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 1j89_1_E DATA FIRST_RESID 4 DATA SEQUENCE KPKVSLNPPW NRIFKGENVT LTcNGNNFFE VSSTKWFHNG SLSEETNSSL DATA SEQUENCE NIVNAKFEDS GEYKcQHQQV NESEPVYLEV FSDWLLLQAS AEVVMEGQPL DATA SEQUENCE FLRcHGWRNW DVYKVIYYKD GEALKYWYEN HNISITNATV EDSGTYYcTG DATA SEQUENCE KVWQLDYESE PLNITVIK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.615 176.600 0.026 0.000 0.988 4 K CA 0.000 56.304 56.287 0.029 0.000 0.838 4 K CB 0.000 32.516 32.500 0.026 0.000 1.064 5 P HA 0.314 nan 4.420 nan 0.000 0.282 5 P C -1.483 175.806 177.300 -0.020 0.000 1.259 5 P CA -0.588 62.496 63.100 -0.028 0.000 0.826 5 P CB 1.512 33.137 31.700 -0.126 0.000 1.064 6 K N 1.352 121.741 120.400 -0.018 0.000 2.637 6 K HA 0.322 4.642 4.320 0.000 0.000 0.248 6 K C -1.097 175.509 176.600 0.010 0.000 0.971 6 K CA -0.721 55.568 56.287 0.004 0.000 0.858 6 K CB 1.475 33.979 32.500 0.007 0.000 1.170 6 K HN 0.157 nan 8.250 nan 0.000 0.443 7 V N 3.789 123.730 119.914 0.045 0.000 2.485 7 V HA 0.071 4.191 4.120 0.000 0.000 0.287 7 V C 0.355 176.459 176.094 0.016 0.000 1.022 7 V CA -0.155 62.188 62.300 0.073 0.000 1.067 7 V CB 0.470 32.376 31.823 0.138 0.000 0.967 7 V HN 0.852 nan 8.190 nan 0.000 0.479 8 S N 6.152 121.845 115.700 -0.012 0.000 2.681 8 S HA 0.871 5.341 4.470 0.000 0.000 0.299 8 S C -0.712 173.830 174.600 -0.097 0.000 1.113 8 S CA -0.937 57.230 58.200 -0.055 0.000 1.013 8 S CB 1.877 65.038 63.200 -0.065 0.000 1.076 8 S HN 0.462 nan 8.310 nan 0.000 0.534 9 L N 0.880 122.026 121.223 -0.128 0.000 2.309 9 L HA 0.674 5.014 4.340 0.000 0.000 0.261 9 L C -0.894 175.851 176.870 -0.209 0.000 1.021 9 L CA -0.873 53.864 54.840 -0.172 0.000 0.823 9 L CB 2.083 44.044 42.059 -0.163 0.000 1.366 9 L HN 0.828 nan 8.230 nan 0.000 0.423 10 N N 0.761 119.326 118.700 -0.225 0.000 2.616 10 N HA 0.375 5.115 4.740 0.000 0.000 0.281 10 N C -2.800 172.567 175.510 -0.237 0.000 1.145 10 N CA -0.802 52.097 53.050 -0.252 0.000 0.919 10 N CB 2.178 40.536 38.487 -0.215 0.000 1.509 10 N HN 0.148 nan 8.380 nan 0.000 0.537 11 P HA 0.107 nan 4.420 nan 0.000 0.271 11 P C -1.991 175.008 177.300 -0.502 0.000 1.233 11 P CA -0.745 62.081 63.100 -0.457 0.000 0.795 11 P CB 0.462 31.882 31.700 -0.466 0.000 0.936 12 P HA -0.055 nan 4.420 nan 0.000 0.222 12 P C -0.406 176.735 177.300 -0.265 0.000 1.153 12 P CA 0.588 63.340 63.100 -0.581 0.000 0.798 12 P CB -0.113 31.099 31.700 -0.814 0.000 0.796 13 W N 2.824 124.043 121.300 -0.135 0.000 2.613 13 W HA -0.020 4.640 4.660 0.000 0.000 0.342 13 W C 1.129 177.591 176.519 -0.095 0.000 1.416 13 W CA -0.853 56.416 57.345 -0.126 0.000 1.335 13 W CB -0.431 28.916 29.460 -0.188 0.000 1.396 13 W HN 0.115 nan 8.180 nan 0.000 0.572 14 N N 3.245 122.074 118.700 0.214 0.000 2.279 14 N HA 0.065 4.805 4.740 0.000 0.000 0.226 14 N C -0.343 175.263 175.510 0.160 0.000 1.126 14 N CA -0.210 52.916 53.050 0.128 0.000 0.846 14 N CB 0.256 38.811 38.487 0.113 0.000 1.050 14 N HN 0.502 nan 8.380 nan 0.000 0.502 15 R N 1.217 121.815 120.500 0.163 0.000 2.521 15 R HA 0.451 4.791 4.340 0.000 0.000 0.295 15 R C -0.566 175.815 176.300 0.134 0.000 1.183 15 R CA -0.524 55.719 56.100 0.240 0.000 0.957 15 R CB 1.234 31.614 30.300 0.133 0.000 1.171 15 R HN 0.224 nan 8.270 nan 0.000 0.494 16 I N -1.781 118.906 120.570 0.196 0.000 2.846 16 I HA 0.569 4.739 4.170 0.000 0.000 0.307 16 I C -0.109 176.140 176.117 0.220 0.000 1.053 16 I CA -1.172 60.183 61.300 0.092 0.000 1.050 16 I CB 1.442 39.475 38.000 0.056 0.000 1.239 16 I HN 0.203 nan 8.210 nan 0.000 0.439 17 F N 1.300 121.329 119.950 0.133 0.000 2.331 17 F HA 0.231 4.759 4.527 0.000 0.000 0.293 17 F C 1.012 176.816 175.800 0.008 0.000 1.277 17 F CA -0.491 57.553 58.000 0.073 0.000 1.204 17 F CB 0.549 39.418 39.000 -0.218 0.000 1.374 17 F HN 0.498 nan 8.300 nan 0.000 0.520 18 K N 0.279 120.806 120.400 0.212 0.000 2.258 18 K HA 0.354 4.675 4.320 0.000 0.000 0.284 18 K C 0.479 176.996 176.600 -0.137 0.000 1.051 18 K CA 0.700 57.014 56.287 0.045 0.000 0.923 18 K CB 0.598 33.148 32.500 0.085 0.000 1.046 18 K HN 0.788 nan 8.250 nan 0.000 0.474 19 G N 2.828 111.556 108.800 -0.120 0.000 2.213 19 G HA2 -0.236 3.725 3.960 0.000 0.000 0.236 19 G HA3 -0.236 3.725 3.960 0.000 0.000 0.236 19 G C -0.291 174.533 174.900 -0.127 0.000 0.991 19 G CA 0.011 45.025 45.100 -0.143 0.000 0.629 19 G HN 0.658 nan 8.290 nan 0.000 0.517 20 E N 0.977 121.117 120.200 -0.099 0.000 2.374 20 E HA 0.449 4.800 4.350 0.000 0.000 0.260 20 E C -0.273 176.279 176.600 -0.079 0.000 1.101 20 E CA -0.507 55.845 56.400 -0.079 0.000 0.907 20 E CB 0.478 30.159 29.700 -0.031 0.000 1.014 20 E HN 0.368 nan 8.360 nan 0.000 0.427 21 N N 0.705 119.354 118.700 -0.086 0.000 2.361 21 N HA 0.436 5.176 4.740 0.000 0.000 0.302 21 N C -1.217 174.223 175.510 -0.117 0.000 1.074 21 N CA -0.532 52.455 53.050 -0.104 0.000 0.850 21 N CB 2.293 40.717 38.487 -0.104 0.000 1.228 21 N HN 0.177 nan 8.380 nan 0.000 0.491 22 V N 0.437 120.261 119.914 -0.149 0.000 3.007 22 V HA 0.587 4.707 4.120 0.000 0.000 0.311 22 V C -1.049 174.911 176.094 -0.223 0.000 1.120 22 V CA -0.358 61.835 62.300 -0.178 0.000 0.980 22 V CB 2.382 34.095 31.823 -0.183 0.000 1.033 22 V HN 0.758 nan 8.190 nan 0.000 0.429 23 T N 6.939 121.357 114.554 -0.227 0.000 2.809 23 T HA 0.564 4.914 4.350 0.000 0.000 0.284 23 T C -0.655 173.882 174.700 -0.272 0.000 0.992 23 T CA -0.287 61.669 62.100 -0.241 0.000 0.957 23 T CB 0.917 69.675 68.868 -0.183 0.000 0.942 23 T HN 0.546 nan 8.240 nan 0.000 0.439 24 L N 3.495 124.500 121.223 -0.364 0.000 2.264 24 L HA 0.451 4.791 4.340 0.000 0.000 0.287 24 L C 0.224 176.984 176.870 -0.183 0.000 1.039 24 L CA -0.768 53.846 54.840 -0.376 0.000 0.829 24 L CB 0.444 42.088 42.059 -0.692 0.000 1.211 24 L HN 0.539 nan 8.230 nan 0.000 0.427 25 T N 1.523 116.053 114.554 -0.041 0.000 2.799 25 T HA 0.185 4.535 