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 1z6m_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXDISVID ATKVNTETGL HIGESNAPVK XIEFINVRCP YCRKWFEESE DATA SEQUENCE ELLAQSVKSG KVERIIKLFD KEKESLQRGN VXHHYIDYSA PEQALSALHK DATA SEQUENCE XFATQDEWGN LTLEEVATYA EKNLGLKEQK DATLVSAVIA EANAAHIQFV DATA SEQUENCE PTIIIGEYIF DESVTEEELR GYIEK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.525 174.600 -0.125 0.000 1.055 -2 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 -2 S CB 0.000 63.103 63.200 -0.162 0.000 0.593 -1 N N 1.894 120.532 118.700 -0.103 0.000 2.671 -1 N HA 0.444 5.184 4.740 0.001 0.000 0.274 -1 N C -0.008 175.380 175.510 -0.204 0.000 1.188 -1 N CA -0.015 52.969 53.050 -0.110 0.000 1.065 -1 N CB -0.156 38.296 38.487 -0.058 0.000 1.415 -1 N HN 0.752 nan 8.380 nan 0.000 0.511 3 I N 0.463 121.049 120.570 0.028 0.000 2.423 3 I HA -0.169 4.002 4.170 0.001 0.000 0.254 3 I C 1.583 177.709 176.117 0.014 0.000 1.151 3 I CA 1.893 63.206 61.300 0.021 0.000 1.421 3 I CB -1.268 36.749 38.000 0.029 0.000 1.079 3 I HN 0.213 nan 8.210 nan 0.000 0.431 4 S N 1.988 117.696 115.700 0.014 0.000 2.428 4 S HA -0.076 4.394 4.470 0.001 0.000 0.230 4 S C 1.968 176.570 174.600 0.004 0.000 1.014 4 S CA 1.080 59.284 58.200 0.006 0.000 0.957 4 S CB -1.175 62.026 63.200 0.003 0.000 0.784 4 S HN 0.560 nan 8.310 nan 0.000 0.499 5 V N -0.706 119.213 119.914 0.009 0.000 3.052 5 V HA 0.410 4.531 4.120 0.001 0.000 0.254 5 V C 0.988 177.121 176.094 0.065 0.000 1.100 5 V CA -0.170 62.126 62.300 -0.006 0.000 1.112 5 V CB -0.933 30.871 31.823 -0.032 0.000 0.738 5 V HN 0.447 nan 8.190 nan 0.000 0.469 6 I N 2.692 123.301 120.570 0.066 0.000 2.618 6 I HA 0.161 4.332 4.170 0.001 0.000 0.284 6 I C 0.025 176.178 176.117 0.060 0.000 1.146 6 I CA 0.464 61.801 61.300 0.062 0.000 1.425 6 I CB 0.357 38.351 38.000 -0.010 0.000 1.383 6 I HN 0.187 nan 8.210 nan 0.000 0.562 7 D N 6.014 126.447 120.400 0.055 0.000 2.473 7 D HA 0.338 4.979 4.640 0.001 0.000 0.226 7 D C 0.645 176.913 176.300 -0.054 0.000 1.089 7 D CA -0.406 53.603 54.000 0.015 0.000 0.883 7 D CB 1.564 42.391 40.800 0.045 0.000 1.029 7 D HN 0.592 nan 8.370 nan 0.000 0.517 8 A N 2.637 125.431 122.820 -0.044 0.000 2.209 8 A HA -0.084 4.236 4.320 0.001 0.000 0.212 8 A C 1.891 179.455 177.584 -0.035 0.000 1.158 8 A CA 1.442 53.451 52.037 -0.045 0.000 0.742 8 A CB -0.499 18.472 19.000 -0.049 0.000 0.790 8 A HN 0.584 nan 8.150 nan 0.000 0.472 9 T N -3.371 111.162 114.554 -0.035 0.000 3.085 9 T HA 0.048 4.398 4.350 0.001 0.000 0.263 9 T C 1.313 175.992 174.700 -0.034 0.000 1.127 9 T CA 0.847 62.931 62.100 -0.027 0.000 1.103 9 T CB -0.058 68.797 68.868 -0.021 0.000 0.921 9 T HN 0.258 nan 8.240 nan 0.000 0.510 10 K N 1.734 122.100 120.400 -0.056 0.000 2.374 10 K HA 0.282 4.603 4.320 0.001 0.000 0.196 10 K C 0.955 177.524 176.600 -0.052 0.000 1.023 10 K CA 0.052 56.294 56.287 -0.074 0.000 1.103 10 K CB 0.455 32.869 32.500 -0.142 0.000 0.848 10 K HN 0.581 nan 8.250 nan 0.000 0.528 11 V N 0.619 120.522 119.914 -0.017 0.000 2.997 11 V HA 0.457 4.578 4.120 0.001 0.000 0.311 11 V C -0.274 175.830 176.094 0.017 0.000 1.066 11 V CA -1.086 61.240 62.300 0.043 0.000 1.039 11 V CB 1.121 33.019 31.823 0.125 0.000 1.081 11 V HN 0.341 nan 8.190 nan 0.000 0.467 12 N N -0.463 118.243 118.700 0.009 0.000 2.571 12 N HA 0.543 5.284 4.740 0.001 0.000 0.273 12 N C -0.083 175.415 175.510 -0.020 0.000 1.340 12 N CA -0.122 52.926 53.050 -0.004 0.000 0.789 12 N CB 1.669 40.153 38.487 -0.006 0.000 1.514 12 N HN 0.796 nan 8.380 nan 0.000 0.499 13 T N -3.581 110.977 114.554 0.007 0.000 3.223 13 T HA 0.294 4.644 4.350 0.001 0.000 0.259 13 T C 0.107 174.878 174.700 0.119 0.000 1.015 13 T CA -0.104 62.009 62.100 0.022 0.000 0.908 13 T CB -0.153 68.747 68.868 0.053 0.000 1.054 13 T HN 0.439 nan 8.240 nan 0.000 0.567 14 E N 1.730 121.979 120.200 0.082 0.000 2.152 14 E HA 0.115 4.466 4.350 0.001 0.000 0.195 14 E C 0.439 177.128 176.600 0.147 0.000 0.934 14 E CA 0.677 57.163 56.400 0.144 0.000 0.869 14 E CB -0.289 29.442 29.700 0.052 0.000 0.842 14 E HN 0.390 nan 8.360 nan 0.000 0.472 15 T N 1.444 116.001 114.554 0.005 0.000 2.814 15 T HA 0.495 4.846 4.350 0.001 0.000 0.297 15 T C 0.405 175.037 174.700 -0.114 0.000 0.956 15 T CA 0.562 62.632 62.100 -0.050 0.000 1.123 15 T CB 1.045 69.858 68.868 -0.091 0.000 0.902 15 T HN 0.413 nan 8.240 nan 0.000 0.528 16 G N 1.905 110.653 108.800 -0.086 0.000 2.331 16 G HA2 0.119 4.080 3.960 0.001 0.000 0.479 16 G HA3 0.119 4.080 3.960 0.001 0.000 0.479 16 G C -1.634 173.330 174.900 0.107 0.000 1.262 16 G CA -1.027 44.036 45.100 -0.061 0.000 1.029 16 G HN 0.792 nan 8.290 nan 0.000 0.487 17 L N 1.057 122.377 121.223 0.162 0.000 2.265 17 L HA 0.746 5.086 4.340 0.001 0.000 0.288 17 L C -0.097 176.779 176.870 0.010 0.000 1.058 17 L CA -0.787 54.173 54.840 0.200 0.000 0.809 17 L CB 0.209 42.333 42.059 0.108 0.000 1.179 17 L HN 0.583 nan 8.230 nan 0.000 0.429 18 H N 5.936 125.057 119.070 0.086 0.000 2.552 18 H HA 0.532 5.089 4.556 0.001 0.000 0.311 18 H C -0.565 174.792 175.328 0.049 0.000 1.071 18 H CA -0.382 55.700 56.048 0.056 0.000 1.307 18 H CB 0.903 30.692 29.762 0.044 0.000 1.416 18 H HN 0.402 nan 8.280 nan 0.000 0.464 19 I N 3.156 123.799 120.570 0.123 0.000 2.389 19 I HA 0.520 4.691 4.170 0.001 0.000 0.288 19 I C 0.952 177.118 176.117 0.083 0.000 0.999 19 I CA 0.037 61.390 61.300 0.088 0.000 1.129 19 I CB 0.759 38.795 38.000 0.059 0.000 1.288 19 I HN 0.894 nan 8.210 nan 0.000 0.444 20 G N 6.253 115.098 108.800 0.075 0.000 2.498 20 G HA2 -0.100 3.861 3.960 0.001 0.000 0.651 20 G HA3 -0.100 3.861 3.960 0.001 0.000 0.651 20 G C -0.798 174.141 174.900 0.065 0.000 1.284 20 G CA -0.956 44.182 