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 2nr7_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXANVKLLL PYILKWEGGF VHDPADAGGA TNKGVTIATW KRVGYDKDGD DATA SEQUENCE GDIDVEDLKL LTDDDVLNRV LKPFYWDRWK ADLIESQKVA NILVDWVWGS DATA SEQUENCE GKYGIVIPQR ILGVQADGIV GNKTLQAVNS ADPDELFESI FDARREFLED DATA SEQUENCE ITARSIKKYE DSIGRKATER ELLRHTNKRF LRGWLNRLED IRKL 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.523 175.510 0.022 0.000 1.280 -1 N CA 0.000 53.060 53.050 0.016 0.000 0.885 -1 N CB 0.000 38.496 38.487 0.015 0.000 1.341 3 N N 1.138 120.011 118.700 0.288 0.000 2.448 3 N HA 0.331 5.072 4.740 0.001 0.000 0.279 3 N C 0.515 175.736 175.510 -0.481 0.000 1.025 3 N CA 0.064 53.106 53.050 -0.014 0.000 0.898 3 N CB 1.900 40.368 38.487 -0.032 0.000 1.303 3 N HN 0.886 nan 8.380 nan 0.000 0.495 4 V N 4.723 123.955 119.914 -1.136 0.000 2.568 4 V HA -0.186 3.935 4.120 0.001 0.000 0.253 4 V C 1.771 177.438 176.094 -0.711 0.000 1.072 4 V CA 1.939 63.220 62.300 -1.698 0.000 1.084 4 V CB -0.287 30.529 31.823 -1.679 0.000 0.676 4 V HN 0.673 nan 8.190 nan 0.000 0.469 5 K N -0.428 119.715 120.400 -0.428 0.000 2.280 5 K HA -0.083 4.238 4.320 0.001 0.000 0.202 5 K C 1.877 178.371 176.600 -0.176 0.000 1.047 5 K CA 1.383 57.525 56.287 -0.243 0.000 0.942 5 K CB -0.187 32.214 32.500 -0.164 0.000 0.739 5 K HN 0.462 nan 8.250 nan 0.000 0.457 6 L N 0.279 121.399 121.223 -0.171 0.000 2.341 6 L HA -0.065 4.276 4.340 0.001 0.000 0.214 6 L C 2.093 178.932 176.870 -0.052 0.000 1.115 6 L CA 0.152 54.942 54.840 -0.082 0.000 0.820 6 L CB -0.124 41.910 42.059 -0.041 0.000 0.944 6 L HN 0.154 nan 8.230 nan 0.000 0.452 7 L N -0.308 120.860 121.223 -0.091 0.000 2.209 7 L HA -0.079 4.261 4.340 0.001 0.000 0.207 7 L C 2.182 179.044 176.870 -0.013 0.000 1.094 7 L CA 1.193 56.031 54.840 -0.004 0.000 0.790 7 L CB -0.320 41.783 42.059 0.074 0.000 0.932 7 L HN 0.065 nan 8.230 nan 0.000 0.447 8 L N 0.792 121.951 121.223 -0.107 0.000 1.997 8 L HA -0.159 4.181 4.340 0.001 0.000 0.216 8 L C -0.583 176.250 176.870 -0.062 0.000 1.074 8 L CA 2.319 57.089 54.840 -0.117 0.000 0.763 8 L CB -1.766 40.212 42.059 -0.135 0.000 0.890 8 L HN 0.200 nan 8.230 nan 0.000 0.434 9 P HA -0.222 nan 4.420 nan 0.000 0.218 9 P C 1.288 178.597 177.300 0.016 0.000 1.148 9 P CA 1.559 64.654 63.100 -0.009 0.000 0.822 9 P CB -0.275 31.426 31.700 0.002 0.000 0.784 10 Y N 0.292 120.559 120.300 -0.054 0.000 2.163 10 Y HA -0.165 4.386 4.550 0.002 0.000 0.288 10 Y C 2.075 177.990 175.900 0.024 0.000 1.136 10 Y CA 1.368 59.473 58.100 0.009 0.000 1.147 10 Y CB -0.757 37.753 38.460 0.083 0.000 0.987 10 Y HN -0.239 nan 8.280 nan 0.000 0.509 11 I N 0.444 121.001 120.570 -0.022 0.000 2.127 11 I HA -0.327 3.844 4.170 0.001 0.000 0.241 11 I C 2.443 178.453 176.117 -0.178 0.000 1.075 11 I CA 1.579 62.726 61.300 -0.254 0.000 1.334 11 I CB -1.461 36.214 38.000 -0.542 0.000 1.040 11 I HN 0.365 nan 8.210 nan 0.000 0.405 12 L N 0.420 121.564 121.223 -0.131 0.000 2.046 12 L HA -0.233 4.108 4.340 0.001 0.000 0.208 12 L C 2.672 179.502 176.870 -0.067 0.000 1.077 12 L CA 1.403 56.209 54.840 -0.056 0.000 0.747 12 L CB -0.700 41.345 42.059 -0.022 0.000 0.896 12 L HN 0.276 nan 8.230 nan 0.000 0.432 13 K N 0.022 120.314 120.400 -0.179 0.000 2.020 13 K HA -0.244 4.077 4.320 0.001 0.000 0.212 13 K C 1.985 178.342 176.600 -0.404 0.000 1.050 13 K CA 2.297 58.363 56.287 -0.369 0.000 0.929 13 K CB -0.322 31.812 32.500 -0.610 0.000 0.714 13 K HN 0.291 nan 8.250 nan 0.000 0.443 14 W N 0.875 122.059 121.300 -0.193 0.000 2.523 14 W HA 0.025 4.686 4.660 0.002 0.000 0.278 14 W C 2.295 178.765 176.519 -0.082 0.000 1.236 14 W CA -0.333 56.912 57.345 -0.166 0.000 1.306 14 W CB 0.258 29.564 29.460 -0.257 0.000 1.101 14 W HN 0.109 nan 8.180 nan 0.000 0.577 15 E N -0.177 120.117 120.200 0.158 0.000 2.152 15 E HA -0.078 4.272 4.350 0.001 0.000 0.192 15 E C 2.283 178.920 176.600 0.062 0.000 0.983 15 E CA 1.455 57.955 56.400 0.166 0.000 0.818 15 E CB -0.710 29.119 29.700 0.215 0.000 0.758 15 E HN 0.386 nan 8.360 nan 0.000 0.467 16 G N -0.313 108.476 108.800 -0.019 0.000 2.576 16 G HA2 0.132 4.093 3.960 0.001 0.000 0.210 16 G HA3 0.132 4.093 3.960 0.001 0.000 0.210 16 G C 1.197 175.688 174.900 -0.682 0.000 1.143 16 G CA 0.506 45.473 45.100 -0.223 0.000 0.819 16 G HN 0.387 nan 8.290 nan 0.000 0.534 17 G N -0.691 107.874 108.800 -0.392 0.000 2.153 17 G HA2 -0.272 3.688 3.960 0.001 0.000 0.252 17 G HA3 -0.272 3.688 3.960 0.001 0.000 0.252 17 G C 0.100 174.736 174.900 -0.440 0.000 0.994 17 G CA 0.256 45.127 45.100 -0.380 0.000 0.698 17 G HN 0.316 nan 8.290 nan 0.000 0.521 18 F N -0.119 119.741 119.950 -0.150 0.000 2.375 18 F HA 0.641 5.169 4.527 0.001 0.000 0.333 18 F C 0.846 176.448 175.800 -0.330 0.000 1.104 18 F CA -0.630 57.226 58.000 -0.240 0.000 1.149 18 F CB 1.680 40.522 39.000 -0.264 0.000 1.190 18 F HN 0.343 nan 8.300 nan 0.000 0.533 19 V N -0.604 119.205 119.914 -0.175 0.000 2.962 19 V HA 0.603 4.724 4.120 0.001 0.000 0.313 19 V C -1.038 174.810 176.094 -0.411 0.000 1.099 19 V CA -0.837 61.308 62.300 -0.258 0.000 0.971 19 V CB 2.128 33.881 31.823 -0.117 0.000 1.028 19 V HN 0.735 nan 8.190 nan 0.000 0.430 20 H N 0.894 119.970 119.070 0.010 0.000 2.489 20 H HA 0.501 5.057 4.556 -0.000 0.000 0.343 20 H C -1.136 174.186 175.328 -0.009 0.000 1.086 20 H CA -0.625 55.419 56.048 -0.006 0.000 1.198 20 H CB 1.962 31.708 29.762 -0.026 0.000 1.490 20 H HN 0.769 nan 8.280 nan 0.000 0.504 21 D N 3.611 124.064 120.400 0.090 0.000 2.400 21 D HA 0.082 4.723 4.640 0.001 0.000 0.238 21 D C -1.900 174.431 176.300 0.053 0.000 1.157 21 D CA -0.995 53.035 54.000 0.051 0.000 0.889 21 D CB 0.650 41.469 40.800 0.033 0.000 1.199 21 D HN 0.281 nan 8.370 nan 0.000 0.436 22 P HA 0.100 nan 4.420 nan 0.000 0.272 22 P C 0.148 177.453 177.300 0.007 0.000 1.240 22 P CA -0.309 62.800 63.100 0.015 0.000 0.791 22 P CB 0.534 32.239 31.700 0.008 0.000 0.978 23 A N 1.963 124.780 122.820 -0.004 0.000 1.917 23 A HA -0.239 4.081 4.320 0.001 0.000 0.219 23 A C 1.667 179.248 177.584 -0.005 0.000 1.182 23 A CA 2.329 54.360 52.037 -0.009 0.000 0.633 23 A CB -1.520 17.470 19.000 -0.017 0.000 0.819 23 A HN 0.709 nan 8.150 nan 0.000 0.448 24 D N -0.237 120.161 120.400 -0.004 0.000 2.363 24 D HA 0.185 4.826 4.640 0.001 0.000 0.220 24 D C 1.218 177.518 176.300 -0.000 0.000 0.994 24 D CA 1.001 54.999 54.000 -0.003 0.000 0.890 24 D CB -0.223 40.575 40.800 -0.003 0.000 0.906 24 D HN 0.378 nan 8.370 nan 0.000 0.530 25 A N -0.466 122.355 122.820 0.002 0.000 2.308 25 A HA 0.581 4.902 4.320 0.001 0.000 0.217 25 A C 1.806 179.394 177.584 0.005 0.000 1.216 25 A CA 0.478 52.518 52.037 0.004 0.000 0.864 25 A CB -0.079 18.925 