4.350 0.000 0.000 0.286 25 T C -0.076 174.710 174.700 0.144 0.000 0.973 25 T CA -0.306 61.834 62.100 0.067 0.000 1.035 25 T CB 1.640 70.488 68.868 -0.034 0.000 0.932 25 T HN 0.630 nan 8.240 nan 0.000 0.469 26 c N 4.230 122.922 118.600 0.154 0.000 2.536 26 c HA 0.311 4.881 4.570 0.000 0.000 0.396 26 c C 1.220 175.201 174.090 -0.182 0.000 1.279 26 c CA -0.584 55.716 56.329 -0.049 0.000 2.148 26 c CB -0.740 41.555 42.510 -0.358 0.000 2.584 26 c HN 1.000 nan 8.230 nan 0.000 0.579 27 N N 2.298 120.913 118.700 -0.142 0.000 1.830 27 N HA 0.131 4.871 4.740 0.000 0.000 0.306 27 N C -0.199 175.212 175.510 -0.165 0.000 1.266 27 N CA 1.650 54.634 53.050 -0.110 0.000 0.920 27 N CB -0.421 38.031 38.487 -0.058 0.000 1.234 27 N HN 1.108 nan 8.380 nan 0.000 0.498 28 G N 2.418 111.154 108.800 -0.106 0.000 2.030 28 G HA2 0.031 3.991 3.960 0.000 0.000 0.309 28 G HA3 0.031 3.991 3.960 0.000 0.000 0.309 28 G C 0.278 175.156 174.900 -0.036 0.000 1.668 28 G CA -0.581 44.484 45.100 -0.058 0.000 0.926 28 G HN 0.425 nan 8.290 nan 0.000 0.652 29 N N 1.787 120.487 118.700 0.001 0.000 2.109 29 N HA -0.039 4.701 4.740 0.000 0.000 0.188 29 N C 1.556 177.030 175.510 -0.059 0.000 1.034 29 N CA 2.121 55.158 53.050 -0.022 0.000 0.846 29 N CB 0.165 38.655 38.487 0.005 0.000 1.010 29 N HN 0.680 nan 8.380 nan 0.000 0.425 30 N N -2.570 116.108 118.700 -0.036 0.000 3.166 30 N HA 0.208 4.948 4.740 0.000 0.000 0.242 30 N C -0.834 174.443 175.510 -0.388 0.000 1.017 30 N CA -0.203 52.713 53.050 -0.222 0.000 1.113 30 N CB 0.549 38.985 38.487 -0.085 0.000 1.629 30 N HN -0.067 nan 8.380 nan 0.000 0.601 31 F N 0.831 120.825 119.950 0.074 0.000 2.426 31 F HA 0.488 5.015 4.527 0.000 0.000 0.348 31 F C -0.635 175.270 175.800 0.174 0.000 1.124 31 F CA -0.846 57.211 58.000 0.096 0.000 1.008 31 F CB 1.063 40.092 39.000 0.047 0.000 1.139 31 F HN -0.029 nan 8.300 nan 0.000 0.452 32 F N 1.748 121.772 119.950 0.124 0.000 2.639 32 F HA 0.533 5.061 4.527 0.000 0.000 0.339 32 F C 0.728 176.561 175.800 0.056 0.000 1.071 32 F CA -0.583 57.458 58.000 0.068 0.000 0.994 32 F CB 1.974 40.998 39.000 0.039 0.000 1.341 32 F HN 0.437 nan 8.300 nan 0.000 0.498 33 E N 0.350 120.100 120.200 -0.750 0.000 2.378 33 E HA 0.246 4.596 4.350 0.000 0.000 0.200 33 E C -0.409 175.971 176.600 -0.367 0.000 0.882 33 E CA 0.549 56.671 56.400 -0.463 0.000 1.061 33 E CB -0.091 29.343 29.700 -0.443 0.000 1.049 33 E HN 0.262 nan 8.360 nan 0.000 0.494 34 V N 2.471 122.018 119.914 -0.611 0.000 2.928 34 V HA -0.043 4.077 4.120 0.000 0.000 0.307 34 V C 1.282 177.426 176.094 0.084 0.000 1.105 34 V CA 1.224 63.421 62.300 -0.172 0.000 1.223 34 V CB 1.218 32.976 31.823 -0.109 0.000 0.930 34 V HN 0.484 nan 8.190 nan 0.000 0.499 35 S N 0.230 115.963 115.700 0.056 0.000 2.539 35 S HA 0.077 4.548 4.470 0.000 0.000 0.221 35 S C 0.717 175.357 174.600 0.068 0.000 0.987 35 S CA 0.211 58.455 58.200 0.073 0.000 0.929 35 S CB 0.203 63.425 63.200 0.036 0.000 0.832 35 S HN 0.931 nan 8.310 nan 0.000 0.492 36 S N 1.629 117.377 115.700 0.080 0.000 2.543 36 S HA 0.593 5.063 4.470 0.000 0.000 0.299 36 S C -0.473 174.185 174.600 0.097 0.000 1.125 36 S CA -0.470 57.767 58.200 0.062 0.000 1.098 36 S CB 0.396 63.628 63.200 0.053 0.000 1.063 36 S HN 0.198 nan 8.310 nan 0.000 0.493 37 T N 3.558 118.092 114.554 -0.033 0.000 2.861 37 T HA 0.472 4.823 4.350 0.000 0.000 0.287 37 T C -0.551 173.883 174.700 -0.444 0.000 1.003 37 T CA -0.884 61.072 62.100 -0.241 0.000 0.977 37 T CB 1.471 70.126 68.868 -0.355 0.000 0.996 37 T HN 0.544 nan 8.240 nan 0.000 0.448 38 K N 1.628 121.719 120.400 -0.516 0.000 2.156 38 K HA 0.557 4.877 4.320 0.000 0.000 0.254 38 K C -1.230 175.015 176.600 -0.590 0.000 0.950 38 K CA -0.705 55.297 56.287 -0.475 0.000 0.849 38 K CB 1.938 34.323 32.500 -0.192 0.000 1.100 38 K HN 0.553 nan 8.250 nan 0.000 0.434 39 W N 2.037 123.135 121.300 -0.336 0.000 2.839 39 W HA 0.376 5.036 4.660 0.000 0.000 0.334 39 W C -0.951 175.363 176.519 -0.343 0.000 1.064 39 W CA -0.753 56.507 57.345 -0.142 0.000 1.236 39 W CB 1.180 30.618 29.460 -0.037 0.000 1.405 39 W HN 0.418 nan 8.180 nan 0.000 0.478 40 F N 2.351 122.503 119.950 0.336 0.000 2.550 40 F HA 0.139 4.666 4.527 0.001 0.000 0.348 40 F C 0.270 176.108 175.800 0.063 0.000 1.219 40 F CA -0.971 57.125 58.000 0.160 0.000 1.203 40 F CB -0.002 39.055 39.000 0.096 0.000 1.436 40 F HN 0.295 nan 8.300 nan 0.000 0.541 41 H N 2.826 121.867 119.070 -0.049 0.000 3.215 41 H HA 0.145 4.701 4.556 0.001 0.000 0.253 41 H C 0.497 175.678 175.328 -0.244 0.000 1.102 41 H CA 0.181 55.960 56.048 -0.449 0.000 1.482 41 H CB -0.051 29.422 29.762 -0.482 0.000 1.542 41 H HN 0.568 nan 8.280 nan 0.000 0.498 42 N N 3.341 121.811 118.700 -0.382 0.000 2.782 42 N HA -0.191 4.549 4.740 0.000 0.000 0.251 42 N C 1.120 176.572 175.510 -0.096 0.000 1.101 42 N CA 1.613 54.495 53.050 -0.279 0.000 0.764 42 N CB -1.266 36.956 38.487 -0.442 0.000 1.122 42 N HN 0.975 nan 8.380 nan 0.000 0.561 43 G N -2.373 106.437 108.800 0.017 0.000 2.420 43 G HA2 -0.321 3.639 3.960 0.000 0.000 0.221 43 G HA3 -0.321 3.639 3.960 0.000 0.000 0.221 43 G C 0.150 175.179 174.900 0.215 0.000 1.117 43 G CA 0.196 45.355 45.100 0.098 0.000 0.657 43 G HN 0.651 nan 8.290 nan 0.000 0.512 44 S N 2.132 117.890 115.700 0.097 0.000 2.515 44 S HA 0.422 4.893 4.470 0.000 0.000 0.285 44 S C 0.505 175.168 174.600 0.105 0.000 1.265 44 S CA -0.041 58.214 58.200 0.092 0.000 1.079 44 S CB 1.341 64.548 63.200 0.012 0.000 0.877 44 S HN 1.006 nan 8.310 nan 0.000 0.493 45 L N 3.757 125.021 121.223 0.070 0.000 2.529 45 L HA 0.159 4.499 4.340 0.000 0.000 0.287 45 L C 0.604 177.420 176.870 -0.090 0.000 1.241 45 L CA 0.865 55.602 54.840 -0.172 0.000 0.857 45 L CB 0.600 42.556 42.059 -0.171 0.000 1.113 45 L HN 0.636 nan 8.230 nan 0.000 0.504 46 S N 1.678 117.311 115.700 -0.111 0.000 2.747 46 S HA 0.403 4.873 