45.100 0.063 0.000 0.950 20 G HN 0.553 nan 8.290 nan 0.000 0.511 21 E N 0.210 120.442 120.200 0.053 0.000 2.316 21 E HA 0.415 4.765 4.350 0.001 0.000 0.275 21 E C 1.182 177.813 176.600 0.052 0.000 1.029 21 E CA 0.225 56.651 56.400 0.044 0.000 0.871 21 E CB 1.078 30.799 29.700 0.035 0.000 1.022 21 E HN 0.417 nan 8.360 nan 0.000 0.418 22 S N 2.740 118.463 115.700 0.038 0.000 2.419 22 S HA -0.194 4.277 4.470 0.001 0.000 0.235 22 S C 1.378 176.001 174.600 0.037 0.000 1.019 22 S CA 1.608 59.829 58.200 0.035 0.000 0.982 22 S CB -0.288 62.910 63.200 -0.003 0.000 0.789 22 S HN 0.608 nan 8.310 nan 0.000 0.490 23 N N 1.577 120.295 118.700 0.031 0.000 2.398 23 N HA 0.256 4.996 4.740 0.001 0.000 0.188 23 N C 0.302 175.834 175.510 0.037 0.000 1.122 23 N CA 0.401 53.468 53.050 0.030 0.000 0.866 23 N CB -0.143 38.357 38.487 0.022 0.000 0.970 23 N HN 0.259 nan 8.380 nan 0.000 0.462 24 A N 1.794 124.640 122.820 0.044 0.000 2.546 24 A HA 0.133 4.453 4.320 0.001 0.000 0.243 24 A C -0.949 176.666 177.584 0.051 0.000 1.063 24 A CA -0.989 51.077 52.037 0.047 0.000 0.757 24 A CB 0.255 19.288 19.000 0.054 0.000 0.991 24 A HN 0.221 nan 8.150 nan 0.000 0.503 25 P HA -0.047 nan 4.420 nan 0.000 0.219 25 P C 0.265 177.603 177.300 0.063 0.000 1.150 25 P CA 0.908 64.039 63.100 0.051 0.000 0.814 25 P CB -0.064 31.664 31.700 0.047 0.000 0.787 26 V N 2.207 122.163 119.914 0.070 0.000 2.364 26 V HA 0.183 4.303 4.120 0.001 0.000 0.272 26 V C 0.712 176.859 176.094 0.088 0.000 1.036 26 V CA -0.260 62.092 62.300 0.087 0.000 0.880 26 V CB 0.997 32.877 31.823 0.096 0.000 0.991 26 V HN -0.015 nan 8.190 nan 0.000 0.460 30 E N 6.094 126.213 120.200 -0.134 0.000 2.235 30 E HA 0.433 4.784 4.350 0.001 0.000 0.252 30 E C -1.501 175.040 176.600 -0.100 0.000 0.886 30 E CA -0.601 55.770 56.400 -0.048 0.000 0.767 30 E CB 1.816 31.625 29.700 0.181 0.000 1.205 30 E HN 0.217 nan 8.360 nan 0.000 0.421 31 F N 4.346 124.288 119.950 -0.015 0.000 2.404 31 F HA 0.381 4.909 4.527 0.001 0.000 0.358 31 F C 0.533 176.431 175.800 0.163 0.000 1.120 31 F CA -0.603 57.439 58.000 0.070 0.000 1.144 31 F CB 0.394 39.425 39.000 0.053 0.000 1.133 31 F HN 0.343 nan 8.300 nan 0.000 0.495 32 I N 0.556 121.333 120.570 0.344 0.000 3.074 32 I HA 0.594 4.764 4.170 0.001 0.000 0.310 32 I C -1.417 174.910 176.117 0.351 0.000 1.153 32 I CA -0.973 60.537 61.300 0.349 0.000 0.993 32 I CB 2.486 40.717 38.000 0.385 0.000 1.237 32 I HN 0.377 nan 8.210 nan 0.000 0.443 33 N N 2.757 121.681 118.700 0.373 0.000 2.346 33 N HA 0.328 5.069 4.740 0.001 0.000 0.289 33 N C 0.193 175.931 175.510 0.379 0.000 1.027 33 N CA -0.520 52.793 53.050 0.437 0.000 0.864 33 N CB 2.772 41.417 38.487 0.262 0.000 1.370 33 N HN 0.637 nan 8.380 nan 0.000 0.481 34 V N 3.373 123.502 119.914 0.358 0.000 3.141 34 V HA 0.011 4.132 4.120 0.001 0.000 0.265 34 V C 2.276 178.456 176.094 0.144 0.000 1.126 34 V CA 0.884 63.138 62.300 -0.077 0.000 1.141 34 V CB -0.637 31.003 31.823 -0.305 0.000 0.743 34 V HN 0.611 nan 8.190 nan 0.000 0.492 35 R N 0.025 120.670 120.500 0.242 0.000 2.276 35 R HA 0.063 4.403 4.340 0.001 0.000 0.196 35 R C 0.853 177.217 176.300 0.106 0.000 0.961 35 R CA 0.191 56.368 56.100 0.128 0.000 1.024 35 R CB -0.331 30.021 30.300 0.087 0.000 0.940 35 R HN 0.551 nan 8.270 nan 0.000 0.480 36 C N 3.035 122.475 119.300 0.233 0.000 2.576 36 C HA 0.267 4.727 4.460 0.001 0.000 0.401 36 C C -0.920 174.238 174.990 0.280 0.000 1.314 36 C CA -1.864 57.309 59.018 0.259 0.000 1.855 36 C CB 1.076 28.994 27.740 0.297 0.000 2.537 36 C HN 0.286 nan 8.230 nan 0.000 0.578 37 P HA -0.067 nan 4.420 nan 0.000 0.225 37 P C 0.668 177.977 177.300 0.016 0.000 1.156 37 P CA 1.479 64.606 63.100 0.045 0.000 0.787 37 P CB -0.013 31.628 31.700 -0.098 0.000 0.802 38 Y N -0.310 120.053 120.300 0.106 0.000 2.263 38 Y HA -0.093 4.457 4.550 0.001 0.000 0.292 38 Y C 2.868 178.875 175.900 0.178 0.000 1.130 38 Y CA 0.816 58.989 58.100 0.122 0.000 1.179 38 Y CB -1.636 36.890 38.460 0.109 0.000 0.998 38 Y HN 0.012 nan 8.280 nan 0.000 0.532 39 C N -0.154 119.373 119.300 0.378 0.000 2.425 39 C HA -0.156 4.305 4.460 0.001 0.000 0.277 39 C C 2.820 177.830 174.990 0.033 0.000 1.280 39 C CA 0.989 60.225 59.018 0.362 0.000 1.744 39 C CB -1.026 26.997 27.740 0.471 0.000 1.989 39 C HN 0.500 nan 8.230 nan 0.000 0.491 40 R N 1.565 122.010 120.500 -0.092 0.000 2.083 40 R HA -0.213 4.128 4.340 0.001 0.000 0.237 40 R C 2.263 178.443 176.300 -0.200 0.000 1.137 40 R CA 2.050 57.893 56.100 -0.427 0.000 0.951 40 R CB -0.358 29.923 30.300 -0.033 0.000 0.851 40 R HN 0.575 nan 8.270 nan 0.000 0.434 41 K N 0.144 120.534 120.400 -0.017 0.000 2.026 41 K HA -0.215 4.106 4.320 0.001 0.000 0.208 41 K C 2.064 178.730 176.600 0.110 0.000 1.048 41 K CA 1.686 57.993 56.287 0.034 0.000 0.929 41 K CB -0.574 31.960 32.500 0.057 0.000 0.713 41 K HN 0.466 nan 8.250 nan 0.000 0.439 42 W N 0.720 122.057 121.300 0.061 0.000 2.318 42 W HA -0.297 4.364 4.660 0.001 0.000 0.313 42 W C 1.363 177.947 176.519 0.107 0.000 1.221 42 W CA 1.200 58.618 57.345 0.122 0.000 1.266 42 W CB -0.491 29.087 29.460 0.196 0.000 1.150 42 W HN 0.088 nan 8.180 nan 0.000 0.496 43 F N 2.117 121.785 119.950 -0.470 0.000 2.134 43 F HA -0.239 4.288 4.527 0.001 0.000 0.299 43 F C 2.602 178.147 175.800 -0.425 0.000 1.097 43 F CA 2.651 60.301 58.000 -0.583 0.000 1.264 43 F CB -0.849 37.808 39.000 -0.571 0.000 1.001 43 F HN 0.058 nan 8.300 nan 0.000 0.479 44 E N 0.609 120.714 120.200 -0.158 0.000 2.072 44 E HA -0.229 4.122 4.350 0.001 0.000 0.190 44 E C 1.744 178.235 176.600 -0.182 0.000 0.982 44 E CA 1.636 57.948 56.400 -0.147 0.000 0.803 44 E CB -1.180 28.467 29.700 -0.088 0.000 0.755 44 E HN 0.615 nan 8.360 nan 0.000 0.453 45 E N 1.100 