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_N 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 0.000 174.723 174.700 0.039 0.000 0.000 5 T CA 0.000 62.117 62.100 0.029 0.000 0.000 5 T CB 0.000 68.877 68.868 0.015 0.000 0.000 6 N N 1.399 120.127 118.700 0.047 0.000 2.376 6 N HA 0.344 5.088 4.740 0.006 0.000 0.249 6 N C -0.208 175.356 175.510 0.089 0.000 1.140 6 N CA -0.258 52.829 53.050 0.063 0.000 0.870 6 N CB 0.363 38.879 38.487 0.049 0.000 1.124 6 N HN 0.334 nan 8.380 nan 0.000 0.505 7 S N -0.306 115.458 115.700 0.107 0.000 2.624 7 S HA 0.065 4.539 4.470 0.006 0.000 0.263 7 S C -0.001 174.713 174.600 0.189 0.000 1.287 7 S CA -0.527 57.756 58.200 0.139 0.000 0.990 7 S CB 1.006 64.303 63.200 0.162 0.000 0.950 7 S HN 0.240 nan 8.310 nan 0.000 0.561 8 D N 0.380 120.898 120.400 0.197 0.000 2.361 8 D HA 0.416 5.060 4.640 0.006 0.000 0.239 8 D C -0.515 175.905 176.300 0.201 0.000 1.200 8 D CA 0.056 54.149 54.000 0.155 0.000 0.915 8 D CB 0.385 41.232 40.800 0.079 0.000 1.170 8 D HN 0.375 nan 8.370 nan 0.000 0.444 9 F N -0.755 119.185 119.950 -0.017 0.000 2.613 9 F HA 0.581 5.112 4.527 0.007 0.000 0.314 9 F C -0.882 174.840 175.800 -0.131 0.000 1.075 9 F CA -1.266 56.661 58.000 -0.122 0.000 0.945 9 F CB 0.791 39.737 39.000 -0.089 0.000 1.310 9 F HN 0.081 nan 8.300 nan 0.000 0.467 10 V N 0.257 120.145 119.914 -0.042 0.000 2.667 10 V HA 0.858 4.981 4.120 0.006 0.000 0.308 10 V C -1.085 175.061 176.094 0.087 0.000 1.048 10 V CA -1.013 61.237 62.300 -0.083 0.000 0.928 10 V CB 1.309 33.048 31.823 -0.141 0.000 1.004 10 V HN 0.843 nan 8.190 nan 0.000 0.444 11 V N 5.290 125.232 119.914 0.048 0.000 2.398 11 V HA 0.568 4.692 4.120 0.006 0.000 0.286 11 V C -0.216 175.877 176.094 -0.002 0.000 1.026 11 V CA -0.207 62.136 62.300 0.072 0.000 0.868 11 V CB 1.178 33.062 31.823 0.102 0.000 0.982 11 V HN 0.814 nan 8.190 nan 0.000 0.443 12 I N 4.831 125.409 120.570 0.013 0.000 2.447 12 I HA 0.475 4.648 4.170 0.006 0.000 0.287 12 I C -0.232 175.913 176.117 0.046 0.000 1.023 12 I CA -0.384 60.919 61.300 0.006 0.000 1.083 12 I CB 1.819 39.812 38.000 -0.012 0.000 1.245 12 I HN 0.476 nan 8.210 nan 0.000 0.434 13 K N 5.628 126.082 120.400 0.090 0.000 2.339 13 K HA 0.740 5.064 4.320 0.006 0.000 0.264 13 K C -0.422 176.229 176.600 0.086 0.000 0.986 13 K CA -0.575 55.775 56.287 0.105 0.000 0.866 13 K CB 1.398 34.002 32.500 0.173 0.000 1.103 13 K HN 0.739 nan 8.250 nan 0.000 0.441 14 A N 4.997 127.847 122.820 0.050 0.000 2.520 14 A HA 0.152 4.475 4.320 0.006 0.000 0.245 14 A C 0.560 178.167 177.584 0.038 0.000 1.072 14 A CA -0.036 52.023 52.037 0.037 0.000 0.761 14 A CB -0.033 18.978 19.000 0.020 0.000 1.004 14 A HN 0.932 nan 8.150 nan 0.000 0.499 15 L N 1.472 122.718 121.223 0.038 0.000 2.640 15 