19.000 0.007 0.000 0.902 25 A HN 0.479 nan 8.150 nan 0.000 0.499 26 G N -2.169 106.633 108.800 0.004 0.000 2.201 26 G HA2 0.141 4.101 3.960 0.001 0.000 0.212 26 G HA3 0.141 4.101 3.960 0.001 0.000 0.212 26 G C 1.425 176.328 174.900 0.006 0.000 0.994 26 G CA 0.546 45.648 45.100 0.003 0.000 0.644 26 G HN 1.968 nan 8.290 nan 0.000 0.508 27 G N 0.005 108.812 108.800 0.012 0.000 2.233 27 G HA2 0.141 4.101 3.960 0.001 0.000 0.270 27 G HA3 0.141 4.101 3.960 0.001 0.000 0.270 27 G C 0.892 175.819 174.900 0.044 0.000 1.011 27 G CA 1.249 46.362 45.100 0.022 0.000 0.762 27 G HN 2.333 nan 8.290 nan 0.000 0.511 28 A N -0.048 122.794 122.820 0.037 0.000 2.511 28 A HA 0.555 4.875 4.320 0.001 0.000 0.242 28 A C 0.933 178.552 177.584 0.057 0.000 1.069 28 A CA 1.167 53.226 52.037 0.037 0.000 0.763 28 A CB 0.299 19.312 19.000 0.022 0.000 1.001 28 A HN 0.789 nan 8.150 nan 0.000 0.498 29 T N 4.337 118.922 114.554 0.051 0.000 2.794 29 T HA 0.292 4.643 4.350 0.001 0.000 0.296 29 T C -0.009 174.694 174.700 0.004 0.000 0.949 29 T CA -0.206 61.888 62.100 -0.010 0.000 1.101 29 T CB -0.032 68.788 68.868 -0.079 0.000 0.905 29 T HN 0.665 nan 8.240 nan 0.000 0.516 30 N N 2.906 121.606 118.700 -0.001 0.000 2.321 30 N HA 0.330 5.071 4.740 0.001 0.000 0.299 30 N C -0.598 174.975 175.510 0.104 0.000 1.048 30 N CA -0.702 52.377 53.050 0.047 0.000 0.836 30 N CB 2.420 40.910 38.487 0.005 0.000 1.269 30 N HN 0.473 nan 8.380 nan 0.000 0.486 31 K N 0.628 121.086 120.400 0.096 0.000 2.206 31 K HA 0.646 4.966 4.320 0.001 0.000 0.264 31 K C -0.147 176.417 176.600 -0.061 0.000 0.967 31 K CA -0.597 55.685 56.287 -0.008 0.000 0.844 31 K CB 1.239 33.730 32.500 -0.015 0.000 1.099 31 K HN 0.715 nan 8.250 nan 0.000 0.441 32 G N 1.488 110.219 108.800 -0.114 0.000 3.187 32 G HA2 0.210 4.170 3.960 0.001 0.000 0.175 32 G HA3 0.210 4.170 3.960 0.001 0.000 0.175 32 G C -0.945 173.917 174.900 -0.065 0.000 1.112 32 G CA -0.516 44.542 45.100 -0.069 0.000 0.821 32 G HN 0.407 nan 8.290 nan 0.000 0.636 33 V N 1.682 121.586 119.914 -0.017 0.000 2.557 33 V HA 0.335 4.456 4.120 0.001 0.000 0.301 33 V C 0.125 176.265 176.094 0.076 0.000 1.026 33 V CA 0.587 62.919 62.300 0.054 0.000 1.137 33 V CB 0.496 32.399 31.823 0.132 0.000 0.917 33 V HN 0.574 nan 8.190 nan 0.000 0.484 34 T N 6.871 121.479 114.554 0.089 0.000 2.848 34 T HA 0.651 5.002 4.350 0.001 0.000 0.285 34 T C -0.183 174.622 174.700 0.175 0.000 0.995 34 T CA -0.238 61.924 62.100 0.104 0.000 0.970 34 T CB 1.240 70.099 68.868 -0.014 0.000 0.976 34 T HN 0.440 nan 8.240 nan 0.000 0.441 35 I N 2.500 123.229 120.570 0.265 0.000 2.782 35 I HA 0.412 4.583 4.170 0.001 0.000 0.279 35 I C 0.430 176.662 176.117 0.191 0.000 1.247 35 I CA -0.826 60.571 61.300 0.163 0.000 1.062 35 I CB 0.691 38.676 38.000 -0.025 0.000 1.421 35 I HN 0.662 nan 8.210 nan 0.000 0.558 36 A N 2.468 125.389 122.820 0.169 0.000 2.404 36 A HA 0.472 4.792 4.320 0.001 0.000 0.273 36 A C 1.127 178.822 177.584 0.186 0.000 1.144 36 A CA 0.070 52.222 52.037 0.191 0.000 0.806 36 A CB 0.049 19.134 19.000 0.142 0.000 1.080 36 A HN 0.714 nan 8.150 nan 0.000 0.509 37 T N -1.048 113.654 114.554 0.248 0.000 3.003 37 T HA 0.062 4.413 4.350 0.001 0.000 0.261 37 T C 0.139 174.859 174.700 0.034 0.000 1.003 37 T CA -0.282 61.910 62.100 0.154 0.000 0.917 37 T CB -0.210 68.758 68.868 0.166 0.000 1.084 37 T HN 0.604 nan 8.240 nan 0.000 0.522 38 W N 4.494 125.637 121.300 -0.262 0.000 2.607 38 W HA 0.288 4.948 4.660 0.001 0.000 0.336 38 W C 0.390 176.478 176.519 -0.717 0.000 1.439 38 W CA -0.349 56.467 57.345 -0.883 0.000 1.346 38 W CB -0.494 28.392 29.460 -0.958 0.000 1.425 38 W HN 0.369 nan 8.180 nan 0.000 0.565 39 K N 3.495 123.296 120.400 -0.998 0.000 3.209 39 K HA -0.304 4.017 4.320 0.001 0.000 0.289 39 K C 0.955 177.169 176.600 -0.642 0.000 1.191 39 K CA 1.267 56.667 56.287 -1.478 0.000 0.851 39 K CB -1.123 30.347 32.500 -1.717 0.000 1.242 39 K HN 0.652 nan 8.250 nan 0.000 0.480 40 R N 0.200 120.510 120.500 -0.316 0.000 2.404 40 R HA 0.113 4.454 4.340 0.001 0.000 0.237 40 R C 0.054 176.313 176.300 -0.068 0.000 0.907 40 R CA 0.131 56.137 56.100 -0.157 0.000 1.063 40 R CB 1.080 31.301 30.300 -0.133 0.000 1.134 40 R HN -0.074 nan 8.270 nan 0.000 0.529 41 V N 1.214 121.076 119.914 -0.085 0.000 2.225 41 V HA 0.334 4.455 4.120 0.001 0.000 0.264 41 V C 0.571 176.698 176.094 0.055 0.000 1.067 41 V CA -0.343 61.779 62.300 -0.296 0.000 0.903 41 V CB 0.596 32.051 31.823 -0.613 0.000 1.136 41 V HN 0.526 nan 8.190 nan 0.000 0.456 42 G N 2.621 111.474 108.800 0.088 0.000 2.305 42 G HA2 -0.342 3.619 3.960 0.001 0.000 0.287 42 G HA3 -0.342 3.619 3.960 0.001 0.000 0.287 42 G C -0.084 175.041 174.900 0.375 0.000 1.036 42 G CA 0.297 45.505 45.100 0.180 0.000 0.887 42 G HN 0.795 nan 8.290 nan 0.000 0.505 43 Y N 0.995 121.393 120.300 0.165 0.000 2.465 43 Y HA 0.420 4.971 4.550 0.002 0.000 0.331 43 Y C 0.392 176.388 175.900 0.160 0.000 1.102 43 Y CA -0.323 57.870 58.100 0.155 0.000 1.358 43 Y CB 0.975 39.444 38.460 0.014 0.000 1.213 43 Y HN 0.213 nan 8.280 nan 0.000 0.525 44 D N 5.770 126.020 120.400 -0.250 0.000 2.392 44 D HA 0.109 4.750 4.640 0.001 0.000 0.228 44 D C 0.308 176.215 176.300 -0.655 0.000 1.074 44 D CA -0.583 53.212 54.000 -0.341 0.000 0.838 44 D CB 1.015 41.522 40.800 -0.488 0.000 1.067 44 D HN 0.762 nan 8.370 nan 0.000 0.511 45 K N 2.414 122.581 120.400 -0.387 0.000 2.486 45 K HA -0.004 4.316 4.320 0.001 0.000 0.194 45 K C 0.224 176.707 176.600 -0.194 0.000 1.033 45 K CA -0.337 55.793 56.287 -0.262 0.000 1.004 45 K CB 0.129 32.668 32.500 0.065 0.000 0.798 45 K HN 0.164 nan 8.250 nan 0.000 0.495 46 D N 1.241 121.509 120.400 -0.220 0.000 2.487 46 D HA 0.060 4.701 4.640 0.001 0.000 0.243 46 D C 0.940 177.137 176.300 -0.171 0.000 1.154 46 D CA 1.834 55.732 54.000 -0.171 0.000 0.876 46 D CB 0.319 41.008 40.800 -0.185 0.000 1.161 46 D HN 0.441 nan 8.370 nan 0.000 0.478 47 G N 4.007 112.738 108.800 -0.115 0.000 2.155 47 G HA2 -0.319 3.642 3.960 0.001 0.000 0.257 47 G HA3 -0.319 3.642 3.960 0.001 0.000 0.257 47 G C 0.797 175.650 174.900 -0.079 0.000 0.983 47 G CA 0.661 45.701 45.100 -0.101 0.000 0.676 47 G HN 0.743 nan 8.290 nan 0.000 0.528 48 D N -0.200 120.166 120.400 -0.056 0.000 2.349 48 D HA 0.326 4.967 4.640 0.001 0.000 0.224 48 D C 1.905 178.248 176.300 0.071 0.000 1.029 48 D CA 0.886 54.877 54.000 -0.014 0.000 0.879 48 D CB -0.668 40.169 40.800 0.062 0.000 0.906 48 D HN 1.570 nan 8.370 nan 0.000 0.528 49 G N 0.872 109.724 108.800 0.087 0.000 2.179 49 G HA2 -0.330 3.631 3.960 0.001 0.000 0.260 49 G HA3 -0.330 3.631 3.960 0.001 0.000 0.260 49 G C 0.231 175.156 174.900 0.042 0.000 0.977 49 G CA 0.159 45.366 45.100 0.178 0.000 0.641 