121.199 120.200 -0.168 0.000 2.274 45 E HA -0.119 4.232 4.350 0.001 0.000 0.194 45 E C 1.545 178.024 176.600 -0.202 0.000 0.996 45 E CA 1.291 57.615 56.400 -0.128 0.000 0.840 45 E CB -0.154 29.528 29.700 -0.031 0.000 0.772 45 E HN 0.351 nan 8.360 nan 0.000 0.491 46 S N -0.196 115.263 115.700 -0.401 0.000 2.556 46 S HA 0.043 4.513 4.470 0.001 0.000 0.216 46 S C 1.707 176.062 174.600 -0.408 0.000 0.970 46 S CA 0.112 58.020 58.200 -0.486 0.000 0.912 46 S CB 0.399 62.975 63.200 -1.040 0.000 0.790 46 S HN 0.329 nan 8.310 nan 0.000 0.504 47 E N 1.854 121.835 120.200 -0.364 0.000 2.049 47 E HA -0.256 4.094 4.350 0.001 0.000 0.198 47 E C 1.763 178.247 176.600 -0.194 0.000 1.007 47 E CA 1.817 58.039 56.400 -0.297 0.000 0.809 47 E CB -0.169 29.371 29.700 -0.267 0.000 0.749 47 E HN 0.754 nan 8.360 nan 0.000 0.450 48 E N 0.446 120.554 120.200 -0.153 0.000 2.047 48 E HA -0.156 4.194 4.350 0.001 0.000 0.191 48 E C 2.289 178.838 176.600 -0.085 0.000 0.987 48 E CA 0.863 57.201 56.400 -0.102 0.000 0.799 48 E CB -0.133 29.517 29.700 -0.083 0.000 0.752 48 E HN 0.279 nan 8.360 nan 0.000 0.449 49 L N 0.951 122.118 121.223 -0.093 0.000 2.012 49 L HA -0.208 4.132 4.340 0.001 0.000 0.210 49 L C 2.186 179.023 176.870 -0.056 0.000 1.073 49 L CA 1.189 55.990 54.840 -0.065 0.000 0.748 49 L CB -0.069 41.955 42.059 -0.060 0.000 0.891 49 L HN 0.176 nan 8.230 nan 0.000 0.431 50 L N -0.732 120.436 121.223 -0.092 0.000 2.093 50 L HA -0.158 4.182 4.340 0.001 0.000 0.208 50 L C 2.816 179.659 176.870 -0.045 0.000 1.085 50 L CA 0.946 55.746 54.840 -0.066 0.000 0.755 50 L CB -0.906 41.077 42.059 -0.128 0.000 0.904 50 L HN 0.329 nan 8.230 nan 0.000 0.435 51 A N -0.162 122.624 122.820 -0.057 0.000 1.902 51 A HA -0.291 4.029 4.320 0.001 0.000 0.217 51 A C 2.288 179.865 177.584 -0.013 0.000 1.181 51 A CA 1.958 53.979 52.037 -0.025 0.000 0.623 51 A CB -0.567 18.417 19.000 -0.026 0.000 0.818 51 A HN 0.487 nan 8.150 nan 0.000 0.443 52 Q N -0.304 119.484 119.800 -0.019 0.000 2.079 52 Q HA -0.127 4.213 4.340 0.001 0.000 0.200 52 Q C 2.165 178.165 176.000 0.000 0.000 0.974 52 Q CA 1.776 57.574 55.803 -0.010 0.000 0.840 52 Q CB -0.132 28.597 28.738 -0.015 0.000 0.898 52 Q HN 0.597 nan 8.270 nan 0.000 0.430 53 S N -0.292 115.410 115.700 0.003 0.000 2.382 53 S HA -0.113 4.358 4.470 0.001 0.000 0.228 53 S C 1.918 176.533 174.600 0.025 0.000 1.027 53 S CA 1.191 59.402 58.200 0.018 0.000 0.991 53 S CB -0.139 63.078 63.200 0.029 0.000 0.823 53 S HN 0.235 nan 8.310 nan 0.000 0.469 54 V N 1.844 121.772 119.914 0.022 0.000 2.307 54 V HA -0.125 3.995 4.120 0.001 0.000 0.245 54 V C 2.431 178.540 176.094 0.025 0.000 1.045 54 V CA 1.774 64.091 62.300 0.029 0.000 1.024 54 V CB -0.486 31.354 31.823 0.027 0.000 0.651 54 V HN 0.326 nan 8.190 nan 0.000 0.449 55 K N 1.572 121.983 120.400 0.018 0.000 2.097 55 K HA -0.145 4.176 4.320 0.001 0.000 0.206 55 K C 2.175 178.785 176.600 0.016 0.000 1.049 55 K CA 1.936 58.233 56.287 0.016 0.000 0.933 55 K CB -0.591 31.916 32.500 0.011 0.000 0.717 55 K HN 0.584 nan 8.250 nan 0.000 0.442 56 S N -1.341 114.368 115.700 0.015 0.000 2.561 56 S HA 0.109 4.580 4.470 0.001 0.000 0.225 56 S C 1.432 176.043 174.600 0.019 0.000 0.977 56 S CA 0.590 58.799 58.200 0.015 0.000 0.926 56 S CB -0.363 62.845 63.200 0.012 0.000 0.769 56 S HN 0.575 nan 8.310 nan 0.000 0.533 57 G N 1.210 110.025 108.800 0.024 0.000 2.176 57 G HA2 -0.343 3.617 3.960 0.001 0.000 0.253 57 G HA3 -0.343 3.617 3.960 0.001 0.000 0.253 57 G C 0.749 175.669 174.900 0.033 0.000 0.979 57 G CA 0.578 45.695 45.100 0.028 0.000 0.641 57 G HN 0.602 nan 8.290 nan 0.000 0.530 58 K N -0.049 120.371 120.400 0.034 0.000 2.116 58 K HA 0.377 4.698 4.320 0.001 0.000 0.203 58 K C 0.927 177.558 176.600 0.052 0.000 1.052 58 K CA 1.505 57.816 56.287 0.040 0.000 0.952 58 K CB 0.167 32.688 32.500 0.036 0.000 0.729 58 K HN 0.418 nan 8.250 nan 0.000 0.446 59 V N 1.469 121.416 119.914 0.055 0.000 2.604 59 V HA 0.318 4.438 4.120 0.001 0.000 0.305 59 V C -1.002 175.133 176.094 0.067 0.000 1.043 59 V CA -0.984 61.358 62.300 0.069 0.000 0.888 59 V CB 1.623 33.493 31.823 0.079 0.000 0.995 59 V HN 0.218 nan 8.190 nan 0.000 0.429 60 E N 4.148 124.393 120.200 0.075 0.000 2.158 60 E HA 0.515 4.865 4.350 0.001 0.000 0.271 60 E C -0.708 175.935 176.600 0.072 0.000 0.911 60 E CA -0.793 55.655 56.400 0.079 0.000 0.767 60 E CB 1.250 31.008 29.700 0.096 0.000 1.120 60 E HN 0.567 nan 8.360 nan 0.000 0.405 61 R N 3.697 124.235 120.500 0.063 0.000 2.368 61 R HA 0.402 4.742 4.340 0.001 0.000 0.302 61 R C -0.340 175.943 176.300 -0.028 0.000 1.002 61 R CA -0.672 55.456 56.100 0.048 0.000 0.929 61 R CB 1.014 31.356 30.300 0.071 0.000 1.073 61 R HN 0.455 nan 8.270 nan 0.000 0.464 62 I N 5.122 125.639 120.570 -0.089 0.000 2.405 62 I HA 0.288 4.458 4.170 0.001 0.000 0.280 62 I C -0.112 175.895 176.117 -0.182 0.000 1.027 62 I CA -0.552 60.597 61.300 -0.253 0.000 1.161 62 I CB 0.823 38.647 38.000 -0.293 0.000 1.300 62 I HN 0.556 nan 8.210 nan 0.000 0.463 63 I N 6.061 126.563 120.570 -0.113 0.000 2.304 63 I HA 0.229 4.400 4.170 0.001 0.000 0.291 63 I C 0.408 176.464 176.117 -0.103 0.000 1.018 63 I CA -0.373 60.912 61.300 -0.026 0.000 1.260 63 I CB 0.712 38.786 38.000 0.123 0.000 1.390 63 I HN 0.330 nan 8.210 nan 0.000 0.475 64 K N 7.717 127.982 120.400 -0.226 0.000 2.334 64 K HA 0.469 4.790 4.320 0.001 0.000 0.265 64 K C -0.875 175.639 176.600 -0.144 0.000 1.039 64 K CA -0.487 55.614 56.287 -0.310 0.000 0.920 64 K CB 1.261 33.271 32.500 -0.817 0.000 1.160 64 K HN 0.522 nan 8.250 nan 0.000 0.451 65 L N 4.462 125.617 121.223 -0.113 0.000 2.342 65 L HA 0.219 4.559 4.340 0.001 0.000 0.285 65 L C -0.275 176.577 176.870 -0.031 0.000 1.095 65 L