nan 0.000 0.524 35 S N 3.130 118.382 115.700 -0.747 0.000 2.552 35 S HA 0.236 4.700 4.470 -0.010 0.000 0.314 35 S C -0.899 173.302 174.600 -0.666 0.000 1.099 35 S CA -0.647 57.216 58.200 -0.563 0.000 1.070 35 S CB 1.215 64.220 63.200 -0.325 0.000 0.998 35 S HN 0.597 nan 8.310 nan 0.000 0.474 36 E N 3.149 123.125 120.200 -0.373 0.000 2.115 36 E HA 0.249 4.592 4.350 -0.010 0.000 0.282 36 E C -0.884 175.656 176.600 -0.101 0.000 0.987 36 E CA -0.428 55.886 56.400 -0.144 0.000 0.797 36 E CB 0.402 30.131 29.700 0.049 0.000 1.086 36 E HN 0.346 nan 8.360 nan 0.000 0.397 37 K N 4.343 124.695 120.400 -0.080 0.000 2.258 37 K HA 0.342 4.656 4.320 -0.010 0.000 0.284 37 K C -0.421 176.161 176.600 -0.031 0.000 1.051 37 K CA -0.294 55.958 56.287 -0.058 0.000 0.923 37 K CB 0.851 33.321 32.500 -0.051 0.000 1.046 37 K HN 0.448 nan 8.250 nan 0.000 0.474 38 L N 3.159 124.366 121.223 -0.027 0.000 2.322 38 L HA 0.296 4.630 4.340 -0.010 0.000 0.281 38 L C -0.249 176.614 176.870 -0.012 0.000 1.014 38 L CA -1.071 53.760 54.840 -0.015 0.000 0.815 38 L CB 1.431 43.483 42.059 -0.011 0.000 1.247 38 L HN 0.543 nan 8.230 nan 0.000 0.421 39 D N 2.200 122.594 120.400 -0.008 0.000 2.329 39 D HA 0.088 4.722 4.640 -0.010 0.000 0.246 39 D C 0.088 176.385 176.300 -0.005 0.000 1.111 39 D CA -0.358 53.638 54.000 -0.007 0.000 0.941 39 D CB 1.046 41.842 40.800 -0.006 0.000 1.169 39 D HN 0.283 nan 8.370 nan 0.000 0.441 40 K N 0.221 120.618 120.400 -0.005 0.000 2.504 40 K HA 0.097 4.411 4.320 -0.010 0.000 0.278 40 K C 1.031 177.629 176.600 -0.005 0.000 1.025 40 K CA 0.984 57.269 56.287 -0.003 0.000 1.093 40 K CB -0.090 32.407 32.500 -0.004 0.000 0.873 40 K HN 0.627 nan 8.250 nan 0.000 0.483 41 G N 2.888 111.685 108.800 -0.004 0.000 2.241 41 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.244 41 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.244 41 G C -0.270 174.628 174.900 -0.004 0.000 0.998 41 G CA 0.236 45.332 45.100 -0.007 0.000 0.621 41 G HN 0.696 nan 8.290 nan 0.000 0.519 42 E N 0.179 120.378 120.200 -0.001 0.000 2.392 42 E HA 0.440 4.784 4.350 -0.010 0.000 0.264 42 E C -0.116 176.488 176.600 0.007 0.000 1.024 42 E CA -0.090 56.310 56.400 0.000 0.000 0.903 42 E CB 1.827 31.526 29.700 -0.001 0.000 0.963 42 E HN 0.153 nan 8.360 nan 0.000 0.432 43 V N 3.840 123.758 119.914 0.007 0.000 2.459 43 V HA 0.288 4.402 4.120 -0.010 0.000 0.295 43 V C -0.624 175.475 176.094 0.008 0.000 1.029 43 V CA -0.799 61.510 62.300 0.015 0.000 0.874 43 V CB 1.486 33.320 31.823 0.018 0.000 0.985 43 V HN 0.421 nan 8.190 nan 0.000 0.438 44 L N 6.352 127.583 121.223 0.013 0.000 2.341 44 L HA 0.709 5.043 4.340 -0.010 0.000 0.278 44 L C -0.828 176.049 176.870 0.011 0.000 1.005 44 L CA 0.006 54.848 54.840 0.004 0.000 0.818 44 L CB 1.568 43.627 42.059 0.001 0.000 1.259 