L HA 0.239 4.582 4.340 0.006 0.000 0.230 15 L C 0.773 177.654 176.870 0.018 0.000 1.123 15 L CA 0.237 55.094 54.840 0.030 0.000 0.900 15 L CB -0.449 41.634 42.059 0.040 0.000 1.146 15 L HN 0.973 nan 8.230 nan 0.000 0.484 16 E N -2.245 117.965 120.200 0.016 0.000 2.447 16 E HA 0.271 4.625 4.350 0.006 0.000 0.279 16 E C -1.541 175.064 176.600 0.008 0.000 1.053 16 E CA -0.977 55.429 56.400 0.011 0.000 0.840 16 E CB 1.025 30.731 29.700 0.011 0.000 1.409 16 E HN -0.233 nan 8.360 nan 0.000 0.461 17 D N -0.255 120.149 120.400 0.006 0.000 2.362 17 D HA 0.343 4.987 4.640 0.006 0.000 0.242 17 D C 0.922 177.224 176.300 0.003 0.000 1.132 17 D CA 1.566 55.569 54.000 0.004 0.000 0.907 17 D CB 1.110 41.912 40.800 0.003 0.000 1.195 17 D HN 0.851 nan 8.370 nan 0.000 0.429 18 G N 0.417 109.217 108.800 0.000 0.000 2.143 18 G HA2 -0.256 3.708 3.960 0.006 0.000 0.248 18 G HA3 -0.256 3.708 3.960 0.006 0.000 0.248 18 G C 0.350 175.247 174.900 -0.005 0.000 0.991 18 G CA 0.092 45.191 45.100 -0.002 0.000 0.689 18 G HN 0.475 nan 8.290 nan 0.000 0.522 19 V N 1.111 121.023 119.914 -0.005 0.000 2.599 19 V HA 0.109 4.233 4.120 0.006 0.000 0.300 19 V C 0.820 176.898 176.094 -0.026 0.000 1.034 19 V CA 0.185 62.480 62.300 -0.010 0.000 1.115 19 V CB 0.947 32.769 31.823 -0.002 0.000 0.934 19 V HN 0.444 nan 8.190 nan 0.000 0.485 20 N N 3.684 122.361 118.700 -0.038 0.000 2.424 20 N HA 0.384 5.128 4.740 0.006 0.000 0.271 20 N C -1.032 174.420 175.510 -0.097 0.000 0.985 20 N CA -0.387 52.619 53.050 -0.073 0.000 0.921 20 N CB 2.083 40.530 38.487 -0.067 0.000 1.149 20 N HN 0.391 nan 8.380 nan 0.000 0.492 21 V N 5.002 124.845 119.914 -0.118 0.000 2.328 21 V HA 0.431 4.555 4.120 0.006 0.000 0.278 21 V C 0.259 176.227 176.094 -0.210 0.000 1.021 21 V CA -0.512 61.713 62.300 -0.126 0.000 0.838 21 V CB 0.901 32.676 31.823 -0.079 0.000 0.999 21 V HN 0.499 nan 8.190 nan 0.000 0.447 22 I N 4.090 124.499 120.570 -0.267 0.000 2.378 22 I HA 0.549 4.723 4.170 0.006 0.000 0.291 22 I C 0.869 176.770 176.117 -0.360 0.000 0.992 22 I CA -0.335 60.687 61.300 -0.464 0.000 1.154 22 I CB 1.783 39.374 38.000 -0.681 0.000 1.315 22 I HN 0.673 nan 8.210 nan 0.000 0.448 23 G N 6.909 115.455 108.800 -0.424 0.000 2.320 23 G HA2 0.540 4.504 3.960 0.006 0.000 0.300 23 G HA3 0.540 4.504 3.960 0.006 0.000 0.300 23 G C -0.700 173.990 174.900 -0.350 0.000 1.126 23 G CA -0.374 44.527 45.100 -0.333 0.000 0.896 23 G HN 0.233 nan 8.290 nan 0.000 0.436 24 L N 2.253 123.473 121.223 -0.006 0.000 2.312 24 L HA 0.373 4.717 4.340 0.006 0.000 0.281 24 L C 1.360 178.420 176.870 0.315 0.000 1.070 24 L CA -0.685 54.237 54.840 0.137 0.000 0.805 24 L CB 1.227 43.362 42.059 0.128 0.000 1.174 24 L HN 0.667 nan 8.230 nan 0.000 0.434 25 T N 0.842 115.609 114.554 0.356 