CA -0.462 54.197 54.840 -0.302 0.000 0.843 65 L CB -0.151 41.529 42.059 -0.631 0.000 1.201 65 L HN 0.453 nan 8.230 nan 0.000 0.445 66 F N 3.969 123.930 119.950 0.019 0.000 2.335 66 F HA 0.283 4.810 4.527 0.001 0.000 0.365 66 F C 0.269 176.246 175.800 0.295 0.000 1.122 66 F CA -1.512 56.602 58.000 0.191 0.000 1.151 66 F CB 0.271 39.421 39.000 0.250 0.000 1.282 66 F HN 0.405 nan 8.300 nan 0.000 0.513 67 D N 5.990 126.729 120.400 0.566 0.000 2.425 67 D HA 0.180 4.821 4.640 0.001 0.000 0.247 67 D C 0.115 176.475 176.300 0.101 0.000 1.147 67 D CA 0.422 54.617 54.000 0.325 0.000 0.879 67 D CB 0.851 41.839 40.800 0.314 0.000 1.179 67 D HN 0.272 nan 8.370 nan 0.000 0.456 68 K N 1.704 122.072 120.400 -0.053 0.000 2.350 68 K HA 0.268 4.588 4.320 0.001 0.000 0.241 68 K C 0.868 177.418 176.600 -0.084 0.000 0.994 68 K CA -0.717 55.454 56.287 -0.194 0.000 0.839 68 K CB 1.763 34.090 32.500 -0.287 0.000 1.244 68 K HN 0.191 nan 8.250 nan 0.000 0.443 69 E N 0.876 121.022 120.200 -0.089 0.000 2.170 69 E HA -0.044 4.306 4.350 0.001 0.000 0.191 69 E C 0.274 176.854 176.600 -0.032 0.000 0.981 69 E CA 0.448 56.824 56.400 -0.040 0.000 0.830 69 E CB 0.251 29.930 29.700 -0.035 0.000 0.775 69 E HN 0.374 nan 8.360 nan 0.000 0.470 70 K N 2.118 122.491 120.400 -0.045 0.000 2.511 70 K HA -0.105 4.216 4.320 0.001 0.000 0.280 70 K C 1.087 177.678 176.600 -0.014 0.000 1.008 70 K CA 0.195 56.468 56.287 -0.023 0.000 1.050 70 K CB 0.658 33.147 32.500 -0.019 0.000 0.889 70 K HN -0.079 nan 8.250 nan 0.000 0.484 71 E N 2.312 122.509 120.200 -0.005 0.000 2.070 71 E HA -0.272 4.078 4.350 0.001 0.000 0.197 71 E C 1.597 178.196 176.600 -0.002 0.000 1.004 71 E CA 1.900 58.299 56.400 -0.001 0.000 0.805 71 E CB -0.059 29.642 29.700 0.001 0.000 0.744 71 E HN 0.740 nan 8.360 nan 0.000 0.451 72 S N -0.142 115.556 115.700 -0.003 0.000 2.359 72 S HA -0.128 4.342 4.470 0.001 0.000 0.224 72 S C 1.919 176.517 174.600 -0.003 0.000 1.035 72 S CA 1.160 59.355 58.200 -0.008 0.000 1.018 72 S CB -0.253 62.943 63.200 -0.006 0.000 0.876 72 S HN 0.325 nan 8.310 nan 0.000 0.448 73 L N 0.994 122.215 121.223 -0.004 0.000 2.376 73 L HA -0.040 4.300 4.340 0.001 0.000 0.219 73 L C 2.617 179.470 176.870 -0.029 0.000 1.133 73 L CA 0.701 55.536 54.840 -0.008 0.000 0.816 73 L CB -0.543 41.504 42.059 -0.019 0.000 0.933 73 L HN 0.431 nan 8.230 nan 0.000 0.449 74 Q N 0.022 119.811 119.800 -0.019 0.000 2.234 74 Q HA -0.222 4.119 4.340 0.001 0.000 0.206 74 Q C 2.232 178.218 176.000 -0.023 0.000 0.980 74 Q CA 1.293 57.084 55.803 -0.021 0.000 0.869 74 Q CB -0.065 28.674 28.738 0.001 0.000 0.912 74 Q HN 0.406 nan 8.270 nan 0.000 0.436 75 R N -0.042 120.472 120.500 0.023 0.000 2.081 75 R HA -0.116 4.225 4.340 0.001 0.000 0.235 75 R C 2.323 178.672 176.300 0.082 0.000 1.131 75 R CA 1.443 57.601 56.100 0.097 0.000 0.960 75 R CB -0.775 29.638 30.300 0.189 0.000 0.856 75 R HN 0.366 nan 8.270 nan 0.000 0.436 76 G N 0.663 109.493 108.800 0.051 0.000 2.422 76 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 76 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 76 G C 1.074 175.560 174.900 -0.690 0.000 1.146 76 G CA 0.816 45.803 45.100 -0.187 0.000 0.769 76 G HN 0.260 nan 8.290 nan 0.000 0.547 77 N N 0.588 118.991 118.700 -0.495 0.000 2.094 77 N HA -0.088 4.653 4.740 0.001 0.000 0.191 77 N C 1.485 176.578 175.510 -0.694 0.000 1.023 77 N CA 0.558 53.305 53.050 -0.505 0.000 0.857 77 N CB -0.735 37.663 38.487 -0.149 0.000 1.013 77 N HN 0.224 nan 8.380 nan 0.000 0.426 81 H N -0.240 118.935 119.070 0.175 0.000 2.539 81 H HA 0.062 4.618 4.556 0.001 0.000 0.267 81 H C 0.357 175.588 175.328 -0.162 0.000 0.982 81 H CA 0.392 56.454 56.048 0.024 0.000 1.146 81 H CB 0.394 30.128 29.762 -0.047 0.000 1.382 81 H HN 0.326 nan 8.280 nan 0.000 0.577 82 Y N 0.298 120.626 120.300 0.046 0.000 2.555 82 Y HA 0.153 4.703 4.550 0.001 0.000 0.259 82 Y C 0.298 176.162 175.900 -0.061 0.000 1.179 82 Y CA -0.393 57.696 58.100 -0.020 0.000 1.230 82 Y CB 0.658 39.069 38.460 -0.082 0.000 1.146 82 Y HN 0.142 nan 8.280 nan 0.000 0.526 83 I N 1.314 121.893 120.570 0.015 0.000 2.371 83 I HA 0.023 4.194 4.170 0.001 0.000 0.290 83 I C -0.060 175.928 176.117 -0.215 0.000 1.028 83 I CA -0.247 60.949 61.300 -0.174 0.000 1.345 83 I CB 0.801 38.585 38.000 -0.361 0.000 1.407 83 I HN 0.089 nan 8.210 nan 0.000 0.501 84 D N 6.387 126.680 120.400 -0.179 0.000 2.453 84 D HA 0.057 4.697 4.640 0.001 0.000 0.223 84 D C 0.747 176.976 176.300 -0.119 0.000 1.183 84 D CA -0.160 53.789 54.000 -0.085 0.000 0.933 84 D CB 0.252 41.030 40.800 -0.036 0.000 1.038 84 D HN 0.304 nan 8.370 nan 0.000 0.513 85 Y N 1.201 121.509 120.300 0.014 0.000 2.497 85 Y HA -0.162 4.389 4.550 0.001 0.000 0.292 85 Y C 2.587 178.500 175.900 0.020 0.000 1.137 85 Y CA 1.032 59.144 58.100 0.021 0.000 1.285 85 Y CB 0.027 38.499 38.460 0.020 0.000 0.991 85 Y HN 0.411 nan 8.280 nan 0.000 0.556 86 S N -0.516 115.259 115.700 0.125 0.000 2.522 86 S HA 0.184 4.654 4.470 0.001 0.000 0.227 86 S C 1.062 175.690 174.600 0.046 0.000 0.986 86 S CA 0.239 58.484 58.200 0.075 0.000 0.929 86 S CB -0.033 63.199 63.200 0.052 0.000 0.769 86 S HN 0.187 nan 8.310 nan 0.000 0.529 87 A N 1.716 124.554 122.820 0.029 0.000 3.030 87 A HA 0.687 5.008 4.320 0.001 0.000 0.335 87 A C -2.102 175.484 177.584 0.003 0.000 1.089 87 A CA -1.385 50.660 52.037 0.014 0.000 0.807 87 A CB 0.871 19.874 19.000 0.005 0.000 1.099 87 A HN 0.215 nan 8.150 nan 0.000 0.474 88 P HA -0.215 nan 4.420 nan 0.000 0.215 88 P C 1.615 178.919 177.300 0.007 0.000 1.153 88 P CA 1.695 64.808 63.100 0.022 0.000 0.853 88 P CB 0.302 32.041 31.700 0.065 0.000 0.788 89 E N 0.883 121.093 120.200 0.016 0.000 2.077 89 E HA -0.270 4.081 4.350 0.001 0.000 