4.470 0.000 0.000 0.300 46 S C 0.667 175.274 174.600 0.011 0.000 1.121 46 S CA -0.376 57.831 58.200 0.012 0.000 0.995 46 S CB 0.996 64.265 63.200 0.115 0.000 1.113 46 S HN 0.781 nan 8.310 nan 0.000 0.547 47 E N 0.018 120.240 120.200 0.037 0.000 2.447 47 E HA 0.082 4.432 4.350 0.000 0.000 0.195 47 E C -0.128 176.507 176.600 0.060 0.000 1.028 47 E CA 0.042 56.461 56.400 0.031 0.000 0.876 47 E CB 0.272 29.984 29.700 0.019 0.000 0.885 47 E HN 0.521 nan 8.360 nan 0.000 0.500 48 E N 0.631 120.906 120.200 0.124 0.000 2.349 48 E HA 0.044 4.395 4.350 0.000 0.000 0.262 48 E C 0.667 177.377 176.600 0.183 0.000 1.088 48 E CA 0.313 56.817 56.400 0.173 0.000 0.899 48 E CB 1.002 30.842 29.700 0.232 0.000 1.044 48 E HN 0.021 nan 8.360 nan 0.000 0.420 49 T N 0.015 114.646 114.554 0.129 0.000 2.980 49 T HA 0.184 4.534 4.350 0.000 0.000 0.252 49 T C 0.680 175.417 174.700 0.062 0.000 0.962 49 T CA -0.357 61.771 62.100 0.046 0.000 0.932 49 T CB -0.285 68.600 68.868 0.027 0.000 1.188 49 T HN 0.350 nan 8.240 nan 0.000 0.500 50 N N 2.723 121.500 118.700 0.128 0.000 2.374 50 N HA 0.027 4.767 4.740 0.000 0.000 0.241 50 N C 1.547 177.172 175.510 0.191 0.000 1.262 50 N CA 0.899 54.034 53.050 0.142 0.000 0.880 50 N CB 1.496 40.061 38.487 0.130 0.000 1.105 50 N HN 0.405 nan 8.380 nan 0.000 0.438 51 S N 0.176 115.971 115.700 0.158 0.000 2.474 51 S HA -0.006 4.465 4.470 0.000 0.000 0.235 51 S C 0.368 175.162 174.600 0.323 0.000 0.997 51 S CA 0.217 58.488 58.200 0.118 0.000 0.949 51 S CB -0.010 63.201 63.200 0.018 0.000 0.766 51 S HN 0.378 nan 8.310 nan 0.000 0.517 52 S N 2.440 118.295 115.700 0.258 0.000 2.461 52 S HA 0.534 5.005 4.470 0.000 0.000 0.322 52 S C -0.848 173.810 174.600 0.097 0.000 1.063 52 S CA -0.723 57.575 58.200 0.163 0.000 1.120 52 S CB 1.123 64.346 63.200 0.037 0.000 0.968 52 S HN 0.464 nan 8.310 nan 0.000 0.467 53 L N 5.267 126.433 121.223 -0.096 0.000 2.259 53 L HA 0.473 4.814 4.340 0.000 0.000 0.288 53 L C -0.299 176.336 176.870 -0.392 0.000 1.051 53 L CA -0.198 54.398 54.840 -0.407 0.000 0.824 53 L CB -0.177 41.102 42.059 -1.300 0.000 1.206 53 L HN 0.378 nan 8.230 nan 0.000 0.429 54 N N 5.518 124.073 118.700 -0.242 0.000 2.483 54 N HA 0.452 5.193 4.740 0.000 0.000 0.269 54 N C -0.782 174.586 175.510 -0.238 0.000 1.209 54 N CA -0.101 52.817 53.050 -0.219 0.000 0.969 54 N CB 1.686 40.087 38.487 -0.143 0.000 1.173 54 N HN 0.581 nan 8.380 nan 0.000 0.475 55 I N 1.529 121.968 120.570 -0.219 0.000 2.500 55 I HA 0.210 4.380 4.170 0.000 0.000 0.286 55 I C 0.053 176.080 176.117 -0.149 0.000 1.063 55 I CA -0.610 60.570 61.300 -0.200 0.000 1.062 55 I CB 1.654 39.507 38.000 -0.244 0.000 1.223 55 I HN 0.085 nan 8.210 nan 0.000 0.435 56 V N 4.212 124.053 119.914 -0.122 0.000 3.653 56 V HA 0.276 4.397 4.120 0.000 0.000 0.281 56 V C 0.709 176.743 176.094 -0.099 0.000 1.132 56 V CA -1.078 61.160 62.300 -0.103 0.000 0.915 56 V CB 0.539 32.310 31.823 -0.088 0.000 1.241 56 V HN 0.667 nan 8.190 nan 0.000 0.441 57 N N 2.042 120.686 118.700 -0.093 0.000 1.754 57 N HA -0.132 4.608 4.740 0.000 0.000 0.295 57 N C 0.235 175.684 175.510 -0.101 0.000 1.315 57 N CA 0.807 53.798 53.050 -0.098 0.000 0.950 57 N CB -0.385 38.046 38.487 -0.094 0.000 1.311 57 N HN 0.874 nan 8.380 nan 0.000 0.479 58 A N 3.551 126.314 122.820 -0.095 0.000 2.524 58 A HA -0.025 4.295 4.320 0.000 0.000 0.271 58 A C 0.610 178.133 177.584 -0.102 0.000 1.097 58 A CA 0.341 52.334 52.037 -0.075 0.000 0.791 58 A CB 0.023 19.003 19.000 -0.033 0.000 1.028 58 A HN 0.469 nan 8.150 nan 0.000 0.518 59 K N 2.536 122.878 120.400 -0.096 0.000 2.159 59 K HA 0.394 4.714 4.320 0.000 0.000 0.266 59 K C 0.154 176.750 176.600 -0.005 0.000 0.975 59 K CA -0.557 55.638 56.287 -0.153 0.000 0.865 59 K CB 1.074 33.509 32.500 -0.108 0.000 1.087 59 K HN 0.634 nan 8.250 nan 0.000 0.446 60 F N 1.433 121.385 119.950 0.003 0.000 2.167 60 F HA -0.308 4.219 4.527 0.001 0.000 0.301 60 F C 1.561 177.363 175.800 0.003 0.000 1.066 60 F CA 0.796 58.793 58.000 -0.004 0.000 1.285 60 F CB -0.050 38.950 39.000 -0.000 0.000 1.032 60 F HN 0.633 nan 8.300 nan 0.000 0.495 61 E N 0.136 120.450 120.200 0.189 0.000 2.268 61 E HA -0.156 4.194 4.350 0.000 0.000 0.195 61 E C 1.450 178.164 176.600 0.191 0.000 0.995 61 E CA 1.076 57.565 56.400 0.148 0.000 0.836 61 E CB -0.474 29.290 29.700 0.107 0.000 0.763 61 E HN 0.382 nan 8.360 nan 0.000 0.491 62 D N 0.250 120.722 120.400 0.121 0.000 2.269 62 D HA -0.022 4.619 4.640 0.000 0.000 0.208 62 D C 0.100 176.478 176.300 0.131 0.000 0.963 62 D CA 0.459 54.496 54.000 0.061 0.000 0.864 62 D CB -0.183 40.608 40.800 -0.016 0.000 0.936 62 D HN -0.043 nan 8.370 nan 0.000 0.505 63 S N 0.277 116.032 115.700 0.092 0.000 2.525 63 S HA 0.449 4.919 4.470 0.000 0.000 0.285 63 S C 0.727 175.263 174.600 -0.107 0.000 1.283 63 S CA 0.159 58.341 58.200 -0.031 0.000 1.072 63 S CB 1.136 64.316 63.200 -0.033 0.000 0.867 63 S HN 0.429 nan 8.310 nan 0.000 0.492 64 G N 1.890 110.434 108.800 -0.426 0.000 2.325 64 G HA2 0.337 4.298 3.960 0.000 0.000 0.295 64 G HA3 0.337 4.298 3.960 0.000 0.000 0.295 64 G C -1.873 172.723 174.900 -0.507 0.000 1.274 64 G CA -0.815 43.979 45.100 -0.511 0.000 0.857 64 G HN 0.569 nan 8.290 nan 0.000 0.499 65 E N -0.080 120.045 120.200 -0.124 0.000 2.133 65 E HA 0.612 4.962 4.350 0.000 0.000 0.274 65 E C -1.289 175.352 176.600 0.068 0.000 0.930 65 E CA -0.546 55.931 56.400 0.127 0.000 0.770 65 E CB 0.942 30.768 29.700 0.211 0.000 1.104 65 E HN 0.378 nan 8.360 nan 0.000 0.403 66 Y N 2.618 122.995 120.300 0.128 0.000 2.621 66 Y HA 0.504 5.055 4.550 0.001 0.000 0.334 66 Y C -0.128 175.903 175.900 0.219 0.000 1.074 66 Y CA -0.664 57.541 58.100 0.175 0.000 1.149 66 Y CB 1.832 40.332 38.460 0.067 0.000 1.302 66 Y HN 0.468 nan 8.280 nan 0.000 0.501 67 K N -0.525 120.200 120.400 0.543 0.000 2.660 67 K HA 0.684 5.004 4.320 0.000 