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 2qra_1_A DATA FIRST_RESID 20 DATA SEQUENCE EEEFVEEFNR LKTFANFPSG SPVSASTLAR AGFLYTGEGD TVRCFSCHAA DATA SEQUENCE VDRWQYGDSA VGRHRKVSPN CRFINGFYLE 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 20 E HA 0.000 nan 4.350 nan 0.000 0.291 20 E C 0.000 176.710 176.600 0.184 0.000 1.382 20 E CA 0.000 56.556 56.400 0.261 0.000 0.976 20 E CB 0.000 29.740 29.700 0.066 0.000 0.812 21 E N 0.851 121.082 120.200 0.051 0.000 2.086 21 E HA -0.087 4.261 4.350 -0.003 0.000 0.190 21 E C 1.559 178.111 176.600 -0.080 0.000 0.975 21 E CA 1.453 57.881 56.400 0.046 0.000 0.813 21 E CB 0.035 29.755 29.700 0.033 0.000 0.768 21 E HN 0.524 nan 8.360 nan 0.000 0.457 22 E N -0.625 119.429 120.200 -0.244 0.000 2.267 22 E HA -0.156 4.193 4.350 -0.003 0.000 0.197 22 E C 1.374 177.673 176.600 -0.501 0.000 0.998 22 E CA 0.784 56.943 56.400 -0.403 0.000 0.830 22 E CB -0.515 28.824 29.700 -0.602 0.000 0.751 22 E HN 0.249 nan 8.360 nan 0.000 0.491 23 F N 0.826 120.640 119.950 -0.226 0.000 2.732 23 F HA 0.105 4.631 4.527 -0.003 0.000 0.303 23 F C 1.539 176.723 175.800 -1.027 0.000 1.110 23 F CA -0.508 57.173 58.000 -0.531 0.000 1.355 23 F CB 0.699 39.418 39.000 -0.469 0.000 1.081 23 F HN -0.097 nan 8.300 nan 0.000 0.565 24 V N -0.844 118.783 119.914 -0.478 0.000 2.871 24 V HA -0.153 3.965 4.120 -0.003 0.000 0.256 24 V C 0.745 176.706 176.094 -0.222 0.000 1.082 24 V CA 0.960 63.023 62.300 -0.396 0.000 1.105 24 V CB -0.386 31.433 31.823 -0.006 0.000 0.713 24 V HN 0.121 nan 8.190 nan 0.000 0.473 25 E N 0.625 120.738 120.200 -0.146 0.000 2.167 25 E HA 0.097 4.446 4.350 -0.003 0.000 0.284 25 E C 1.185 177.770 176.600 -0.024 0.000 1.016 25 E CA -0.037 56.343 56.400 -0.034 0.000 0.817 25 E CB 1.007 30.725 29.700 0.029 0.000 1.080 25 E HN 0.374 nan 8.360 nan 0.000 0.397 26 E N 3.770 123.972 120.200 0.004 0.000 2.136 26 E HA -0.302 4.046 4.350 -0.003 0.000 0.208 26 E C 1.143 177.785 176.600 0.071 0.000 1.035 26 E CA 1.660 58.069 56.400 0.015 0.000 0.838 26 E CB -0.209 29.525 29.700 0.057 0.000 0.748 26 E HN 0.724 nan 8.360 nan 0.000 0.459 27 F N 1.639 121.574 119.950 -0.025 0.000 2.171 27 F HA -0.181 4.344 4.527 -0.003 0.000 0.300 27 F C 1.874 177.692 175.800 0.029 0.000 1.090 27 F CA 1.651 59.646 58.000 -0.008 0.000 1.293 27 F CB -0.212 38.783 39.000 -0.009 0.000 1.013 27 F HN 0.083 nan 8.300 nan 0.000 0.486 28 N N 0.290 118.997 118.700 0.013 0.000 2.270 28 N HA -0.100 4.638 4.740 -0.003 0.000 0.181 28 N C 1.947 177.532 175.510 0.126 0.000 1.016 28 N CA 0.895 53.939 53.050 -0.010 0.000 0.870 28 N CB -0.390 38.106 38.487 0.017 0.000 0.979 28 N HN 0.384 nan 8.380 nan 0.000 0.431 29 R N 0.427 120.993 120.500 0.110 0.000 2.075 29 R HA -0.037 4.302 4.340 -0.003 0.000 0.232 29 R C 1.960 