0.193 89 E C 2.077 178.680 176.600 0.005 0.000 0.989 89 E CA 1.485 57.895 56.400 0.016 0.000 0.800 89 E CB -1.317 28.398 29.700 0.024 0.000 0.746 89 E HN 0.380 nan 8.360 nan 0.000 0.452 90 Q N 0.880 120.680 119.800 -0.001 0.000 2.119 90 Q HA -0.062 4.278 4.340 0.001 0.000 0.201 90 Q C 2.172 178.153 176.000 -0.032 0.000 0.972 90 Q CA 1.615 57.413 55.803 -0.007 0.000 0.847 90 Q CB -0.167 28.567 28.738 -0.006 0.000 0.903 90 Q HN 0.342 nan 8.270 nan 0.000 0.433 91 A N 0.889 123.675 122.820 -0.058 0.000 1.898 91 A HA -0.159 4.162 4.320 0.001 0.000 0.216 91 A C 1.986 179.513 177.584 -0.095 0.000 1.181 91 A CA 1.244 53.217 52.037 -0.107 0.000 0.620 91 A CB -0.690 18.204 19.000 -0.177 0.000 0.819 91 A HN 0.485 nan 8.150 nan 0.000 0.442 92 L N 0.082 121.260 121.223 -0.076 0.000 2.046 92 L HA -0.095 4.246 4.340 0.001 0.000 0.208 92 L C 2.481 179.214 176.870 -0.228 0.000 1.077 92 L CA 2.531 57.295 54.840 -0.127 0.000 0.747 92 L CB -0.673 41.330 42.059 -0.093 0.000 0.896 92 L HN 0.293 nan 8.230 nan 0.000 0.432 93 S N -0.169 115.486 115.700 -0.075 0.000 2.382 93 S HA -0.133 4.337 4.470 0.001 0.000 0.228 93 S C 2.107 176.731 174.600 0.040 0.000 1.027 93 S CA 1.033 59.252 58.200 0.032 0.000 0.991 93 S CB -0.608 62.633 63.200 0.069 0.000 0.823 93 S HN 0.664 nan 8.310 nan 0.000 0.469 94 A N 1.641 124.454 122.820 -0.013 0.000 1.902 94 A HA -0.023 4.298 4.320 0.001 0.000 0.217 94 A C 2.118 179.681 177.584 -0.034 0.000 1.181 94 A CA 1.167 53.190 52.037 -0.023 0.000 0.623 94 A CB -0.783 18.183 19.000 -0.056 0.000 0.818 94 A HN 0.447 nan 8.150 nan 0.000 0.443 95 L N -1.436 119.743 121.223 -0.072 0.000 2.042 95 L HA -0.258 4.083 4.340 0.001 0.000 0.210 95 L C 2.554 179.494 176.870 0.117 0.000 1.076 95 L CA 1.859 56.638 54.840 -0.103 0.000 0.749 95 L CB -0.827 41.181 42.059 -0.085 0.000 0.893 95 L HN 0.560 nan 8.230 nan 0.000 0.432 96 H N -0.813 118.411 119.070 0.257 0.000 2.352 96 H HA -0.078 4.479 4.556 0.001 0.000 0.299 96 H C 0.961 176.429 175.328 0.234 0.000 1.097 96 H CA 0.305 56.543 56.048 0.317 0.000 1.311 96 H CB 0.155 30.064 29.762 0.244 0.000 1.377 96 H HN 0.090 nan 8.280 nan 0.000 0.504 100 A N 0.117 123.144 122.820 0.345 0.000 2.019 100 A HA -0.117 4.204 4.320 0.001 0.000 0.219 100 A C 1.765 179.453 177.584 0.173 0.000 1.164 100 A CA 2.258 54.424 52.037 0.216 0.000 0.644 100 A CB -1.047 18.064 19.000 0.185 0.000 0.805 100 A HN 0.414 nan 8.150 nan 0.000 0.449 101 T N -3.448 111.249 114.554 0.240 0.000 3.134 101 T HA 0.175 4.525 4.350 0.001 0.000 0.260 101 T C 1.375 176.012 174.700 -0.104 0.000 1.027 101 T CA 0.476 62.698 62.100 0.203 0.000 0.913 101 T CB 0.202 69.336 68.868 0.443 0.000 1.046 101 T HN 0.504 nan 8.240 nan 0.000 0.553 102 Q N 1.432 121.116 119.800 -0.194 0.000 2.152 102 Q HA -0.206 4.135 4.340 0.001 0.000 0.206 102 Q C 1.234 176.696 176.000 -0.897 0.000 0.985 102 Q CA 2.009 57.358 55.803 -0.758 0.000 0.863 102 Q CB -0.146 28.422 28.738 -0.284 0.000 0.904 102 Q HN 0.534 nan 8.270 nan 0.000 0.422 103 D N -0.239 119.889 120.400 -0.454 0.000 2.269 103 D HA -0.100 4.540 4.640 0.001 0.000 0.208 103 D C 1.338 177.435 176.300 -0.340 0.000 0.963 103 D CA 0.751 54.541 54.000 -0.350 0.000 0.864 103 D CB 0.098 40.785 40.800 -0.189 0.000 0.936 103 D HN 0.455 nan 8.370 nan 0.000 0.505 104 E N 0.315 120.302 120.200 -0.356 0.000 2.051 104 E HA -0.068 4.282 4.350 0.001 0.000 0.189 104 E C 2.087 178.456 176.600 -0.385 0.000 0.979 104 E CA 0.616 56.864 56.400 -0.253 0.000 0.803 104 E CB -0.066 29.590 29.700 -0.073 0.000 0.761 104 E HN 0.511 nan 8.360 nan 0.000 0.451 105 W N -0.406 120.547 121.300 -0.578 0.000 2.996 105 W HA 0.352 5.012 4.660 0.001 0.000 0.270 105 W C 1.445 177.776 176.519 -0.314 0.000 1.280 105 W CA 0.476 57.441 57.345 -0.633 0.000 1.549 105 W CB -0.476 28.408 29.460 -0.961 0.000 1.079 105 W HN -0.055 nan 8.180 nan 0.000 0.629 106 G N 2.011 110.336 108.800 -0.791 0.000 2.509 106 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 106 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 106 G C 0.850 175.598 174.900 -0.253 0.000 1.124 106 G CA 0.729 45.432 45.100 -0.661 0.000 0.776 106 G HN 0.370 nan 8.290 nan 0.000 0.547 107 N N -0.647 117.937 118.700 -0.193 0.000 2.204 107 N HA 0.319 5.060 4.740 0.001 0.000 0.219 107 N C 0.031 175.512 175.510 -0.049 0.000 1.151 107 N CA -0.289 52.699 53.050 -0.104 0.000 0.867 107 N CB 0.742 39.166 38.487 -0.106 0.000 1.043 107 N HN 0.179 nan 8.380 nan 0.000 0.516 108 L N 0.459 121.669 121.223 -0.022 0.000 2.416 108 L HA 0.378 4.718 4.340 0.001 0.000 0.262 108 L C 1.128 178.014 176.870 0.026 0.000 1.093 108 L CA -0.927 53.920 54.840 0.013 0.000 0.801 108 L CB 0.627 42.708 42.059 0.037 0.000 1.191 108 L HN 0.159 nan 8.230 nan 0.000 0.459 109 T N -1.898 112.673 114.554 0.029 0.000 2.802 109 T HA 0.142 4.493 4.350 0.001 0.000 0.305 109 T C 1.296 176.020 174.700 0.041 0.000 1.053 109 T CA -0.475 61.644 62.100 0.031 0.000 1.058 109 T CB 0.571 69.457 68.868 0.029 0.000 0.988 109 T HN 0.459 nan 8.240 nan 0.000 0.539 110 L N 0.306 121.552 121.223 0.039 0.000 2.083 110 L HA -0.079 4.261 4.340 0.001 0.000 0.209 110 L C 3.053 179.953 176.870 0.051 0.000 1.083 110 L CA 1.988 56.855 54.840 0.045 0.000 0.752 110 L CB -0.700 41.385 42.059 0.044 0.000 0.899 110 L HN 0.913 nan 8.230 nan 0.000 0.433 111 E N 0.665 120.895 120.200 0.049 0.000 2.077 111 E HA -0.254 4.096 4.350 0.001 0.000 0.193 111 E C 1.927 178.559 176.600 0.053 0.000 0.989 111 E CA 1.424 57.855 56.400 0.053 0.000 0.800 111 E CB 0.085 29.812 29.700 0.044 0.000 0.746 111 E HN 0.523 nan 8.360 nan 0.000 0.452 112 E N -0.231 120.000 120.200 0.053 0.000 2.208 112 E HA -0.114 4.236 4.350 0.001 0.000 0.193 112 E C 2.123 178.771 176.600 