49 G HN 0.358 nan 8.290 nan 0.000 0.533 50 D N -1.369 119.020 120.400 -0.017 0.000 2.772 50 D HA -0.206 4.435 4.640 0.001 0.000 0.233 50 D C 0.521 176.727 176.300 -0.155 0.000 1.143 50 D CA 1.395 55.359 54.000 -0.060 0.000 0.700 50 D CB -1.184 39.599 40.800 -0.029 0.000 1.076 50 D HN 0.855 nan 8.370 nan 0.000 0.430 51 I N 1.143 121.529 120.570 -0.306 0.000 2.471 51 I HA 0.259 4.429 4.170 0.001 0.000 0.286 51 I C 0.062 176.150 176.117 -0.049 0.000 1.079 51 I CA 0.206 61.274 61.300 -0.388 0.000 1.398 51 I CB 0.845 38.285 38.000 -0.934 0.000 1.403 51 I HN -0.005 nan 8.210 nan 0.000 0.530 52 D N 5.523 125.925 120.400 0.003 0.000 2.661 52 D HA 0.658 5.299 4.640 0.001 0.000 0.228 52 D C -1.449 174.949 176.300 0.165 0.000 1.210 52 D CA -0.371 53.662 54.000 0.056 0.000 0.826 52 D CB 2.003 42.744 40.800 -0.099 0.000 1.542 52 D HN 0.384 nan 8.370 nan 0.000 0.447 53 V N 0.461 120.540 119.914 0.274 0.000 3.040 53 V HA 0.575 4.696 4.120 0.001 0.000 0.312 53 V C 1.063 177.249 176.094 0.155 0.000 1.115 53 V CA -0.601 61.819 62.300 0.200 0.000 0.998 53 V CB 1.753 33.705 31.823 0.216 0.000 1.042 53 V HN 0.763 nan 8.190 nan 0.000 0.433 54 E N 0.937 121.199 120.200 0.103 0.000 2.051 54 E HA -0.152 4.199 4.350 0.001 0.000 0.192 54 E C 0.089 176.750 176.600 0.102 0.000 0.991 54 E CA 1.846 58.291 56.400 0.075 0.000 0.799 54 E CB 0.255 29.990 29.700 0.059 0.000 0.748 54 E HN 0.901 nan 8.360 nan 0.000 0.449 55 D N -1.483 118.996 120.400 0.132 0.000 2.452 55 D HA 0.078 4.719 4.640 0.001 0.000 0.226 55 D C 0.542 176.939 176.300 0.161 0.000 1.366 55 D CA -0.244 53.845 54.000 0.148 0.000 0.986 55 D CB 0.892 41.761 40.800 0.115 0.000 1.420 55 D HN 0.093 nan 8.370 nan 0.000 0.583 56 L N 2.686 124.028 121.223 0.198 0.000 2.129 56 L HA -0.158 4.182 4.340 0.001 0.000 0.212 56 L C 2.115 179.070 176.870 0.142 0.000 1.087 56 L CA 1.094 56.019 54.840 0.142 0.000 0.757 56 L CB -0.108 42.025 42.059 0.123 0.000 0.896 56 L HN 0.309 nan 8.230 nan 0.000 0.434 57 K N 0.003 120.514 120.400 0.185 0.000 2.362 57 K HA -0.086 4.235 4.320 0.001 0.000 0.200 57 K C 1.680 178.371 176.600 0.151 0.000 1.046 57 K CA 0.838 57.275 56.287 0.249 0.000 0.952 57 K CB -0.030 32.685 32.500 0.359 0.000 0.753 57 K HN 0.359 nan 8.250 nan 0.000 0.466 58 L N 0.920 122.209 121.223 0.110 0.000 2.592 58 L HA 0.148 4.489 4.340 0.001 0.000 0.227 58 L C 0.494 177.390 176.870 0.043 0.000 1.127 58 L CA -0.111 54.768 54.840 0.065 0.000 0.884 58 L CB 0.048 42.147 42.059 0.066 0.000 1.065 58 L HN 0.050 nan 8.230 nan 0.000 0.457 59 L N -0.427 120.827 121.223 0.050 0.000 2.375 59 L HA 0.342 4.683 4.340 0.001 0.000 0.268 59 L C 0.796 177.674 176.870 0.013 0.000 1.058 59 L CA -0.648 54.212 54.840 0.033 0.000 0.803 59 L CB 1.505 43.589 42.059 0.042 0.000 1.212 59 L HN 0.096 nan 8.230 nan 0.000 0.451 60 T N -3.314 111.241 114.554 0.002 0.000 2.856 60 T HA 0.022 4.372 4.350 0.001 0.000 0.306 60 T C 0.648 175.341 174.700 -0.013 0.000 1.062 60 T CA -0.674 61.417 62.100 -0.015 0.000 1.083 60 T CB 0.862 69.719 68.868 -0.018 0.000 0.984 60 T HN 0.493 nan 8.240 nan 0.000 0.542 61 D N 0.870 121.255 120.400 -0.026 0.000 2.116 61 D HA -0.105 4.536 4.640 0.001 0.000 0.193 61 D C 1.713 177.995 176.300 -0.031 0.000 0.998 61 D CA 1.338 55.319 54.000 -0.031 0.000 0.836 61 D CB -0.342 40.432 40.800 -0.044 0.000 0.951 61 D HN 0.630 nan 8.370 nan 0.000 0.449 62 D N 0.420 120.802 120.400 -0.029 0.000 2.123 62 D HA -0.123 4.517 4.640 0.001 0.000 0.196 62 D C 1.565 177.862 176.300 -0.004 0.000 0.992 62 D CA 0.880 54.866 54.000 -0.023 0.000 0.833 62 D CB -0.249 40.538 40.800 -0.021 0.000 0.954 62 D HN 0.152 nan 8.370 nan 0.000 0.455 63 D N -0.250 120.153 120.400 0.006 0.000 2.144 63 D HA -0.081 4.560 4.640 0.001 0.000 0.200 63 D C 2.276 178.597 176.300 0.036 0.000 0.978 63 D CA 0.293 54.310 54.000 0.027 0.000 0.833 63 D CB -0.115 40.703 40.800 0.031 0.000 0.961 63 D HN 0.039 nan 8.370 nan 0.000 0.470 64 V N 1.054 120.977 119.914 0.014 0.000 2.287 64 V HA -0.226 3.895 4.120 0.001 0.000 0.248 64 V C 2.456 178.556 176.094 0.010 0.000 1.053 64 V CA 1.181 63.483 62.300 0.003 0.000 1.027 64 V CB -0.471 31.335 31.823 -0.029 0.000 0.646 64 V HN 0.158 nan 8.190 nan 0.000 0.447 65 L N 0.908 122.123 121.223 -0.015 0.000 1.976 65 L HA -0.119 4.221 4.340 0.001 0.000 0.209 65 L C 2.177 179.062 176.870 0.025 0.000 1.071 65 L CA 2.098 56.922 54.840 -0.026 0.000 0.746 65 L CB -0.969 41.053 42.059 -0.062 0.000 0.890 65 L HN 0.312 nan 8.230 nan 0.000 0.432 66 N N -0.288 118.430 118.700 0.031 0.000 2.354 66 N HA -0.056 4.685 4.740 0.001 0.000 0.179 66 N C 1.720 177.294 175.510 0.106 0.000 1.021 66 N CA 1.063 54.143 53.050 0.049 0.000 0.887 66 N CB -0.100 38.406 38.487 0.031 0.000 0.974 66 N HN 0.464 nan 8.380 nan 0.000 0.437 67 R N -0.410 120.173 120.500 0.138 0.000 2.335 67 R HA 0.253 4.594 4.340 0.001 0.000 0.210 67 R C 1.075 177.586 176.300 0.352 0.000 0.892 67 R CA 0.115 56.344 56.100 0.215 0.000 1.048 67 R CB 0.858 31.254 30.300 0.160 0.000 1.067 67 R HN -0.004 nan 8.270 nan 0.000 0.524 68 V N -0.381 119.723 119.914 0.316 0.000 3.449 68 V HA -0.016 4.105 4.120 0.001 0.000 0.208 68 V C 1.486 177.921 176.094 0.569 0.000 1.269 68 V CA 0.098 62.647 62.300 0.415 0.000 1.301 68 V CB -0.495 31.419 31.823 0.152 0.000 1.306 68 V HN 0.034 nan 8.190 nan 0.000 0.531 69 L N 0.944 122.387 121.223 0.367 0.000 1.994 69 L HA -0.098 4.243 4.340 0.001 0.000 0.208 69 L C 2.354 179.481 176.870 0.428 0.000 1.071 69 L CA 2.458 57.528 54.840 0.384 0.000 0.745 69 L CB -0.632 41.438 42.059 0.019 0.000 0.892 69 L HN 0.303 nan 8.230 nan 0.000 0.431 70 K N -0.508 120.042 120.400 0.251 0.000 1.984 70 K HA -0.071 4.249 4.320 0.001 0.000 0.209 70 K C -0.519 176.232 176.600 0.253 0.000 1.046 70 K CA 1.532 57.957 56.287 0.230 0.000 0.934 70 K CB -1.038 31.497 32.500 0.058 0.000 0.717 70 K HN 0.325 nan 8.250 nan 0.000 0.438 71 P HA -0.140 nan 4.420 nan 0.000 0.217 71 P C 0.863 178.015 177.300 -0.247 0.000 1.150 71 P CA 1.469 64.499 63.100 -0.116 0.000 0.832 71 P CB -0.003 31.508 31.700 -0.314 0.000 0.787 72 F N -3.646 116.407 119.950 0.171 0.000 2.731 72 F HA 0.190 4.717 4.527 0.001 0.000 0.298 72 F C 1.871 177.486 175.800 -0.308 0.000 1.106 72 F CA 0.400 58.377 58.000 -0.039 0.000 1.329 72 F CB -0.060 38.931 39.000 -0.016 0.000 1.100 72 F HN -0.186 nan 8.300 nan 0.000 0.592 73 Y N -2.856 117.722 120.300 0.463 0.000 2.886 73 Y HA 0.003 4.554 4.550 0.001 0.000 0.244 73 Y C 2.206 178.369 175.900 0.439 0.000 1.017 73 Y CA -0.457 57.931 58.100 0.480 0.000 1.389 73 Y CB -0.846 37.995 38.460 0.635 0.000 1.477 73 Y HN -0.007 nan 8.280 nan 0.000 0.466 74 W N 2.222 123.750 121.300 0.380 0.000 2.355 74 W HA -0.197 4.464 