0.000 2.928 25 T HA 0.185 4.539 4.350 0.006 0.000 0.305 25 T C 0.485 175.289 174.700 0.173 0.000 1.035 25 T CA -0.600 61.681 62.100 0.302 0.000 1.145 25 T CB 0.346 69.348 68.868 0.223 0.000 0.963 25 T HN 0.545 nan 8.240 nan 0.000 0.545 26 R N 1.567 122.138 120.500 0.120 0.000 2.643 26 R HA 0.480 4.824 4.340 0.006 0.000 0.270 26 R C 0.905 177.229 176.300 0.040 0.000 1.061 26 R CA 1.110 57.245 56.100 0.059 0.000 1.107 26 R CB -0.400 29.907 30.300 0.010 0.000 0.999 26 R HN 1.193 nan 8.270 nan 0.000 0.460 27 G N 1.093 109.909 108.800 0.027 0.000 2.352 27 G HA2 -0.083 3.881 3.960 0.006 0.000 0.324 27 G HA3 -0.083 3.881 3.960 0.006 0.000 0.324 27 G C 0.164 175.079 174.900 0.024 0.000 1.249 27 G CA -0.088 45.022 45.100 0.017 0.000 1.053 27 G HN 0.727 nan 8.290 nan 0.000 0.492 28 A N -0.792 122.041 122.820 0.022 0.000 1.969 28 A HA 0.288 4.611 4.320 0.006 0.000 0.218 28 A C 1.077 178.680 177.584 0.031 0.000 1.169 28 A CA 2.568 54.618 52.037 0.022 0.000 0.635 28 A CB -0.341 18.669 19.000 0.017 0.000 0.810 28 A HN 0.764 nan 8.150 nan 0.000 0.445 29 D N -0.875 119.550 120.400 0.042 0.000 2.175 29 D HA 0.492 5.136 4.640 0.006 0.000 0.248 29 D C -0.981 175.363 176.300 0.074 0.000 1.047 29 D CA 0.224 54.256 54.000 0.054 0.000 0.883 29 D CB 1.203 42.037 40.800 0.058 0.000 1.180 29 D HN -0.034 nan 8.370 nan 0.000 0.438 30 T N 3.923 118.524 114.554 0.078 0.000 3.060 30 T HA 0.421 4.775 4.350 0.006 0.000 0.367 30 T C -0.144 174.631 174.700 0.125 0.000 1.229 30 T CA -0.778 61.383 62.100 0.103 0.000 1.104 30 T CB 0.327 69.246 68.868 0.085 0.000 1.083 30 T HN 0.365 nan 8.240 nan 0.000 0.524 31 R N 0.819 121.419 120.500 0.167 0.000 2.888 31 R HA 0.708 5.052 4.340 0.006 0.000 0.264 31 R C -1.131 175.368 176.300 0.330 0.000 1.045 31 R CA -1.020 55.198 56.100 0.196 0.000 0.962 31 R CB 0.805 31.187 30.300 0.136 0.000 1.210 31 R HN 0.089 nan 8.270 nan 0.000 0.479 32 F N 2.131 122.102 119.950 0.036 0.000 2.529 32 F HA 0.099 4.631 4.527 0.007 0.000 0.365 32 F C 1.458 177.292 175.800 0.058 0.000 1.102 32 F CA -0.007 57.989 58.000 -0.007 0.000 1.271 32 F CB 0.549 39.532 39.000 -0.028 0.000 1.120 32 F HN 0.805 nan 8.300 nan 0.000 0.579 33 H N -0.683 118.501 119.070 0.190 0.000 2.927 33 H HA 0.248 4.808 4.556 0.006 0.000 0.255 33 H C -0.359 175.074 175.328 0.175 0.000 0.974 33 H CA 0.167 56.311 56.048 0.160 0.000 1.199 33 H CB 0.281 30.119 29.762 0.126 0.000 1.447 33 H HN 0.541 nan 8.280 nan 0.000 0.467 34 H N -0.076 118.743 119.070 -0.417 0.000 3.038 34 H HA 0.533 5.093 4.556 0.006 0.000 0.362 34 H C -1.594 173.548 175.328 -0.309 0.000 1.167 34 H CA -0.746 55.176 56.048 -0.210 0.000 1.197 34 H CB 2.221 31.930 29.762 -0.089 0.000 1.840 34 H HN 0.194 nan 8.280 nan 0.000 0.540 35 S N 3.461 118.666 115.700 -0.826 