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 1eml_1_A DATA FIRST_RESID 7 DATA SEQUENCE LFTGVVPILV ELDGDVNGHK FSVSGEGEGD ATYGKLTLKF ICTTGKLPVP DATA SEQUENCE WPTLVTTLXX XVQCFSRYPD HMKRHDFFKS AMPEGYVQER TIFFKDDGNY DATA SEQUENCE KTRAEVKFEG DTLVNRIELK GIDFKEDGNI LGHKLEYNYN SHNVYIMADK DATA SEQUENCE QKNGIKVNFK TRHNIEDGSV QLADHYQQNT PIGDGPVLLP DNHYLSTQSA DATA SEQUENCE LSKDPNEKRD HMVLLEFVTA AGI 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.699 176.870 -0.284 0.000 1.165 7 L CA 0.000 54.684 54.840 -0.261 0.000 0.813 7 L CB 0.000 41.899 42.059 -0.267 0.000 0.961 8 F N 1.539 121.521 119.950 0.054 0.000 2.660 8 F HA 0.104 4.630 4.527 -0.000 0.000 0.302 8 F C 2.006 177.835 175.800 0.047 0.000 1.103 8 F CA 0.855 58.899 58.000 0.074 0.000 1.340 8 F CB -0.261 38.740 39.000 0.003 0.000 1.048 8 F HN 0.142 nan 8.300 nan 0.000 0.551 9 T N -2.495 112.138 114.554 0.131 0.000 3.051 9 T HA 0.156 4.506 4.350 -0.000 0.000 0.269 9 T C 1.244 175.976 174.700 0.053 0.000 1.127 9 T CA 0.738 62.880 62.100 0.070 0.000 1.107 9 T CB -0.271 68.618 68.868 0.035 0.000 0.898 9 T HN 0.253 nan 8.240 nan 0.000 0.517 10 G N 0.337 109.180 108.800 0.072 0.000 3.175 10 G HA2 0.574 4.534 3.960 -0.000 0.000 0.255 10 G HA3 0.574 4.534 3.960 -0.000 0.000 0.255 10 G C -1.105 173.863 174.900 0.114 0.000 1.352 10 G CA -0.786 44.356 45.100 0.071 0.000 1.037 10 G HN 0.176 nan 8.290 nan 0.000 0.556 11 V N -0.061 119.909 119.914 0.094 0.000 2.583 11 V HA 0.434 4.554 4.120 -0.000 0.000 0.287 11 V C -0.136 176.012 176.094 0.089 0.000 1.051 11 V CA -0.260 62.095 62.300 0.091 0.000 1.010 11 V CB 1.211 33.067 31.823 0.055 0.000 0.988 11 V HN 0.391 nan 8.190 nan 0.000 0.478 12 V N 7.110 127.086 119.914 0.104 0.000 2.531 12 V HA 0.418 4.538 4.120 -0.000 0.000 0.301 12 V C -2.338 173.766 176.094 0.017 0.000 1.034 12 V CA -1.827 60.544 62.300 0.120 0.000 0.865 12 V CB 2.262 34.273 31.823 0.313 0.000 0.995 12 V HN 0.740 nan 8.190 nan 0.000 0.424 13 P HA 0.391 nan 4.420 nan 0.000 0.276 13 P C -0.850 176.430 177.300 -0.033 0.000 1.230 13 P CA 0.085 63.170 63.100 -0.025 0.000 0.776 13 P CB 1.147 32.844 31.700 -0.004 0.000 0.888 14 I N 3.258 123.782 120.570 -0.078 0.000 2.530 14 I HA 0.405 4.575 4.170 -0.000 0.000 0.297 14 I C -0.253 175.838 176.117 -0.042 0.000 1.011 14 I CA -1.043 60.222 61.300 -0.058 0.000 1.107 14 I CB 2.084 40.017 38.000 -0.113 0.000 1.285 14 I HN 0.113 nan 8.210 nan 0.000 0.436 15 L N 6.589 127.807 121.223 -0.007 0.000 2.410 15 L HA 0.571 4.911 4.340 -0.000 0.000 0.270 15 L C -1.115 175.789 176.870 0.057 0.000 0.983 15 L CA -0.689 54.160 