4.660 0.002 0.000 0.309 74 W C 0.632 177.279 176.519 0.214 0.000 1.206 74 W CA 2.398 59.904 57.345 0.269 0.000 1.284 74 W CB -0.266 29.305 29.460 0.184 0.000 1.145 74 W HN 0.164 nan 8.180 nan 0.000 0.502 75 D N -0.208 120.408 120.400 0.361 0.000 2.312 75 D HA -0.132 4.508 4.640 0.001 0.000 0.211 75 D C 2.113 178.445 176.300 0.053 0.000 0.964 75 D CA 0.932 55.036 54.000 0.173 0.000 0.877 75 D CB -0.421 40.451 40.800 0.120 0.000 0.924 75 D HN 0.236 nan 8.370 nan 0.000 0.515 76 R N -0.799 119.733 120.500 0.054 0.000 2.115 76 R HA -0.102 4.238 4.340 0.001 0.000 0.230 76 R C 1.403 177.620 176.300 -0.139 0.000 1.111 76 R CA 0.861 56.924 56.100 -0.062 0.000 0.976 76 R CB -0.202 30.051 30.300 -0.079 0.000 0.870 76 R HN 0.201 nan 8.270 nan 0.000 0.445 77 W N 1.318 122.569 121.300 -0.080 0.000 3.345 77 W HA 0.156 4.816 4.660 0.001 0.000 0.282 77 W C -0.042 176.372 176.519 -0.175 0.000 1.302 77 W CA 0.003 57.266 57.345 -0.136 0.000 1.724 77 W CB 0.499 29.854 29.460 -0.176 0.000 1.104 77 W HN -0.013 nan 8.180 nan 0.000 0.694 78 K N -0.442 119.978 120.400 0.034 0.000 3.071 78 K HA -0.284 4.037 4.320 0.001 0.000 0.262 78 K C 0.986 177.557 176.600 -0.048 0.000 0.977 78 K CA 0.303 56.595 56.287 0.009 0.000 0.721 78 K CB -1.583 30.925 32.500 0.013 0.000 1.293 78 K HN 0.312 nan 8.250 nan 0.000 0.475 79 A N 0.264 122.917 122.820 -0.279 0.000 2.119 79 A HA -0.140 4.181 4.320 0.001 0.000 0.217 79 A C 1.495 178.936 177.584 -0.239 0.000 1.153 79 A CA 1.366 53.034 52.037 -0.615 0.000 0.692 79 A CB 0.025 17.966 19.000 -1.766 0.000 0.799 79 A HN 0.355 nan 8.150 nan 0.000 0.458 80 D N -0.149 120.316 120.400 0.109 0.000 2.309 80 D HA -0.075 4.566 4.640 0.001 0.000 0.212 80 D C 1.355 177.734 176.300 0.131 0.000 0.968 80 D CA 0.872 55.038 54.000 0.276 0.000 0.882 80 D CB -0.073 40.883 40.800 0.261 0.000 0.918 80 D HN 0.478 nan 8.370 nan 0.000 0.503 81 L N 0.102 121.361 121.223 0.060 0.000 2.640 81 L HA 0.238 4.579 4.340 0.001 0.000 0.230 81 L C 0.483 177.367 176.870 0.023 0.000 1.123 81 L CA -0.128 54.738 54.840 0.044 0.000 0.900 81 L CB 0.556 42.637 42.059 0.037 0.000 1.146 81 L HN -0.150 nan 8.230 nan 0.000 0.484 82 I N 0.196 120.762 120.570 -0.008 0.000 2.371 82 I HA 0.023 4.194 4.170 0.001 0.000 0.290 82 I C 0.987 177.106 176.117 0.004 0.000 1.028 82 I CA 0.044 61.324 61.300 -0.032 0.000 1.345 82 I CB 1.483 39.406 38.000 -0.128 0.000 1.407 82 I HN 0.149 nan 8.210 nan 0.000 0.501 83 E N 2.684 122.889 120.200 0.008 0.000 2.371 83 E HA -0.046 4.305 4.350 0.001 0.000 0.194 83 E C 0.581 177.193 176.600 0.019 0.000 1.012 83 E CA 0.274 56.687 56.400 0.022 0.000 0.860 83 E CB 0.345 30.055 29.700 0.018 0.000 0.811 83 E HN 0.496 nan 8.360 nan 0.000 0.502 84 S N 0.697 116.400 115.700 0.005 0.000 2.422 84 S HA 0.066 4.536 4.470 0.001 0.000 0.308 84 S C 0.710 175.319 174.600 0.015 0.000 1.097 84 S CA -0.569 57.632 58.200 0.002 0.000 1.099 84 S CB 1.498 64.694 63.200 -0.006 0.000 0.976 84 S HN 0.016 nan 8.310 nan 0.000 0.471 85 Q N 5.443 125.264 119.800 0.034 0.000 2.077 85 Q HA -0.202 4.138 4.340 0.001 0.000 0.206 85 Q C 1.965 178.001 176.000 0.060 0.000 0.989 85 Q CA 2.571 58.421 55.803 0.079 0.000 0.853 85 Q CB -0.230 28.545 28.738 0.061 0.000 0.907 85 Q HN 0.897 nan 8.270 nan 0.000 0.418 86 K N -1.215 119.179 120.400 -0.010 0.000 2.097 86 K HA -0.074 4.246 4.320 0.001 0.000 0.205 86 K C 1.873 178.596 176.600 0.206 0.000 1.050 86 K CA 1.516 57.794 56.287 -0.015 0.000 0.938 86 K CB -0.422 31.844 32.500 -0.390 0.000 0.718 86 K HN 0.102 nan 8.250 nan 0.000 0.442 87 V N 2.112 122.108 119.914 0.137 0.000 2.295 87 V HA -0.258 3.863 4.120 0.001 0.000 0.246 87 V C 2.767 178.805 176.094 -0.093 0.000 1.049 87 V CA 2.049 64.400 62.300 0.084 0.000 1.024 87 V CB -0.801 31.023 31.823 0.002 0.000 0.648 87 V HN 0.564 nan 8.190 nan 0.000 0.447 88 A N 0.384 123.125 122.820 -0.132 0.000 1.908 88 A HA -0.260 4.061 4.320 0.001 0.000 0.218 88 A C 2.066 179.557 177.584 -0.154 0.000 1.181 88 A CA 2.193 54.048 52.037 -0.304 0.000 0.627 88 A CB -0.744 18.026 19.000 -0.383 0.000 0.818 88 A HN 0.595 nan 8.150 nan 0.000 0.445 89 N N -0.170 118.570 118.700 0.067 0.000 2.069 89 N HA -0.136 4.605 4.740 0.001 0.000 0.191 89 N C 1.654 177.204 175.510 0.067 0.000 1.031 89 N CA 1.652 54.785 53.050 0.138 0.000 0.852 89 N CB -0.468 38.077 38.487 0.097 0.000 1.018 89 N HN 0.607 nan 8.380 nan 0.000 0.423 90 I N 0.462 121.063 120.570 0.052 0.000 2.439 90 I HA -0.125 4.046 4.170 0.001 0.000 0.251 90 I C 1.732 177.828 176.117 -0.035 0.000 1.139 90 I CA 0.592 61.875 61.300 -0.028 0.000 1.438 90 I CB 0.118 38.023 38.000 -0.157 0.000 1.085 90 I HN 0.057 nan 8.210 nan 0.000 0.427 91 L N -0.477 120.652 121.223 -0.158 0.000 2.027 91 L HA -0.170 4.170 4.340 0.001 0.000 0.206 91 L C 2.493 179.352 176.870 -0.018 0.000 1.074 91 L CA 0.947 55.607 54.840 -0.300 0.000 0.745 91 L CB -0.620 40.739 42.059 -1.166 0.000 0.898 91 L HN 0.063 nan 8.230 nan 0.000 0.433 92 V N 0.103 120.018 119.914 0.001 0.000 2.343 92 V HA -0.319 3.801 4.120 0.001 0.000 0.247 92 V C 2.144 178.495 176.094 0.428 0.000 1.051 92 V CA 2.178 64.665 62.300 0.311 0.000 1.036 92 V CB -0.532 31.479 31.823 0.313 0.000 0.654 92 V HN 0.513 nan 8.190 nan 0.000 0.451 93 D N -1.181 119.408 120.400 0.314 0.000 2.178 93 D HA -0.253 4.387 4.640 0.001 0.000 0.201 93 D C 1.918 178.485 176.300 0.444 0.000 0.980 93 D CA 1.155 55.364 54.000 0.349 0.000 0.842 93 D CB -0.152 40.802 40.800 0.257 0.000 0.948 93 D HN 0.497 nan 8.370 nan 0.000 0.472 94 W N 0.718 122.113 121.300 0.158 0.000 2.358 94 W HA -0.119 4.542 4.660 0.001 0.000 0.303 94 W C 2.030 178.676 176.519 0.211 0.000 1.208 94 W CA 0.852 58.253 57.345 0.094 0.000 1.274 94 W CB -0.798 28.656 29.460 -0.009 0.000 1.138 94 W HN -0.078 nan 8.180 nan 0.000 0.515 95 V N 0.240 120.486 119.914 0.554 0.000 2.407 95 V HA -0.316 3.805 4.120 0.001 0.000 0.248 95 V C 2.208 178.744 176.094 0.735 0.000 1.055 95 V CA 1.915 64.532 62.300 0.528 0.000 1.049 95 V CB -1.328 30.828 31.823 0.555 0.000 0.662 95 V HN 0.360 nan 8.190 nan 0.000 0.455 96 W N 1.427 123.006 121.300 0.465 0.000 2.318 96 W HA -0.186 4.475 4.660 0.000 0.000 0.313 96 W C 2.098 178.797 176.519 0.300 0.000 1.221 96 W CA 2.086 59.527 57.345 0.160 0.000 1.266 96 W CB -0.437 29.053 29.460 0.051 0.000 1.150 96 W HN 0.353 nan 8.180 nan 0.000 0.496 97 G N -0.864 108.205 108.800 0.449 0.000 2.426 97 G HA2 -0.111 3.849 3.960 0.001 0.000 0.214 97 G HA3 -0.111 3.849 3.960 0.001 0.000 0.214 97 G C 1.292 176.408 174.900 0.360 0.000 1.156 97 G CA 1.124 46.378 45.100 0.256 0.000 0.802 97 G HN 0.269 nan 8.290 nan 0.000 0.534 98 S N -0.791 115.190 115.700 0.468 0.000 2.733 98 S HA 0.459 4.930 4.470 0.001 0.000 