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 3mqq_1_B DATA FIRST_RESID 4 DATA SEQUENCE IDYKTAFHLA PIGLVLSRDR VIEDCNDELA AIFRCARADL IGRSFEVLYP DATA SEQUENCE SSDEFERIGE RISPVXIAHG SYADDRIXKR AGGELFWCHV TGRALDRTAP DATA SEQUENCE LAAGVWTFED LSATRRVA 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.047 176.117 -0.116 0.000 1.063 4 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 4 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 5 D N 4.487 124.830 120.400 -0.095 0.000 2.423 5 D HA 0.214 4.850 4.640 -0.007 0.000 0.255 5 D C 0.631 176.855 176.300 -0.128 0.000 1.174 5 D CA -0.043 53.851 54.000 -0.177 0.000 1.008 5 D CB 0.658 41.413 40.800 -0.076 0.000 1.101 5 D HN 0.422 nan 8.370 nan 0.000 0.516 6 Y N -0.708 119.628 120.300 0.060 0.000 2.242 6 Y HA -0.069 4.476 4.550 -0.008 0.000 0.291 6 Y C 2.505 178.464 175.900 0.098 0.000 1.137 6 Y CA 1.287 59.429 58.100 0.070 0.000 1.181 6 Y CB -0.474 38.012 38.460 0.044 0.000 0.989 6 Y HN 0.438 nan 8.280 nan 0.000 0.527 7 K N -0.124 120.411 120.400 0.224 0.000 2.026 7 K HA -0.164 4.152 4.320 -0.007 0.000 0.208 7 K C 1.915 178.693 176.600 0.297 0.000 1.048 7 K CA 1.978 58.393 56.287 0.213 0.000 0.929 7 K CB -0.283 32.323 32.500 0.178 0.000 0.713 7 K HN 0.226 nan 8.250 nan 0.000 0.439 8 T N 0.981 115.663 114.554 0.215 0.000 2.720 8 T HA -0.157 4.189 4.350 -0.007 0.000 0.268 8 T C 1.886 176.701 174.700 0.191 0.000 1.037 8 T CA 1.392 63.610 62.100 0.197 0.000 1.144 8 T CB -0.363 68.567 68.868 0.104 0.000 0.864 8 T HN 0.429 nan 8.240 nan 0.000 0.444 9 A N 1.160 124.077 122.820 0.162 0.000 1.883 9 A HA -0.074 4.242 4.320 -0.007 0.000 0.217 9 A C 2.024 179.710 177.584 0.169 0.000 1.186 9 A CA 1.596 53.721 52.037 0.147 0.000 0.624 9 A CB -1.095 17.997 19.000 0.152 0.000 0.822 9 A HN 0.489 nan 8.150 nan 0.000 0.444 10 F N 0.366 120.340 119.950 0.041 0.000 2.065 10 F HA -0.271 4.250 4.527 -0.011 0.000 0.298 10 F C 2.254 177.996 175.800 -0.096 0.000 1.112 10 F CA 2.553 60.520 58.000 -0.055 0.000 1.212 10 F CB -0.470 38.435 39.000 -0.159 0.000 0.975 10 F HN 0.426 nan 8.300 nan 0.000 0.476 11 H N -1.229 117.995 119.070 0.256 0.000 2.495 11 H HA -0.041 4.509 4.556 -0.009 0.000 0.287 11 H C 1.733 177.082 175.328 0.035 0.000 1.033 11 H CA 1.159 57.282 56.048 0.125 0.000 1.307 11 H CB -0.013 29.864 29.762 0.191 0.000 1.401 11 H HN 0.300 nan 8.280 nan 0.000 0.555 12 L N 0.313 121.617 121.223 0.136 0.000 2.446 12 L HA 0.315 4.651 4.340 -0.007 0.000 0.219 12 L C 0.928 177.819 176.870 0.035 0.000 1.116 12 L CA 0.204 55.092 54.840 0.080 0.000 0.844 12 L CB -0.339 41.766 42.059 0.077 0.000 0.970 12 L HN 0.085 nan 8.230 nan 0.000 0.457 13 A N 0.945 123.764 122.820 -0.000 0.000 2.565 13 A HA 0.216 4.531 4.320 -0.007 0.000 0.237 13 A C -1.446 176.135 177.584 -0.005 0.000 1.053 13 A CA -0.290 51.740 52.037 -0.012 0.000 0.755 13 A CB -0.538 18.428 19.000 -0.057 0.000 0.980 13 A HN 0.333 nan 8.150 nan 0.000 0.506 14 P HA 0.095 nan 4.420 nan 0.000 0.245 14 P C 0.017 177.337 177.300 0.034 0.000 1.212 14 P CA 0.640 63.754 63.100 0.022 0.000 0.774 14 P CB -0.495 31.220 31.700 0.025 0.000 0.999 15 I N -4.708 115.884 120.570 0.038 0.000 2.846 15 I HA 0.763 4.928 4.170 -0.007 0.000 0.307 15 I C 0.049 176.211 176.117 0.075 0.000 1.053 15 I CA -1.640 59.706 61.300 0.077 0.000 1.050 15 I CB 1.975 40.035 38.000 0.099 0.000 1.239 15 I HN -0.291 nan 8.210 nan 0.000 0.439 16 G N 4.566 113.463 108.800 0.161 0.000 2.365 16 G HA2 0.488 4.444 3.960 -0.007 0.000 0.249 16 G HA3 0.488 4.444 3.960 -0.007 0.000 0.249 16 G C -0.704 174.341 174.900 0.242 0.000 1.288 16 G CA -0.392 44.824 45.100 0.193 0.000 0.887 16 G HN 0.559 nan 8.290 nan 0.000 0.524 17 L N 1.894 123.155 121.223 0.064 0.000 2.370 17 L HA 0.647 4.982 4.340 -0.007 0.000 0.266 17 L C -0.533 176.471 176.870 0.223 0.000 1.002 17 L CA -1.125 53.766 54.840 0.085 0.000 0.818 17 L CB 2.562 44.431 42.059 -0.316 0.000 1.325 17 L HN 0.223 nan 8.230 nan 0.000 0.418 18 V N 3.224 123.429 119.914 0.485 0.000 2.686 18 V HA 0.408 4.523 4.120 -0.007 0.000 0.306 18 V C -0.397 176.020 176.094 0.538 0.000 1.065 18 V CA -0.491 62.128 62.300 0.531 0.000 0.894 18 V CB 2.417 34.624 31.823 0.640 0.000 1.004 18 V HN 0.489 nan 8.190 nan 0.000 0.424 19 L N 4.568 126.036 121.223 0.408 0.000 2.257 19 L HA 0.631 4.967 4.340 -0.007 0.000 0.290 19 L C 0.502 177.500 176.870 0.214 0.000 1.044 19 L CA -0.008 54.991 54.840 0.266 0.000 0.810 19 L CB 1.342 43.454 42.059 0.089 0.000 1.193 19 L HN 0.802 nan 8.230 nan 0.000 0.425 20 S N 3.930 119.802 115.700 0.287 0.000 2.704 20 S HA 0.831 5.297 4.470 -0.007 0.000 0.305 20 S C -0.526 174.162 174.600 0.145 0.000 1.107 20 S CA -0.919 57.392 58.200 0.185 0.000 0.993 20 S CB 2.647 66.053 63.200 0.344 0.000 1.110 20 S HN 0.687 nan 8.310 nan 0.000 0.534 21 R N -0.007 120.534 120.500 0.069 0.000 2.522 21 R HA 0.303 4.639 4.340 -0.007 0.000 0.273 21 R C -1.570 174.759 176.300 0.049 0.000 1.133 21 R CA -0.162 55.981 56.100 0.072 0.000 0.969 21 R CB 0.625 30.948 30.300 0.039 0.000 1.235 21 R HN 0.785 nan 8.270 nan 0.000 0.433 22 D N 4.554 125.002 120.400 0.081 0.000 2.701 22 D HA -0.224 4.412 4.640 -0.007 0.000 0.235 22 D C -0.458 175.894 176.300 0.087 0.000 1.155 22 D CA 1.602 55.646 54.000 0.074 0.000 0.649 22 D CB -0.497 40.330 40.800 0.046 0.000 1.050 22 D HN 0.874 nan 8.370 nan 0.000 0.425 23 R N -3.817 116.759 120.500 0.126 0.000 3.878 23 R HA -0.208 4.128 4.340 -0.007 0.000 0.330 23 R C -0.230 176.026 176.300 -0.073 0.000 1.186 23 R CA 0.852 57.085 56.100 0.222 0.000 0.885 23 R CB -2.084 28.440 30.300 0.374 0.000 1.377 23 R HN 0.250 nan 8.270 nan 0.000 0.523 24 V N 1.725 121.517 119.914 -0.204 0.000 2.581 24 V HA 0.401 4.517 4.120 -0.007 0.000 0.303 24 V C 0.920 176.745 176.094 -0.449 0.000 1.041 24 V CA -0.744 61.362 62.300 -0.323 0.000 0.907 24 V CB 2.069 33.798 31.823 -0.156 0.000 0.994 24 V HN 0.121 nan 8.190 nan 0.000 0.442 25 I N 3.663 123.913 120.570 -0.534 0.000 2.421 25 I HA 0.148 4.314 4.170 -0.007 0.000 0.291 25 I C 1.234 177.254 176.117 -0.161 0.000 1.089 25 I CA 0.322 61.392 61.300 -0.383 0.000 1.354 25 I CB 0.531 38.320 38.000 -0.351 0.000 1.413 25 I HN 0.775 nan 8.210 nan 0.000 0.513 26 E N 3.032 123.189 120.200 -0.073 0.000 2.190 26 E HA -0.016 4.330 4.350 -0.007 0.000 0.191 26 E C -0.089 176.514 176.600 0.005 0.000 0.978 26 E CA 0.569 56.952 56.400 -0.029 0.000 0.839 26 E CB 0.432 30.125 29.700 -0.011 0.000 0.787 26 E HN 0.563 nan 8.360 nan 0.000 0.473 27 D N -0.987 119.445 120.400 0.054 0.000 2.655 27 D HA 0.263 4.899 4.640 -0.007 0.000 0.229 27 D C -1.495 174.974 176.300 0.281 0.000 1.229 27 D CA -0.621 53.449 54.000 0.116 0.000 0.807 27 D CB 1.693 42.492 40.800 -0.002 0.000 1.514 27 D HN 0.127 nan 8.370 nan 0.000 0.444 28 C N 1.476 121.000 119.300 0.373 0.000 3.321 28 C HA 0.870 5.326 4.460 -0.007 0.000 0.329 28 C C -0.827 174.359 174.990 0.326 0.000 1.394 28 C CA -0.896 58.338 59.018 0.360 0.000 1.291 28 C CB 0.799 28.630 27.740 0.151 0.000 1.606 28 C HN 0.733 nan 8.230 nan 0.000 0.463 29 N N 0.292 118.989 118.700 -0.005 0.000 2.502 29 N HA 0.372 5.108 4.740 -0.007 0.000 0.280 29 N C 0.137 175.696 175.510 0.081 0.000 1.223 29 N CA -0.401 52.648 53.050 -0.002 0.000 0.966 29 N CB 0.236 38.490 38.487 -0.387 0.000 1.203 29 N HN 0.702 nan 8.380 nan 0.000 0.565 30 D N -0.608 119.861 120.400 0.114 0.000 2.178 30 D HA -0.144 4.492 4.640 -0.007 0.000 0.201 30 D C 1.279 177.607 176.300 0.046 0.000 0.980 30 D CA 1.142 55.189 54.000 0.079 0.000 0.842 30 D CB -0.015 40.829 40.800 0.073 0.000 0.948 30 D HN 0.735 nan 8.370 nan 0.000 0.472 31 E N 0.440 120.656 120.200 0.028 0.000 2.077 31 E HA -0.141 4.204 4.350 -0.007 0.000 0.193 31 E C 1.979 178.610 176.600 0.053 0.000 0.989 31 E CA 0.471 56.888 56.400 0.028 0.000 0.800 31 E CB -0.413 29.300 