0.000 2.596 35 S HA 0.324 4.797 4.470 0.006 0.000 0.318 35 S C -0.951 173.184 174.600 -0.775 0.000 1.097 35 S CA -0.717 57.084 58.200 -0.665 0.000 1.080 35 S CB 0.763 63.736 63.200 -0.378 0.000 0.991 35 S HN 0.658 nan 8.310 nan 0.000 0.471 36 E N 3.564 123.496 120.200 -0.446 0.000 2.146 36 E HA 0.396 4.750 4.350 0.006 0.000 0.282 36 E C -1.045 175.492 176.600 -0.105 0.000 0.989 36 E CA -0.405 55.895 56.400 -0.167 0.000 0.799 36 E CB 0.663 30.409 29.700 0.077 0.000 1.088 36 E HN 0.442 nan 8.360 nan 0.000 0.397 37 K N 3.685 124.045 120.400 -0.068 0.000 2.227 37 K HA 0.406 4.730 4.320 0.006 0.000 0.280 37 K C -0.741 175.850 176.600 -0.015 0.000 1.041 37 K CA -0.170 56.093 56.287 -0.041 0.000 0.905 37 K CB 0.791 33.272 32.500 -0.031 0.000 1.068 37 K HN 0.473 nan 8.250 nan 0.000 0.470 38 L N 3.005 124.220 121.223 -0.013 0.000 2.322 38 L HA 0.400 4.744 4.340 0.006 0.000 0.281 38 L C -0.244 176.626 176.870 0.000 0.000 1.014 38 L CA -1.019 53.819 54.840 -0.002 0.000 0.815 38 L CB 1.601 43.659 42.059 -0.001 0.000 1.247 38 L HN 0.570 nan 8.230 nan 0.000 0.421 39 D N 1.784 122.186 120.400 0.003 0.000 2.387 39 D HA 0.137 4.781 4.640 0.006 0.000 0.251 39 D C -0.047 176.257 176.300 0.007 0.000 1.141 39 D CA -0.522 53.480 54.000 0.004 0.000 0.987 39 D CB 1.184 41.986 40.800 0.004 0.000 1.116 39 D HN 0.290 nan 8.370 nan 0.000 0.491 40 K N -0.107 120.297 120.400 0.006 0.000 2.491 40 K HA 0.136 4.460 4.320 0.006 0.000 0.279 40 K C 0.942 177.546 176.600 0.008 0.000 1.026 40 K CA 0.949 57.241 56.287 0.008 0.000 1.070 40 K CB -0.061 32.442 32.500 0.005 0.000 0.887 40 K HN 0.624 nan 8.250 nan 0.000 0.481 41 G N 2.928 111.735 108.800 0.012 0.000 2.241 41 G HA2 -0.269 3.695 3.960 0.006 0.000 0.244 41 G HA3 -0.269 3.695 3.960 0.006 0.000 0.244 41 G C -0.221 174.688 174.900 0.015 0.000 0.998 41 G CA 0.176 45.283 45.100 0.011 0.000 0.621 41 G HN 0.685 nan 8.290 nan 0.000 0.519 42 E N 0.032 120.240 120.200 0.014 0.000 2.390 42 E HA 0.468 4.822 4.350 0.006 0.000 0.261 42 E C -0.241 176.372 176.600 0.021 0.000 1.076 42 E CA -0.100 56.308 56.400 0.014 0.000 0.905 42 E CB 1.908 31.613 29.700 0.010 0.000 0.984 42 E HN 0.148 nan 8.360 nan 0.000 0.427 43 V N 3.356 123.282 119.914 0.020 0.000 2.540 43 V HA 0.284 4.408 4.120 0.006 0.000 0.302 43 V C -0.769 175.333 176.094 0.014 0.000 1.035 43 V CA -0.804 61.512 62.300 0.027 0.000 0.873 43 V CB 1.571 33.415 31.823 0.034 0.000 0.992 43 V HN 0.412 nan 8.190 nan 0.000 0.428 44 L N 6.508 127.739 121.223 0.013 0.000 2.341 44 L HA 0.710 5.054 4.340 0.006 0.000 0.278 44 L C -0.793 176.080 176.870 0.004 0.000 1.005 44 L CA 0.041 54.882 54.840 0.001 0.000 0.818 44 L CB 1.536 43.594 42.059 -0.002 0.000 1.259 44 L HN 0.570 nan 8.230 nan 0.000 0.418 45 I N 5.257 125.820 120.570 -0.012 0.000 2.382 45 I HA 0.716 4.890 4.170 0.006 0.000 0.286 45 I C -0.358 175.741 176.117 -0.030 0.000 1.002 45 I CA -0.331 60.968 61.300 -0.002 0.000 1.135 45 I CB 1.673 39.630 38.000 -0.072 0.000 1.288 45 I HN 0.742 nan 8.210 nan 0.000 0.448 46 A N 6.161 128.983 122.820 0.003 0.000 2.374 46 A HA 0.685 5.009 4.320 0.006 0.000 0.305 46 A C -0.700 176.843 177.584 -0.069 0.000 1.053 46 A CA -0.606 51.401 52.037 -0.051 0.000 0.726 46 A CB 1.188 20.136 19.000 -0.086 0.000 1.229 46 A HN 0.680 nan 8.150 nan 0.000 0.431 47 Q N 0.622 120.388 119.800 -0.057 0.000 2.256 47 Q HA 0.503 4.847 4.340 0.006 0.000 0.232 47 Q C -1.122 174.762 176.000 -0.195 0.000 0.965 47 Q CA -0.368 55.408 55.803 -0.045 0.000 0.908 47 Q CB 1.043 29.812 28.738 0.051 0.000 1.209 47 Q HN 0.654 nan 8.270 nan 0.000 0.489 48 F N 0.842 120.841 119.950 0.081 0.000 2.418 48 F HA 0.234 4.764 4.527 0.005 0.000 0.341 48 F C 1.014 176.846 175.800 0.054 0.000 1.120 48 F CA 0.098 58.135 58.000 0.062 0.000 1.232 48 F CB 0.879 39.904 39.000 0.041 0.000 1.175 48 F HN 0.508 nan 8.300 nan 0.000 0.569 49 T N -2.216 112.483 114.554 0.242 0.000 2.681 49 T HA 0.251 4.604 4.350 0.006 0.000 0.296 49 T C 0.735 175.470 174.700 0.059 0.000 1.157 49 T CA -0.726 61.451 62.100 0.127 0.000 1.025 49 T CB 1.322 70.257 68.868 0.112 0.000 1.441 49 T HN 0.641 nan 8.240 nan 0.000 0.504 50 E N -0.141 120.044 120.200 -0.025 0.000 2.147 50 E HA -0.292 4.061 4.350 0.006 0.000 0.199 50 E C 1.315 177.720 176.600 -0.324 0.000 1.005 50 E CA 1.993 58.276 56.400 -0.196 0.000 0.810 50 E CB -0.221 29.291 29.700 -0.314 0.000 0.736 50 E HN 0.763 nan 8.360 nan 0.000 0.460 51 H N -1.664 117.373 119.070 -0.055 0.000 2.595 51 H HA 0.200 4.760 4.556 0.006 0.000 0.265 51 H C -0.256 174.993 175.328 -0.131 0.000 0.953 51 H CA 0.861 56.806 56.048 -0.170 0.000 1.197 51 H CB 0.971 30.532 29.762 -0.335 0.000 1.438 51 H HN -0.098 nan 8.280 nan 0.000 0.531 52 T N -0.102 114.538 114.554 0.143 0.000 2.864 52 T HA 0.216 4.570 4.350 0.006 0.000 0.299 52 T C 0.436 175.342 174.700 0.344 0.000 1.011 52 T CA -0.471 61.824 62.100 0.325 0.000 0.975 52 T CB 1.375 70.474 68.868 0.385 0.000 0.962 52 T HN 0.277 nan 8.240 nan 0.000 0.448 53 S N 0.903 116.775 115.700 0.286 0.000 2.603 53 S HA 0.644 5.117 4.470 0.006 0.000 0.232 53 S C 0.440 175.130 174.600 0.150 0.000 1.016 53 S CA -0.376 57.931 58.200 0.178 0.000 0.976 53 S CB 0.529 63.751 63.200 0.037 0.000 0.921 53 S HN 0.861 nan 8.310 nan 0.000 0.516 54 A N 1.036 124.044 122.820 0.313 0.000 2.488 54 A HA 0.775 5.099 4.320 0.006 0.000 0.298 54 A C -1.256 176.493 177.584 0.275 0.000 1.044 54 A CA -0.685 51.527 52.037 0.292 0.000 0.693 54 A CB 1.055 20.136 19.000 0.135 0.000 1.272 54 A HN 0.393 nan 8.150 nan 0.000 0.402 55 I N 1.720 