0.000 0.285 67 K C -1.888 175.042 176.600 0.550 0.000 0.997 67 K CA -0.902 55.652 56.287 0.444 0.000 0.861 67 K CB 0.946 33.599 32.500 0.256 0.000 1.469 67 K HN 0.790 nan 8.250 nan 0.000 0.395 68 c N -0.474 118.271 118.600 0.241 0.000 2.802 68 c HA 0.828 5.398 4.570 0.000 0.000 0.307 68 c C -0.931 173.061 174.090 -0.163 0.000 1.222 68 c CA -0.410 55.838 56.329 -0.137 0.000 1.580 68 c CB 1.418 43.499 42.510 -0.716 0.000 2.119 68 c HN 1.014 nan 8.230 nan 0.000 0.479 69 Q N 1.357 121.024 119.800 -0.221 0.000 2.377 69 Q HA 0.485 4.825 4.340 0.000 0.000 0.279 69 Q C -1.261 174.586 176.000 -0.256 0.000 1.049 69 Q CA -0.406 55.287 55.803 -0.184 0.000 0.825 69 Q CB 1.785 30.539 28.738 0.027 0.000 1.401 69 Q HN 0.963 nan 8.270 nan 0.000 0.404 70 H N 1.204 120.265 119.070 -0.014 0.000 2.748 70 H HA 0.113 4.670 4.556 0.001 0.000 0.288 70 H C 0.375 175.715 175.328 0.019 0.000 1.539 70 H CA -0.315 55.735 56.048 0.003 0.000 1.577 70 H CB 0.912 30.701 29.762 0.045 0.000 1.721 70 H HN 0.712 nan 8.280 nan 0.000 0.869 71 Q N 0.344 120.257 119.800 0.188 0.000 2.061 71 Q HA -0.161 4.180 4.340 0.000 0.000 0.204 71 Q C 0.727 176.775 176.000 0.079 0.000 0.984 71 Q CA 1.743 57.603 55.803 0.096 0.000 0.846 71 Q CB 0.212 28.986 28.738 0.060 0.000 0.902 71 Q HN 0.578 nan 8.270 nan 0.000 0.421 72 Q N -0.111 119.740 119.800 0.086 0.000 2.719 72 Q HA 0.419 4.759 4.340 0.000 0.000 0.376 72 Q C -1.752 174.291 176.000 0.072 0.000 0.856 72 Q CA -0.386 55.454 55.803 0.061 0.000 1.038 72 Q CB 0.796 29.558 28.738 0.041 0.000 1.418 72 Q HN 0.072 nan 8.270 nan 0.000 0.395 73 V N 0.987 120.951 119.914 0.084 0.000 2.971 73 V HA 0.407 4.528 4.120 0.000 0.000 0.309 73 V C -0.480 175.634 176.094 0.032 0.000 1.130 73 V CA -1.230 61.114 62.300 0.073 0.000 0.964 73 V CB 2.200 34.101 31.823 0.130 0.000 1.029 73 V HN 0.425 nan 8.190 nan 0.000 0.427 74 N N 2.961 121.670 118.700 0.014 0.000 2.470 74 N HA 0.162 4.902 4.740 0.000 0.000 0.268 74 N C 0.125 175.617 175.510 -0.030 0.000 1.136 74 N CA -0.269 52.774 53.050 -0.011 0.000 0.961 74 N CB 0.789 39.270 38.487 -0.010 0.000 1.067 74 N HN 0.906 nan 8.380 nan 0.000 0.468 75 E N 0.172 120.337 120.200 -0.058 0.000 2.696 75 E HA -0.060 4.290 4.350 0.000 0.000 0.270 75 E C 0.035 176.609 176.600 -0.044 0.000 0.958 75 E CA -0.006 56.350 56.400 -0.072 0.000 0.964 75 E CB 0.096 29.697 29.700 -0.164 0.000 0.948 75 E HN 0.556 nan 8.360 nan 0.000 0.472 76 S N 2.692 118.377 115.700 -0.024 0.000 2.584 76 S HA -0.010 4.461 4.470 0.000 0.000 0.270 76 S C 0.239 174.855 174.600 0.026 0.000 1.346 76 S CA -0.833 57.369 58.200 0.004 0.000 1.018 76 S CB 0.818 64.029 63.200 0.018 0.000 0.899 76 S HN 0.523 nan 8.310 nan 0.000 0.542 77 E N 2.634 122.854 120.200 0.032 0.000 2.292 77 E HA 0.201 4.551 4.350 0.000 0.000 0.265 77 E C -2.030 174.615 176.600 0.075 0.000 1.093 77 E CA -1.546 54.879 56.400 0.042 0.000 0.922 77 E CB -0.426 29.297 29.700 0.038 0.000 1.001 77 E HN 0.490 nan 8.360 nan 0.000 0.444 78 P HA -0.104 nan 4.420 nan 0.000 0.269 78 P C -0.525 176.867 177.300 0.153 0.000 1.200 78 P CA 0.219 63.401 63.100 0.137 0.000 0.779 78 P CB 0.532 32.305 31.700 0.123 0.000 0.841 79 V N 2.047 122.080 119.914 0.199 0.000 2.789 79 V HA 0.327 4.447 4.120 0.000 0.000 0.311 79 V C -0.959 175.291 176.094 0.260 0.000 1.073 79 V CA -0.591 61.822 62.300 0.187 0.000 0.921 79 V CB 1.910 33.805 31.823 0.120 0.000 1.009 79 V HN 0.392 nan 8.190 nan 0.000 0.426 80 Y N 4.123 124.500 120.300 0.127 0.000 2.342 80 Y HA 0.748 5.298 4.550 0.001 0.000 0.334 80 Y C -0.631 175.351 175.900 0.136 0.000 1.067 80 Y CA -0.654 57.533 58.100 0.145 0.000 1.128 80 Y CB 1.769 40.291 38.460 0.102 0.000 1.200 80 Y HN 0.579 nan 8.280 nan 0.000 0.464 81 L N 5.689 126.745 121.223 -0.279 0.000 2.333 81 L HA 0.518 4.858 4.340 0.000 0.000 0.280 81 L C -1.173 175.587 176.870 -0.184 0.000 1.004 81 L CA -0.396 54.374 54.840 -0.116 0.000 0.820 81 L CB 1.670 43.675 42.059 -0.091 0.000 1.247 81 L HN 0.736 nan 8.230 nan 0.000 0.416 82 E N 3.339 123.575 120.200 0.061 0.000 2.199 82 E HA 0.646 4.997 4.350 0.000 0.000 0.269 82 E C -1.678 174.893 176.600 -0.049 0.000 0.899 82 E CA -0.796 55.613 56.400 0.016 0.000 0.772 82 E CB 2.076 31.858 29.700 0.136 0.000 1.155 82 E HN 0.515 nan 8.360 nan 0.000 0.408 83 V N 4.540 124.335 119.914 -0.199 0.000 2.513 83 V HA 0.526 4.646 4.120 0.000 0.000 0.299 83 V C -0.792 175.173 176.094 -0.214 0.000 1.035 83 V CA -0.543 61.751 62.300 -0.010 0.000 0.889 83 V CB 1.003 32.938 31.823 0.186 0.000 0.988 83 V HN 0.544 nan 8.190 nan 0.000 0.440 84 F N 1.232 121.373 119.950 0.317 0.000 2.611 84 F HA 0.703 5.230 4.527 0.000 0.000 0.324 84 F C 0.280 176.486 175.800 0.676 0.000 1.061 84 F CA -0.745 57.487 58.000 0.385 0.000 0.954 84 F CB 2.257 41.442 39.000 0.309 0.000 1.301 84 F HN 0.367 nan 8.300 nan 0.000 0.482 85 S N 1.459 117.608 115.700 0.749 0.000 2.756 85 S HA 0.611 5.082 4.470 0.000 0.000 0.303 85 S C -1.673 173.131 174.600 0.340 0.000 1.135 85 S CA -0.239 58.331 58.200 0.616 0.000 1.066 85 S CB 0.467 63.920 63.200 0.421 0.000 1.008 85 S HN 0.729 nan 8.310 nan 0.000 0.482 86 D N 2.382 122.919 120.400 0.229 0.000 2.807 86 D HA 0.119 4.759 4.640 0.000 0.000 0.279 86 D C 0.143 176.439 176.300 -0.007 0.000 1.247 86 D CA -0.466 53.597 54.000 0.105 0.000 0.749 86 D CB 0.498 41.529 40.800 0.386 0.000 1.264 86 D HN 0.507 nan 8.370 nan 0.000 0.421 87 W N 0.624 121.915 121.300 -0.015 0.000 2.378 87 W HA 0.113 4.774 4.660 0.000 0.000 0.313 87 W C 0.690 177.305 176.519 0.160 0.000 1.197 87 W CA 0.769 58.048 57.345 -0.109 0.000 1.304 87 W CB 0.169 29.335 29.460 -0.490 0.000 1.148 87 W HN 0.169 nan 8.180 nan 0.000 0.494 88 L N 0.722 122.212 121.223 0.445 0.000 2.365 88 L HA 0.425 4.765 4.340 0.000 0.000 0.273 88 L C -0.909 176.110 176.870 0.249 0.000 1.000 88 L CA -0.999 54.050 54.840 0.349 0.000 0.819 88 