44 L HN 0.563 nan 8.230 nan 0.000 0.418 45 I N 5.325 125.888 120.570 -0.011 0.000 2.382 45 I HA 0.725 4.889 4.170 -0.010 0.000 0.285 45 I C -0.268 175.834 176.117 -0.026 0.000 1.007 45 I CA -0.127 61.167 61.300 -0.010 0.000 1.142 45 I CB 1.616 39.549 38.000 -0.112 0.000 1.289 45 I HN 0.708 nan 8.210 nan 0.000 0.453 46 A N 5.918 128.752 122.820 0.023 0.000 2.356 46 A HA 0.736 5.050 4.320 -0.010 0.000 0.310 46 A C -0.684 176.881 177.584 -0.032 0.000 1.075 46 A CA -0.624 51.398 52.037 -0.026 0.000 0.746 46 A CB 1.144 20.105 19.000 -0.064 0.000 1.221 46 A HN 0.649 nan 8.150 nan 0.000 0.443 47 Q N 0.580 120.365 119.800 -0.025 0.000 2.221 47 Q HA 0.497 4.830 4.340 -0.010 0.000 0.242 47 Q C -1.176 174.737 176.000 -0.145 0.000 0.940 47 Q CA -0.399 55.404 55.803 -0.001 0.000 0.896 47 Q CB 1.161 29.950 28.738 0.085 0.000 1.226 47 Q HN 0.653 nan 8.270 nan 0.000 0.463 48 F N 1.025 121.033 119.950 0.098 0.000 2.471 48 F HA 0.187 4.709 4.527 -0.009 0.000 0.353 48 F C 1.037 176.883 175.800 0.076 0.000 1.113 48 F CA 0.194 58.242 58.000 0.080 0.000 1.262 48 F CB 0.767 39.801 39.000 0.056 0.000 1.146 48 F HN 0.490 nan 8.300 nan 0.000 0.578 49 T N -1.806 112.905 114.554 0.261 0.000 2.696 49 T HA 0.256 4.600 4.350 -0.010 0.000 0.291 49 T C 0.741 175.507 174.700 0.109 0.000 1.095 49 T CA -0.724 61.473 62.100 0.162 0.000 1.026 49 T CB 1.315 70.272 68.868 0.149 0.000 1.390 49 T HN 0.633 nan 8.240 nan 0.000 0.513 50 E N -0.344 119.886 120.200 0.051 0.000 2.171 50 E HA -0.259 4.085 4.350 -0.010 0.000 0.197 50 E C 1.273 177.718 176.600 -0.259 0.000 0.997 50 E CA 1.757 58.096 56.400 -0.101 0.000 0.810 50 E CB -0.185 29.428 29.700 -0.143 0.000 0.738 50 E HN 0.754 nan 8.360 nan 0.000 0.467 51 H N -1.607 117.461 119.070 -0.003 0.000 2.582 51 H HA 0.207 4.757 4.556 -0.011 0.000 0.269 51 H C -0.257 175.065 175.328 -0.010 0.000 0.962 51 H CA 0.897 56.895 56.048 -0.084 0.000 1.230 51 H CB 1.013 30.648 29.762 -0.212 0.000 1.445 51 H HN -0.104 nan 8.280 nan 0.000 0.528 52 T N -0.049 114.639 114.554 0.223 0.000 2.833 52 T HA 0.197 4.540 4.350 -0.010 0.000 0.297 52 T C 0.461 175.380 174.700 0.364 0.000 1.015 52 T CA -0.444 61.868 62.100 0.352 0.000 0.963 52 T CB 1.301 70.390 68.868 0.368 0.000 0.955 52 T HN 0.276 nan 8.240 nan 0.000 0.449 53 S N 1.052 116.943 115.700 0.318 0.000 2.559 53 S HA 0.657 5.121 4.470 -0.010 0.000 0.226 53 S C 0.482 175.248 174.600 0.278 0.000 1.000 53 S CA -0.348 58.005 58.200 0.256 0.000 0.948 53 S CB 0.454 63.712 63.200 0.095 0.000 0.870 53 S HN 0.877 nan 8.310 nan 0.000 0.497 54 A N 0.742 123.810 122.820 0.413 0.000 2.566 54 A HA 0.758 5.072 4.320 -0.010 0.000 0.297 54 A C -1.502 176.262 177.584 0.301 0.000 1.059 54 A CA -0.725 51.548 52.037 0.394 0.000 0.691 54 A CB 0.942 20.069 19.000 0.210 0.000 1.282 54 A HN 0.357 