0.079 0.000 0.988 112 E CA 0.840 57.279 56.400 0.066 0.000 0.828 112 E CB 0.273 30.012 29.700 0.066 0.000 0.763 112 E HN 0.146 nan 8.360 nan 0.000 0.478 113 V N 1.391 121.339 119.914 0.057 0.000 2.343 113 V HA -0.280 3.841 4.120 0.001 0.000 0.247 113 V C 2.347 178.398 176.094 -0.072 0.000 1.051 113 V CA 1.845 64.156 62.300 0.019 0.000 1.036 113 V CB -0.709 31.123 31.823 0.015 0.000 0.654 113 V HN 0.317 nan 8.190 nan 0.000 0.451 114 A N -0.127 122.676 122.820 -0.028 0.000 1.883 114 A HA -0.251 4.070 4.320 0.001 0.000 0.217 114 A C 2.409 179.943 177.584 -0.084 0.000 1.186 114 A CA 2.639 54.655 52.037 -0.035 0.000 0.624 114 A CB -1.061 18.028 19.000 0.149 0.000 0.822 114 A HN 0.500 nan 8.150 nan 0.000 0.444 115 T N -1.796 112.757 114.554 -0.001 0.000 2.746 115 T HA -0.170 4.181 4.350 0.001 0.000 0.267 115 T C 1.771 176.455 174.700 -0.027 0.000 1.039 115 T CA 1.654 63.755 62.100 0.001 0.000 1.142 115 T CB -0.421 68.467 68.868 0.034 0.000 0.866 115 T HN 0.564 nan 8.240 nan 0.000 0.444 116 Y N 1.793 122.021 120.300 -0.120 0.000 2.181 116 Y HA -0.057 4.493 4.550 0.001 0.000 0.288 116 Y C 2.550 178.303 175.900 -0.246 0.000 1.146 116 Y CA 1.057 59.082 58.100 -0.126 0.000 1.164 116 Y CB -0.510 37.917 38.460 -0.055 0.000 0.982 116 Y HN 0.192 nan 8.280 nan 0.000 0.515 117 A N 0.092 122.769 122.820 -0.238 0.000 1.908 117 A HA -0.234 4.087 4.320 0.001 0.000 0.218 117 A C 2.011 179.351 177.584 -0.406 0.000 1.181 117 A CA 2.145 53.861 52.037 -0.535 0.000 0.627 117 A CB -0.650 17.561 19.000 -1.315 0.000 0.818 117 A HN 0.646 nan 8.150 nan 0.000 0.445 118 E N -0.632 119.388 120.200 -0.298 0.000 2.033 118 E HA -0.089 4.261 4.350 0.001 0.000 0.189 118 E C 2.096 178.624 176.600 -0.121 0.000 0.979 118 E CA 1.237 57.566 56.400 -0.119 0.000 0.802 118 E CB -0.068 29.623 29.700 -0.016 0.000 0.763 118 E HN 0.551 nan 8.360 nan 0.000 0.449 119 K N 0.160 120.469 120.400 -0.151 0.000 2.166 119 K HA 0.104 4.425 4.320 0.001 0.000 0.201 119 K C 1.737 178.202 176.600 -0.225 0.000 1.052 119 K CA 0.531 56.730 56.287 -0.146 0.000 0.969 119 K CB 0.180 32.613 32.500 -0.111 0.000 0.761 119 K HN 0.059 nan 8.250 nan 0.000 0.459 120 N N 0.465 118.925 118.700 -0.400 0.000 2.402 120 N HA 0.045 4.786 4.740 0.001 0.000 0.174 120 N C 1.512 176.783 175.510 -0.399 0.000 1.027 120 N CA 0.714 53.429 53.050 -0.558 0.000 0.891 120 N CB 0.461 38.158 38.487 -1.317 0.000 1.016 120 N HN 0.074 nan 8.380 nan 0.000 0.439 121 L N -0.273 120.752 121.223 -0.330 0.000 2.638 121 L HA 0.273 4.614 4.340 0.001 0.000 0.232 121 L C 0.918 177.717 176.870 -0.118 0.000 1.099 121 L CA -0.004 54.730 54.840 -0.177 0.000 0.883 121 L CB 0.321 42.291 42.059 -0.148 0.000 1.136 121 L HN 0.110 nan 8.230 nan 0.000 0.492 122 G N 1.420 110.147 108.800 -0.122 0.000 2.176 122 G HA2 -0.261 3.700 3.960 0.001 0.000 0.252 122 G HA3 -0.261 3.700 3.960 0.001 0.000 0.252 122 G C 0.052 174.936 174.900 -0.027 0.000 1.024 122 G CA 0.143 45.204 45.100 -0.065 0.000 0.755 122 G HN 0.222 nan 8.290 nan 0.000 0.507 123 L N -0.924 120.284 121.223 -0.026 0.000 2.400 123 L HA 0.717 5.058 4.340 0.001 0.000 0.264 123 L C 0.341 177.336 176.870 0.208 0.000 1.061 123 L CA -1.067 53.817 54.840 0.074 0.000 0.799 123 L CB 1.107 43.206 42.059 0.066 0.000 1.240 123 L HN -0.142 nan 8.230 nan 0.000 0.461 124 K N 1.340 121.885 120.400 0.242 0.000 2.345 124 K HA 0.272 4.592 4.320 0.001 0.000 0.255 124 K C -0.696 175.893 176.600 -0.017 0.000 0.934 124 K CA -0.731 55.653 56.287 0.162 0.000 0.801 124 K CB 2.124 34.657 32.500 0.054 0.000 1.137 124 K HN 0.425 nan 8.250 nan 0.000 0.424 125 E N 3.022 123.067 120.200 -0.259 0.000 2.376 125 E HA -0.063 4.288 4.350 0.001 0.000 0.266 125 E C -0.585 175.815 176.600 -0.333 0.000 1.009 125 E CA 0.491 56.437 56.400 -0.756 0.000 0.902 125 E CB 0.539 29.916 29.700 -0.537 0.000 0.972 125 E HN 0.544 nan 8.360 nan 0.000 0.439 126 Q N 3.353 122.977 119.800 -0.293 0.000 2.855 126 Q HA 0.199 4.540 4.340 0.001 0.000 0.297 126 Q C -0.517 175.445 176.000 -0.063 0.000 0.740 126 Q CA -0.466 55.266 55.803 -0.119 0.000 1.027 126 Q CB -0.105 28.603 28.738 -0.050 0.000 1.482 126 Q HN 0.253 nan 8.270 nan 0.000 0.373 127 K N 1.586 121.919 120.400 -0.113 0.000 2.484 127 K HA -0.051 4.270 4.320 0.001 0.000 0.280 127 K C -0.612 175.933 176.600 -0.091 0.000 1.013 127 K CA 0.342 56.548 56.287 -0.135 0.000 1.029 127 K CB 0.537 32.829 32.500 -0.347 0.000 0.902 127 K HN 0.287 nan 8.250 nan 0.000 0.481 128 D N 4.220 124.590 120.400 -0.051 0.000 2.467 128 D HA 0.194 4.834 4.640 0.001 0.000 0.220 128 D C 0.618 176.860 176.300 -0.097 0.000 1.103 128 D CA -0.207 53.748 54.000 -0.076 0.000 0.886 128 D CB 1.122 41.857 40.800 -0.108 0.000 1.025 128 D HN 0.587 nan 8.370 nan 0.000 0.514 129 A N 2.940 125.699 122.820 -0.101 0.000 1.940 129 A HA -0.178 4.143 4.320 0.001 0.000 0.219 129 A C 2.058 179.602 177.584 -0.066 0.000 1.176 129 A CA 2.002 53.984 52.037 -0.092 0.000 0.631 129 A CB -0.519 18.431 19.000 -0.083 0.000 0.814 129 A HN 0.560 nan 8.150 nan 0.000 0.446 130 T N -0.945 113.567 114.554 -0.070 0.000 2.777 130 T HA -0.083 4.268 4.350 0.001 0.000 0.266 130 T C 1.841 176.495 174.700 -0.077 0.000 1.040 130 T CA 1.448 63.509 62.100 -0.064 0.000 1.141 130 T CB -0.392 68.437 68.868 -0.063 0.000 0.868 130 T HN 0.379 nan 8.240 nan 0.000 0.444 131 L N 0.801 121.956 121.223 -0.113 0.000 2.017 131 L HA -0.025 4.316 4.340 0.001 0.000 0.208 131 L C 2.578 179.399 176.870 -0.081 0.000 1.073 131 L CA 1.327 56.077 54.840 -0.150 0.000 0.745 131 L CB -0.404 41.474 42.059 -0.301 0.000 0.894 131 L HN 0.131 nan 8.230 nan 0.000 0.432 132 V N -0.650 119.246 119.914 -0.031 0.000 2.287 132 V HA -0.340 3.781 4.120 0.001 0.000 0.248 132 V C 2.779 178.903 