0.247 98 S C 1.263 175.931 174.600 0.114 0.000 1.043 98 S CA 0.486 58.914 58.200 0.381 0.000 1.066 98 S CB 1.180 64.505 63.200 0.208 0.000 1.045 98 S HN 1.079 nan 8.310 nan 0.000 0.586 99 G N 3.162 112.001 108.800 0.066 0.000 2.531 99 G HA2 -0.400 3.561 3.960 0.001 0.000 0.274 99 G HA3 -0.400 3.561 3.960 0.001 0.000 0.274 99 G C 0.709 175.433 174.900 -0.295 0.000 1.159 99 G CA 0.591 45.470 45.100 -0.369 0.000 0.969 99 G HN 0.352 nan 8.290 nan 0.000 0.554 100 K N -0.327 119.804 120.400 -0.447 0.000 2.211 100 K HA -0.056 4.265 4.320 0.001 0.000 0.204 100 K C 2.362 178.664 176.600 -0.497 0.000 1.047 100 K CA 2.171 58.187 56.287 -0.451 0.000 0.935 100 K CB -0.304 31.904 32.500 -0.486 0.000 0.728 100 K HN 0.550 nan 8.250 nan 0.000 0.452 101 Y N -0.105 119.955 120.300 -0.400 0.000 2.256 101 Y HA -0.100 4.451 4.550 0.001 0.000 0.288 101 Y C 2.342 177.614 175.900 -1.047 0.000 1.155 101 Y CA 1.464 59.215 58.100 -0.581 0.000 1.203 101 Y CB -0.639 37.494 38.460 -0.546 0.000 0.980 101 Y HN 0.191 nan 8.280 nan 0.000 0.530 102 G N -1.055 107.226 108.800 -0.865 0.000 2.848 102 G HA2 -0.029 3.932 3.960 0.001 0.000 0.208 102 G HA3 -0.029 3.932 3.960 0.001 0.000 0.208 102 G C 1.357 176.151 174.900 -0.178 0.000 1.152 102 G CA 0.624 45.186 45.100 -0.896 0.000 0.789 102 G HN 0.425 nan 8.290 nan 0.000 0.531 103 I N 0.021 120.429 120.570 -0.269 0.000 3.136 103 I HA 0.007 4.178 4.170 0.001 0.000 0.262 103 I C 2.678 178.671 176.117 -0.207 0.000 1.132 103 I CA 0.405 61.560 61.300 -0.242 0.000 1.450 103 I CB -0.057 37.643 38.000 -0.501 0.000 1.315 103 I HN 0.049 nan 8.210 nan 0.000 0.460 104 V N -0.316 119.438 119.914 -0.266 0.000 2.427 104 V HA -0.160 3.961 4.120 0.001 0.000 0.248 104 V C 2.186 178.209 176.094 -0.119 0.000 1.051 104 V CA 1.482 63.673 62.300 -0.181 0.000 1.048 104 V CB -0.776 30.939 31.823 -0.180 0.000 0.666 104 V HN 0.306 nan 8.190 nan 0.000 0.456 105 I N 0.452 120.901 120.570 -0.200 0.000 2.233 105 I HA -0.044 4.127 4.170 0.001 0.000 0.243 105 I C 0.094 176.206 176.117 -0.009 0.000 1.093 105 I CA 1.421 62.656 61.300 -0.110 0.000 1.380 105 I CB -1.495 36.407 38.000 -0.164 0.000 1.067 105 I HN 0.322 nan 8.210 nan 0.000 0.413 106 P HA -0.202 nan 4.420 nan 0.000 0.216 106 P C 1.473 178.861 177.300 0.146 0.000 1.150 106 P CA 1.483 64.677 63.100 0.155 0.000 0.843 106 P CB -0.059 31.817 31.700 0.294 0.000 0.787 107 Q N -1.067 118.794 119.800 0.102 0.000 2.135 107 Q HA -0.205 4.136 4.340 0.001 0.000 0.204 107 Q C 2.434 178.462 176.000 0.046 0.000 0.981 107 Q CA 1.070 56.911 55.803 0.062 0.000 0.856 107 Q CB -0.374 28.357 28.738 -0.012 0.000 0.902 107 Q HN 0.119 nan 8.270 nan 0.000 0.425 108 R N 1.171 121.694 120.500 0.038 0.000 2.073 108 R HA -0.126 4.215 4.340 0.001 0.000 0.234 108 R C 2.007 178.342 176.300 0.058 0.000 1.134 108 R CA 1.293 57.419 56.100 0.043 0.000 0.952 108 R CB -0.496 29.832 30.300 0.046 0.000 0.850 108 R HN 0.319 nan 8.270 nan 0.000 0.433 109 I N 1.054 121.671 120.570 0.077 0.000 2.208 109 I HA -0.314 3.857 4.170 0.001 0.000 0.245 109 I C 2.144 178.301 176.117 0.067 0.000 1.097 109 I CA 1.232 62.581 61.300 0.080 0.000 1.363 109 I CB -0.169 37.892 38.000 0.102 0.000 1.051 109 I HN 0.146 nan 8.210 nan 0.000 0.413 110 L N 0.240 121.506 121.223 0.072 0.000 2.478 110 L HA 0.089 4.430 4.340 0.001 0.000 0.223 110 L C 1.508 178.407 176.870 0.048 0.000 1.140 110 L CA 0.634 55.512 54.840 0.064 0.000 0.842 110 L CB -0.533 41.577 42.059 0.084 0.000 0.953 110 L HN 0.507 nan 8.230 nan 0.000 0.452 111 G N 0.900 109.725 108.800 0.042 0.000 2.182 111 G HA2 -0.222 3.739 3.960 0.001 0.000 0.248 111 G HA3 -0.222 3.739 3.960 0.001 0.000 0.248 111 G C 0.113 175.027 174.900 0.023 0.000 1.042 111 G CA 0.258 45.376 45.100 0.030 0.000 0.775 111 G HN 0.278 nan 8.290 nan 0.000 0.501 112 V N -3.407 116.521 119.914 0.023 0.000 2.994 112 V HA 0.813 4.933 4.120 0.001 0.000 0.318 112 V C 0.674 176.767 176.094 -0.003 0.000 1.085 112 V CA -0.812 61.494 62.300 0.010 0.000 0.998 112 V CB 1.760 33.591 31.823 0.013 0.000 1.063 112 V HN 0.516 nan 8.190 nan 0.000 0.447 113 Q N 1.488 121.279 119.800 -0.015 0.000 2.269 113 Q HA 0.304 4.645 4.340 0.001 0.000 0.300 113 Q C 0.483 176.457 176.000 -0.042 0.000 1.070 113 Q CA 0.438 56.225 55.803 -0.027 0.000 0.957 113 Q CB 0.825 29.544 28.738 -0.033 0.000 1.131 113 Q HN 1.208 nan 8.270 nan 0.000 0.377 114 A N 4.708 127.502 122.820 -0.043 0.000 3.091 114 A HA 0.079 4.399 4.320 0.001 0.000 0.264 114 A C -0.081 177.450 177.584 -0.089 0.000 1.673 114 A CA -0.240 51.759 52.037 -0.063 0.000 1.362 114 A CB -0.356 18.618 19.000 -0.044 0.000 1.137 114 A HN 0.863 nan 8.150 nan 0.000 0.617 115 D N -0.420 119.917 120.400 -0.104 0.000 2.349 115 D HA 0.206 4.847 4.640 0.001 0.000 0.214 115 D C 1.138 177.345 176.300 -0.155 0.000 1.063 115 D CA 0.568 54.499 54.000 -0.115 0.000 0.847 115 D CB -0.261 40.481 40.800 -0.097 0.000 0.933 115 D HN 0.767 nan 8.370 nan 0.000 0.513 116 G N 0.285 108.967 108.800 -0.195 0.000 2.155 116 G HA2 -0.226 3.735 3.960 0.001 0.000 0.257 116 G HA3 -0.226 3.735 3.960 0.001 0.000 0.257 116 G C -0.118 174.615 174.900 -0.279 0.000 0.983 116 G CA 0.364 45.311 45.100 -0.255 0.000 0.676 116 G HN 0.380 nan 8.290 nan 0.000 0.528 117 I N 1.083 121.503 120.570 -0.250 0.000 2.389 117 I HA 0.334 4.505 4.170 0.001 0.000 0.288 117 I C 0.506 176.455 176.117 -0.279 0.000 0.999 117 I CA -1.102 60.050 61.300 -0.245 0.000 1.129 117 I CB 1.772 39.671 38.000 -0.168 0.000 1.288 117 I HN -0.146 nan 8.210 nan 0.000 0.444 118 V N 6.897 126.596 119.914 -0.359 0.000 2.326 118 V HA 0.357 4.477 4.120 0.001 0.000 0.249 118 V C 1.018 177.001 176.094 -0.185 0.000 1.114 118 V CA -0.153 61.930 62.300 -0.361 0.000 1.028 118 V CB 0.237 31.727 31.823 -0.554 0.000 1.170 118 V HN 0.925 nan 8.190 nan 0.000 0.494 119 G N 3.015 111.738 108.800 -0.129 0.000 2.568 119 G HA2 0.218 4.179 3.960 0.001 0.000 0.293 119 G HA3 0.218 4.179 3.960 0.001 0.000 0.293 119 G C 0.809 175.686 174.900 -0.039 0.000 1.347 119 G CA -0.245 44.810 45.100 -0.076 0.000 1.039 119 G HN 0.558 nan 8.290 nan 0.000 0.523 120 N N -0.579 118.106 118.700 -0.024 0.000 2.094 120 N HA -0.171 4.570 4.740 0.001 0.000 0.191 120 N C 1.926 177.438 175.510 0.003 0.000 1.023 120 N CA 2.124 55.170 53.050 -0.006 0.000 0.857 120 N CB -0.102 38.382 38.487 -0.006 0.000 1.013 120 N HN 0.527 nan 8.380 nan 0.000 0.426 121 K N -0.945 119.452 120.400 -0.005 0.000 2.097 121 K HA -0.074 4.247 4.320 0.001 0.000 0.206 121 K C 1.622 178.234 176.600 0.019 0.000 1.049 121 K CA 1.635 57.924 56.287 0.004 0.000 0.933 121 K CB -0.205 32.292 32.500 -0.005 0.000 0.717 121 K HN 0.204 nan 8.250 nan 0.000 0.442 122 T N 1.593 116.155 114.554 0.015 