29.700 0.022 0.000 0.746 31 E HN 0.191 nan 8.360 nan 0.000 0.452 32 L N 0.172 121.436 121.223 0.069 0.000 2.012 32 L HA -0.111 4.225 4.340 -0.007 0.000 0.210 32 L C 2.230 179.196 176.870 0.160 0.000 1.073 32 L CA 2.249 57.164 54.840 0.125 0.000 0.748 32 L CB -0.927 41.174 42.059 0.069 0.000 0.891 32 L HN 0.198 nan 8.230 nan 0.000 0.431 33 A N -0.523 122.355 122.820 0.096 0.000 1.908 33 A HA -0.201 4.115 4.320 -0.007 0.000 0.218 33 A C 2.456 180.075 177.584 0.059 0.000 1.181 33 A CA 2.084 54.171 52.037 0.083 0.000 0.627 33 A CB -1.249 17.784 19.000 0.055 0.000 0.818 33 A HN 0.596 nan 8.150 nan 0.000 0.445 34 A N -0.107 122.728 122.820 0.025 0.000 1.877 34 A HA -0.099 4.217 4.320 -0.007 0.000 0.216 34 A C 2.132 179.660 177.584 -0.093 0.000 1.186 34 A CA 1.575 53.598 52.037 -0.024 0.000 0.620 34 A CB -0.650 18.337 19.000 -0.021 0.000 0.822 34 A HN 0.507 nan 8.150 nan 0.000 0.443 35 I N -1.975 118.527 120.570 -0.113 0.000 2.208 35 I HA -0.237 3.929 4.170 -0.007 0.000 0.245 35 I C 1.577 177.343 176.117 -0.585 0.000 1.097 35 I CA 1.333 62.421 61.300 -0.355 0.000 1.363 35 I CB -0.274 37.540 38.000 -0.311 0.000 1.051 35 I HN 0.288 nan 8.210 nan 0.000 0.413 36 F N 1.112 120.982 119.950 -0.134 0.000 2.692 36 F HA 0.198 4.717 4.527 -0.013 0.000 0.303 36 F C 0.533 176.274 175.800 -0.097 0.000 1.114 36 F CA -0.205 57.729 58.000 -0.109 0.000 1.361 36 F CB -0.018 38.948 39.000 -0.056 0.000 1.063 36 F HN -0.076 nan 8.300 nan 0.000 0.550 37 R N -0.289 120.200 120.500 -0.019 0.000 3.333 37 R HA -0.225 4.111 4.340 -0.007 0.000 0.256 37 R C -0.342 175.969 176.300 0.018 0.000 1.010 37 R CA 0.801 56.887 56.100 -0.024 0.000 0.680 37 R CB -3.095 27.172 30.300 -0.055 0.000 1.102 37 R HN 0.514 nan 8.270 nan 0.000 0.440 38 C N -4.336 114.986 119.300 0.036 0.000 3.311 38 C HA 0.930 5.386 4.460 -0.007 0.000 0.366 38 C C 0.439 175.443 174.990 0.023 0.000 1.694 38 C CA -0.646 58.389 59.018 0.028 0.000 1.244 38 C CB 1.762 29.522 27.740 0.033 0.000 2.038 38 C HN 0.598 nan 8.230 nan 0.000 0.436 39 A N 0.290 123.119 122.820 0.015 0.000 2.279 39 A HA 0.652 4.968 4.320 -0.007 0.000 0.303 39 A C 1.148 178.744 177.584 0.019 0.000 1.108 39 A CA -0.609 51.437 52.037 0.016 0.000 0.830 39 A CB 0.375 19.380 19.000 0.009 0.000 1.106 39 A HN 0.907 nan 8.150 nan 0.000 0.493 40 R N 1.013 121.531 120.500 0.031 0.000 2.103 40 R HA -0.216 4.120 4.340 -0.007 0.000 0.242 40 R C 2.223 178.536 176.300 0.022 0.000 1.142 40 R CA 1.624 57.749 56.100 0.041 0.000 0.960 40 R CB -0.446 29.898 30.300 0.073 0.000 0.858 40 R HN 0.830 nan 8.270 nan 0.000 0.439 41 A N 1.453 124.281 122.820 0.015 0.000 1.978 41 A HA -0.199 4.117 4.320 -0.007 0.000 0.220 41 A C 1.460 179.036 177.584 -0.012 0.000 1.170 41 A CA 1.771 53.810 52.037 0.002 0.000 0.636 41 A CB -0.318 18.683 19.000 0.001 0.000 0.810 41 A HN 0.226 nan 8.150 nan 0.000 0.448 42 D N -0.519 119.872 120.400 -0.014 0.000 2.269 42 D HA -0.021 4.615 4.640 -0.007 0.000 0.208 42 D C 1.671 177.939 176.300 -0.053 0.000 0.963 42 D CA 0.870 54.853 54.000 -0.029 0.000 0.864 42 D CB 0.009 40.797 40.800 -0.020 0.000 0.936 42 D HN 0.501 nan 8.370 nan 0.000 0.505 43 L N 0.210 121.401 121.223 -0.054 0.000 2.470 43 L HA 0.097 4.433 4.340 -0.007 0.000 0.219 43 L C 0.670 177.483 176.870 -0.095 0.000 1.071 43 L CA -0.091 54.692 54.840 -0.095 0.000 0.850 43 L CB 0.549 42.549 42.059 -0.099 0.000 1.040 43 L HN -0.127 nan 8.230 nan 0.000 0.475 44 I N 1.888 122.428 120.570 -0.051 0.000 2.664 44 I HA 0.044 4.210 4.170 -0.007 0.000 0.284 44 I C 1.404 177.482 176.117 -0.065 0.000 1.154 44 I CA 1.034 62.308 61.300 -0.043 0.000 1.402 44 I CB -0.467 37.529 38.000 -0.008 0.000 1.395 44 I HN 0.438 nan 8.210 nan 0.000 0.545 45 G N 5.400 114.147 108.800 -0.088 0.000 2.143 45 G HA2 -0.281 3.674 3.960 -0.007 0.000 0.249 45 G HA3 -0.281 3.674 3.960 -0.007 0.000 0.249 45 G C 0.404 175.234 174.900 -0.117 0.000 0.981 