L CB 2.020 44.211 42.059 0.221 0.000 1.284 88 L HN -0.305 nan 8.230 nan 0.000 0.418 89 L N 3.885 125.136 121.223 0.047 0.000 2.381 89 L HA 0.526 4.866 4.340 0.000 0.000 0.274 89 L C -1.094 175.638 176.870 -0.230 0.000 0.988 89 L CA -0.513 54.172 54.840 -0.258 0.000 0.824 89 L CB 1.858 43.464 42.059 -0.756 0.000 1.263 89 L HN 0.455 nan 8.230 nan 0.000 0.410 90 L N 4.786 125.886 121.223 -0.204 0.000 2.283 90 L HA 0.454 4.794 4.340 0.000 0.000 0.287 90 L C -0.416 176.304 176.870 -0.250 0.000 1.073 90 L CA 0.480 55.233 54.840 -0.145 0.000 0.822 90 L CB 0.571 42.620 42.059 -0.018 0.000 1.186 90 L HN 0.720 nan 8.230 nan 0.000 0.436 91 Q N 4.168 123.745 119.800 -0.372 0.000 2.256 91 Q HA 0.784 5.125 4.340 0.000 0.000 0.257 91 Q C -0.798 174.916 176.000 -0.478 0.000 0.936 91 Q CA -0.676 54.814 55.803 -0.521 0.000 0.903 91 Q CB 1.854 29.999 28.738 -0.989 0.000 1.263 91 Q HN 0.845 nan 8.270 nan 0.000 0.440 92 A N 1.008 123.702 122.820 -0.209 0.000 2.386 92 A HA 0.462 4.783 4.320 0.000 0.000 0.311 92 A C 0.747 178.508 177.584 0.295 0.000 1.068 92 A CA -0.502 51.522 52.037 -0.020 0.000 0.743 92 A CB 1.280 20.274 19.000 -0.009 0.000 1.258 92 A HN 0.862 nan 8.150 nan 0.000 0.429 93 S N 1.527 117.513 115.700 0.477 0.000 2.354 93 S HA 0.183 4.653 4.470 0.000 0.000 0.219 93 S C 0.973 175.709 174.600 0.226 0.000 1.035 93 S CA 1.321 59.797 58.200 0.459 0.000 1.037 93 S CB -0.411 63.030 63.200 0.402 0.000 0.956 93 S HN 2.113 nan 8.310 nan 0.000 0.428 94 A N 0.061 122.980 122.820 0.165 0.000 2.469 94 A HA 0.705 5.026 4.320 0.000 0.000 0.299 94 A C 0.289 177.928 177.584 0.091 0.000 1.098 94 A CA -0.669 51.434 52.037 0.110 0.000 0.737 94 A CB 1.209 20.260 19.000 0.085 0.000 1.312 94 A HN 0.291 nan 8.150 nan 0.000 0.414 95 E N -0.266 119.984 120.200 0.083 0.000 2.364 95 E HA 0.162 4.512 4.350 0.000 0.000 0.196 95 E C -0.471 176.169 176.600 0.066 0.000 0.990 95 E CA 0.631 57.076 56.400 0.075 0.000 0.886 95 E CB 0.588 30.338 29.700 0.083 0.000 0.866 95 E HN 0.409 nan 8.360 nan 0.000 0.493 96 V N 1.807 121.758 119.914 0.061 0.000 2.588 96 V HA 0.354 4.474 4.120 0.000 0.000 0.304 96 V C -0.283 175.839 176.094 0.047 0.000 1.042 96 V CA -0.844 61.487 62.300 0.053 0.000 0.877 96 V CB 1.888 33.740 31.823 0.049 0.000 0.996 96 V HN -0.174 nan 8.190 nan 0.000 0.425 97 V N 3.979 123.918 119.914 0.042 0.000 2.962 97 V HA 0.541 4.661 4.120 0.000 0.000 0.313 97 V C -0.297 175.815 176.094 0.029 0.000 1.099 97 V CA -0.853 61.468 62.300 0.035 0.000 0.971 97 V CB 2.459 34.301 31.823 0.030 0.000 1.028 97 V HN 0.736 nan 8.190 nan 0.000 0.430 98 M N 2.091 121.706 119.600 0.026 0.000 2.120 98 M HA 0.311 4.791 4.480 0.000 0.000 0.354 98 M C 0.350 176.660 176.300 0.017 0.000 1.287 98 M CA 0.051 55.364 55.300 0.022 0.000 1.103 98 M CB 0.377 32.989 32.600 0.021 0.000 1.623 98 M HN 0.847 nan 8.290 nan 0.000 0.471 99 E N 1.310 121.520 120.200 0.016 0.000 2.900 99 E HA 0.018 4.368 4.350 0.000 0.000 0.259 99 E C 1.030 177.636 176.600 0.009 0.000 0.918 99 E CA 1.345 57.752 56.400 0.013 0.000 0.960 99 E CB 0.293 30.000 29.700 0.012 0.000 0.908 99 E HN 0.950 nan 8.360 nan 0.000 0.511 100 G N 3.355 112.158 108.800 0.005 0.000 2.259 100 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 100 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 100 G C 0.273 175.174 174.900 0.001 0.000 1.001 100 G CA -0.041 45.060 45.100 0.002 0.000 0.627 100 G HN 0.512 nan 8.290 nan 0.000 0.501 101 Q N 1.387 121.190 119.800 0.005 0.000 2.500 101 Q HA 0.456 4.796 4.340 0.000 0.000 0.215 101 Q C -2.132 173.863 176.000 -0.009 0.000 1.062 101 Q CA -1.176 54.633 55.803 0.010 0.000 0.996 101 Q CB 0.514 29.266 28.738 0.023 0.000 1.239 101 Q HN 0.418 nan 8.270 nan 0.000 0.578 102 P HA 0.339 nan 4.420 nan 0.000 0.284 102 P C -1.141 176.114 177.300 -0.074 0.000 1.258 102 P CA -0.537 62.533 63.100 -0.050 0.000 0.824 102 P CB 1.125 32.883 31.700 0.096 0.000 1.038 103 L N 3.379 124.410 121.223 -0.320 0.000 2.439 103 L HA 0.555 4.895 4.340 0.000 0.000 0.270 103 L C -1.652 174.931 176.870 -0.478 0.000 0.972 103 L CA -0.440 54.261 54.840 -0.232 0.000 0.836 103 L CB 1.009 42.965 42.059 -0.171 0.000 1.255 103 L HN 0.136 nan 8.230 nan 0.000 0.404 104 F N 5.532 125.485 119.950 0.006 0.000 2.493 104 F HA 0.637 5.165 4.527 0.000 0.000 0.329 104 F C -0.474 175.298 175.800 -0.047 0.000 1.126 104 F CA -0.631 57.377 58.000 0.015 0.000 0.937 104 F CB 1.546 40.639 39.000 0.155 0.000 1.146 104 F HN 0.164 nan 8.300 nan 0.000 0.442 105 L N 3.570 124.756 121.223 -0.062 0.000 2.334 105 L HA 0.713 5.053 4.340 0.000 0.000 0.273 105 L C -0.383 176.365 176.870 -0.203 0.000 1.013 105 L CA -0.954 53.765 54.840 -0.202 0.000 0.816 105 L CB 2.484 44.355 42.059 -0.315 0.000 1.278 105 L HN 0.609 nan 8.230 nan 0.000 0.431 106 R N 1.351 121.699 120.500 -0.254 0.000 2.533 106 R HA 0.350 4.690 4.340 0.000 0.000 0.288 106 R C -1.547 174.715 176.300 -0.064 0.000 1.039 106 R CA -0.510 55.474 56.100 -0.193 0.000 0.909 106 R CB 1.954 31.924 30.300 -0.549 0.000 1.195 106 R HN 0.743 nan 8.270 nan 0.000 0.438 107 c N 4.909 123.569 118.600 0.101 0.000 2.289 107 c HA 0.326 4.896 4.570 0.000 0.000 0.340 107 c C -0.275 173.817 174.090 0.003 0.000 1.152 107 c CA -0.238 56.085 56.329 -0.010 0.000 1.650 107 c CB -1.185 41.212 42.510 -0.188 0.000 2.203 107 c HN 0.766 nan 8.230 nan 0.000 0.511 108 H N 3.246 122.224 119.070 -0.153 0.000 2.517 108 H HA 0.535 5.091 4.556 0.000 0.000 0.317 108 H C 0.594 175.953 175.328 0.051 0.000 1.080 108 H CA 0.866 56.835 56.048 -0.131 0.000 1.301 108 H CB 1.102 30.683 29.762 -0.301 0.000 1.425 108 H HN 0.822 nan 8.280 nan 0.000 0.471 109 G N 3.752 112.412 108.800 -0.234 0.000 2.562 109 G HA2 0.060 4.021 3.960 0.000 0.000 0.275 109 G HA3 0.060 4.021 3.960 0.000 0.000 0.275 109 G C -0.738 174.125 174.900 -0.062 0.000 1.196 109 G CA -0.829 44.240 45.100 -0.052 0.000 0.908 109 G HN 0.650 nan 8.290 nan 0.000 0.524 110 W N 0.663 121.876 121.300 -0.143 0.000 2.237 110 W HA 0.339 4.999 4.660 0.000 0.000 0.335 110 W C 0.707 176.791 176.519 -0.725 0.000 1.230 110 W CA -0.690 56.316 57.345 -0.565 0.000 1.253 110 W CB 0.277 29.273 29.460 -0.773 0.000 1.129 110 W HN 0.727 nan 8.180 nan 0.000 0.590 111 R N 3.563 123.201 120.500 -1.437 0.000 3.610 111 R HA -0.341 3.999 4.340 0.000 0.000 0.274 111 R C 0.713 176.592 176.300 -0.700 0.000 1.123 111 R CA 1.106 56.537 56.100 -1.116 0.000 0.747 111 R CB -1.713 27.795 30.300 -1.319 0.000 1.149 111 R HN 0.663 nan 8.270 nan 0.000 0.471 112 N N -0.882 117.539 118.700 -0.465 0.000 2.696 112 N HA -0.216 4.524 4.740 0.000 0.000 0.249 112 N C -0.015 175.425 175.510 -0.116 0.000 1.090 112 N CA 1.450 54.367 53.050 -0.221 0.000 0.716 112 N CB -0.465 37.963 38.487 -0.098 0.000 1.020 112 N HN 0.380 nan 8.380 nan 0.000 0.548 113 W N 0.450 121.645 121.300 -0.175 0.000 1.624 113 W HA 0.264 4.924 4.660 0.000 0.000 0.380 113 W C 0.929 177.308 176.519 -0.233 0.000 1.766 113 W CA 0.165 57.381 57.345 -0.215 0.000 1.952 113 W CB -0.173 29.108 29.460 -0.298 0.000 1.468 113 W HN 0.045 nan 8.180 nan 0.000 0.784 114 D N 0.145 120.534 120.400 -0.019 0.000 2.278 114 D HA 0.344 4.984 4.640 0.000 0.000 0.245 114 D C -0.837 175.252 176.300 -0.352 0.000 1.052 114 D CA -0.286 53.577 54.000 -0.229 0.000 0.834 114 D CB 2.223 42.856 40.800 -0.278 0.000 1.194 114 D HN -0.202 nan 8.370 nan 0.000 0.481 115 V N 2.865 122.535 119.914 -0.405 0.000 2.581 115 V HA 0.443 4.563 4.120 0.000 0.000 0.303 115 V C -0.643 175.114 176.094 -0.562 0.000 1.041 115 V CA -0.692 61.416 62.300 -0.320 0.000 0.907 115 V CB 1.074 32.823 31.823 -0.123 0.000 0.994 115 V HN 0.435 nan 8.190 nan 0.000 0.442 116 Y N 0.684 120.909 120.300 -0.126 0.000 2.659 116 Y HA 0.493 5.043 4.550 0.000 0.000 0.333 116 Y C 0.756 176.560 175.900 -0.160 0.000 1.064 116 Y CA -1.389 56.549 58.100 -0.269 0.000 1.141 116 Y CB 1.194 39.378 38.460 -0.460 0.000 1.316 116 Y HN 0.526 nan 8.280 nan 0.000 0.509 117 K N 0.304 120.698 120.400 -0.011 0.000 3.278 117 K HA -0.157 4.164 4.320 0.000 0.000 0.270 117 K C -1.139 175.566 176.600 0.175 0.000 0.955 117 K CA 0.061 56.443 56.287 0.159 0.000 0.723 117 K CB -1.294 31.350 32.500 0.240 0.000 1.382 117 K HN 0.290 nan 8.250 nan 0.000 0.461 118 V N 1.552 121.499 119.914 0.055 0.000 2.649 118 V HA 0.367 4.488 4.120 0.000 0.000 0.292 118 V C 0.553 176.759 176.094 0.187 0.000 1.055 118 V CA 0.001 62.346 62.300 0.075 0.000 1.023 118 V CB 1.113 32.934 31.823 -0.005 0.000 0.992 118 V HN 0.206 nan 8.190 nan 0.000 0.480 119 I N 4.626 125.299 120.570 0.171 0.000 2.571 119 I HA 0.407 4.577 4.170 0.000 0.000 0.289 119 I C -1.269 174.952 176.117 0.173 0.000 1.115 119 I CA -0.543 60.915 61.300 0.263 0.000 1.045 119 I CB 1.911 40.126 38.000 0.357 0.000 1.238 119 I HN 0.413 nan 8.210 nan 0.000 0.424 120 Y N 4.507 124.938 120.300 0.220 0.000 2.376 120 Y HA 0.574 5.124 4.550 0.000 0.000 0.325 120 Y C -0.758 175.203 175.900 0.102 0.000 1.199 120 Y CA -0.237 57.993 58.100 0.216 0.000 1.206 120 Y CB 1.260 39.835 38.460 0.193 0.000 1.229 120 Y HN 0.301 nan 8.280 nan 0.000 0.480 121 Y N 1.045 121.273 120.300 -0.121 0.000 2.406 121 Y HA 0.407 4.957 4.550 0.000 0.000 0.340 121 Y C -0.415 175.293 175.900 -0.320 0.000 0.975 121 Y CA -1.682 56.191 58.100 -0.378 0.000 1.056 121 Y CB 2.063 39.883 38.460 -1.067 0.000 1.210 121 Y HN 0.347 nan 8.280 nan 0.000 0.448 122 K N 3.210 123.503 120.400 -0.178 0.000 2.450 122 K HA 0.281 4.601 4.320 0.000 0.000 0.257 122 K C -1.099 175.363 176.600 -0.231 0.000 0.953 122 K CA -0.352 55.667 56.287 -0.447 0.000 0.844 122 K CB 0.675 32.793 32.500 -0.636 0.000 1.103 122 K HN 0.786 nan 8.250 nan 0.000 0.429 123 D N 3.695 124.000 120.400 -0.158 0.000 2.699 123 D HA -0.174 4.467 4.640 0.000 0.000 0.239 123 D C 0.664 176.985 176.300 0.035 0.000 1.136 123 D CA 1.676 55.651 54.000 -0.042 0.000 0.668 123 D CB -1.027 39.731 40.800 -0.070 0.000 1.060 123 D HN 1.128 nan 8.370 nan 0.000 0.429 124 G N -0.573 108.305 108.800 0.130 0.000 2.189 124 G HA2 -0.348 3.612 3.960 0.000 0.000 0.267 124 G HA3 -0.348 3.612 3.960 0.000 0.000 0.267 124 G C 0.150 175.167 174.900 0.195 0.000 0.975 124 G CA 0.746 45.974 45.100 0.214 0.000 0.644 124 G HN 0.443 nan 8.290 nan 0.000 0.537 125 E N 0.558 120.800 120.200 0.069 0.000 2.216 125 E HA 0.614 4.965 4.350 0.000 0.000 0.279 125 E C 0.618 177.091 176.600 -0.211 0.000 0.997 125 E CA 0.149 56.531 56.400 -0.030 0.000 0.817 125 E CB 1.536 31.202 29.700 -0.057 0.000 1.096 125 E HN 0.660 nan 8.360 nan 0.000 0.393 126 A N 2.870 125.483 122.820 -0.346 0.000 2.477 126 A HA 0.160 4.480 4.320 0.000 0.000 0.246 126 A C 0.455 177.838 177.584 -0.334 0.000 1.078 126 A CA -0.038 51.607 52.037 -0.652 0.000 0.770 126 A CB 0.256 18.990 19.000 -0.443 0.000 1.011 126 A HN 0.544 nan 8.150 nan 0.000 0.494 127 L N 0.936 121.998 121.223 -0.269 0.000 2.738 127 L HA 0.417 4.758 4.340 0.000 0.000 0.175 127 L C 0.306 177.182 176.870 0.009 0.000 1.125 127 L CA 1.367 56.165 54.840 -0.070 0.000 0.857 127 L CB -0.000 42.073 42.059 0.024 0.000 1.300 127 L HN 0.601 nan 8.230 nan 0.000 0.499 128 K N -0.952 119.518 120.400 0.117 0.000 2.443 128 K HA 0.436 4.756 4.320 0.000 0.000 0.251 128 K C -1.884 174.859 176.600 0.238 0.000 0.972 128 K CA -0.504 55.879 56.287 0.160 0.000 0.833 128 K CB 2.433 35.119 32.500 0.310 0.000 1.317 128 K HN -0.026 nan 8.250 nan 0.000 0.441 129 Y N 0.167 120.384 120.300 -0.139 0.000 2.479 129 Y HA 0.548 5.098 4.550 0.000 0.000 0.338 129 Y C -2.100 173.606 175.900 -0.323 0.000 1.055 129 Y CA -0.657 57.397 58.100 -0.078 0.000 1.023 129 Y CB 1.333 39.748 38.460 -0.074 0.000 1.287 129 Y HN 0.679 nan 8.280 nan 0.000 0.447 130 W N 4.365 125.136 121.300 -0.881 0.000 3.042 130 W HA 0.429 5.089 4.660 0.000 