54.840 0.014 0.000 0.822 15 L CB 2.112 44.179 42.059 0.013 0.000 1.285 15 L HN 0.237 nan 8.230 nan 0.000 0.409 16 V N 4.896 124.876 119.914 0.110 0.000 2.349 16 V HA 0.403 4.523 4.120 -0.000 0.000 0.284 16 V C 0.025 176.215 176.094 0.160 0.000 1.014 16 V CA -0.638 61.766 62.300 0.174 0.000 0.826 16 V CB 1.771 33.808 31.823 0.357 0.000 1.009 16 V HN 0.735 nan 8.190 nan 0.000 0.431 17 E N 5.199 125.459 120.200 0.100 0.000 2.204 17 E HA 0.682 5.032 4.350 -0.000 0.000 0.276 17 E C -1.670 174.962 176.600 0.053 0.000 0.974 17 E CA -0.555 55.892 56.400 0.078 0.000 0.815 17 E CB 2.174 31.903 29.700 0.047 0.000 1.119 17 E HN 0.585 nan 8.360 nan 0.000 0.393 18 L N 3.393 124.636 121.223 0.033 0.000 2.482 18 L HA 0.419 4.759 4.340 -0.000 0.000 0.263 18 L C -1.878 174.927 176.870 -0.108 0.000 0.957 18 L CA -0.740 54.084 54.840 -0.028 0.000 0.836 18 L CB 2.209 44.260 42.059 -0.013 0.000 1.324 18 L HN 0.544 nan 8.230 nan 0.000 0.406 19 D N 2.869 123.160 120.400 -0.182 0.000 2.629 19 D HA 0.726 5.365 4.640 -0.000 0.000 0.250 19 D C -0.390 175.648 176.300 -0.438 0.000 1.126 19 D CA 0.014 53.844 54.000 -0.283 0.000 0.852 19 D CB 2.405 43.103 40.800 -0.171 0.000 1.335 19 D HN 0.713 nan 8.370 nan 0.000 0.518 20 G N 0.477 108.790 108.800 -0.811 0.000 2.619 20 G HA2 0.540 4.500 3.960 -0.000 0.000 0.296 20 G HA3 0.540 4.500 3.960 -0.000 0.000 0.296 20 G C -1.651 172.880 174.900 -0.616 0.000 1.334 20 G CA -0.563 44.007 45.100 -0.882 0.000 0.934 20 G HN 0.321 nan 8.290 nan 0.000 0.476 21 D N 0.120 120.384 120.400 -0.226 0.000 2.855 21 D HA 0.412 5.052 4.640 -0.000 0.000 0.241 21 D C -1.372 174.982 176.300 0.091 0.000 1.277 21 D CA -0.221 53.767 54.000 -0.019 0.000 0.918 21 D CB 2.301 43.084 40.800 -0.030 0.000 1.462 21 D HN 0.190 nan 8.370 nan 0.000 0.559 22 V N 4.133 124.158 119.914 0.184 0.000 2.409 22 V HA 0.269 4.389 4.120 -0.000 0.000 0.290 22 V C 0.287 176.447 176.094 0.109 0.000 1.017 22 V CA -0.836 61.578 62.300 0.189 0.000 0.841 22 V CB 1.113 33.018 31.823 0.136 0.000 1.003 22 V HN 0.700 nan 8.190 nan 0.000 0.426 23 N N 3.867 122.637 118.700 0.117 0.000 2.693 23 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 23 N C 1.180 176.562 175.510 -0.214 0.000 1.119 23 N CA 2.078 55.123 53.050 -0.008 0.000 0.717 23 N CB -1.002 37.493 38.487 0.013 0.000 1.071 23 N HN 1.468 nan 8.380 nan 0.000 0.555 24 G N -2.141 106.581 108.800 -0.132 0.000 2.279 24 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.223 24 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.223 24 G C -0.308 174.533 174.900 -0.098 0.000 1.015 24 G CA 0.087 