nan 8.150 nan 0.000 0.401 55 I N 1.358 122.070 120.570 0.237 0.000 2.498 55 I HA 0.482 4.646 4.170 -0.010 0.000 0.290 55 I C -0.210 175.918 176.117 0.018 0.000 1.032 55 I CA -0.442 60.888 61.300 0.049 0.000 1.073 55 I CB 2.315 40.270 38.000 -0.076 0.000 1.251 55 I HN 0.677 nan 8.210 nan 0.000 0.426 56 K N 5.891 126.251 120.400 -0.066 0.000 2.292 56 K HA 0.718 5.031 4.320 -0.010 0.000 0.257 56 K C -1.706 174.823 176.600 -0.118 0.000 0.940 56 K CA -0.531 55.705 56.287 -0.085 0.000 0.811 56 K CB 2.014 34.431 32.500 -0.140 0.000 1.120 56 K HN 0.415 nan 8.250 nan 0.000 0.428 57 V N 5.109 124.978 119.914 -0.075 0.000 2.384 57 V HA 0.474 4.588 4.120 -0.010 0.000 0.287 57 V C -0.429 175.628 176.094 -0.062 0.000 1.020 57 V CA -0.808 61.449 62.300 -0.071 0.000 0.850 57 V CB 1.333 33.129 31.823 -0.045 0.000 0.987 57 V HN 0.766 nan 8.190 nan 0.000 0.436 58 R N 3.262 123.718 120.500 -0.073 0.000 2.494 58 R HA 0.791 5.125 4.340 -0.010 0.000 0.305 58 R C 0.211 176.487 176.300 -0.040 0.000 0.959 58 R CA -0.278 55.789 56.100 -0.055 0.000 0.864 58 R CB 2.037 32.297 30.300 -0.068 0.000 1.159 58 R HN 1.095 nan 8.270 nan 0.000 0.446 59 G N 1.845 110.631 108.800 -0.023 0.000 2.555 59 G HA2 -0.182 3.772 3.960 -0.010 0.000 0.686 59 G HA3 -0.182 3.772 3.960 -0.010 0.000 0.686 59 G C -1.253 173.644 174.900 -0.005 0.000 1.275 59 G CA -1.006 44.085 45.100 -0.014 0.000 0.871 59 G HN 0.503 nan 8.290 nan 0.000 0.603 60 K N 0.343 120.746 120.400 0.004 0.000 2.349 60 K HA 0.594 4.907 4.320 -0.010 0.000 0.289 60 K C 0.273 176.890 176.600 0.028 0.000 1.064 60 K CA 0.469 56.766 56.287 0.017 0.000 0.947 60 K CB 0.146 32.657 32.500 0.019 0.000 1.007 60 K HN 1.520 nan 8.250 nan 0.000 0.478 61 A N 4.359 127.203 122.820 0.040 0.000 2.594 61 A HA 0.340 4.653 4.320 -0.010 0.000 0.295 61 A C -2.187 175.461 177.584 0.107 0.000 1.071 61 A CA -0.732 51.344 52.037 0.065 0.000 0.685 61 A CB 0.878 19.898 19.000 0.033 0.000 1.285 61 A HN 0.725 nan 8.150 nan 0.000 0.405 62 Y N 1.251 121.550 120.300 -0.001 0.000 2.331 62 Y HA 0.738 5.279 4.550 -0.015 0.000 0.338 62 Y C -0.759 175.144 175.900 0.006 0.000 0.992 62 Y CA -0.499 57.603 58.100 0.003 0.000 1.121 62 Y CB 0.998 39.461 38.460 0.005 0.000 1.184 62 Y HN 0.541 nan 8.280 nan 0.000 0.469 63 I N 6.118 126.531 120.570 -0.261 0.000 2.499 63 I HA 0.330 4.494 4.170 -0.010 0.000 0.288 63 I C -1.141 174.854 176.117 -0.204 0.000 1.048 63 I CA -0.731 60.488 61.300 -0.136 0.000 1.062 63 I CB 2.140 40.083 38.000 -0.095 0.000 1.238 63 I HN 0.527 nan 8.210 nan 0.000 0.426 64 Q N 4.367 124.120 119.800 -0.079 0.000 2.337 64 Q HA 0.659 4.993 4.340 -0.010 0.000 0.266 64 Q C -0.477 175.472 176.000 -0.086 0.000 1.023 64 Q CA -0.753 55.008 55.803 -0.069 0.000 0.829 64 Q CB 2.798 31.547 28.738 0.019 0.000 1.306 64 Q HN 0.767 nan 