0.000 0.342 130 W C -0.758 175.382 176.519 -0.632 0.000 1.240 130 W CA -0.732 56.233 57.345 -0.634 0.000 1.166 130 W CB 0.455 29.821 29.460 -0.157 0.000 1.469 130 W HN 0.580 nan 8.180 nan 0.000 0.579 131 Y N 0.665 120.938 120.300 -0.044 0.000 2.380 131 Y HA 0.239 4.789 4.550 0.001 0.000 0.255 131 Y C 0.925 176.947 175.900 0.203 0.000 1.051 131 Y CA 1.186 59.342 58.100 0.094 0.000 1.097 131 Y CB -0.307 38.248 38.460 0.158 0.000 1.034 131 Y HN 0.172 nan 8.280 nan 0.000 0.479 132 E N 3.096 123.516 120.200 0.368 0.000 2.417 132 E HA -0.035 4.315 4.350 0.000 0.000 0.261 132 E C -0.067 176.551 176.600 0.030 0.000 1.000 132 E CA -0.085 56.392 56.400 0.128 0.000 0.919 132 E CB 0.071 29.906 29.700 0.225 0.000 0.955 132 E HN 0.480 nan 8.360 nan 0.000 0.455 133 N N 3.014 121.649 118.700 -0.108 0.000 2.235 133 N HA -0.081 4.659 4.740 0.000 0.000 0.231 133 N C -0.130 175.302 175.510 -0.131 0.000 1.330 133 N CA 0.384 53.391 53.050 -0.073 0.000 0.898 133 N CB 0.697 39.130 38.487 -0.089 0.000 1.151 133 N HN 0.534 nan 8.380 nan 0.000 0.472 134 H N -1.751 117.125 119.070 -0.324 0.000 3.199 134 H HA 0.463 5.019 4.556 0.000 0.000 0.292 134 H C -1.312 173.916 175.328 -0.165 0.000 1.600 134 H CA -0.743 55.019 56.048 -0.476 0.000 1.235 134 H CB 0.982 29.968 29.762 -1.292 0.000 1.839 134 H HN 0.592 nan 8.280 nan 0.000 0.623 135 N N 1.398 119.544 118.700 -0.924 0.000 2.762 135 N HA 0.160 4.900 4.740 0.000 0.000 0.252 135 N C -0.748 174.533 175.510 -0.381 0.000 1.269 135 N CA -0.398 52.372 53.050 -0.466 0.000 0.799 135 N CB 1.044 39.319 38.487 -0.354 0.000 1.173 135 N HN 0.600 nan 8.380 nan 0.000 0.516 136 I N 1.315 121.664 120.570 -0.368 0.000 3.136 136 I HA -0.162 4.008 4.170 0.000 0.000 0.298 136 I C 0.137 176.126 176.117 -0.214 0.000 1.232 136 I CA 0.955 62.077 61.300 -0.296 0.000 1.379 136 I CB 0.102 37.706 38.000 -0.659 0.000 1.411 136 I HN 0.237 nan 8.210 nan 0.000 0.532 137 S N 7.498 123.130 115.700 -0.113 0.000 2.549 137 S HA 0.718 5.188 4.470 0.000 0.000 0.297 137 S C -0.584 173.835 174.600 -0.301 0.000 1.115 137 S CA -0.748 57.305 58.200 -0.246 0.000 1.059 137 S CB 1.235 64.379 63.200 -0.093 0.000 1.046 137 S HN 0.584 nan 8.310 nan 0.000 0.506 138 I N 3.485 123.736 120.570 -0.533 0.000 2.512 138 I HA 0.225 4.395 4.170 0.000 0.000 0.287 138 I C 1.126 177.007 176.117 -0.393 0.000 1.069 138 I CA -0.562 60.525 61.300 -0.354 0.000 1.056 138 I CB 2.415 40.258 38.000 -0.262 0.000 1.229 138 I HN 0.908 nan 8.210 nan 0.000 0.429 139 T N 1.969 116.394 114.554 -0.214 0.000 2.764 139 T HA 0.006 4.356 4.350 0.000 0.000 0.243 139 T C 0.919 175.568 174.700 -0.085 0.000 1.065 139 T CA 0.481 62.503 62.100 -0.130 0.000 1.219 139 T CB -0.154 68.681 68.868 -0.055 0.000 0.918 139 T HN 0.449 nan 8.240 nan 0.000 0.409 140 N N 2.623 121.290 118.700 -0.055 0.000 2.411 140 N HA 0.411 5.151 4.740 0.000 0.000 0.259 140 N C -1.028 174.458 175.510 -0.039 0.000 1.103 140 N CA -0.169 52.861 53.050 -0.032 0.000 0.954 140 N CB 1.015 39.491 38.487 -0.018 0.000 1.085 140 N HN 0.662 nan 8.380 nan 0.000 0.485 141 A N 3.443 126.244 122.820 -0.031 0.000 2.274 141 A HA 0.482 4.803 4.320 0.000 0.000 0.309 141 A C 0.257 177.838 177.584 -0.006 0.000 1.226 141 A CA -0.457 51.565 52.037 -0.025 0.000 0.853 141 A CB 0.367 19.352 19.000 -0.025 0.000 1.146 141 A HN 0.633 nan 8.150 nan 0.000 0.518 142 T N 1.494 116.048 114.554 0.000 0.000 2.918 142 T HA 0.254 4.604 4.350 0.000 0.000 0.283 142 T C 1.367 176.078 174.700 0.018 0.000 1.001 142 T CA -0.222 61.883 62.100 0.009 0.000 1.041 142 T CB 1.696 70.570 68.868 0.009 0.000 1.028 142 T HN 0.595 nan 8.240 nan 0.000 0.511 143 V N 1.067 120.992 119.914 0.018 0.000 2.809 143 V HA -0.060 4.060 4.120 0.000 0.000 0.256 143 V C 1.843 177.954 176.094 0.029 0.000 1.080 143 V CA 1.705 64.020 62.300 0.024 0.000 1.102 143 V CB -0.575 31.260 31.823 0.019 0.000 0.705 143 V HN 0.846 nan 8.190 nan 0.000 0.475 144 E N -0.261 119.954 120.200 0.024 0.000 2.418 144 E HA -0.130 4.220 4.350 0.000 0.000 0.197 144 E C 1.632 178.254 176.600 0.037 0.000 1.026 144 E CA 0.895 57.309 56.400 0.023 0.000 0.862 144 E CB -0.110 29.598 29.700 0.014 0.000 0.799 144 E HN 0.600 nan 8.360 nan 0.000 0.518 145 D N 0.394 120.827 120.400 0.055 0.000 2.312 145 D HA -0.013 4.627 4.640 0.000 0.000 0.211 145 D C 0.008 176.406 176.300 0.163 0.000 0.964 145 D CA 0.446 54.509 54.000 0.105 0.000 0.877 145 D CB 0.101 40.951 40.800 0.082 0.000 0.924 145 D HN 0.006 nan 8.370 nan 0.000 0.515 146 S N 0.184 115.948 115.700 0.107 0.000 2.516 146 S HA 0.461 4.932 4.470 0.000 0.000 0.282 146 S C 0.670 175.322 174.600 0.088 0.000 1.286 146 S CA -0.162 58.108 58.200 0.117 0.000 1.066 146 S CB 1.560 64.803 63.200 0.072 0.000 0.884 146 S HN 0.370 nan 8.310 nan 0.000 0.491 147 G N 1.340 110.213 108.800 0.122 0.000 2.348 147 G HA2 0.499 4.459 3.960 0.000 0.000 0.296 147 G HA3 0.499 4.459 3.960 0.000 0.000 0.296 147 G C -0.968 173.950 174.900 0.030 0.000 1.258 147 G CA -0.252 44.842 45.100 -0.008 0.000 0.868 147 G HN 0.748 nan 8.290 nan 0.000 0.488 148 T N -1.039 113.466 114.554 -0.081 0.000 2.809 148 T HA 0.718 5.068 4.350 0.000 0.000 0.296 148 T C -1.130 173.560 174.700 -0.015 0.000 1.015 148 T CA -0.472 61.656 62.100 0.046 0.000 0.954 148 T CB 0.511 69.423 68.868 0.073 0.000 0.950 148 T HN 0.422 nan 8.240 nan 0.000 0.450 149 Y N 2.973 123.343 120.300 0.117 0.000 2.488 149 Y HA 0.729 5.279 4.550 0.000 0.000 0.325 149 Y C -0.125 175.901 175.900 0.211 0.000 1.204 149 Y CA -0.900 57.272 58.100 0.121 0.000 1.229 149 Y CB 1.340 39.862 38.460 0.104 0.000 1.274 149 Y HN 0.875 nan 8.280 nan 0.000 0.493 150 Y N -1.414 119.073 120.300 0.310 0.000 2.687 150 Y HA 0.592 5.142 4.550 0.000 0.000 0.338 150 Y C -1.430 174.580 175.900 0.183 0.000 1.189 150 Y CA -2.297 55.901 58.100 0.164 0.000 1.097 150 Y CB 0.253 38.743 38.460 0.049 0.000 