45.099 45.100 -0.148 0.000 0.621 24 G HN 0.576 nan 8.290 nan 0.000 0.506 25 H N 2.248 121.363 119.070 0.075 0.000 3.086 25 H HA 0.389 4.945 4.556 -0.000 0.000 0.265 25 H C 0.469 175.899 175.328 0.170 0.000 1.092 25 H CA 0.431 56.536 56.048 0.095 0.000 1.487 25 H CB 0.289 30.089 29.762 0.064 0.000 1.514 25 H HN 0.418 nan 8.280 nan 0.000 0.497 26 K N 4.339 124.874 120.400 0.225 0.000 2.211 26 K HA 0.394 4.714 4.320 -0.000 0.000 0.275 26 K C -0.276 176.428 176.600 0.173 0.000 1.024 26 K CA -0.402 55.955 56.287 0.116 0.000 0.887 26 K CB 1.110 33.626 32.500 0.028 0.000 1.084 26 K HN 0.390 nan 8.250 nan 0.000 0.463 27 F N -1.756 118.179 119.950 -0.026 0.000 2.923 27 F HA 0.715 5.242 4.527 -0.000 0.000 0.323 27 F C -0.902 174.876 175.800 -0.035 0.000 1.189 27 F CA -1.072 56.906 58.000 -0.036 0.000 0.930 27 F CB 1.216 40.172 39.000 -0.072 0.000 1.414 27 F HN 0.279 nan 8.300 nan 0.000 0.496 28 S N -0.261 115.494 115.700 0.092 0.000 2.607 28 S HA 0.855 5.324 4.470 -0.000 0.000 0.273 28 S C -1.762 172.972 174.600 0.222 0.000 1.148 28 S CA -0.716 57.499 58.200 0.025 0.000 0.833 28 S CB 2.223 65.428 63.200 0.009 0.000 1.130 28 S HN 0.705 nan 8.310 nan 0.000 0.470 29 V N 1.412 121.437 119.914 0.185 0.000 2.851 29 V HA 0.741 4.861 4.120 -0.000 0.000 0.307 29 V C -0.740 175.503 176.094 0.248 0.000 1.129 29 V CA -0.631 61.843 62.300 0.291 0.000 0.932 29 V CB 1.963 33.987 31.823 0.335 0.000 1.024 29 V HN 0.814 nan 8.190 nan 0.000 0.426 30 S N 2.426 118.294 115.700 0.280 0.000 2.500 30 S HA 0.897 5.366 4.470 -0.000 0.000 0.301 30 S C -0.195 174.575 174.600 0.283 0.000 1.092 30 S CA 0.161 58.493 58.200 0.221 0.000 1.030 30 S CB 1.646 64.928 63.200 0.137 0.000 1.031 30 S HN 1.345 nan 8.310 nan 0.000 0.483 31 G N 2.483 111.438 108.800 0.259 0.000 2.519 31 G HA2 0.724 4.684 3.960 -0.000 0.000 0.307 31 G HA3 0.724 4.684 3.960 -0.000 0.000 0.307 31 G C -1.839 173.022 174.900 -0.065 0.000 1.266 31 G CA -0.885 44.262 45.100 0.078 0.000 0.970 31 G HN 0.711 nan 8.290 nan 0.000 0.481 32 E N -0.566 119.506 120.200 -0.214 0.000 2.366 32 E HA 0.793 5.143 4.350 -0.000 0.000 0.278 32 E C -0.052 176.411 176.600 -0.229 0.000 0.923 32 E CA -0.665 55.642 56.400 -0.156 0.000 0.761 32 E CB 2.178 31.818 29.700 -0.100 0.000 1.231 32 E HN 1.167 nan 8.360 nan 0.000 0.443 33 G N 0.654 109.344 108.800 -0.184 0.000 2.323 33 G HA2 0.473 4.433 3.960 -0.000 0.000 0.291 33 G HA3 0.473 4.433 3.960 -0.000 0.000 0.291 33 G C -1.725 173.064 174.900 -0.185 0.000 1.278 33 G CA -0.549 44.430 45.100 -0.201 0.000 0.860 33 G HN 0.751 nan 8.290 nan 0.000 0.504 34 E N -1.320 118.752 120.200 -0.214 0.000 2.393 34 E HA 0.713 5.063 4.350 -0.000 0.000 0.273 34 E C -0.277 176.095 176.600 -0.380 0.000 0.918 34 E CA -1.032 55.226 56.400 -0.236 0.000 0.773 34 E CB 2.361 31.979 29.700 -0.136 0.000 1.275 34 E HN 1.129 nan 8.360 nan 0.000 0.451 35 G N 0.279 108.748 108.800 -0.551 0.000 2.519 35 G HA2 0.463 4.423 3.960 -0.000 0.000 0.307 35 G HA3 0.463 4.423 3.960 -0.000 0.000 0.307 35 G C -1.587 173.189 174.900 -0.207 0.000 1.266 35 G CA -0.504 44.106 45.100 -0.816 0.000 0.970 35 G HN 0.458 nan 8.290 nan 0.000 0.481 36 D N 0.778 121.208 120.400 0.049 0.000 2.346 36 D HA 0.454 5.093 4.640 -0.000 0.000 0.255 36 D C 1.136 177.591 176.300 0.259 0.000 1.276 36 D CA -0.059 54.063 54.000 0.204 0.000 0.941 36 D CB 1.382 42.288 40.800 0.177 0.000 1.199 36 D HN 0.381 nan 8.370 nan 0.000 0.537 37 A N 2.213 125.270 122.820 0.394 0.000 1.978 37 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 37 A C 1.893 179.509 177.584 0.053 0.000 1.170 37 A CA 1.703 53.887 52.037 0.245 0.000 0.636 37 A CB -0.347 18.760 19.000 0.178 0.000 0.810 37 A HN 0.533 nan 8.150 nan 0.000 0.448 38 T N -1.673 112.811 114.554 -0.117 0.000 3.007 38 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 38 T C 0.891 175.286 174.700 -0.508 0.000 1.107 38 T CA 1.391 63.254 62.100 -0.394 0.000 1.118 38 T CB -0.293 68.178 68.868 -0.661 0.000 0.889 38 T HN 0.636 nan 8.240 nan 0.000 0.506 39 Y N -0.491 119.892 120.300 0.138 0.000 2.471 39 Y HA 0.454 5.004 4.550 -0.000 0.000 0.249 39 Y C 1.776 177.782 175.900 0.176 0.000 1.116 39 Y CA -0.999 57.183 58.100 0.136 0.000 1.240 39 Y CB -0.032 38.510 38.460 0.136 0.000 1.251 39 Y HN 0.197 nan 8.280 nan 0.000 0.527 40 G N 1.128 110.072 108.800 0.240 0.000 2.160 40 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.251 40 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.251 40 G C 0.327 175.346 174.900 0.199 0.000 1.008 40 G CA 0.387 45.613 45.100 0.210 0.000 0.724 40 G HN 0.292 nan 8.290 nan 0.000 0.514 41 K N -0.268 120.242 120.400 0.184 0.000 2.143 41 K HA 0.739 5.059 4.320 -0.000 0.000 0.272 41 K C 0.204 176.704 176.600 -0.166 0.000 1.001 41 K CA -0.612 55.653 56.287 -0.036 0.000 0.915 41 K CB 0.477 33.022 32.500 0.076 0.000 1.047 41 K HN 0.203 nan 8.250 nan 0.000 0.458 42 L N 1.696 122.725 121.223 -0.323 0.000 2.354 42 L HA 0.459 4.799 4.340 -0.000 0.000 0.264 42 L C -0.581 176.106 176.870 -0.305 0.000 1.008 42 L CA -0.724 53.937 54.840 -0.299 0.000 0.819 42 L CB 2.540 44.460 42.059 -0.233 0.000 1.339 42 L HN 0.647 nan 8.230 nan 0.000 0.420 43 T N 2.939 117.335 114.554 -0.263 0.000 3.422 43 T HA 0.398 4.748 4.350 -0.000 0.000 0.327 43 T C -1.076 173.478 174.700 -0.243 0.000 0.840 43 T CA -0.314 61.652 62.100 -0.224 0.000 1.126 43 T CB 0.536 69.296 68.868 -0.179 0.000 1.008 43 T HN 0.061 nan 8.240 nan 0.000 0.485 44 L N 2.440 123.498 121.223 -0.276 0.000 2.271 44 L HA 0.849 5.189 4.340 -0.000 0.000 0.265 44 L C -0.337 176.230 176.870 -0.505 0.000 1.013 44 L CA -1.087 53.499 54.840 -0.424 0.000 0.820 44 L CB 1.893 43.644 42.059 -0.514 0.000 1.352 44 L HN 0.572 nan 8.230 nan 0.000 0.443 45 K N 0.640 120.610 120.400 -0.717 0.000 2.652 45 K HA 0.496 4.816 4.320 -0.000 0.000 0.249 45 K C -2.028 174.195 176.600 -0.630 0.000 0.986 45 K CA -0.114 55.865 56.287 -0.513 0.000 0.867 45 K CB 0.569 32.918 32.500 -0.252 0.000 1.201 45 K HN 0.141 nan 8.250 nan 0.000 0.450 46 F N 5.096 124.989 119.950 -0.096 0.000 2.415 46 F HA 0.498 5.025 4.527 -0.000 0.000 0.348 46 F C 0.046 175.835 175.800 -0.018 0.000 1.119 46 F CA -1.002 56.971 58.000 -0.045 0.000 1.069 46 F CB 0.985 39.966 39.000 -0.032 0.000 1.124 46 F HN 0.246 nan 8.300 nan 0.000 0.472 47 I N 2.838 123.582 120.570 0.290 0.000 2.377 47 I HA 0.160 4.330 4.170 -0.000 0.000 0.293 47 I C -0.161 176.213 176.117 0.428 0.000 0.987 47 I CA -1.006 60.469 61.300 0.292 0.000 1.185 47 I CB 1.270 39.363 38.000 0.156 0.000 1.341 47 I HN 0.598 nan 8.210 nan 0.000 0.455 48 C N 6.420 126.029 119.300 0.515 0.000 2.349 48 C HA 0.329 4.788 4.460 -0.000 0.000 0.348 48 C C 1.708 176.849 174.990 0.251 0.000 1.223 48 C CA -0.205 59.061 59.018 0.412 0.000 1.746 48 C CB -0.787 27.150 27.740 0.329 0.000 2.360 48 C HN 0.956 nan 8.230 nan 0.000 0.533 49 T N 1.068 115.744 114.554 0.204 0.000 3.219 49 T HA 0.021 4.371 4.350 -0.000 0.000 0.249 49 T C 1.005 175.770 174.700 0.108 0.000 1.099 49 T CA 0.820 63.001 62.100 0.136 0.000 0.988 49 T CB -0.547 68.387 68.868 0.111 0.000 0.999 49 T HN 0.896 nan 8.240 nan 0.000 0.550 50 T N -3.304 111.323 114.554 0.122 0.000 3.040 50 T HA 0.653 5.002 4.350 -0.000 0.000 0.266 50 T C 1.276 176.022 174.700 0.076 0.000 1.005 50 T CA 0.128 62.285 62.100 0.097 0.000 0.906 50 T CB 0.509 69.448 68.868 0.118 0.000 1.082 50 T HN 0.743 nan 8.240 nan 0.000 0.531 51 G N 1.334 110.181 108.800 0.079 0.000 2.433 51 G HA2 0.314 4.273 3.960 -0.000 0.000 0.211 51 G HA3 0.314 4.273 3.960 -0.000 0.000 0.211 51 G C -0.316 174.615 174.900 0.051 0.000 1.214 51 G CA -0.153 44.980 45.100 0.055 0.000 1.271 51 G HN 0.778 nan 8.290 nan 0.000 0.503 52 K N -0.248 120.154 120.400 0.002 0.000 2.156 52 K HA 0.835 5.155 4.320 -0.000 0.000 0.271 52 K C -0.225 176.300 