8.270 nan 0.000 0.449 65 T N -2.401 112.078 114.554 -0.125 0.000 2.804 65 T HA 0.364 4.708 4.350 -0.010 0.000 0.290 65 T C 0.579 175.127 174.700 -0.254 0.000 1.099 65 T CA -0.895 61.077 62.100 -0.213 0.000 1.011 65 T CB 1.402 70.164 68.868 -0.177 0.000 1.291 65 T HN 0.645 nan 8.240 nan 0.000 0.523 66 R N -0.561 119.708 120.500 -0.385 0.000 2.211 66 R HA -0.128 4.206 4.340 -0.010 0.000 0.240 66 R C 1.375 177.531 176.300 -0.241 0.000 1.144 66 R CA 1.562 57.452 56.100 -0.350 0.000 0.992 66 R CB -0.354 29.694 30.300 -0.421 0.000 0.869 66 R HN 0.651 nan 8.270 nan 0.000 0.462 67 H N -1.598 117.436 119.070 -0.059 0.000 2.539 67 H HA 0.316 4.865 4.556 -0.011 0.000 0.269 67 H C 1.034 176.336 175.328 -0.044 0.000 0.980 67 H CA 0.831 56.853 56.048 -0.043 0.000 1.152 67 H CB 0.851 30.592 29.762 -0.036 0.000 1.407 67 H HN 0.441 nan 8.280 nan 0.000 0.564 68 G N 0.193 109.005 108.800 0.019 0.000 2.298 68 G HA2 -0.037 3.917 3.960 -0.010 0.000 0.309 68 G HA3 -0.037 3.917 3.960 -0.010 0.000 0.309 68 G C -0.834 174.033 174.900 -0.055 0.000 1.279 68 G CA -0.426 44.670 45.100 -0.007 0.000 1.042 68 G HN 0.330 nan 8.290 nan 0.000 0.480 69 V N -1.391 118.472 119.914 -0.086 0.000 2.716 69 V HA 0.923 5.037 4.120 -0.010 0.000 0.304 69 V C 0.269 176.249 176.094 -0.190 0.000 1.053 69 V CA -0.569 61.606 62.300 -0.207 0.000 0.984 69 V CB 1.449 33.099 31.823 -0.287 0.000 1.021 69 V HN 1.586 nan 8.190 nan 0.000 0.467 70 I N 1.196 121.611 120.570 -0.258 0.000 2.918 70 I HA 0.600 4.764 4.170 -0.010 0.000 0.301 70 I C -0.961 175.032 176.117 -0.206 0.000 1.312 70 I CA -0.271 60.926 61.300 -0.171 0.000 1.007 70 I CB 2.523 40.471 38.000 -0.087 0.000 1.281 70 I HN 0.900 nan 8.210 nan 0.000 0.440 71 E N 3.715 123.847 120.200 -0.114 0.000 2.224 71 E HA 0.433 4.777 4.350 -0.010 0.000 0.265 71 E C -1.167 175.417 176.600 -0.026 0.000 0.878 71 E CA -0.754 55.608 56.400 -0.064 0.000 0.759 71 E CB 1.900 31.595 29.700 -0.008 0.000 1.164 71 E HN 0.595 nan 8.360 nan 0.000 0.414 72 S N 2.475 118.167 115.700 -0.014 0.000 2.610 72 S HA 0.396 4.859 4.470 -0.010 0.000 0.273 72 S C -0.091 174.512 174.600 0.005 0.000 1.274 72 S CA -0.796 57.400 58.200 -0.007 0.000 1.023 72 S CB 1.376 64.569 63.200 -0.011 0.000 0.962 72 S HN 0.440 nan 8.310 nan 0.000 0.523 73 E N 0.243 120.445 120.200 0.004 0.000 2.266 73 E HA 0.557 4.901 4.350 -0.010 0.000 0.268 73 E C 0.328 176.930 176.600 0.003 0.000 0.879 73 E CA -1.045 55.359 56.400 0.008 0.000 0.762 73 E CB 1.852 31.558 29.700 0.009 0.000 1.199 73 E HN 0.793 nan 8.360 nan 0.000 0.422 74 G N 0.000 108.802 108.800 0.004 0.000 5.446 74 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 74 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 74 G CA 0.000 45.100 45.100 0.001 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925