176.094 0.049 0.000 1.053 132 V CA 2.108 64.441 62.300 0.055 0.000 1.027 132 V CB -0.701 31.170 31.823 0.081 0.000 0.646 132 V HN 0.678 nan 8.190 nan 0.000 0.447 133 S N -0.174 115.534 115.700 0.012 0.000 2.383 133 S HA -0.142 4.328 4.470 0.001 0.000 0.227 133 S C 2.088 176.683 174.600 -0.009 0.000 1.026 133 S CA 1.541 59.748 58.200 0.011 0.000 0.981 133 S CB -0.298 62.899 63.200 -0.005 0.000 0.818 133 S HN 0.600 nan 8.310 nan 0.000 0.472 134 A N 0.884 123.686 122.820 -0.031 0.000 1.902 134 A HA 0.030 4.350 4.320 0.001 0.000 0.217 134 A C 2.358 179.911 177.584 -0.051 0.000 1.181 134 A CA 1.737 53.746 52.037 -0.046 0.000 0.623 134 A CB -1.036 17.926 19.000 -0.063 0.000 0.818 134 A HN 0.472 nan 8.150 nan 0.000 0.443 135 V N 0.182 120.065 119.914 -0.050 0.000 2.343 135 V HA -0.262 3.859 4.120 0.001 0.000 0.247 135 V C 2.417 178.432 176.094 -0.131 0.000 1.051 135 V CA 2.010 64.270 62.300 -0.067 0.000 1.036 135 V CB -0.677 31.116 31.823 -0.051 0.000 0.654 135 V HN 0.573 nan 8.190 nan 0.000 0.451 136 I N 0.496 121.032 120.570 -0.058 0.000 2.226 136 I HA -0.256 3.915 4.170 0.001 0.000 0.245 136 I C 2.651 178.712 176.117 -0.092 0.000 1.100 136 I CA 1.579 62.851 61.300 -0.046 0.000 1.374 136 I CB -0.573 37.504 38.000 0.129 0.000 1.057 136 I HN 0.289 nan 8.210 nan 0.000 0.413 137 A N 0.069 122.855 122.820 -0.058 0.000 1.933 137 A HA -0.258 4.062 4.320 0.001 0.000 0.218 137 A C 2.329 179.855 177.584 -0.096 0.000 1.175 137 A CA 1.884 53.885 52.037 -0.061 0.000 0.628 137 A CB -0.598 18.377 19.000 -0.042 0.000 0.814 137 A HN 0.507 nan 8.150 nan 0.000 0.444 138 E N -0.116 120.030 120.200 -0.090 0.000 2.047 138 E HA -0.101 4.249 4.350 0.001 0.000 0.191 138 E C 2.176 178.672 176.600 -0.174 0.000 0.987 138 E CA 0.960 57.317 56.400 -0.072 0.000 0.799 138 E CB -0.264 29.451 29.700 0.025 0.000 0.752 138 E HN 0.511 nan 8.360 nan 0.000 0.449 139 A N 1.234 123.871 122.820 -0.305 0.000 1.908 139 A HA -0.280 4.040 4.320 0.001 0.000 0.218 139 A C 1.966 179.319 177.584 -0.385 0.000 1.181 139 A CA 1.999 53.658 52.037 -0.630 0.000 0.627 139 A CB -0.957 17.381 19.000 -1.104 0.000 0.818 139 A HN 0.397 nan 8.150 nan 0.000 0.445 140 N N 0.054 118.609 118.700 -0.241 0.000 2.120 140 N HA -0.067 4.673 4.740 0.001 0.000 0.188 140 N C 1.739 177.114 175.510 -0.224 0.000 1.024 140 N CA 1.937 54.896 53.050 -0.151 0.000 0.852 140 N CB -0.376 38.068 38.487 -0.072 0.000 1.003 140 N HN 0.349 nan 8.380 nan 0.000 0.424 141 A N -0.012 122.663 122.820 -0.242 0.000 1.940 141 A HA 0.041 4.361 4.320 0.001 0.000 0.219 141 A C 2.116 179.349 177.584 -0.585 0.000 1.176 141 A CA 1.842 53.699 52.037 -0.301 0.000 0.631 141 A CB -1.005 17.885 19.000 -0.183 0.000 0.814 141 A HN 0.453 nan 8.150 nan 0.000 0.446 142 A N -2.185 120.330 122.820 -0.510 0.000 2.275 142 A HA 0.275 4.596 4.320 0.001 0.000 0.212 142 A C 0.618 177.896 177.584 -0.510 0.000 1.201 142 A CA 0.564 52.299 52.037 -0.503 0.000 0.843 142 A CB -0.441 18.364 19.000 -0.325 0.000 0.873 142 A HN 0.682 nan 8.150 nan 0.000 0.492 143 H N -1.584 117.396 119.070 -0.149 0.000 2.839 143 H HA -0.139 4.418 4.556 0.001 0.000 0.298 143 H C -0.337 174.896 175.328 -0.159 0.000 1.224 143 H CA 1.017 56.989 56.048 -0.127 0.000 1.144 143 H CB -2.349 27.363 29.762 -0.082 0.000 1.372 143 H HN 0.555 nan 8.280 nan 0.000 0.408 144 I N 1.501 121.946 120.570 -0.207 0.000 2.291 144 I HA 0.045 4.216 4.170 0.001 0.000 0.290 144 I C 1.405 177.427 176.117 -0.159 0.000 1.050 144 I CA 0.233 61.381 61.300 -0.252 0.000 1.245 144 I CB 1.176 38.818 38.000 -0.596 0.000 1.405 144 I HN 0.177 nan 8.210 nan 0.000 0.478 145 Q N 4.439 124.083 119.800 -0.260 0.000 2.392 145 Q HA 0.252 4.593 4.340 0.001 0.000 0.219 145 Q C -0.498 175.125 176.000 -0.629 0.000 0.895 145 Q CA 0.560 56.054 55.803 -0.514 0.000 0.929 145 Q CB 0.631 28.747 28.738 -1.038 0.000 1.077 145 Q HN 0.488 nan 8.270 nan 0.000 0.532 146 F N 0.351 120.313 119.950 0.020 0.000 2.556 146 F HA 0.513 5.041 4.527 0.001 0.000 0.327 146 F C -0.010 175.803 175.800 0.021 0.000 1.059 146 F CA -1.533 56.447 58.000 -0.032 0.000 0.953 146 F CB 1.322 40.280 39.000 -0.071 0.000 1.227 146 F HN -0.296 nan 8.300 nan 0.000 0.478 147 V N -0.622 119.411 119.914 0.199 0.000 2.864 147 V HA 0.726 4.846 4.120 0.001 0.000 0.314 147 V C -2.788 173.385 176.094 0.133 0.000 1.073 147 V CA -2.651 59.761 62.300 0.187 0.000 0.956 147 V CB 1.616 33.569 31.823 0.217 0.000 1.023 147 V HN 0.549 nan 8.190 nan 0.000 0.435 148 P HA 0.342 nan 4.420 nan 0.000 0.279 148 P C -0.463 176.835 177.300 -0.004 0.000 1.239 148 P CA 0.196 63.355 63.100 0.098 0.000 0.789 148 P CB 1.034 32.758 31.700 0.040 0.000 0.933 149 T N 4.249 118.810 114.554 0.013 0.000 2.791 149 T HA 0.443 4.793 4.350 0.001 0.000 0.288 149 T C 0.008 174.588 174.700 -0.200 0.000 0.999 149 T CA -0.347 61.699 62.100 -0.090 0.000 0.952 149 T CB 0.264 69.108 68.868 -0.041 0.000 0.938 149 T HN 0.188 nan 8.240 nan 0.000 0.444 150 I N 4.392 124.620 120.570 -0.570 0.000 2.441 150 I HA 0.555 4.726 4.170 0.001 0.000 0.295 150 I C -0.140 175.456 176.117 -0.869 0.000 0.994 150 I CA -1.090 59.701 61.300 -0.848 0.000 1.144 150 I CB 1.489 38.563 38.000 -1.542 0.000 1.314 150 I HN 0.603 nan 8.210 nan 0.000 0.445 151 I N 6.530 126.830 120.570 -0.450 0.000 2.499 151 I HA 0.453 4.624 4.170 0.001 0.000 0.288 151 I C -0.634 175.451 176.117 -0.054 0.000 1.048 151 I CA -0.407 60.757 61.300 -0.227 0.000 1.062 151 I CB 2.600 40.553 38.000 -0.077 0.000 1.238 151 I HN 0.341 nan 8.210 nan 0.000 0.426 152 I N 5.616 126.241 120.570 0.092 0.000 2.448 152 I HA 0.468 4.638 4.170 0.001 0.000 0.281 152 I C 0.917 177.160 176.117 0.210 0.000 1.027 152 I CA -0.198 61.217 61.300 0.192 0.000 1.111 152 I CB 1.329 39.513 