178.318 176.300 0.096 0.000 1.126 29 R CA 0.648 56.772 56.100 0.041 0.000 0.963 29 R CB -0.482 29.778 30.300 -0.066 0.000 0.858 29 R HN 0.115 nan 8.270 nan 0.000 0.435 30 L N 1.842 123.055 121.223 -0.016 0.000 2.201 30 L HA -0.114 4.225 4.340 -0.003 0.000 0.212 30 L C 1.609 178.475 176.870 -0.006 0.000 1.105 30 L CA 1.741 56.551 54.840 -0.049 0.000 0.775 30 L CB -0.245 41.694 42.059 -0.200 0.000 0.913 30 L HN -0.036 nan 8.230 nan 0.000 0.440 31 K N -1.017 119.286 120.400 -0.162 0.000 2.442 31 K HA -0.086 4.233 4.320 -0.003 0.000 0.198 31 K C 1.614 178.230 176.600 0.027 0.000 1.042 31 K CA 1.361 57.563 56.287 -0.141 0.000 0.958 31 K CB -0.220 32.139 32.500 -0.235 0.000 0.766 31 K HN 0.612 nan 8.250 nan 0.000 0.474 32 T N -2.253 112.354 114.554 0.088 0.000 3.148 32 T HA 0.015 4.364 4.350 -0.003 0.000 0.253 32 T C 0.888 175.614 174.700 0.043 0.000 1.134 32 T CA 0.118 62.235 62.100 0.029 0.000 1.051 32 T CB -0.175 68.627 68.868 -0.111 0.000 0.959 32 T HN -0.043 nan 8.240 nan 0.000 0.525 33 F N 2.521 122.477 119.950 0.011 0.000 2.701 33 F HA 0.595 5.120 4.527 -0.003 0.000 0.295 33 F C 1.343 177.184 175.800 0.067 0.000 1.165 33 F CA -1.340 56.653 58.000 -0.011 0.000 1.399 33 F CB -0.662 38.176 39.000 -0.271 0.000 0.996 33 F HN 0.240 nan 8.300 nan 0.000 0.513 34 A N 0.209 123.169 122.820 0.233 0.000 2.440 34 A HA 0.273 4.591 4.320 -0.003 0.000 0.251 34 A C 0.903 178.628 177.584 0.236 0.000 1.089 34 A CA -0.042 52.103 52.037 0.181 0.000 0.779 34 A CB -0.360 18.714 19.000 0.122 0.000 1.022 34 A HN 0.716 nan 8.150 nan 0.000 0.492 35 N N -1.240 117.566 118.700 0.177 0.000 2.782 35 N HA -0.203 4.535 4.740 -0.003 0.000 0.251 35 N C -0.471 175.134 175.510 0.159 0.000 1.101 35 N CA 0.953 54.099 53.050 0.161 0.000 0.764 35 N CB -1.754 36.832 38.487 0.165 0.000 1.122 35 N HN 0.659 nan 8.380 nan 0.000 0.561 36 F N 2.010 121.901 119.950 -0.099 0.000 2.484 36 F HA 0.332 4.858 4.527 -0.002 0.000 0.360 36 F C -1.583 174.121 175.800 -0.161 0.000 1.101 36 F CA -2.341 55.414 58.000 -0.408 0.000 1.251 36 F CB 0.456 39.217 39.000 -0.397 0.000 1.132 36 F HN -0.125 nan 8.300 nan 0.000 0.570 37 P HA -0.038 nan 4.420 nan 0.000 0.256 37 P C 0.418 177.503 177.300 -0.358 0.000 1.173 37 P CA 0.583 63.371 63.100 -0.520 0.000 0.768 37 P CB 0.356 31.698 31.700 -0.597 0.000 0.758 38 S N 2.536 118.151 115.700 -0.143 0.000 2.400 38 S HA -0.120 4.348 4.470 -0.003 0.000 0.232 38 S C 1.907 176.486 174.600 -0.036 0.000 1.025 38 S CA 1.159 59.330 58.200 -0.049 0.000 0.993 38 S CB -1.009 62.181 63.200 -0.017 0.000 0.808 38 S HN 0.499 nan 8.310 nan 0.000 0.478 39 G N 1.038 109.806 108.800 -0.054 0.000 3.088 39 G HA2 0.207 4.166 3.960 -0.003 0.000 0.212 39 G HA3 0.207 4.166 3.960 -0.003 0.000 0.212 39 G C 0.276 175.167 174.900 -0.014 0.000 1.173 