45 G CA -0.116 44.929 45.100 -0.092 0.000 0.665 45 G HN 0.583 nan 8.290 nan 0.000 0.528 46 R N 0.973 121.381 120.500 -0.154 0.000 2.297 46 R HA 0.614 4.950 4.340 -0.007 0.000 0.308 46 R C 0.834 176.990 176.300 -0.240 0.000 1.029 46 R CA 0.337 56.331 56.100 -0.176 0.000 0.929 46 R CB 0.848 31.043 30.300 -0.174 0.000 1.046 46 R HN 0.298 nan 8.270 nan 0.000 0.461 47 S N 3.750 119.325 115.700 -0.208 0.000 2.552 47 S HA -0.025 4.440 4.470 -0.007 0.000 0.289 47 S C 0.934 175.412 174.600 -0.203 0.000 1.304 47 S CA -0.282 57.785 58.200 -0.222 0.000 1.063 47 S CB 0.151 63.207 63.200 -0.240 0.000 0.848 47 S HN 0.539 nan 8.310 nan 0.000 0.499 48 F N 2.587 122.478 119.950 -0.098 0.000 2.287 48 F HA -0.088 4.435 4.527 -0.006 0.000 0.301 48 F C 2.295 178.074 175.800 -0.036 0.000 1.069 48 F CA 1.591 59.573 58.000 -0.029 0.000 1.372 48 F CB -0.655 38.465 39.000 0.200 0.000 1.056 48 F HN 0.827 nan 8.300 nan 0.000 0.523 49 E N 0.639 120.637 120.200 -0.338 0.000 2.187 49 E HA -0.229 4.116 4.350 -0.007 0.000 0.199 49 E C 2.165 178.675 176.600 -0.150 0.000 1.004 49 E CA 1.803 57.762 56.400 -0.736 0.000 0.813 49 E CB -0.100 28.798 29.700 -1.336 0.000 0.736 49 E HN 0.348 nan 8.360 nan 0.000 0.468 50 V N -1.187 118.641 119.914 -0.144 0.000 2.970 50 V HA -0.113 4.002 4.120 -0.007 0.000 0.260 50 V C 1.947 178.010 176.094 -0.052 0.000 1.100 50 V CA 1.128 63.373 62.300 -0.091 0.000 1.122 50 V CB -0.464 31.290 31.823 -0.117 0.000 0.721 50 V HN 0.212 nan 8.190 nan 0.000 0.483 51 L N -1.894 119.280 121.223 -0.081 0.000 2.529 51 L HA 0.285 4.621 4.340 -0.007 0.000 0.223 51 L C 0.893 177.722 176.870 -0.067 0.000 1.113 51 L CA 0.063 54.790 54.840 -0.187 0.000 0.861 51 L CB -0.301 41.429 42.059 -0.548 0.000 1.012 51 L HN 0.291 nan 8.230 nan 0.000 0.461 52 Y N 0.150 120.473 120.300 0.037 0.000 2.316 52 Y HA 0.167 4.712 4.550 -0.008 0.000 0.324 52 Y C -1.209 174.710 175.900 0.032 0.000 1.267 52 Y CA -1.819 56.312 58.100 0.051 0.000 1.311 52 Y CB 0.077 38.593 38.460 0.094 0.000 1.267 52 Y HN -0.214 nan 8.280 nan 0.000 0.516 53 P HA -0.101 nan 4.420 nan 0.000 0.218 53 P C -0.572 176.782 177.300 0.090 0.000 1.149 53 P CA 1.521 64.675 63.100 0.090 0.000 0.817 53 P CB 0.306 32.031 31.700 0.040 0.000 0.785 54 S N -4.806 110.965 115.700 0.119 0.000 2.615 54 S HA 0.345 4.811 4.470 -0.007 0.000 0.269 54 S C 0.823 175.474 174.600 0.085 0.000 1.161 54 S CA -0.525 57.721 58.200 0.076 0.000 0.817 54 S CB 0.941 64.170 63.200 0.048 0.000 1.131 54 S HN -0.227 nan 8.310 nan 0.000 0.467 55 S N 0.869 116.598 115.700 0.049 0.000 2.383 55 S HA -0.112 4.353 4.470 -0.007 0.000 0.229 55 S C 1.127 175.777 174.600 0.084 0.000 1.030 55 S CA 1.775 60.014 58.200 0.064 0.000 1.002 55 S CB -0.674 62.544 63.200 0.031 0.000 0.829 55 S HN 0.770 nan 8.310 nan 0.000 0.467 56 D N 1.072 121.495 120.400 0.038 0.000 2.144 56 D HA -0.073 4.563 4.640 -0.007 0.000 0.199 56 D C 2.101 178.384 176.300 -0.028 0.000 0.984 56 D CA 0.826 54.830 54.000 0.006 0.000 0.834 56 D CB -0.235 40.567 40.800 0.004 0.000 0.955 56 D HN 0.285 nan 8.370 nan 0.000 0.465 57 E N -0.019 120.175 120.200 -0.009 0.000 2.072 57 E HA -0.138 4.207 4.350 -0.007 0.000 0.191 57 E C 2.018 178.453 176.600 -0.275 0.000 0.985 57 E CA 0.278 56.652 56.400 -0.043 0.000 0.801 57 E CB -0.485 29.266 29.700 0.086 0.000 0.750 57 E HN 0.338 nan 8.360 nan 0.000 0.452 58 F N 2.172 121.780 119.950 -0.571 0.000 2.126 58 F HA -0.264 4.263 4.527 -0.001 0.000 0.299 58 F C 2.475 177.939 175.800 -0.561 0.000 1.096 58 F CA 2.611 59.994 58.000 -1.028 0.000 1.255 58 F CB -0.505 38.162 39.000 -0.555 0.000 0.997 58 F HN 0.065 nan 8.300 nan 0.000 0.479 59 E N 1.271 121.256 120.200 -0.358 0.000 2.047 59 E HA -0.209 4.136 4.350 -0.007 0.000 0.191 59 E C 2.370 178.778 176.600 -0.320 0.000 0.987 59 E CA 1.427 57.608 56.400 -0.363 0.000 0.799 59 E CB -0.959 28.662 29.700 -0.133 0.000 0.752 59 E HN 0.566 nan 