0.000 2.708 122 T HA -0.107 4.243 4.350 0.001 0.000 0.266 122 T C 1.748 176.516 174.700 0.115 0.000 1.037 122 T CA 1.263 63.397 62.100 0.056 0.000 1.146 122 T CB -0.137 68.734 68.868 0.005 0.000 0.865 122 T HN 0.144 nan 8.240 nan 0.000 0.435 123 L N 0.868 122.146 121.223 0.093 0.000 2.046 123 L HA -0.139 4.201 4.340 0.001 0.000 0.208 123 L C 3.070 179.980 176.870 0.067 0.000 1.077 123 L CA 1.156 56.058 54.840 0.102 0.000 0.747 123 L CB -0.534 41.565 42.059 0.068 0.000 0.896 123 L HN 0.245 nan 8.230 nan 0.000 0.432 124 Q N -0.343 119.484 119.800 0.046 0.000 2.096 124 Q HA -0.213 4.127 4.340 0.001 0.000 0.204 124 Q C 2.417 178.439 176.000 0.037 0.000 0.982 124 Q CA 1.835 57.658 55.803 0.034 0.000 0.850 124 Q CB -0.305 28.448 28.738 0.024 0.000 0.901 124 Q HN 0.578 nan 8.270 nan 0.000 0.422 125 A N 0.395 123.243 122.820 0.047 0.000 1.898 125 A HA -0.104 4.216 4.320 0.001 0.000 0.216 125 A C 2.448 180.061 177.584 0.049 0.000 1.181 125 A CA 1.288 53.353 52.037 0.047 0.000 0.620 125 A CB -0.652 18.381 19.000 0.055 0.000 0.819 125 A HN 0.194 nan 8.150 nan 0.000 0.442 126 V N 1.132 121.083 119.914 0.063 0.000 2.287 126 V HA -0.272 3.849 4.120 0.001 0.000 0.248 126 V C 2.209 178.313 176.094 0.016 0.000 1.053 126 V CA 2.236 64.555 62.300 0.033 0.000 1.027 126 V CB -0.845 30.993 31.823 0.026 0.000 0.646 126 V HN 0.570 nan 8.190 nan 0.000 0.447 127 N N -0.368 118.346 118.700 0.022 0.000 2.409 127 N HA -0.058 4.683 4.740 0.001 0.000 0.179 127 N C 2.031 177.551 175.510 0.017 0.000 1.032 127 N CA 1.221 54.280 53.050 0.015 0.000 0.898 127 N CB -0.045 38.453 38.487 0.018 0.000 0.971 127 N HN 0.362 nan 8.380 nan 0.000 0.441 128 S N 0.642 116.355 115.700 0.021 0.000 2.406 128 S HA 0.094 4.565 4.470 0.001 0.000 0.228 128 S C 1.051 175.662 174.600 0.019 0.000 1.020 128 S CA 0.183 58.394 58.200 0.019 0.000 0.965 128 S CB -0.063 63.150 63.200 0.021 0.000 0.798 128 S HN 0.451 nan 8.310 nan 0.000 0.488 129 A N 1.801 124.634 122.820 0.022 0.000 2.466 129 A HA 0.201 4.521 4.320 0.001 0.000 0.238 129 A C 0.017 177.614 177.584 0.021 0.000 1.074 129 A CA -0.341 51.710 52.037 0.023 0.000 0.774 129 A CB -0.065 18.951 19.000 0.027 0.000 1.015 129 A HN 0.339 nan 8.150 nan 0.000 0.498 130 D N 1.552 121.966 120.400 0.023 0.000 2.450 130 D HA 0.228 4.868 4.640 0.001 0.000 0.247 130 D C -1.556 174.761 176.300 0.029 0.000 1.162 130 D CA -0.951 53.062 54.000 0.021 0.000 0.879 130 D CB 0.792 41.604 40.800 0.021 0.000 1.163 130 D HN 0.148 nan 8.370 nan 0.000 0.472 131 P HA -0.115 nan 4.420 nan 0.000 0.215 131 P C 0.580 177.917 177.300 0.061 0.000 1.153 131 P CA 0.875 63.994 63.100 0.032 0.000 0.853 131 P CB 0.233 31.936 31.700 0.005 0.000 0.788 132 D N -0.591 119.829 120.400 0.034 0.000 2.097 132 D HA -0.136 4.504 4.640 0.001 0.000 0.197 132 D C 1.947 178.307 176.300 0.099 0.000 0.984 132 D CA 1.073 55.101 54.000 0.047 0.000 0.826 132 D CB -0.533 40.268 40.800 0.002 0.000 0.973 132 D HN 0.298 nan 8.370 nan 0.000 0.460 133 E N -0.077 120.163 120.200 0.067 0.000 2.058 133 E HA -0.169 4.182 4.350 0.001 0.000 0.194 133 E C 2.047 178.697 176.600 0.082 0.000 0.997 133 E CA 0.466 56.906 56.400 0.066 0.000 0.801 133 E CB -0.111 29.616 29.700 0.044 0.000 0.746 133 E HN 0.115 nan 8.360 nan 0.000 0.450 134 L N 0.521 121.793 121.223 0.081 0.000 2.046 134 L HA -0.141 4.200 4.340 0.001 0.000 0.208 134 L C 2.113 179.040 176.870 0.095 0.000 1.077 134 L CA 1.499 56.383 54.840 0.072 0.000 0.747 134 L CB -0.563 41.526 42.059 0.050 0.000 0.896 134 L HN 0.074 nan 8.230 nan 0.000 0.432 135 F N 0.458 120.406 119.950 -0.003 0.000 2.095 135 F HA -0.238 4.290 4.527 0.001 0.000 0.298 135 F C 2.355 178.187 175.800 0.053 0.000 1.104 135 F CA 1.975 59.982 58.000 0.011 0.000 1.232 135 F CB -0.120 38.876 39.000 -0.007 0.000 0.987 135 F HN 0.170 nan 8.300 nan 0.000 0.475 136 E N -0.030 120.280 120.200 0.184 0.000 2.106 136 E HA -0.135 4.216 4.350 0.001 0.000 0.192 136 E C 2.434 179.059 176.600 0.041 0.000 0.984 136 E CA 1.289 57.744 56.400 0.091 0.000 0.806 136 E CB -0.661 29.095 29.700 0.093 0.000 0.750 136 E HN 0.372 nan 8.360 nan 0.000 0.458 137 S N 0.914 116.637 115.700 0.038 0.000 2.368 137 S HA -0.052 4.419 4.470 0.001 0.000 0.224 137 S C 2.149 176.757 174.600 0.013 0.000 1.029 137 S CA 0.651 58.874 58.200 0.037 0.000 0.988 137 S CB -0.165 63.063 63.200 0.047 0.000 0.838 137 S HN 0.197 nan 8.310 nan 0.000 0.462 138 I N 0.315 120.862 120.570 -0.037 0.000 2.226 138 I HA -0.174 3.996 4.170 0.001 0.000 0.245 138 I C 2.066 178.041 176.117 -0.237 0.000 1.100 138 I CA 1.227 62.474 61.300 -0.089 0.000 1.374 138 I CB -0.333 37.587 38.000 -0.132 0.000 1.057 138 I HN 0.203 nan 8.210 nan 0.000 0.413 139 F N 1.953 121.651 119.950 -0.419 0.000 2.134 139 F HA -0.282 4.245 4.527 0.001 0.000 0.299 139 F C 2.193 177.844 175.800 -0.249 0.000 1.097 139 F CA 1.759 59.511 58.000 -0.414 0.000 1.264 139 F CB -0.134 38.609 39.000 -0.428 0.000 1.001 139 F HN 0.089 nan 8.300 nan 0.000 0.479 140 D N 0.385 120.842 120.400 0.095 0.000 2.104 140 D HA -0.217 4.423 4.640 0.001 0.000 0.194 140 D C 2.306 178.594 176.300 -0.020 0.000 0.994 140 D CA 1.613 55.652 54.000 0.065 0.000 0.830 140 D CB -0.706 40.133 40.800 0.065 0.000 0.959 140 D HN 0.372 nan 8.370 nan 0.000 0.452 141 A N 0.638 123.433 122.820 -0.042 0.000 1.969 141 A HA -0.130 4.191 4.320 0.001 0.000 0.218 141 A C 2.158 179.649 177.584 -0.155 0.000 1.169 141 A CA 0.951 52.997 52.037 0.015 0.000 0.635 141 A CB -0.261 18.843 19.000 0.172 0.000 0.810 141 A HN 0.104 nan 8.150 nan 0.000 0.445 142 R N -0.680 119.482 120.500 -0.565 0.000 2.073 142 R HA -0.038 4.303 4.340 0.001 0.000 0.229 142 R C 2.416 178.465 176.300 -0.417 0.000 1.120 142 R CA 1.258 56.833 56.100 -0.876 0.000 0.967 142 R CB -0.287 29.276 30.300 -1.228 0.000 0.862 142 R HN 0.476 nan 8.270 nan 0.000 0.436 143 R N 0.939 121.237 120.500 -0.337 0.000 2.083 143 R HA -0.168 4.173 4.340 0.001 0.000 0.237 143 R C 2.167 178.447 176.300 -0.034 0.000 1.137 143 R CA 1.744 57.757 56.100 -0.147 0.000 0.951 143 R CB -0.202 30.065 30.300 -0.054 0.000 0.851 143 R HN 0.342 nan 8.270 nan 0.000 0.434 144 E N -0.204 119.996 120.200 0.000 0.000 2.085 144 E HA -0.231 4.120 4.350 0.001 0.000 0.194 144 E C 1.714 178.367 176.600 0.089 0.000 0.994 144 E CA 1.395 57.828 56.400 0.054 0.000 0.801 144 E CB -0.211 29.539 29.700 0.084 0.000 0.743 144 E HN 0.249 nan 8.360 nan 0.000 0.453 145 F N 1.253 121.191 119.950 -0.020 0.000 2.102 145 F HA -0.180 4.348 4.527 0.001 0.000 0.298 145 F C 1.888 177.676 175.800 -0.020 0.000 1.105 145 F CA 1.316 59.327 58.000 0.018 0.000 1.239 145 F CB -0.083 39.012 39.000 0.157 0.000 0.991 145 F HN -0.085 nan 8.300 nan 0.000 0.474 146 L N -0.010 121.251 121.223 0.063 0.000 2.046 146 L HA -0.193 4.148 4.340 0.001 0.000 0.208 146 L C 2.529 179.424 176.870 0.042 0.000 1.077 146 L CA 1.309 56.174 54.840 0.041 0.000 0.747 146 L CB -0.805 41.327 42.059 0.121 0.000 0.896 146 L HN 0.130 nan 8.230 nan 0.000 0.432 147 E N -0.030 120.182 120.200 0.021 0.000 2.072 147 E HA -0.252 4.099 4.350 0.001 0.000 0.191 147 E C 1.706 178.292 176.600 -0.024 0.000 0.985 147 E CA 1.549 57.959 56.400 0.016 0.000 0.801 147 E CB -0.186 29.524 29.700 0.018 0.000 0.750 147 E HN 0.482 nan 8.360 nan 0.000 0.452 148 D N 0.985 121.339 120.400 -0.077 0.000 2.097 148 D HA -0.123 4.518 4.640 0.001 0.000 0.197 148 D C 2.201 178.404 176.300 -0.161 0.000 0.984 148 D CA 1.258 55.192 54.000 -0.110 0.000 0.826 148 D CB -0.136 40.589 40.800 -0.126 0.000 0.973 148 D HN 0.301 nan 8.370 nan 0.000 0.460 149 I N -2.127 118.269 120.570 -0.290 0.000 2.546 149 I HA -0.093 4.077 4.170 0.001 0.000 0.255 149 I C 1.683 177.785 176.117 -0.025 0.000 1.163 149 I CA 1.023 62.181 61.300 -0.236 0.000 1.457 149 I CB -0.551 37.196 38.000 -0.422 0.000 1.092 149 I HN -0.130 nan 8.210 nan 0.000 0.434 150 T N 1.582 116.156 114.554 0.034 0.000 2.770 150 T HA 0.055 4.406 4.350 0.001 0.000 0.263 150 T C 2.228 176.942 174.700 0.023 0.000 1.039 150 T CA 1.534 63.675 62.100 0.068 0.000 1.142 150 T CB -0.309 68.607 68.868 0.080 0.000 0.868 150 T HN 0.555 nan 8.240 nan 0.000 0.435 151 A N 1.914 124.737 122.820 0.005 0.000 1.908 151 A HA -0.149 4.171 4.320 0.001 0.000 0.218 151 A C 2.374 179.963 177.584 0.009 0.000 1.181 151 A CA 1.522 53.561 52.037 0.005 0.000 0.627 151 A CB -0.507 18.492 19.000 -0.002 0.000 0.818 151 A HN 0.402 nan 8.150 nan 0.000 0.445 152 R N -0.878 119.620 120.500 -0.005 0.000 2.092 152 R HA -0.070 4.271 4.340 0.001 0.000 0.231 152 R C 2.629 178.947 176.300 0.029 0.000 1.119 152 R CA 1.293 57.394 56.100 0.003 0.000 0.970 152 R CB -0.360 29.926 30.300 -0.023 0.000 0.864 152 R HN 0.560 nan 8.270 nan 0.000 0.440 153 S N 0.876 116.599 115.700 0.038 0.000 2.356 153 S HA -0.094 4.376 4.470 0.001 0.000 0.223 153 S C 1.941 176.591 174.600 0.083 0.000 1.032 153 S CA 1.003 59.242 58.200 0.065 0.000 1.005 153 S CB -0.096 63.148 63.200 0.073 0.000 0.867 153 S HN 0.199 nan 8.310 nan 0.000 0.449 154 I N 1.403 122.012 120.570 0.064 0.000 2.179 154 I HA -0.191 3.980 4.170 0.001 0.000 0.242 154 I C 2.662 178.848 176.117 0.114 0.000 1.088 154 I CA 1.580 62.934 61.300 0.090 0.000 1.357 154 I CB -0.372 37.657 38.000 0.049 0.000 1.051 154 I HN 0.365 nan 8.210 nan 0.000 0.409 155 K N 1.569 122.009 120.400 0.067 0.000 2.026 155 K HA -0.226 4.095 4.320 0.001 0.000 0.208 155 K C 2.142 178.772 176.600 0.050 0.000 1.048 155 K CA 1.595 57.910 56.287 0.047 0.000 0.929 155 K CB -0.009 32.507 32.500 0.027 0.000 0.713 155 K HN 0.176 nan 8.250 nan 0.000 0.439 156 K N -0.458 119.981 120.400 0.066 0.000 2.063 156 K HA -0.225 4.096 4.320 0.001 0.000 0.208 156 K C 2.208 178.856 176.600 0.080 0.000 1.048 156 K CA 1.916 58.242 56.287 0.064 0.000 0.928 156 K CB -0.362 32.184 32.500 0.076 0.000 0.713 156 K HN 0.251 nan 8.250 nan 0.000 0.442 157 Y N 2.104 122.403 120.300 -0.002 0.000 2.163 157 Y HA -0.172 4.379 4.550 0.002 0.000 0.288 157 Y C 1.861 177.748 175.900 -0.021 0.000 1.136 157 Y CA 1.540 59.633 58.100 -0.013 0.000 1.147 157 Y CB -0.002 38.459 38.460 0.003 0.000 0.987 157 Y HN 0.080 nan 8.280 nan 0.000 0.509 158 E N -0.260 119.897 120.200 -0.071 0.000 2.106 158 E HA -0.202 4.149 4.350 0.001 0.000 0.192 158 E C 1.693 178.204 176.600 -0.149 0.000 0.984 158 E CA 1.181 57.492 56.400 -0.150 0.000 0.806 158 E CB -0.125 29.566 29.700 -0.015 0.000 0.750 158 E HN 0.530 nan 8.360 nan 0.000 0.458 159 D N 0.143 120.491 120.400 -0.087 0.000 2.117 159 D HA -0.130 4.511 4.640 0.001 0.000 0.197 159 D C 2.006 178.242 176.300 -0.106 0.000 0.987 159 D CA 0.912 54.868 54.000 -0.072 0.000 0.829 159 D CB -0.330 40.448 40.800 -0.036 0.000 0.961 159 D HN -0.036 nan 8.370 nan 0.000 0.460 160 S N 0.090 115.705 115.700 -0.142 0.000 2.368 160 S HA -0.091 4.380 4.470 0.001 0.000 0.224 160 S C 2.014 176.488 174.600 -0.210 0.000 1.029 160 S CA 0.842 58.950 58.200 -0.154 0.000 0.988 160 S CB -0.188 62.934 63.200 -0.131 0.000 0.838 160 S HN 0.417 nan 8.310 nan 0.000 0.462 161 I N -1.907 118.458 120.570 -0.341 0.000 3.428 161 I HA 0.370 4.541 4.170 0.001 0.000 0.286 161 I C 1.363 177.366 176.117 -0.189 0.000 1.287 161 I CA 0.641 61.755 61.300 -0.310 0.000 1.396 161 I CB -0.650 37.066 38.000 -0.475 0.000 1.062 161 I HN 0.378 nan 8.210 nan 0.000 0.471 162 G N 2.536 111.242 108.800 -0.158 0.000 2.153 162 G HA2 -0.308 3.653 3.960 0.001 0.000 0.252 162 G HA3 -0.308 3.653 3.960 0.001 0.000 0.252 162 G C 0.237 175.087 174.900 -0.084 0.000 0.994 162 G CA 0.578 45.618 45.100 -0.100 0.000 0.698 162 G HN 0.898 nan 8.290 nan 0.000 0.521 163 R N -2.423 118.018 120.500 -0.098 0.000 2.741 163 R HA 0.715 5.056 4.340 0.001 0.000 0.274 163 R C -0.492 175.774 176.300 -0.056 0.000 1.029 163 R CA -0.912 55.150 56.100 -0.065 0.000 0.880 163 R CB 0.474 30.742 30.300 -0.053 0.000 1.264 163 R HN 0.168 nan 8.270 nan 0.000 0.465 164 K N 1.115 121.500 120.400 -0.025 0.000 2.401 164 K HA 0.408 4.729 4.320 0.001 0.000 0.278 164 K C -0.613 175.999 176.600 0.019 0.000 1.018 164 K CA 0.413 56.700 56.287 0.000 0.000 0.981 164 K CB 0.928 33.431 32.500 0.005 0.000 0.933 164 K HN 0.705 nan 8.250 nan 0.000 0.477 165 A N 3.438 126.299 122.820 0.068 0.000 2.322 165 A HA 0.376 4.696 4.320 0.001 0.000 0.269 165 A C 0.021 177.661 177.584 0.093 0.000 1.094 165 A CA -0.103 52.019 52.037 0.142 0.000 0.807 165 A CB -0.103 19.089 19.000 0.321 0.000 1.047 165 A HN 0.940 nan 8.150 nan 0.000 0.487 166 T N -1.195 113.413 114.554 0.091 0.000 2.828 166 T HA 0.199 4.549 4.350 0.001 0.000 0.290 166 T C 0.943 175.661 174.700 0.030 0.000 1.019 166 T CA 0.400 62.529 62.100 0.048 0.000 1.031 166 T CB 0.843 69.734 68.868 0.038 0.000 1.001 166 T HN 0.767 nan 8.240 nan 0.000 0.531 167 E N 0.484 120.684 120.200 0.000 0.000 2.085 167 E HA -0.242 4.109 4.350 0.001 0.000 0.194 167 E C 2.297 178.865 176.600 -0.053 0.000 0.994 167 E CA 0.999 57.381 56.400 -0.029 0.000 0.801 167 E CB -0.089 29.591 29.700 -0.035 0.000 0.743 167 E HN 0.721 nan 8.360 nan 0.000 0.453 168 R N 0.547 121.022 120.500 -0.041 0.000 2.091 168 R HA -0.196 4.145 4.340 0.001 0.000 0.238 168 R C 2.103 178.352 176.300 -0.084 0.000 1.136 168 R CA 2.000 58.061 56.100 -0.064 0.000 0.959 168 R CB -0.092 30.185 30.300 -0.038 0.000 0.856 168 R HN 0.240 nan 8.270 nan 0.000 0.437 169 E N 0.338 120.534 120.200 -0.007 0.000 2.051 169 E HA -0.196 4.155 4.350 0.001 0.000 0.192 169 E C 2.100 178.618 176.600 -0.136 0.000 0.991 