176.600 -0.125 0.000 0.995 52 K CA -0.333 55.932 56.287 -0.035 0.000 0.890 52 K CB 1.466 33.926 32.500 -0.066 0.000 1.073 52 K HN 1.375 nan 8.250 nan 0.000 0.454 53 L N 4.948 126.040 121.223 -0.220 0.000 2.418 53 L HA 0.248 4.588 4.340 -0.000 0.000 0.274 53 L C -1.115 175.480 176.870 -0.459 0.000 1.135 53 L CA -1.715 52.815 54.840 -0.518 0.000 0.870 53 L CB 1.406 42.933 42.059 -0.887 0.000 1.154 53 L HN 0.650 nan 8.230 nan 0.000 0.462 54 P HA -0.055 nan 4.420 nan 0.000 0.234 54 P C -0.329 176.766 177.300 -0.340 0.000 1.167 54 P CA 0.717 63.581 63.100 -0.393 0.000 0.763 54 P CB -0.081 31.390 31.700 -0.382 0.000 0.835 55 V N -5.568 114.015 119.914 -0.553 0.000 3.078 55 V HA 0.636 4.756 4.120 -0.000 0.000 0.311 55 V C -3.171 172.514 176.094 -0.681 0.000 1.138 55 V CA -3.454 58.460 62.300 -0.643 0.000 1.007 55 V CB 1.393 32.880 31.823 -0.559 0.000 1.045 55 V HN -0.357 nan 8.190 nan 0.000 0.432 56 P HA 0.181 nan 4.420 nan 0.000 0.271 56 P C -0.117 177.056 177.300 -0.211 0.000 1.216 56 P CA 0.228 63.098 63.100 -0.384 0.000 0.776 56 P CB 0.381 31.891 31.700 -0.316 0.000 0.881 57 W N 4.038 125.344 121.300 0.010 0.000 2.325 57 W HA -0.130 4.530 4.660 -0.000 0.000 0.299 57 W C -0.725 175.825 176.519 0.052 0.000 1.215 57 W CA 1.274 58.655 57.345 0.059 0.000 1.244 57 W CB -2.223 27.367 29.460 0.217 0.000 1.140 57 W HN 0.564 nan 8.180 nan 0.000 0.523 58 P HA -0.160 nan 4.420 nan 0.000 0.220 58 P C 1.582 179.034 177.300 0.252 0.000 1.148 58 P CA 2.484 65.749 63.100 0.276 0.000 0.803 58 P CB -0.411 31.406 31.700 0.195 0.000 0.782 59 T N -3.636 110.965 114.554 0.077 0.000 3.055 59 T HA 0.010 4.360 4.350 -0.000 0.000 0.265 59 T C 1.421 176.353 174.700 0.386 0.000 1.111 59 T CA 0.747 62.939 62.100 0.153 0.000 1.118 59 T CB -0.944 67.896 68.868 -0.047 0.000 0.909 59 T HN 0.073 nan 8.240 nan 0.000 0.501 60 L N 0.543 121.908 121.223 0.236 0.000 2.607 60 L HA 0.274 4.614 4.340 -0.000 0.000 0.228 60 L C 2.333 179.278 176.870 0.126 0.000 1.123 60 L CA -0.197 54.744 54.840 0.167 0.000 0.890 60 L CB -0.094 41.980 42.059 0.024 0.000 1.103 60 L HN 0.100 nan 8.230 nan 0.000 0.468 61 V N 0.468 120.485 119.914 0.172 0.000 2.287 61 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 61 V C 2.735 178.871 176.094 0.070 0.000 1.053 61 V CA 2.699 65.013 62.300 0.023 0.000 1.027 61 V CB -0.784 30.901 31.823 -0.229 0.000 0.646 61 V HN 0.682 nan 8.190 nan 0.000 0.447 62 T N -3.647 111.054 114.554 0.245 0.000 2.962 62 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 62 T C 1.657 176.496 174.700 0.231 0.000 1.088 62 T CA 1.709 63.968 