39 G CA 0.087 45.187 45.100 -0.000 0.000 0.779 39 G HN 0.562 nan 8.290 nan 0.000 0.540 40 S N 0.827 116.471 115.700 -0.093 0.000 2.552 40 S HA 0.179 4.647 4.470 -0.003 0.000 0.289 40 S C -0.586 173.930 174.600 -0.142 0.000 1.304 40 S CA -0.806 57.331 58.200 -0.105 0.000 1.063 40 S CB 1.386 64.542 63.200 -0.074 0.000 0.848 40 S HN 0.050 nan 8.310 nan 0.000 0.499 41 P HA 0.048 nan 4.420 nan 0.000 0.221 41 P C -0.474 176.632 177.300 -0.323 0.000 1.150 41 P CA 0.521 63.170 63.100 -0.752 0.000 0.800 41 P CB 0.105 31.135 31.700 -1.116 0.000 0.787 42 V N 0.405 120.194 119.914 -0.207 0.000 2.384 42 V HA 0.263 4.381 4.120 -0.003 0.000 0.287 42 V C 0.577 176.548 176.094 -0.206 0.000 1.020 42 V CA -0.874 61.290 62.300 -0.227 0.000 0.850 42 V CB 1.284 32.883 31.823 -0.374 0.000 0.987 42 V HN 0.068 nan 8.190 nan 0.000 0.436 43 S N 4.363 119.951 115.700 -0.187 0.000 2.584 43 S HA 0.411 4.879 4.470 -0.003 0.000 0.270 43 S C 1.450 175.787 174.600 -0.438 0.000 1.346 43 S CA 0.197 58.281 58.200 -0.194 0.000 1.018 43 S CB 1.459 64.567 63.200 -0.155 0.000 0.899 43 S HN 1.120 nan 8.310 nan 0.000 0.542 44 A N 2.386 124.878 122.820 -0.546 0.000 1.908 44 A HA -0.076 4.242 4.320 -0.003 0.000 0.218 44 A C 2.505 179.433 177.584 -1.093 0.000 1.181 44 A CA 2.157 53.473 52.037 -1.201 0.000 0.627 44 A CB -1.781 16.674 19.000 -0.908 0.000 0.818 44 A HN 1.360 nan 8.150 nan 0.000 0.445 45 S N -0.814 114.541 115.700 -0.575 0.000 2.368 45 S HA -0.161 4.307 4.470 -0.003 0.000 0.225 45 S C 1.845 176.254 174.600 -0.318 0.000 1.030 45 S CA 1.879 59.849 58.200 -0.385 0.000 0.999 45 S CB -1.330 61.752 63.200 -0.197 0.000 0.844 45 S HN 0.500 nan 8.310 nan 0.000 0.459 46 T N 2.915 117.295 114.554 -0.289 0.000 2.759 46 T HA 0.064 4.412 4.350 -0.003 0.000 0.269 46 T C 1.667 176.249 174.700 -0.197 0.000 1.042 46 T CA 1.496 63.477 62.100 -0.198 0.000 1.140 46 T CB -0.507 68.249 68.868 -0.187 0.000 0.864 46 T HN 0.319 nan 8.240 nan 0.000 0.455 47 L N 0.420 121.424 121.223 -0.365 0.000 2.131 47 L HA 0.117 4.455 4.340 -0.003 0.000 0.206 47 L C 2.970 179.814 176.870 -0.045 0.000 1.087 47 L CA 0.840 55.567 54.840 -0.188 0.000 0.767 47 L CB -0.565 41.246 42.059 -0.413 0.000 0.917 47 L HN 0.193 nan 8.230 nan 0.000 0.441 48 A N 0.287 122.906 122.820 -0.334 0.000 1.902 48 A HA -0.239 4.079 4.320 -0.003 0.000 0.217 48 A C 2.442 179.983 177.584 -0.071 0.000 1.181 48 A CA 1.728 53.662 52.037 -0.171 0.000 0.623 48 A CB -0.580 18.253 19.000 -0.277 0.000 0.818 48 A HN 0.353 nan 8.150 nan 0.000 0.443 49 R N -0.231 120.238 120.500 -0.052 0.000 2.152 49 R HA -0.036 4.302 4.340 -0.003 0.000 0.232 49 R C 1.737 178.141 176.300 0.172 0.000 1.117 49 R CA 1.196 57.327 56.100 0.053 0.000 0.981 49 R CB -0.298 30.020 30.300 0.029 0.000 0.870 49 R HN 0.409 nan 8.270 nan 