169 E CA 1.475 57.909 56.400 0.056 0.000 0.799 169 E CB -0.096 29.760 29.700 0.260 0.000 0.748 169 E HN 0.365 nan 8.360 nan 0.000 0.449 170 L N 0.563 121.717 121.223 -0.114 0.000 2.083 170 L HA -0.192 4.149 4.340 0.001 0.000 0.209 170 L C 2.356 179.063 176.870 -0.271 0.000 1.083 170 L CA 0.859 55.585 54.840 -0.190 0.000 0.752 170 L CB -0.318 41.685 42.059 -0.092 0.000 0.899 170 L HN 0.201 nan 8.230 nan 0.000 0.433 171 L N -0.979 120.092 121.223 -0.254 0.000 2.217 171 L HA -0.104 4.236 4.340 0.001 0.000 0.211 171 L C 2.687 179.320 176.870 -0.394 0.000 1.107 171 L CA 0.784 55.436 54.840 -0.313 0.000 0.783 171 L CB -0.384 41.527 42.059 -0.245 0.000 0.919 171 L HN 0.197 nan 8.230 nan 0.000 0.442 172 R N -1.095 119.140 120.500 -0.442 0.000 2.093 172 R HA -0.024 4.317 4.340 0.001 0.000 0.224 172 R C 1.507 177.371 176.300 -0.728 0.000 1.101 172 R CA 0.808 56.530 56.100 -0.631 0.000 0.979 172 R CB 0.027 29.818 30.300 -0.850 0.000 0.877 172 R HN 0.433 nan 8.270 nan 0.000 0.441 173 H N -1.095 117.742 119.070 -0.388 0.000 2.893 173 H HA 0.170 4.726 4.556 0.001 0.000 0.270 173 H C 0.513 175.612 175.328 -0.381 0.000 1.095 173 H CA 0.568 56.356 56.048 -0.434 0.000 1.186 173 H CB 1.025 30.308 29.762 -0.798 0.000 1.562 173 H HN 0.164 nan 8.280 nan 0.000 0.536 174 T N -2.378 112.007 114.554 -0.282 0.000 2.864 174 T HA 0.199 4.550 4.350 0.001 0.000 0.289 174 T C 0.860 175.434 174.700 -0.211 0.000 1.082 174 T CA -0.841 61.153 62.100 -0.177 0.000 1.009 174 T CB 1.805 70.582 68.868 -0.152 0.000 1.234 174 T HN -0.207 nan 8.240 nan 0.000 0.526 175 N N 0.069 118.729 118.700 -0.065 0.000 2.519 175 N HA -0.040 4.701 4.740 0.001 0.000 0.186 175 N C 1.488 176.837 175.510 -0.268 0.000 1.062 175 N CA 0.529 53.554 53.050 -0.041 0.000 0.910 175 N CB -0.350 38.264 38.487 0.212 0.000 0.958 175 N HN 0.667 nan 8.380 nan 0.000 0.445 176 K N 1.248 121.502 120.400 -0.242 0.000 2.152 176 K HA -0.110 4.211 4.320 0.001 0.000 0.206 176 K C 1.969 178.330 176.600 -0.399 0.000 1.048 176 K CA 0.856 56.991 56.287 -0.253 0.000 0.933 176 K CB 0.066 32.457 32.500 -0.182 0.000 0.721 176 K HN 0.058 nan 8.250 nan 0.000 0.447 177 R N -0.517 119.624 120.500 -0.597 0.000 2.133 177 R HA -0.181 4.160 4.340 0.001 0.000 0.247 177 R C 1.183 176.978 176.300 -0.841 0.000 1.151 177 R CA 1.995 57.610 56.100 -0.809 0.000 0.971 177 R CB -0.130 29.425 30.300 -1.242 0.000 0.866 177 R HN 0.204 nan 8.270 nan 0.000 0.447 178 F N -1.058 118.525 119.950 -0.610 0.000 2.731 178 F HA 0.110 4.638 4.527 0.001 0.000 0.298 178 F C 1.496 176.656 175.800 -1.067 0.000 1.106 178 F CA -0.378 57.024 58.000 -0.997 0.000 1.329 178 F CB -0.294 37.677 39.000 -1.715 0.000 1.100 178 F HN -0.002 nan 8.300 nan 0.000 0.592 179 L N 1.009 121.911 121.223 -0.535 0.000 2.017 179 L HA -0.138 4.203 4.340 0.001 0.000 0.208 179 L C 2.677 179.490 176.870 -0.095 0.000 1.073 179 L CA 1.784 56.495 54.840 -0.214 0.000 0.745 179 L CB -0.663 41.345 42.059 -0.084 0.000 0.894 179 L HN 0.106 nan 8.230 nan 0.000 0.432 180 R N -0.652 119.771 120.500 -0.129 0.000 2.094 180 R HA -0.176 4.165 4.340 0.001 0.000 0.239 180 R C 2.135 178.397 176.300 -0.063 0.000 1.137 180 R CA 1.754 57.810 56.100 -0.073 0.000 0.943 180 R CB -0.938 29.315 30.300 -0.079 0.000 0.850 180 R HN 0.548 nan 8.270 nan 0.000 0.433 181 G N 0.149 108.884 108.800 -0.108 0.000 2.418 181 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 181 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 181 G C 0.964 175.857 174.900 -0.012 0.000 1.158 181 G CA 0.566 45.610 45.100 -0.093 0.000 0.771 181 G HN 0.371 nan 8.290 nan 0.000 0.545 182 W N 0.823 122.082 121.300 -0.069 0.000 2.338 182 W HA 0.076 4.736 4.660 0.001 0.000 0.304 182 W C 2.534 178.976 176.519 -0.130 0.000 1.212 182 W CA 0.379 57.670 57.345 -0.090 0.000 1.264 182 W CB -1.138 28.311 29.460 -0.019 0.000 1.142 182 W HN 0.165 nan 8.180 nan 0.000 0.512 183 L N 0.099 121.405 121.223 0.139 0.000 2.109 183 L HA -0.197 4.144 4.340 0.001 0.000 0.207 183 L C 2.169 179.042 176.870 0.006 0.000 1.086 183 L CA 1.068 55.935 54.840 0.045 0.000 0.760 183 L CB -0.859 41.231 42.059 0.053 0.000 0.910 183 L HN -0.094 nan 8.230 nan 0.000 0.437 184 N N 0.097 118.777 118.700 -0.034 0.000 2.142 184 N HA -0.182 4.558 4.740 0.001 0.000 0.186 184 N C 1.850 177.250 175.510 -0.184 0.000 1.023 184 N CA 1.028 54.038 53.050 -0.067 0.000 0.852 184 N CB -0.284 38.149 38.487 -0.089 0.000 0.998 184 N HN 0.238 nan 8.380 nan 0.000 0.424 185 R N 0.491 120.755 120.500 -0.394 0.000 2.081 185 R HA -0.077 4.263 4.340 0.001 0.000 0.235 185 R C 2.046 178.264 176.300 -0.136 0.000 1.131 185 R CA 0.936 56.631 56.100 -0.676 0.000 0.960 185 R CB -0.412 29.413 30.300 -0.792 0.000 0.856 185 R HN 0.145 nan 8.270 nan 0.000 0.436 186 L N 1.509 122.692 121.223 -0.068 0.000 2.012 186 L HA -0.169 4.171 4.340 0.001 0.000 0.210 186 L C 2.188 179.161 176.870 0.171 0.000 1.073 186 L CA 2.214 57.027 54.840 -0.045 0.000 0.748 186 L CB -0.615 41.265 42.059 -0.298 0.000 0.891 186 L HN 0.214 nan 8.230 nan 0.000 0.431 187 E N -0.218 120.124 120.200 0.236 0.000 2.118 187 E HA -0.302 4.049 4.350 0.001 0.000 0.195 187 E C 1.853 178.644 176.600 0.317 0.000 0.992 187 E CA 1.637 58.261 56.400 0.373 0.000 0.804 187 E CB -0.421 29.424 29.700 0.242 0.000 0.741 187 E HN 0.648 nan 8.360 nan 0.000 0.458 188 D N -0.636 119.953 120.400 0.315 0.000 2.310 188 D HA -0.091 4.550 4.640 0.001 0.000 0.212 188 D C 1.755 178.307 176.300 0.420 0.000 0.965 188 D CA 0.646 54.905 54.000 0.432 0.000 0.879 188 D CB -0.165 41.039 40.800 0.674 0.000 0.921 188 D HN 0.346 nan 8.370 nan 0.000 0.510 189 I N -0.126 120.635 120.570 0.319 0.000 2.830 189 I HA -0.114 4.057 4.170 0.001 0.000 0.263 189 I C 1.825 178.023 176.117 0.136 0.000 1.230 189 I CA 0.495 61.784 61.300 -0.018 0.000 1.480 189 I CB 0.008 37.926 38.000 -0.138 0.000 1.095 189 I HN -0.001 nan 8.210 nan 0.000 0.455 190 R N 0.412 121.059 120.500 0.245 0.000 2.189 190 R HA -0.096 4.244 4.340 0.001 0.000 0.218 190 R C 1.581 177.892 176.300 0.018 0.000 1.074 190 R CA 0.817 57.003 56.100 0.144 0.000 0.991 190 R CB -0.046 30.310 30.300 0.094 0.000 0.883 190 R HN 0.319 nan 8.270 nan 0.000 0.457 191 K N 0.208 120.649 120.400 0.068 0.000 2.404 191 K HA 0.161 4.482 4.320 0.001 0.000 0.194 191 K C 0.564 177.185 176.600 0.035 0.000 1.023 191 K CA -0.083 56.236 56.287 0.054 0.000 1.094 191 K CB 0.349 32.914 32.500 0.108 0.000 0.841 191 K HN 0.048 nan 8.250 nan 0.000 0.523 192 L N 0.000 121.230 121.223 0.012 0.000 2.949 192 L HA 0.000 4.341 4.340 0.001 0.000 0.249 192 L CA 0.000 54.841 54.840 0.001 0.000 0.813 192 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 192 L HN 0.000 nan 8.230 nan 0.000 0.502