62.100 0.265 0.000 1.127 62 T CB -0.364 68.752 68.868 0.414 0.000 0.883 62 T HN 0.458 nan 8.240 nan 0.000 0.493 63 T N 1.587 116.265 114.554 0.207 0.000 2.939 63 T HA 0.281 4.631 4.350 -0.000 0.000 0.254 63 T C 0.724 175.468 174.700 0.073 0.000 1.041 63 T CA 0.035 62.226 62.100 0.150 0.000 1.142 63 T CB -0.115 68.832 68.868 0.131 0.000 0.874 63 T HN 0.123 nan 8.240 nan 0.000 0.452 69 Q N 0.090 119.830 119.800 -0.100 0.000 2.515 69 Q HA -0.203 4.136 4.340 -0.000 0.000 0.215 69 Q C 2.067 177.736 176.000 -0.552 0.000 0.983 69 Q CA 1.879 57.377 55.803 -0.509 0.000 0.905 69 Q CB -0.176 27.903 28.738 -1.099 0.000 0.961 69 Q HN 1.056 nan 8.270 nan 0.000 0.503 70 C N -1.869 117.261 119.300 -0.284 0.000 2.472 70 C HA 0.051 4.511 4.460 -0.000 0.000 0.278 70 C C 1.551 176.140 174.990 -0.668 0.000 1.447 70 C CA -0.459 58.315 59.018 -0.406 0.000 1.773 70 C CB -1.291 26.143 27.740 -0.511 0.000 1.793 70 C HN 0.246 nan 8.230 nan 0.000 0.544 71 F N 2.526 122.388 119.950 -0.147 0.000 2.773 71 F HA 0.175 4.702 4.527 -0.000 0.000 0.304 71 F C 1.478 177.256 175.800 -0.038 0.000 1.129 71 F CA -0.033 57.926 58.000 -0.068 0.000 1.378 71 F CB -0.511 38.487 39.000 -0.002 0.000 1.095 71 F HN 0.069 nan 8.300 nan 0.000 0.565 72 S N 0.871 116.593 115.700 0.036 0.000 2.572 72 S HA 0.113 4.583 4.470 -0.000 0.000 0.279 72 S C 0.386 175.045 174.600 0.098 0.000 1.341 72 S CA -0.670 57.559 58.200 0.048 0.000 1.043 72 S CB 0.799 64.013 63.200 0.025 0.000 0.887 72 S HN 0.314 nan 8.310 nan 0.000 0.516 73 R N 1.448 121.971 120.500 0.039 0.000 2.221 73 R HA 0.253 4.593 4.340 -0.000 0.000 0.327 73 R C -1.724 174.552 176.300 -0.040 0.000 1.033 73 R CA -0.310 55.819 56.100 0.048 0.000 0.887 73 R CB 0.271 30.600 30.300 0.049 0.000 1.057 73 R HN 0.646 nan 8.270 nan 0.000 0.455 74 Y N 5.987 126.263 120.300 -0.039 0.000 2.342 74 Y HA 0.324 4.874 4.550 -0.000 0.000 0.338 74 Y C -1.794 174.043 175.900 -0.104 0.000 0.965 74 Y CA -2.288 55.772 58.100 -0.068 0.000 1.159 74 Y CB 1.611 40.043 38.460 -0.046 0.000 1.157 74 Y HN 0.619 nan 8.280 nan 0.000 0.486 75 P HA 0.071 nan 4.420 nan 0.000 0.268 75 P C 0.879 178.100 177.300 -0.131 0.000 1.208 75 P CA 0.901 63.922 63.100 -0.132 0.000 0.777 75 P CB 0.632 32.160 31.700 -0.286 0.000 0.875 76 D N 1.190 121.577 120.400 -0.022 0.000 2.170 76 D HA -0.272 4.368 4.640 -0.000 0.000 0.193 76 D C 1.394 177.719 176.300 0.041 0.000 1.004 76 D CA 2.031 56.047 54.000 0.026 0.000 0.860 76 D CB -1.420 39.420 40.800 0.066 0.000 0.931 76 D HN 0.786 nan 8.370 nan 0.000 0.448 77 H N -1.483 117.624 119.070 0.062 0.000 2.563 77 H HA 0.218 