8.360 nan 0.000 0.449 60 R N -0.332 120.031 120.500 -0.227 0.000 2.073 60 R HA -0.011 4.324 4.340 -0.007 0.000 0.234 60 R C 2.523 178.720 176.300 -0.173 0.000 1.134 60 R CA 1.673 57.680 56.100 -0.155 0.000 0.952 60 R CB -0.433 29.814 30.300 -0.089 0.000 0.850 60 R HN 0.471 nan 8.270 nan 0.000 0.433 61 I N 0.270 120.705 120.570 -0.225 0.000 2.394 61 I HA -0.117 4.049 4.170 -0.007 0.000 0.251 61 I C 2.445 178.407 176.117 -0.258 0.000 1.136 61 I CA 1.120 62.320 61.300 -0.166 0.000 1.425 61 I CB -0.506 37.465 38.000 -0.048 0.000 1.079 61 I HN 0.410 nan 8.210 nan 0.000 0.425 62 G N 0.639 109.188 108.800 -0.419 0.000 2.440 62 G HA2 -0.239 3.716 3.960 -0.007 0.000 0.218 62 G HA3 -0.239 3.716 3.960 -0.007 0.000 0.218 62 G C 1.503 176.246 174.900 -0.260 0.000 1.154 62 G CA 0.606 45.459 45.100 -0.411 0.000 0.767 62 G HN 0.426 nan 8.290 nan 0.000 0.552 63 E N 0.119 120.191 120.200 -0.214 0.000 2.268 63 E HA -0.026 4.320 4.350 -0.007 0.000 0.195 63 E C 2.985 179.535 176.600 -0.082 0.000 0.995 63 E CA 0.793 57.116 56.400 -0.129 0.000 0.836 63 E CB -0.080 29.556 29.700 -0.106 0.000 0.763 63 E HN 0.490 nan 8.360 nan 0.000 0.491 64 R N 0.885 121.336 120.500 -0.081 0.000 2.100 64 R HA 0.048 4.384 4.340 -0.007 0.000 0.220 64 R C 1.914 178.209 176.300 -0.009 0.000 1.091 64 R CA 0.750 56.847 56.100 -0.004 0.000 0.986 64 R CB -1.043 29.287 30.300 0.049 0.000 0.888 64 R HN 0.085 nan 8.270 nan 0.000 0.444 65 I N 0.576 121.031 120.570 -0.191 0.000 2.202 65 I HA -0.236 3.930 4.170 -0.007 0.000 0.242 65 I C 2.555 178.581 176.117 -0.151 0.000 1.091 65 I CA 1.584 62.626 61.300 -0.430 0.000 1.368 65 I CB -0.198 37.475 38.000 -0.545 0.000 1.058 65 I HN 0.293 nan 8.210 nan 0.000 0.410 66 S N 1.234 116.875 115.700 -0.098 0.000 2.377 66 S HA -0.143 4.322 4.470 -0.007 0.000 0.224 66 S C -0.317 174.285 174.600 0.004 0.000 1.042 66 S CA 2.114 60.291 58.200 -0.038 0.000 1.086 66 S CB -1.515 61.657 63.200 -0.046 0.000 0.995 66 S HN 0.376 nan 8.310 nan 0.000 0.428 67 P HA 0.082 nan 4.420 nan 0.000 0.219 67 P C 0.717 178.056 177.300 0.065 0.000 1.150 67 P CA 0.664 63.779 63.100 0.025 0.000 0.814 67 P CB -0.248 31.466 31.700 0.022 0.000 0.787 71 A N 0.613 123.364 122.820 -0.115 0.000 1.930 71 A HA -0.119 4.196 4.320 -0.007 0.000 0.217 71 A C 1.845 179.172 177.584 -0.428 0.000 1.175 71 A CA 1.838 53.687 52.037 -0.314 0.000 0.627 71 A CB -0.602 18.116 19.000 -0.469 0.000 0.815 71 A HN 0.575 nan 8.150 nan 0.000 0.443 72 H N -2.732 116.350 119.070 0.020 0.000 2.885 72 H HA 0.263 4.815 4.556 -0.007 0.000 0.260 72 H C 1.667 176.996 175.328 0.001 0.000 0.985 72 H CA 0.711 56.765 56.048 0.010 0.000 1.210 72 H CB 0.486 30.255 29.762 0.012 0.000 1.466 72 H HN 0.625 nan 8.280 nan 0.000 0.493 73 G N 1.755 110.609 108.800 0.090 0.000 2.179 73 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.260 73 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.260 73 G C 0.377 175.290 174.900 0.021 0.000 0.977 73 G CA 0.710 45.833 45.100 0.039 0.000 0.641 73 G HN 0.730 nan 8.290 nan 0.000 0.533 74 S N -1.612 114.120 115.700 0.053 0.000 2.615 74 S HA 0.743 5.209 4.470 -0.007 0.000 0.269 74 S C -1.234 173.409 174.600 0.073 0.000 1.161 74 S CA -0.350 57.848 58.200 -0.004 0.000 0.817 74 S CB 2.649 65.821 63.200 -0.047 0.000 1.131 74 S HN 1.664 nan 8.310 nan 0.000 0.467 75 Y N 0.178 120.387 120.300 -0.152 0.000 2.479 75 Y HA 0.720 5.266 4.550 -0.007 0.000 0.338 75 Y C -1.176 174.643 175.900 -0.135 0.000 1.055 75 Y CA -0.013 58.025 58.100 -0.103 0.000 1.023 75 Y CB 1.786 40.209 38.460 -0.061 0.000 1.287 75 Y HN 1.357 nan 8.280 nan 0.000 0.447 76 A N 4.498 126.848 122.820 -0.784 0.000 2.520 76 A HA 0.736 5.052 4.320 -0.007 0.000 0.298 76 A C -1.837 175.326 177.584 -0.701 0.000 1.051 76 A CA -0.220 51.471 52.037 -0.577 0.000 0.690 76 A CB 1.465 20.308 19.000 -0.262 0.000 1.281 76 A HN 0.823 nan 8.150 nan 0.000 0.402 77 D N 0.177 