0.000 0.451 50 A N -0.297 122.614 122.820 0.152 0.000 2.259 50 A HA 0.237 4.555 4.320 -0.003 0.000 0.208 50 A C 1.182 178.852 177.584 0.143 0.000 1.201 50 A CA 0.609 52.803 52.037 0.261 0.000 0.824 50 A CB -0.107 19.076 19.000 0.305 0.000 0.838 50 A HN 0.562 nan 8.150 nan 0.000 0.485 51 G N -1.924 106.768 108.800 -0.179 0.000 2.141 51 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.231 51 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.231 51 G C -0.038 174.672 174.900 -0.316 0.000 0.984 51 G CA 0.054 44.759 45.100 -0.659 0.000 0.660 51 G HN 0.352 nan 8.290 nan 0.000 0.525 52 F N -0.166 119.805 119.950 0.036 0.000 2.378 52 F HA 0.777 5.302 4.527 -0.002 0.000 0.325 52 F C 1.005 176.847 175.800 0.070 0.000 1.097 52 F CA -0.947 57.089 58.000 0.061 0.000 1.079 52 F CB 1.130 40.206 39.000 0.127 0.000 1.240 52 F HN -0.066 nan 8.300 nan 0.000 0.519 53 L N 1.316 122.639 121.223 0.166 0.000 2.341 53 L HA 0.386 4.725 4.340 -0.003 0.000 0.267 53 L C -1.082 175.594 176.870 -0.323 0.000 1.009 53 L CA -1.103 53.648 54.840 -0.149 0.000 0.819 53 L CB 2.027 43.869 42.059 -0.361 0.000 1.323 53 L HN 0.572 nan 8.230 nan 0.000 0.425 54 Y N 0.315 120.053 120.300 -0.937 0.000 2.336 54 Y HA 0.045 4.593 4.550 -0.003 0.000 0.335 54 Y C 1.405 177.073 175.900 -0.386 0.000 1.046 54 Y CA -0.500 57.071 58.100 -0.881 0.000 1.198 54 Y CB 1.617 39.363 38.460 -1.190 0.000 1.182 54 Y HN 0.807 nan 8.280 nan 0.000 0.502 55 T N 0.799 115.065 114.554 -0.480 0.000 3.055 55 T HA 0.153 4.501 4.350 -0.003 0.000 0.265 55 T C 1.407 175.708 174.700 -0.666 0.000 1.111 55 T CA 0.799 62.636 62.100 -0.437 0.000 1.118 55 T CB -0.046 68.684 68.868 -0.230 0.000 0.909 55 T HN 1.180 nan 8.240 nan 0.000 0.501 56 G N 1.718 109.642 108.800 -1.459 0.000 2.232 56 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.226 56 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.226 56 G C -0.131 174.420 174.900 -0.582 0.000 0.996 56 G CA 0.055 44.488 45.100 -1.112 0.000 0.626 56 G HN 0.965 nan 8.290 nan 0.000 0.509 57 E N 0.506 120.471 120.200 -0.392 0.000 2.158 57 E HA 0.558 4.906 4.350 -0.003 0.000 0.271 57 E C 1.121 177.767 176.600 0.077 0.000 0.911 57 E CA -0.192 56.151 56.400 -0.094 0.000 0.767 57 E CB 1.709 31.359 29.700 -0.083 0.000 1.120 57 E HN 1.530 nan 8.360 nan 0.000 0.405 58 G N 4.585 113.448 108.800 0.105 0.000 2.651 58 G HA2 -0.403 3.555 3.960 -0.003 0.000 0.315 58 G HA3 -0.403 3.555 3.960 -0.003 0.000 0.315 58 G C 0.349 175.344 174.900 0.159 0.000 1.258 58 G CA 0.794 45.952 45.100 0.097 0.000 1.002 58 G HN 0.888 nan 8.290 nan 0.000 0.551 59 D N -0.006 120.479 120.400 0.142 0.000 2.462 59 D HA 0.239 4.877 4.640 -0.003 0.000 0.221 59 D C 0.705 177.298 176.300 0.487 0.000 1.173 59 D CA 0.713 54.835 54.000 0.203 0.000 0.831 59 D CB -0.469 40.405 40.800 0.123 0.000 1.001 59 D HN 0.409 nan 8.370 nan 0.000 0.499 60 T N 0.952 115.725 114.554 0.364 0.000 2.870 60 T HA 0.409 4.757 4.350 -0.003 0.000 0.300 60 T C 0.447 175.320 174.700 0.289 0.000 0.989 60 T CA -0.333 61.917 62.100 0.250 0.000 1.139 60 T CB 1.510 70.433 68.868 0.093 0.000 0.920 60 T HN 0.207 nan 8.240 nan 0.000 0.537 61 V N 1.522 121.543 119.914 0.178 0.000 3.074 61 V HA 0.836 4.954 4.120 -0.003 0.000 0.314 61 V C -0.579 175.542 176.094 0.046 0.000 1.117 61 V CA -1.437 60.910 62.300 0.078 0.000 1.014 61 V CB 2.228 34.040 31.823 -0.018 0.000 1.057 61 V HN 0.836 nan 8.190 nan 0.000 0.438 62 R N 1.130 121.715 120.500 0.143 0.000 2.621 62 R HA 0.597 4.935 4.340 -0.003 0.000 0.284 62 R C -1.012 175.461 176.300 0.289 0.000 0.998 62 R CA -0.427 55.796 56.100 0.206 0.000 0.895 62 R CB 1.788 32.137 30.300 0.082 0.000 1.195 62 R HN 1.122 nan 8.270 nan 0.000 0.450 63 C N 5.990 125.410 119.300 0.199 0.000 2.648 63 C HA 0.140 4.598 4.460 -0.003 0.000 0.415 63 C C 1.942 176.846 174.990 -0.143 0.000 1.366 63 C CA -0.439 58.517 59.018 -0.102 0.000 1.756 63 C CB -1.099 26.474 27.740 -0.279 0.000 2.549 63 C HN 0.892 nan 8.230 nan 0.000 0.597 64 F N 4.175 123.994 119.950 -0.218 0.000 2.365 64 F HA 0.045 4.571 4.527 -0.003 0.000 0.300 64 F C 2.026 177.694 175.800 -0.220 0.000 1.090 64 F CA 1.610 59.505 58.000 -0.175 0.000 1.408 64 F CB -0.549 38.324 39.000 -0.212 0.000 1.060 64 F HN 0.557 nan 8.300 nan 0.000 0.534 65 S N 0.009 114.782 115.700 -1.545 0.000 2.444 65 S HA -0.095 4.373 4.470 -0.003 0.000 0.223 65 S C 2.073 176.171 174.600 -0.838 0.000 1.054 65 S CA 0.620 58.102 58.200 -1.196 0.000 0.947 65 S CB -0.928 61.570 63.200 -1.171 0.000 0.850 65 S HN 0.651 nan 8.310 nan 0.000 0.527 66 C N 0.108 119.060 119.300 -0.581 0.000 2.673 66 C HA 0.527 4.985 4.460 -0.003 0.000 0.264 66 C C 1.160 175.978 174.990 -0.287 0.000 1.304 66 C CA 0.611 59.416 59.018 -0.354 0.000 1.727 66 C CB -1.955 25.730 27.740 -0.092 0.000 1.932 66 C HN 0.829 nan 8.230 nan 0.000 0.563 67 H N -0.672 118.355 119.070 -0.072 0.000 3.415 67 H HA -0.147 4.408 4.556 -0.003 0.000 0.213 67 H C 0.754 176.080 175.328 -0.003 0.000 1.091 67 H CA 0.439 56.467 56.048 -0.032 0.000 1.182 67 H CB -1.804 27.942 29.762 -0.025 0.000 1.160 67 H HN 0.846 nan 8.280 nan 0.000 0.319 68 A N 0.966 123.832 122.820 0.076 0.000 2.425 68 A HA 0.683 5.001 4.320 -0.003 0.000 0.249 68 A C 0.733 178.376 177.584 0.099 0.000 1.084 68 A CA 0.232 52.314 52.037 0.075 0.000 0.781 68 A CB 0.355 19.395 19.000 0.065 0.000 1.019 68 A HN 0.612 nan 8.150 nan 0.000 0.490 69 A N 1.861 124.716 122.820 0.058 0.000 2.312 69 A HA 0.654 4.973 4.320 -0.003 0.000 0.326 69 A C -0.624 176.941 177.584 -0.033 0.000 1.172 69 A CA -0.447 51.609 52.037 0.031 0.000 0.821 69 A CB 