1.342 150 Y HN 0.855 nan 8.280 nan 0.000 0.461 151 c N 0.612 119.392 118.600 0.299 0.000 2.848 151 c HA 1.029 5.599 4.570 0.000 0.000 0.317 151 c C -0.175 174.017 174.090 0.170 0.000 1.260 151 c CA -0.122 56.270 56.329 0.104 0.000 1.656 151 c CB 1.324 43.696 42.510 -0.230 0.000 2.174 151 c HN 1.378 nan 8.230 nan 0.000 0.479 152 T N -0.693 113.941 114.554 0.135 0.000 2.900 152 T HA 0.904 5.254 4.350 0.000 0.000 0.295 152 T C -0.262 174.512 174.700 0.124 0.000 1.044 152 T CA 0.282 62.470 62.100 0.148 0.000 0.995 152 T CB 1.497 70.471 68.868 0.175 0.000 1.072 152 T HN 2.312 nan 8.240 nan 0.000 0.473 153 G N 0.836 109.717 108.800 0.135 0.000 2.576 153 G HA2 0.541 4.501 3.960 0.000 0.000 0.290 153 G HA3 0.541 4.501 3.960 0.000 0.000 0.290 153 G C -1.940 173.060 174.900 0.167 0.000 1.442 153 G CA -1.053 44.123 45.100 0.128 0.000 0.792 153 G HN 0.834 nan 8.290 nan 0.000 0.491 154 K N 0.562 121.054 120.400 0.153 0.000 2.263 154 K HA 0.624 4.944 4.320 0.000 0.000 0.272 154 K C -0.884 175.847 176.600 0.219 0.000 1.033 154 K CA -0.490 55.904 56.287 0.178 0.000 0.884 154 K CB 1.526 34.106 32.500 0.133 0.000 1.107 154 K HN 0.232 nan 8.250 nan 0.000 0.460 155 V N 6.074 126.182 119.914 0.323 0.000 2.398 155 V HA 0.271 4.391 4.120 0.000 0.000 0.286 155 V C 0.074 176.337 176.094 0.281 0.000 1.026 155 V CA -0.446 61.981 62.300 0.211 0.000 0.868 155 V CB 0.346 32.300 31.823 0.218 0.000 0.982 155 V HN 1.142 nan 8.190 nan 0.000 0.443 156 W N 1.855 123.187 121.300 0.053 0.000 2.081 156 W HA -0.321 4.340 4.660 0.000 0.000 0.296 156 W C 1.393 177.926 176.519 0.024 0.000 1.868 156 W CA 1.481 58.811 57.345 -0.026 0.000 2.096 156 W CB -0.790 28.625 29.460 -0.076 0.000 0.942 156 W HN 0.481 nan 8.180 nan 0.000 0.449 157 Q N -0.509 119.491 119.800 0.333 0.000 2.055 157 Q HA 0.427 4.767 4.340 0.000 0.000 0.226 157 Q C -0.585 175.458 176.000 0.071 0.000 0.805 157 Q CA 0.270 56.164 55.803 0.151 0.000 1.072 157 Q CB 0.770 29.562 28.738 0.091 0.000 1.219 157 Q HN 0.269 nan 8.270 nan 0.000 0.451 158 L N 0.501 121.776 121.223 0.087 0.000 2.354 158 L HA 0.524 4.864 4.340 0.000 0.000 0.264 158 L C -0.447 176.208 176.870 -0.359 0.000 1.008 158 L CA -0.796 53.930 54.840 -0.191 0.000 0.819 158 L CB 2.206 44.049 42.059 -0.360 0.000 1.339 158 L HN -0.057 nan 8.230 nan 0.000 0.420 159 D N 1.010 121.102 120.400 -0.513 0.000 2.264 159 D HA 0.484 5.125 4.640 0.000 0.000 0.249 159 D C -1.260 174.593 176.300 -0.746 0.000 1.070 159 D CA 0.232 54.002 54.000 -0.383 0.000 0.912 159 D CB 1.676 42.358 40.800 -0.198 0.000 1.193 159 D HN 0.201 nan 8.370 nan 0.000 0.427 160 Y N -0.345 119.916 120.300 -0.064 0.000 2.544 160 Y HA 0.248 4.798 4.550 0.000 0.000 0.342 160 Y C 0.105 176.000 175.900 -0.007 0.000 1.062 160 Y CA -1.017 57.040 58.100 -0.071 0.000 1.023 160 Y CB 1.946 40.374 38.460 -0.053 0.000 1.308 160 Y HN 0.233 nan 8.280 nan 0.000 0.457 161 E N 1.323 121.607 120.200 0.140 0.000 2.207 161 E HA 0.637 4.987 4.350 0.000 0.000 0.270 161 E C -0.891 175.765 176.600 0.093 0.000 0.927 161 E CA -0.728 55.703 56.400 0.052 0.000 0.799 161 E CB 1.307 30.950 29.700 -0.095 0.000 1.172 161 E HN 0.645 nan 8.360 nan 0.000 0.404 162 S N 3.013 118.767 115.700 0.089 0.000 2.687 162 S HA 0.342 4.812 4.470 0.000 0.000 0.283 162 S C 0.070 174.690 174.600 0.034 0.000 1.170 162 S CA -1.001 57.255 58.200 0.094 0.000 1.008 162 S CB 1.294 64.559 63.200 0.109 0.000 1.026 162 S HN 0.516 nan 8.310 nan 0.000 0.541 163 E N 2.300 122.513 120.200 0.022 0.000 2.398 163 E HA 0.239 4.589 4.350 0.000 0.000 0.263 163 E C -2.114 174.510 176.600 0.039 0.000 1.046 163 E CA -1.516 54.889 56.400 0.007 0.000 0.908 163 E CB 0.182 29.874 29.700 -0.013 0.000 0.963 163 E HN 0.525 nan 8.360 nan 0.000 0.431 164 P HA 0.187 nan 4.420 nan 0.000 0.279 164 P C -0.780 176.598 177.300 0.130 0.000 1.239 164 P CA -0.527 62.654 63.100 0.135 0.000 0.789 164 P CB 0.844 32.600 31.700 0.092 0.000 0.933 165 L N 3.496 124.827 121.223 0.181 0.000 2.385 165 L HA 0.502 4.842 4.340 0.000 0.000 0.273 165 L C -0.595 176.391 176.870 0.193 0.000 0.990 165 L CA -0.822 54.111 54.840 0.154 0.000 0.821 165 L CB 1.207 43.338 42.059 0.120 0.000 1.279 165 L HN 0.220 nan 8.230 nan 0.000 0.412 166 N N 4.903 123.690 118.700 0.146 0.000 2.518 166 N HA 0.577 5.318 4.740 0.000 0.000 0.283 166 N C -1.024 174.577 175.510 0.151 0.000 1.119 166 N CA 0.014 53.150 53.050 0.143 0.000 0.983 166 N CB 1.373 39.919 38.487 0.098 0.000 1.139 166 N HN 0.562 nan 8.380 nan 0.000 0.465 167 I N 0.826 121.501 120.570 0.175 0.000 2.607 167 I HA 0.217 4.387 4.170 0.000 0.000 0.290 167 I C -0.604 175.587 176.117 0.124 0.000 1.129 167 I CA -0.521 60.870 61.300 0.151 0.000 1.042 167 I CB 2.327 40.441 38.000 0.189 0.000 1.242 167 I HN 0.182 nan 8.210 nan 0.000 0.421 168 T N 5.074 119.680 114.554 0.087 0.000 2.809 168 T HA 0.423 4.774 4.350 0.000 0.000 0.284 168 T C -0.518 174.216 174.700 0.057 0.000 0.992 168 T CA -0.465 61.677 62.100 0.070 0.000 0.957 168 T CB 2.092 70.994 68.868 0.056 0.000 0.942 168 T HN 0.152 nan 8.240 nan 0.000 0.439 169 V N 5.902 125.848 119.914 0.053 0.000 2.328 169 V HA 0.465 4.585 4.120 0.000 0.000 0.278 169 V C 0.350 176.464 176.094 0.033 0.000 1.021 169 V CA -0.762 61.562 62.300 0.041 0.000 0.838 169 V CB 0.393 32.239 31.823 0.039 0.000 0.999 169 V HN 0.782 nan 8.190 nan 0.000 0.447 170 I N 3.682 124.269 120.570 0.030 0.000 2.918 170 I HA 0.717 4.887 4.170 0.000 0.000 0.316 170 I C 0.006 176.135 176.117 0.021 0.000 1.001 170 I CA -0.722 60.593 61.300 0.025 0.000 1.142 170 I CB 1.519 39.533 38.000 0.024 0.000 1.356 170 I HN 0.598 nan 8.210 nan 0.000 0.524 171 K N 0.000 120.411 120.400 0.018 0.000 2.780 171 K HA 0.000 4.320 4.320 0.000 0.000 0.191 171 K CA 0.000 56.296 56.287 0.016 0.000 0.838 171 K CB 0.000 32.508 32.500 0.014 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543