120.319 120.400 -0.430 0.000 2.677 77 D HA 0.550 5.186 4.640 -0.007 0.000 0.298 77 D C -1.668 174.652 176.300 0.033 0.000 1.250 77 D CA -0.443 53.463 54.000 -0.158 0.000 0.888 77 D CB 0.737 41.499 40.800 -0.063 0.000 1.397 77 D HN 0.203 nan 8.370 nan 0.000 0.461 78 D N -0.279 120.227 120.400 0.177 0.000 2.362 78 D HA 0.542 5.178 4.640 -0.007 0.000 0.247 78 D C -0.120 176.366 176.300 0.310 0.000 1.050 78 D CA -0.452 53.728 54.000 0.300 0.000 0.839 78 D CB 1.843 42.855 40.800 0.354 0.000 1.283 78 D HN 0.488 nan 8.370 nan 0.000 0.477 79 R N 1.295 121.907 120.500 0.186 0.000 2.781 79 R HA 0.501 4.837 4.340 -0.007 0.000 0.269 79 R C -1.155 174.857 176.300 -0.479 0.000 1.025 79 R CA -0.592 55.452 56.100 -0.093 0.000 0.914 79 R CB 0.427 30.708 30.300 -0.033 0.000 1.236 79 R HN 0.357 nan 8.270 nan 0.000 0.465 83 R N 1.497 122.232 120.500 0.392 0.000 2.679 83 R HA 0.327 4.663 4.340 -0.007 0.000 0.269 83 R C 0.115 176.528 176.300 0.188 0.000 1.076 83 R CA -0.042 56.197 56.100 0.233 0.000 1.160 83 R CB 0.526 30.779 30.300 -0.078 0.000 1.054 83 R HN 0.635 nan 8.270 nan 0.000 0.507 84 A N 1.104 124.022 122.820 0.163 0.000 2.566 84 A HA 0.306 4.622 4.320 -0.007 0.000 0.245 84 A C 1.335 178.948 177.584 0.050 0.000 1.056 84 A CA 0.926 53.014 52.037 0.084 0.000 0.757 84 A CB -0.606 18.430 19.000 0.060 0.000 0.979 84 A HN 0.948 nan 8.150 nan 0.000 0.508 85 G N 0.981 109.806 108.800 0.041 0.000 2.194 85 G HA2 0.174 4.130 3.960 -0.007 0.000 0.236 85 G HA3 0.174 4.130 3.960 -0.007 0.000 0.236 85 G C 1.574 176.495 174.900 0.036 0.000 0.987 85 G CA 0.896 46.013 45.100 0.028 0.000 0.635 85 G HN 2.810 nan 8.290 nan 0.000 0.520 86 G N -0.387 108.447 108.800 0.056 0.000 2.213 86 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.226 86 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.226 86 G C 0.112 175.057 174.900 0.075 0.000 0.992 86 G CA 1.141 46.278 45.100 0.062 0.000 0.632 86 G HN 1.524 nan 8.290 nan 0.000 0.511 87 E N 1.071 121.313 120.200 0.070 0.000 2.417 87 E HA 0.376 4.722 4.350 -0.007 0.000 0.261 87 E C 0.493 177.189 176.600 0.160 0.000 1.000 87 E CA -0.300 56.148 56.400 0.080 0.000 0.919 87 E CB 0.108 29.830 29.700 0.037 0.000 0.955 87 E HN 0.412 nan 8.360 nan 0.000 0.455 88 L N 6.376 127.682 121.223 0.138 0.000 2.326 88 L HA 0.461 4.796 4.340 -0.007 0.000 0.278 88 L C -0.114 176.882 176.870 0.210 0.000 1.092 88 L CA -0.610 54.309 54.840 0.132 0.000 0.810 88 L CB 0.280 42.349 42.059 0.017 0.000 1.153 88 L HN 0.538 nan 8.230 nan 0.000 0.439 89 F N -0.487 119.408 119.950 -0.092 0.000 2.686 89 F HA 0.554 5.077 4.527 -0.007 0.000 0.311 89 F C -1.636 174.110 175.800 -0.089 0.000 1.128 89 F CA -1.403 56.574 58.000 -0.038 0.000 0.946 89 F CB 0.923 39.904 39.000 -0.031 0.000 1.336 89 F HN 0.199 nan 8.300 nan 0.000 0.457 90 W N 1.903 123.168 121.300 -0.059 0.000 2.365 90 W HA 0.597 5.254 4.660 -0.005 0.000 0.316 90 W C -0.643 175.797 176.519 -0.132 0.000 1.164 90 W CA -0.400 56.858 57.345 -0.144 0.000 1.204 90 W CB 1.618 31.073 29.460 -0.007 0.000 1.213 90 W HN 0.775 nan 8.180 nan 0.000 0.539 91 C N 5.020 124.333 119.300 0.022 0.000 2.535 91 C HA 0.356 4.811 4.460 -0.007 0.000 0.319 91 C C -0.390 174.717 174.990 0.195 0.000 1.171 91 C CA -0.699 58.377 59.018 0.096 0.000 1.394 91 C CB 0.197 27.877 27.740 -0.100 0.000 1.990 91 C HN 0.715 nan 8.230 nan 0.000 0.466 92 H N 4.264 123.410 119.070 0.127 0.000 2.527 92 H HA 0.629 5.181 4.556 -0.007 0.000 0.321 92 H C -1.199 174.143 175.328 0.024 0.000 1.087 92 H CA 0.098 56.191 56.048 0.074 0.000 1.337 92 H CB 1.273 31.067 29.762 0.054 0.000 1.440 92 H HN 0.561 nan 8.280 nan 0.000 0.490 93 V N 5.015 124.652 119.914 -0.462 0.000 2.588 93 V HA 0.238 4.354 4.120 -0.007 0.000 0.304 93 V C 0.122 175.961 176.094 -0.425 0.000 1.042 93 V CA -0.673 61.373 62.300 -0.424 0.000 0.877 93 V CB 1.875 33.514 31.823 -0.308 0.000 0.996 93 V HN 0.955 nan 8.190 