122.442 120.570 0.253 0.000 2.436 55 I HA 0.430 4.604 4.170 0.006 0.000 0.289 55 I C -0.057 176.079 176.117 0.032 0.000 1.010 55 I CA -0.473 60.870 61.300 0.072 0.000 1.098 55 I CB 2.101 40.086 38.000 -0.027 0.000 1.266 55 I HN 0.671 nan 8.210 nan 0.000 0.434 56 K N 5.759 126.137 120.400 -0.037 0.000 2.221 56 K HA 0.707 5.031 4.320 0.006 0.000 0.258 56 K C -1.500 175.063 176.600 -0.062 0.000 0.944 56 K CA -0.556 55.711 56.287 -0.034 0.000 0.823 56 K CB 1.981 34.462 32.500 -0.031 0.000 1.113 56 K HN 0.394 nan 8.250 nan 0.000 0.431 57 V N 4.890 124.783 119.914 -0.034 0.000 2.409 57 V HA 0.454 4.578 4.120 0.006 0.000 0.291 57 V C -0.274 175.808 176.094 -0.020 0.000 1.020 57 V CA -0.853 61.425 62.300 -0.037 0.000 0.848 57 V CB 1.382 33.188 31.823 -0.028 0.000 0.990 57 V HN 0.760 nan 8.190 nan 0.000 0.430 58 R N 2.887 123.373 120.500 -0.024 0.000 2.514 58 R HA 0.748 5.092 4.340 0.006 0.000 0.301 58 R C 0.388 176.687 176.300 -0.003 0.000 0.962 58 R CA 0.086 56.183 56.100 -0.005 0.000 0.882 58 R CB 1.934 32.236 30.300 0.003 0.000 1.143 58 R HN 1.123 nan 8.270 nan 0.000 0.452 59 G N 1.967 110.770 108.800 0.006 0.000 2.712 59 G HA2 -0.226 3.738 3.960 0.006 0.000 0.683 59 G HA3 -0.226 3.738 3.960 0.006 0.000 0.683 59 G C -0.991 173.917 174.900 0.013 0.000 1.320 59 G CA -0.860 44.245 45.100 0.008 0.000 0.847 59 G HN 0.530 nan 8.290 nan 0.000 0.553 60 K N 0.367 120.777 120.400 0.017 0.000 2.378 60 K HA 0.566 4.890 4.320 0.006 0.000 0.288 60 K C 0.335 176.956 176.600 0.036 0.000 1.057 60 K CA 0.524 56.828 56.287 0.027 0.000 0.971 60 K CB 0.060 32.575 32.500 0.025 0.000 0.975 60 K HN 1.537 nan 8.250 nan 0.000 0.475 61 A N 4.281 127.130 122.820 0.049 0.000 2.594 61 A HA 0.303 4.627 4.320 0.006 0.000 0.295 61 A C -2.141 175.511 177.584 0.112 0.000 1.071 61 A CA -0.755 51.322 52.037 0.068 0.000 0.685 61 A CB 0.824 19.844 19.000 0.033 0.000 1.285 61 A HN 0.712 nan 8.150 nan 0.000 0.405 62 Y N 1.681 121.982 120.300 0.002 0.000 2.328 62 Y HA 0.744 5.297 4.550 0.004 0.000 0.337 62 Y C -0.772 175.131 175.900 0.005 0.000 1.008 62 Y CA -0.707 57.395 58.100 0.004 0.000 1.129 62 Y CB 0.841 39.304 38.460 0.005 0.000 1.185 62 Y HN 0.535 nan 8.280 nan 0.000 0.476 63 I N 6.320 126.567 120.570 -0.538 0.000 2.498 63 I HA 0.343 4.517 4.170 0.006 0.000 0.290 63 I C -1.050 174.762 176.117 -0.509 0.000 1.032 63 I CA -0.752 60.321 61.300 -0.378 0.000 1.073 63 I CB 2.045 39.935 38.000 -0.184 0.000 1.251 63 I HN 0.536 nan 8.210 nan 0.000 0.426 64 Q N 4.551 124.150 119.800 -0.334 0.000 2.333 64 Q HA 0.621 4.965 4.340 0.006 0.000 0.267 64 Q C -0.537 175.351 176.000 -0.186 0.000 1.012 64 Q CA -0.726 54.929 55.803 -0.247 0.000 0.824 64 Q CB 2.848 31.498 28.738 -0.146 0.000 1.290 64 Q HN 0.783 nan 8.270 nan 0.000 0.449 