0.965 19.969 19.000 0.007 0.000 1.166 69 A HN 1.181 nan 8.150 nan 0.000 0.493 70 V N 3.900 123.750 119.914 -0.108 0.000 2.524 70 V HA 0.399 4.518 4.120 -0.003 0.000 0.297 70 V C -0.951 174.946 176.094 -0.328 0.000 1.035 70 V CA -0.678 61.461 62.300 -0.268 0.000 0.867 70 V CB 1.507 33.114 31.823 -0.359 0.000 1.004 70 V HN 1.112 nan 8.190 nan 0.000 0.426 71 D N 3.576 123.738 120.400 -0.395 0.000 2.666 71 D HA 0.439 5.077 4.640 -0.003 0.000 0.252 71 D C 0.088 176.033 176.300 -0.592 0.000 1.143 71 D CA -1.168 52.632 54.000 -0.332 0.000 1.096 71 D CB 0.563 41.284 40.800 -0.130 0.000 1.260 71 D HN 0.337 nan 8.370 nan 0.000 0.633 72 R N -1.071 119.256 120.500 -0.288 0.000 3.092 72 R HA -0.196 4.142 4.340 -0.003 0.000 0.245 72 R C -0.935 175.203 176.300 -0.271 0.000 0.881 72 R CA 0.166 56.141 56.100 -0.209 0.000 0.614 72 R CB -1.787 28.412 30.300 -0.168 0.000 1.128 72 R HN 0.394 nan 8.270 nan 0.000 0.483 73 W N 1.257 122.532 121.300 -0.043 0.000 2.216 73 W HA 0.165 4.824 4.660 -0.003 0.000 0.326 73 W C 0.990 177.456 176.519 -0.088 0.000 1.319 73 W CA -0.110 57.200 57.345 -0.057 0.000 1.213 73 W CB 0.532 29.965 29.460 -0.046 0.000 1.171 73 W HN 0.244 nan 8.180 nan 0.000 0.557 74 Q N 1.729 121.621 119.800 0.152 0.000 2.413 74 Q HA 0.299 4.637 4.340 -0.003 0.000 0.276 74 Q C -1.221 174.785 176.000 0.009 0.000 1.099 74 Q CA -1.497 54.342 55.803 0.061 0.000 0.814 74 Q CB 1.910 30.695 28.738 0.078 0.000 1.379 74 Q HN 0.322 nan 8.270 nan 0.000 0.436 75 Y N 0.454 120.814 120.300 0.100 0.000 2.810 75 Y HA 0.077 4.626 4.550 -0.003 0.000 0.332 75 Y C 1.566 177.515 175.900 0.081 0.000 1.243 75 Y CA 2.242 60.390 58.100 0.081 0.000 1.537 75 Y CB 0.317 38.809 38.460 0.054 0.000 1.265 75 Y HN 1.001 nan 8.280 nan 0.000 0.572 76 G N 1.744 110.642 108.800 0.163 0.000 2.195 76 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.246 76 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.246 76 G C -0.180 174.791 174.900 0.120 0.000 0.984 76 G CA -0.141 45.039 45.100 0.133 0.000 0.633 76 G HN 0.562 nan 8.290 nan 0.000 0.525 77 D N 0.789 121.272 120.400 0.138 0.000 2.382 77 D HA 0.468 5.106 4.640 -0.003 0.000 0.245 77 D C 0.460 176.877 176.300 0.194 0.000 1.120 77 D CA 0.844 54.961 54.000 0.196 0.000 0.890 77 D CB 1.523 42.531 40.800 0.347 0.000 1.201 77 D HN 0.226 nan 8.370 nan 0.000 0.433 78 S N 1.162 116.986 115.700 0.206 0.000 2.429 78 S HA 0.464 4.933 4.470 -0.003 0.000 0.302 78 S C 0.982 175.764 174.600 0.303 0.000 1.115 78 S CA -0.462 57.851 58.200 0.189 0.000 1.095 78 S CB 1.219 64.507 63.200 0.147 0.000 0.987 78 S HN 0.409 nan 8.310 nan 0.000 0.474 79 A N 5.213 128.192 122.820 0.266 0.000 1.883 79 A HA -0.014 4.304 4.320 -0.003 0.000 0.217 79 A C 2.061 179.940 177.584 0.491 0.000 1.186 79 A CA 1.920 54.190 52.037 