nan 0.000 0.425 94 T N 1.019 115.386 114.554 -0.312 0.000 2.907 94 T HA 0.922 5.268 4.350 -0.007 0.000 0.292 94 T C -0.271 174.247 174.700 -0.304 0.000 1.043 94 T CA -0.399 61.558 62.100 -0.239 0.000 1.003 94 T CB 2.129 70.874 68.868 -0.205 0.000 1.084 94 T HN 1.199 nan 8.240 nan 0.000 0.483 95 G N 0.821 109.286 108.800 -0.559 0.000 2.733 95 G HA2 0.624 4.580 3.960 -0.007 0.000 0.297 95 G HA3 0.624 4.580 3.960 -0.007 0.000 0.297 95 G C -1.759 172.647 174.900 -0.824 0.000 1.422 95 G CA -1.049 43.245 45.100 -1.344 0.000 0.942 95 G HN 0.851 nan 8.290 nan 0.000 0.510 96 R N 0.990 121.074 120.500 -0.693 0.000 2.532 96 R HA 0.692 5.027 4.340 -0.007 0.000 0.297 96 R C -0.011 176.130 176.300 -0.266 0.000 0.984 96 R CA -0.567 55.320 56.100 -0.355 0.000 0.884 96 R CB 1.690 31.873 30.300 -0.196 0.000 1.182 96 R HN 0.825 nan 8.270 nan 0.000 0.442 97 A N 3.771 126.510 122.820 -0.135 0.000 2.371 97 A HA 0.150 4.466 4.320 -0.007 0.000 0.257 97 A C 0.810 178.389 177.584 -0.008 0.000 1.089 97 A CA -0.516 51.514 52.037 -0.012 0.000 0.794 97 A CB 0.632 19.656 19.000 0.040 0.000 1.029 97 A HN 0.865 nan 8.150 nan 0.000 0.488 98 L N 0.574 121.810 121.223 0.021 0.000 2.131 98 L HA -0.016 4.320 4.340 -0.007 0.000 0.210 98 L C 0.330 177.205 176.870 0.009 0.000 1.092 98 L CA 2.076 56.923 54.840 0.013 0.000 0.759 98 L CB -0.115 41.959 42.059 0.025 0.000 0.903 98 L HN 0.757 nan 8.230 nan 0.000 0.435 99 D N -1.530 118.881 120.400 0.018 0.000 2.620 99 D HA 0.142 4.778 4.640 -0.007 0.000 0.252 99 D C 1.014 177.324 176.300 0.016 0.000 1.207 99 D CA -0.449 53.559 54.000 0.014 0.000 0.884 99 D CB 1.395 42.205 40.800 0.016 0.000 1.262 99 D HN 0.264 nan 8.370 nan 0.000 0.552 100 R N 1.510 122.015 120.500 0.008 0.000 2.152 100 R HA -0.121 4.215 4.340 -0.007 0.000 0.232 100 R C 1.246 177.553 176.300 0.011 0.000 1.117 100 R CA 1.844 57.950 56.100 0.010 0.000 0.981 100 R CB -0.791 29.511 30.300 0.003 0.000 0.870 100 R HN 0.365 nan 8.270 nan 0.000 0.451 101 T N -2.574 111.985 114.554 0.007 0.000 3.160 101 T HA 0.245 4.591 4.350 -0.007 0.000 0.257 101 T C 0.859 175.567 174.700 0.013 0.000 1.147 101 T CA 0.312 62.416 62.100 0.006 0.000 1.064 101 T CB 0.336 69.204 68.868 0.001 0.000 0.949 101 T HN 0.330 nan 8.240 nan 0.000 0.526 102 A N 2.517 125.351 122.820 0.023 0.000 3.204 102 A HA 0.582 4.898 4.320 -0.007 0.000 0.327 102 A C -1.384 176.233 177.584 0.056 0.000 0.998 102 A CA -1.367 50.690 52.037 0.034 0.000 0.891 102 A CB 0.881 19.901 19.000 0.034 0.000 1.061 102 A HN 0.217 nan 8.150 nan 0.000 0.478 103 P HA -0.099 nan 4.420 nan 0.000 0.219 103 P C 0.867 178.260 177.300 0.154 0.000 1.150 103 P CA 0.946 64.096 63.100 0.082 0.000 0.814 103 P CB 0.274 32.005 31.700 0.051 0.000 0.787 104 L N -2.023 119.272 121.223 0.121 0.000 2.667 104 L HA 0.300 4.636 4.340 -0.007 0.000 0.232 104 L C 1.619 178.580 176.870 0.152 0.000 1.138 104 L CA -0.427 54.500 54.840 0.145 0.000 0.921 104 L CB -0.183 41.904 42.059 0.046 0.000 1.180 104 L HN -0.100 nan 8.230 nan 0.000 0.487 105 A N 0.622 123.524 122.820 0.137 0.000 3.037 105 A HA 0.669 4.984 4.320 -0.007 0.000 0.192 105 A C 0.783 178.466 177.584 0.165 0.000 2.048 105 A CA 0.213 52.322 52.037 0.120 0.000 0.928 105 A CB -0.321 18.726 19.000 0.078 0.000 1.895 105 A HN 0.169 nan 8.150 nan 0.000 0.777 106 A N -1.436 121.459 122.820 0.125 0.000 2.540 106 A HA 0.501 4.816 4.320 -0.007 0.000 0.239 106 A C 0.548 178.242 177.584 0.184 0.000 1.061 106 A CA 0.735 52.856 52.037 0.140 0.000 0.758 106 A CB -0.916 18.135 19.000 0.084 0.000 0.991 106 A HN 2.098 nan 8.150 nan 0.000 0.502 107 G N -0.747 108.210 108.800 0.261 0.000 2.600 107 G HA2 0.540 4.496 3.960 -0.007 0.000 0.293 107 G HA3 0.540 4.496 3.960 -0.007 0.000 0.293 107 G C -1.373 173.675 174.900 0.247 0.000 1.408 107 G CA 0.110 45.337 45.100 0.212 0.000 0.782 107 G HN 1.605 nan 8.290 nan 0.000 0.482 108 V N -0.063 119.872 