38.000 0.306 0.000 1.236 152 I HN 0.899 nan 8.210 nan 0.000 0.452 153 G N 5.430 114.304 108.800 0.122 0.000 2.629 153 G HA2 -0.286 3.675 3.960 0.001 0.000 0.313 153 G HA3 -0.286 3.675 3.960 0.001 0.000 0.313 153 G C 0.798 175.688 174.900 -0.016 0.000 1.217 153 G CA 0.238 45.381 45.100 0.073 0.000 0.994 153 G HN 0.578 nan 8.290 nan 0.000 0.549 154 E N 0.451 120.563 120.200 -0.148 0.000 2.481 154 E HA 0.104 4.455 4.350 0.001 0.000 0.195 154 E C 0.272 176.671 176.600 -0.336 0.000 1.047 154 E CA 0.213 56.446 56.400 -0.278 0.000 0.867 154 E CB 0.099 29.578 29.700 -0.368 0.000 0.858 154 E HN 0.513 nan 8.360 nan 0.000 0.513 155 Y N 0.505 120.789 120.300 -0.025 0.000 2.393 155 Y HA 0.272 4.822 4.550 0.001 0.000 0.338 155 Y C 0.576 176.420 175.900 -0.093 0.000 1.029 155 Y CA -0.156 57.882 58.100 -0.103 0.000 1.239 155 Y CB 0.543 38.830 38.460 -0.288 0.000 1.170 155 Y HN -0.195 nan 8.280 nan 0.000 0.515 156 I N 6.009 126.613 120.570 0.057 0.000 2.418 156 I HA 0.439 4.609 4.170 0.001 0.000 0.287 156 I C -0.718 175.429 176.117 0.050 0.000 1.008 156 I CA -0.652 60.617 61.300 -0.053 0.000 1.104 156 I CB 0.857 38.828 38.000 -0.049 0.000 1.264 156 I HN 0.497 nan 8.210 nan 0.000 0.438 157 F N 3.569 123.437 119.950 -0.136 0.000 2.869 157 F HA 0.844 5.372 4.527 0.001 0.000 0.325 157 F C -1.245 174.486 175.800 -0.114 0.000 1.184 157 F CA -0.861 57.087 58.000 -0.087 0.000 0.951 157 F CB 0.991 39.961 39.000 -0.050 0.000 1.421 157 F HN 0.428 nan 8.300 nan 0.000 0.501 158 D N -1.617 118.876 120.400 0.155 0.000 3.158 158 D HA 0.157 4.797 4.640 0.001 0.000 0.314 158 D C 0.623 177.037 176.300 0.189 0.000 1.308 158 D CA -0.100 53.908 54.000 0.012 0.000 1.001 158 D CB -0.303 40.514 40.800 0.029 0.000 1.389 158 D HN 0.590 nan 8.370 nan 0.000 0.595 159 E N 0.390 120.726 120.200 0.226 0.000 2.333 159 E HA -0.173 4.177 4.350 0.001 0.000 0.198 159 E C 1.331 178.113 176.600 0.303 0.000 1.007 159 E CA 1.652 58.270 56.400 0.363 0.000 0.845 159 E CB -0.635 29.282 29.700 0.362 0.000 0.766 159 E HN 0.395 nan 8.360 nan 0.000 0.507 160 S N 0.464 116.308 115.700 0.240 0.000 2.515 160 S HA 0.005 4.476 4.470 0.001 0.000 0.231 160 S C 1.183 175.896 174.600 0.188 0.000 0.987 160 S CA 0.224 58.537 58.200 0.188 0.000 0.936 160 S CB -0.487 62.801 63.200 0.147 0.000 0.766 160 S HN 0.162 nan 8.310 nan 0.000 0.528 161 V N 3.992 124.061 119.914 0.258 0.000 2.814 161 V HA 0.245 4.366 4.120 0.001 0.000 0.307 161 V C 0.864 177.046 176.094 0.147 0.000 1.089 161 V CA 0.693 63.119 62.300 0.209 0.000 1.212 161 V CB 0.508 32.495 31.823 0.274 0.000 0.912 161 V HN 0.747 nan 8.190 nan 0.000 0.497 162 T N 3.384 117.969 114.554 0.051 0.000 2.902 162 T HA 0.364 4.715 4.350 0.001 0.000 0.280 162 T C 0.870 175.566 174.700 -0.006 0.000 0.992 162 T CA -0.554 61.558 62.100 0.021 0.000 1.015 162 T CB 1.239 70.097 68.868 -0.017 0.000 1.044 162 T HN 0.689 nan 8.240 nan 0.000 0.520 163 E N 0.474 120.668 120.200 -0.010 0.000 2.150 163 E HA -0.116 4.235 4.350 0.001 0.000 0.193 163 E C 1.864 178.422 176.600 -0.069 0.000 0.985 163 E CA 1.145 57.529 56.400 -0.027 0.000 0.814 163 E CB -0.215 29.466 29.700 -0.031 0.000 0.752 163 E HN 0.898 nan 8.360 nan 0.000 0.466 164 E N 1.313 121.462 120.200 -0.084 0.000 2.072 164 E HA -0.162 4.188 4.350 0.001 0.000 0.191 164 E C 1.770 178.247 176.600 -0.204 0.000 0.985 164 E CA 1.222 57.551 56.400 -0.118 0.000 0.801 164 E CB 0.071 29.712 29.700 -0.098 0.000 0.750 164 E HN 0.268 nan 8.360 nan 0.000 0.452 165 E N -0.309 119.742 120.200 -0.247 0.000 2.077 165 E HA -0.182 4.169 4.350 0.001 0.000 0.193 165 E C 1.984 178.199 176.600 -0.642 0.000 0.989 165 E CA 0.975 57.084 56.400 -0.485 0.000 0.800 165 E CB -0.143 29.312 29.700 -0.409 0.000 0.746 165 E HN 0.209 nan 8.360 nan 0.000 0.452 166 L N 1.419 122.454 121.223 -0.313 0.000 2.017 166 L HA -0.164 4.177 4.340 0.001 0.000 0.208 166 L C 2.085 178.886 176.870 -0.114 0.000 1.073 166 L CA 1.703 56.453 54.840 -0.151 0.000 0.745 166 L CB -0.271 41.817 42.059 0.049 0.000 0.894 166 L HN -0.072 nan 8.230 nan 0.000 0.432 167 R N -0.545 119.885 120.500 -0.118 0.000 2.096 167 R HA -0.175 4.165 4.340 0.001 0.000 0.240 167 R C 2.208 178.423 176.300 -0.143 0.000 1.139 167 R CA 1.410 57.453 56.100 -0.096 0.000 0.952 167 R CB -1.186 29.059 30.300 -0.091 0.000 0.854 167 R HN 0.603 nan 8.270 nan 0.000 0.436 168 G N 0.220 108.862 108.800 -0.263 0.000 2.446 168 G HA2 -0.276 3.685 3.960 0.001 0.000 0.217 168 G HA3 -0.276 3.685 3.960 0.001 0.000 0.217 168 G C 0.932 175.647 174.900 -0.309 0.000 1.168 168 G CA 0.886 45.794 45.100 -0.319 0.000 0.771 168 G HN 0.268 nan 8.290 nan 0.000 0.551 169 Y N 0.587 120.711 120.300 -0.293 0.000 2.224 169 Y HA 0.062 4.613 4.550 0.001 0.000 0.289 169 Y C 2.730 178.543 175.900 -0.146 0.000 1.146 169 Y CA 0.218 58.105 58.100 -0.355 0.000 1.182 169 Y CB -0.508 37.741 38.460 -0.352 0.000 0.983 169 Y HN 0.149 nan 8.280 nan 0.000 0.524 170 I N -0.209 120.408 120.570 0.079 0.000 2.315 170 I HA -0.206 3.965 4.170 0.001 0.000 0.248 170 I C 1.709 177.854 176.117 0.046 0.000 1.117 170 I CA 1.307 62.658 61.300 0.085 0.000 1.404 170 I CB -0.190 37.855 38.000 0.075 0.000 1.071 170 I HN 0.127 nan 8.210 nan 0.000 0.419 171 E N 0.992 121.192 120.200 0.001 0.000 2.489 171 E HA 0.086 4.437 4.350 0.001 0.000 0.193 171 E C 0.207 176.808 176.600 0.003 0.000 1.057 171 E CA 0.211 56.609 56.400 -0.003 0.000 0.866 171 E CB 0.265 29.948 29.700 -0.027 0.000 0.916 171 E HN 0.411 nan 8.360 nan 0.000 0.500 172 K N 0.000 120.401 120.400 0.002 0.000 2.780 172 K HA 0.000 4.321 4.320 0.001 0.000 0.191 172 K CA 0.000 56.315 56.287 0.047 0.000 0.838 172 K CB 0.000 32.531 32.500 0.051 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543