0.388 0.000 0.624 79 A CB -1.054 18.043 19.000 0.161 0.000 0.822 79 A HN 0.794 nan 8.150 nan 0.000 0.444 80 V N -0.163 119.933 119.914 0.303 0.000 2.307 80 V HA -0.165 3.953 4.120 -0.003 0.000 0.245 80 V C 2.835 179.065 176.094 0.228 0.000 1.045 80 V CA 1.985 64.425 62.300 0.234 0.000 1.024 80 V CB -1.442 30.450 31.823 0.115 0.000 0.651 80 V HN 0.624 nan 8.190 nan 0.000 0.449 81 G N -0.337 108.583 108.800 0.199 0.000 2.459 81 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.217 81 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.217 81 G C 1.737 176.761 174.900 0.208 0.000 1.183 81 G CA 0.771 45.970 45.100 0.166 0.000 0.776 81 G HN 0.414 nan 8.290 nan 0.000 0.552 82 R N -0.895 119.772 120.500 0.278 0.000 2.120 82 R HA -0.044 4.294 4.340 -0.003 0.000 0.234 82 R C 2.232 178.731 176.300 0.333 0.000 1.123 82 R CA 1.239 57.487 56.100 0.247 0.000 0.975 82 R CB -0.442 29.985 30.300 0.211 0.000 0.866 82 R HN 0.661 nan 8.270 nan 0.000 0.446 83 H N 0.368 119.646 119.070 0.345 0.000 2.333 83 H HA -0.060 4.495 4.556 -0.003 0.000 0.302 83 H C 2.413 177.838 175.328 0.162 0.000 1.075 83 H CA 1.351 57.597 56.048 0.329 0.000 1.348 83 H CB 0.245 30.164 29.762 0.263 0.000 1.393 83 H HN 0.012 nan 8.280 nan 0.000 0.509 84 R N 1.082 121.731 120.500 0.249 0.000 2.083 84 R HA -0.142 4.197 4.340 -0.003 0.000 0.237 84 R C 2.118 178.493 176.300 0.125 0.000 1.137 84 R CA 1.720 57.891 56.100 0.119 0.000 0.951 84 R CB -0.014 30.324 30.300 0.063 0.000 0.851 84 R HN 0.289 nan 8.270 nan 0.000 0.434 85 K N 0.142 120.620 120.400 0.130 0.000 2.020 85 K HA -0.167 4.151 4.320 -0.003 0.000 0.212 85 K C 2.085 178.738 176.600 0.088 0.000 1.050 85 K CA 2.233 58.575 56.287 0.092 0.000 0.929 85 K CB -0.335 32.211 32.500 0.077 0.000 0.714 85 K HN 0.289 nan 8.250 nan 0.000 0.443 86 V N -1.938 118.045 119.914 0.115 0.000 2.548 86 V HA -0.038 4.080 4.120 -0.003 0.000 0.249 86 V C 0.698 176.852 176.094 0.100 0.000 1.055 86 V CA 1.132 63.487 62.300 0.091 0.000 1.065 86 V CB 0.178 32.053 31.823 0.087 0.000 0.681 86 V HN 0.055 nan 8.190 nan 0.000 0.462 87 S N 1.749 117.536 115.700 0.145 0.000 2.204 87 S HA 0.402 4.871 4.470 -0.003 0.000 0.147 87 S C -1.820 172.834 174.600 0.090 0.000 1.711 87 S CA -0.403 57.868 58.200 0.117 0.000 1.274 87 S CB 1.373 64.665 63.200 0.153 0.000 1.257 87 S HN 0.494 nan 8.310 nan 0.000 0.404 88 P HA -0.056 nan 4.420 nan 0.000 0.229 88 P C 0.262 177.570 177.300 0.014 0.000 1.150 88 P CA 0.973 64.093 63.100 0.034 0.000 0.765 88 P CB 0.152 31.870 31.700 0.029 0.000 0.783 89 N N -1.233 117.477 118.700 0.016 0.000 2.205 89 N HA 0.011 4.749 4.740 -0.003 0.000 0.201 89 N C 0.386 175.891 175.510 -0.009 0.000 1.128 89 N CA -0.178 52.873 53.050 0.003 0.000 0.867 89 N CB -0.602 37.887 38.487 0.004 0.000 0.996 89 N HN 