119.914 0.035 0.000 2.417 108 V HA 0.842 4.958 4.120 -0.007 0.000 0.291 108 V C -1.533 174.486 176.094 -0.126 0.000 1.024 108 V CA -0.740 61.616 62.300 0.093 0.000 0.861 108 V CB 0.993 32.846 31.823 0.051 0.000 0.985 108 V HN 0.648 nan 8.190 nan 0.000 0.436 109 W N 3.669 125.096 121.300 0.211 0.000 2.819 109 W HA 0.732 5.390 4.660 -0.005 0.000 0.337 109 W C 0.015 176.608 176.519 0.123 0.000 1.077 109 W CA -0.460 56.959 57.345 0.124 0.000 1.226 109 W CB 2.349 31.946 29.460 0.228 0.000 1.419 109 W HN 0.710 nan 8.180 nan 0.000 0.502 110 T N -0.536 114.066 114.554 0.080 0.000 2.887 110 T HA 0.838 5.184 4.350 -0.007 0.000 0.288 110 T C -1.247 173.334 174.700 -0.197 0.000 1.021 110 T CA -0.655 61.498 62.100 0.089 0.000 1.000 110 T CB 1.321 70.219 68.868 0.050 0.000 1.034 110 T HN 0.175 nan 8.240 nan 0.000 0.467 111 F N 0.384 120.446 119.950 0.186 0.000 2.561 111 F HA 0.607 5.136 4.527 0.002 0.000 0.313 111 F C 0.035 175.942 175.800 0.178 0.000 1.126 111 F CA -0.782 57.338 58.000 0.200 0.000 0.918 111 F CB 2.457 41.632 39.000 0.292 0.000 1.199 111 F HN 0.790 nan 8.300 nan 0.000 0.444 112 E N 2.300 122.694 120.200 0.323 0.000 2.263 112 E HA 0.167 4.513 4.350 -0.007 0.000 0.268 112 E C -1.776 174.987 176.600 0.271 0.000 0.884 112 E CA -0.817 55.737 56.400 0.257 0.000 0.766 112 E CB 1.625 31.453 29.700 0.213 0.000 1.196 112 E HN 0.537 nan 8.360 nan 0.000 0.416 113 D N 4.277 124.815 120.400 0.230 0.000 2.383 113 D HA 0.065 4.701 4.640 -0.007 0.000 0.252 113 D C 0.476 176.902 176.300 0.209 0.000 1.166 113 D CA 0.107 54.267 54.000 0.267 0.000 0.879 113 D CB 0.943 41.794 40.800 0.084 0.000 1.164 113 D HN 0.531 nan 8.370 nan 0.000 0.462 114 L N 2.764 124.146 121.223 0.264 0.000 2.685 114 L HA 0.088 4.424 4.340 -0.007 0.000 0.233 114 L C 1.960 178.919 176.870 0.149 0.000 1.173 114 L CA -0.222 54.723 54.840 0.176 0.000 0.961 114 L CB 0.037 42.199 42.059 0.172 0.000 1.217 114 L HN 0.229 nan 8.230 nan 0.000 0.478 115 S N 0.673 116.473 115.700 0.167 0.000 2.368 115 S HA 0.026 4.491 4.470 -0.007 0.000 0.224 115 S C 1.305 175.941 174.600 0.060 0.000 1.029 115 S CA 0.719 58.992 58.200 0.123 0.000 0.988 115 S CB -0.019 63.240 63.200 0.099 0.000 0.838 115 S HN 0.475 nan 8.310 nan 0.000 0.462 116 A N 1.930 124.775 122.820 0.041 0.000 2.407 116 A HA 0.432 4.747 4.320 -0.007 0.000 0.248 116 A C 0.451 178.042 177.584 0.011 0.000 1.082 116 A CA -0.263 51.785 52.037 0.019 0.000 0.785 116 A CB -0.051 18.956 19.000 0.012 0.000 1.020 116 A HN 0.249 nan 8.150 nan 0.000 0.489 117 T N 2.943 117.498 114.554 0.002 0.000 2.908 117 T HA 0.106 4.452 4.350 -0.007 0.000 0.301 117 T C 0.587 175.281 174.700 -0.010 0.000 1.019 117 T CA 0.501 62.597 62.100 -0.008 0.000 1.152 117 T CB -0.079 68.784 68.868 -0.009 0.000 0.966 117 T HN 0.574 nan 8.240 nan 0.000 0.540 118 R N 2.479 122.968 120.500 -0.018 0.000 2.401 118 R HA 0.186 4.522 4.340 -0.007 0.000 0.299 118 R C 0.663 176.951 176.300 -0.019 0.000 1.064 118 R CA -0.377 55.710 56.100 -0.021 0.000 1.000 118 R CB 0.633 30.912 30.300 -0.034 0.000 0.973 118 R HN 0.511 nan 8.270 nan 0.000 0.438 119 R N 2.787 123.278 120.500 -0.015 0.000 2.298 119 R HA 0.171 4.507 4.340 -0.007 0.000 0.310 119 R C -0.939 175.350 176.300 -0.017 0.000 1.068 119 R CA -0.278 55.813 56.100 -0.014 0.000 0.957 119 R CB 0.780 31.074 30.300 -0.010 0.000 1.003 119 R HN 0.319 nan 8.270 nan 0.000 0.454 120 V N 4.725 124.628 119.914 -0.018 0.000 2.384 120 V HA 0.512 4.628 4.120 -0.007 0.000 0.287 120 V C 0.264 176.349 176.094 -0.015 0.000 1.020 120 V CA -0.549 61.740 62.300 -0.019 0.000 0.850 120 V CB 1.120 32.929 31.823 -0.022 0.000 0.987 120 V HN 1.004 nan 8.190 nan 0.000 0.436 121 A N 0.000 122.811 122.820 -0.015 0.000 2.254 121 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 121 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 121 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486