65 T N -2.224 112.218 114.554 -0.187 0.000 2.804 65 T HA 0.369 4.723 4.350 0.006 0.000 0.290 65 T C 0.603 175.144 174.700 -0.266 0.000 1.099 65 T CA -0.857 61.098 62.100 -0.241 0.000 1.011 65 T CB 1.485 70.242 68.868 -0.185 0.000 1.291 65 T HN 0.636 nan 8.240 nan 0.000 0.523 66 R N -0.582 119.686 120.500 -0.387 0.000 2.159 66 R HA -0.121 4.223 4.340 0.006 0.000 0.237 66 R C 1.408 177.554 176.300 -0.256 0.000 1.131 66 R CA 1.562 57.438 56.100 -0.372 0.000 0.982 66 R CB -0.375 29.626 30.300 -0.498 0.000 0.868 66 R HN 0.657 nan 8.270 nan 0.000 0.453 67 H N -1.326 117.706 119.070 -0.064 0.000 2.539 67 H HA 0.315 4.873 4.556 0.004 0.000 0.269 67 H C 0.919 176.221 175.328 -0.043 0.000 0.980 67 H CA 0.814 56.835 56.048 -0.045 0.000 1.152 67 H CB 0.689 30.430 29.762 -0.035 0.000 1.407 67 H HN 0.463 nan 8.280 nan 0.000 0.564 68 G N -0.059 108.751 108.800 0.016 0.000 2.316 68 G HA2 0.020 3.984 3.960 0.006 0.000 0.349 68 G HA3 0.020 3.984 3.960 0.006 0.000 0.349 68 G C -0.899 173.969 174.900 -0.054 0.000 1.274 68 G CA -0.428 44.669 45.100 -0.004 0.000 1.018 68 G HN 0.397 nan 8.290 nan 0.000 0.486 69 V N -1.518 118.364 119.914 -0.054 0.000 2.881 69 V HA 0.969 5.093 4.120 0.006 0.000 0.316 69 V C 0.164 176.198 176.094 -0.100 0.000 1.070 69 V CA -0.637 61.578 62.300 -0.141 0.000 0.976 69 V CB 1.654 33.415 31.823 -0.102 0.000 1.038 69 V HN 1.760 nan 8.190 nan 0.000 0.446 70 I N 0.593 121.059 120.570 -0.172 0.000 2.842 70 I HA 0.502 4.676 4.170 0.006 0.000 0.296 70 I C -1.230 174.842 176.117 -0.075 0.000 1.538 70 I CA -0.342 60.913 61.300 -0.074 0.000 0.994 70 I CB 2.456 40.426 38.000 -0.050 0.000 1.372 70 I HN 0.890 nan 8.210 nan 0.000 0.478 71 E N 3.569 123.777 120.200 0.013 0.000 2.187 71 E HA 0.422 4.776 4.350 0.006 0.000 0.268 71 E C -0.933 175.683 176.600 0.027 0.000 0.896 71 E CA -0.671 55.759 56.400 0.049 0.000 0.766 71 E CB 2.029 31.789 29.700 0.101 0.000 1.142 71 E HN 0.580 nan 8.360 nan 0.000 0.408 72 S N 2.507 118.219 115.700 0.021 0.000 2.617 72 S HA 0.385 4.859 4.470 0.006 0.000 0.269 72 S C -0.085 174.530 174.600 0.025 0.000 1.292 72 S CA -0.806 57.404 58.200 0.017 0.000 1.010 72 S CB 1.365 64.571 63.200 0.009 0.000 0.944 72 S HN 0.438 nan 8.310 nan 0.000 0.536 73 E N -0.203 120.009 120.200 0.020 0.000 2.272 73 E HA 0.579 4.933 4.350 0.006 0.000 0.269 73 E C -0.019 176.591 176.600 0.017 0.000 0.877 73 E CA -1.012 55.401 56.400 0.021 0.000 0.755 73 E CB 2.074 31.787 29.700 0.020 0.000 1.192 73 E HN 0.777 nan 8.360 nan 0.000 0.422 74 G N 0.000 108.809 108.800 0.016 0.000 5.446 74 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 74 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 74 G CA 0.000 45.108 45.100 0.014 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925