0.142 nan 8.380 nan 0.000 0.503 90 C N 2.306 121.604 119.300 -0.002 0.000 2.465 90 C HA -0.004 4.454 4.460 -0.003 0.000 0.402 90 C C 1.990 176.965 174.990 -0.025 0.000 1.448 90 C CA -0.086 58.923 59.018 -0.014 0.000 1.589 90 C CB -0.160 27.596 27.740 0.027 0.000 2.535 90 C HN 0.429 nan 8.230 nan 0.000 0.600 91 R N 3.035 123.511 120.500 -0.040 0.000 2.148 91 R HA -0.094 4.244 4.340 -0.003 0.000 0.227 91 R C 1.705 178.128 176.300 0.205 0.000 1.103 91 R CA 1.738 57.829 56.100 -0.014 0.000 0.983 91 R CB -0.284 29.831 30.300 -0.307 0.000 0.874 91 R HN 0.899 nan 8.270 nan 0.000 0.451 92 F N 1.199 121.181 119.950 0.054 0.000 2.098 92 F HA -0.082 4.443 4.527 -0.003 0.000 0.294 92 F C 1.963 177.753 175.800 -0.017 0.000 1.107 92 F CA 0.920 58.981 58.000 0.102 0.000 1.234 92 F CB -0.269 38.648 39.000 -0.139 0.000 1.002 92 F HN -0.209 nan 8.300 nan 0.000 0.472 93 I N 1.230 121.636 120.570 -0.272 0.000 2.530 93 I HA -0.282 3.887 4.170 -0.003 0.000 0.257 93 I C 1.384 177.349 176.117 -0.253 0.000 1.179 93 I CA 1.258 62.321 61.300 -0.395 0.000 1.440 93 I CB -0.774 36.996 38.000 -0.382 0.000 1.087 93 I HN 0.218 nan 8.210 nan 0.000 0.440 94 N N 0.444 119.061 118.700 -0.137 0.000 2.295 94 N HA 0.131 4.869 4.740 -0.003 0.000 0.221 94 N C 1.220 176.706 175.510 -0.039 0.000 1.129 94 N CA 0.810 53.820 53.050 -0.067 0.000 0.836 94 N CB 0.384 38.863 38.487 -0.013 0.000 1.040 94 N HN 0.391 nan 8.380 nan 0.000 0.494 95 G N 1.426 110.164 108.800 -0.103 0.000 2.187 95 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.261 95 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.261 95 G C 0.647 175.598 174.900 0.085 0.000 1.000 95 G CA 0.395 45.463 45.100 -0.053 0.000 0.718 95 G HN 0.466 nan 8.290 nan 0.000 0.519 96 F N 0.327 120.266 119.950 -0.018 0.000 2.202 96 F HA -0.006 4.521 4.527 -0.001 0.000 0.301 96 F C 2.002 177.721 175.800 -0.135 0.000 1.082 96 F CA 1.829 59.768 58.000 -0.101 0.000 1.313 96 F CB -0.070 38.815 39.000 -0.190 0.000 1.024 96 F HN 0.280 nan 8.300 nan 0.000 0.495 97 Y N 0.460 120.993 120.300 0.388 0.000 2.461 97 Y HA 0.251 4.799 4.550 -0.003 0.000 0.277 97 Y C 0.781 176.767 175.900 0.143 0.000 1.182 97 Y CA -0.494 57.801 58.100 0.325 0.000 1.276 97 Y CB -0.549 38.214 38.460 0.505 0.000 1.087 97 Y HN -0.128 nan 8.280 nan 0.000 0.519 98 L N 0.738 122.063 121.223 0.171 0.000 2.473 98 L HA 0.045 4.383 4.340 -0.003 0.000 0.268 98 L C 0.936 177.831 176.870 0.042 0.000 1.215 98 L CA 0.187 55.080 54.840 0.088 0.000 0.823 98 L CB 0.342 42.414 42.059 0.023 0.000 1.099 98 L HN 0.333 nan 8.230 nan 0.000 0.483 99 E N 0.000 120.224 120.200 0.040 0.000 2.725 99 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 99 E CA 0.000 56.412 56.400 0.020 0.000 0.976 99 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440