4.773 4.556 -0.000 0.000 0.272 77 H C 1.370 176.766 175.328 0.114 0.000 1.005 77 H CA 0.826 56.914 56.048 0.067 0.000 1.171 77 H CB -0.238 29.552 29.762 0.046 0.000 1.351 77 H HN 0.471 nan 8.280 nan 0.000 0.602 78 M N 0.481 120.018 119.600 -0.105 0.000 2.412 78 M HA 0.172 4.651 4.480 -0.000 0.000 0.315 78 M C 1.228 177.644 176.300 0.193 0.000 1.092 78 M CA -0.149 55.230 55.300 0.132 0.000 0.974 78 M CB 0.680 33.261 32.600 -0.031 0.000 1.437 78 M HN 0.010 nan 8.290 nan 0.000 0.524 79 K N 1.558 121.995 120.400 0.061 0.000 2.211 79 K HA -0.132 4.187 4.320 -0.000 0.000 0.204 79 K C 1.759 178.280 176.600 -0.132 0.000 1.047 79 K CA 1.183 57.447 56.287 -0.038 0.000 0.935 79 K CB -0.106 32.378 32.500 -0.027 0.000 0.728 79 K HN 0.515 nan 8.250 nan 0.000 0.452 80 R N -0.221 120.184 120.500 -0.158 0.000 2.313 80 R HA 0.035 4.375 4.340 -0.000 0.000 0.199 80 R C 0.802 176.838 176.300 -0.441 0.000 0.958 80 R CA 0.649 56.574 56.100 -0.291 0.000 1.047 80 R CB -0.107 30.006 30.300 -0.311 0.000 0.955 80 R HN 0.280 nan 8.270 nan 0.000 0.481 81 H N -0.137 118.831 119.070 -0.170 0.000 2.652 81 H HA 0.111 4.667 4.556 -0.000 0.000 0.274 81 H C -0.297 174.830 175.328 -0.334 0.000 1.021 81 H CA -0.251 55.678 56.048 -0.198 0.000 1.187 81 H CB 0.565 30.172 29.762 -0.259 0.000 1.505 81 H HN 0.147 nan 8.280 nan 0.000 0.530 82 D N 1.104 121.205 120.400 -0.498 0.000 2.558 82 D HA -0.039 4.601 4.640 -0.000 0.000 0.221 82 D C 1.030 177.110 176.300 -0.366 0.000 1.143 82 D CA -0.389 53.139 54.000 -0.787 0.000 1.010 82 D CB -0.489 39.796 40.800 -0.858 0.000 1.068 82 D HN 0.109 nan 8.370 nan 0.000 0.511 83 F N 2.781 122.497 119.950 -0.391 0.000 2.075 83 F HA -0.189 4.337 4.527 -0.000 0.000 0.297 83 F C 1.370 176.978 175.800 -0.321 0.000 1.113 83 F CA 1.391 59.170 58.000 -0.368 0.000 1.218 83 F CB -0.234 38.474 39.000 -0.487 0.000 0.984 83 F HN 0.152 nan 8.300 nan 0.000 0.472 84 F N 1.342 121.270 119.950 -0.037 0.000 2.032 84 F HA -0.294 4.233 4.527 -0.000 0.000 0.297 84 F C 2.467 178.186 175.800 -0.135 0.000 1.125 84 F CA 2.298 60.277 58.000 -0.034 0.000 1.202 84 F CB -1.269 37.763 39.000 0.053 0.000 0.958 84 F HN -0.085 nan 8.300 nan 0.000 0.491 85 K N 0.017 120.362 120.400 -0.093 0.000 2.148 85 K HA -0.106 4.213 4.320 -0.000 0.000 0.204 85 K C 2.202 178.729 176.600 -0.121 0.000 1.050 85 K CA 1.392 57.568 56.287 -0.186 0.000 0.942 85 K CB -0.431 31.882 32.500 -0.312 0.000 0.724 85 K HN 0.356 nan 8.250 nan 0.000 0.446 86 S N 0.772 116.328 115.700 -0.239 0.000 2.469 86 S HA -0.082 4.388 4.470 -0.000 0.000 0.238 86 S C 2.019 176.473 174.600 -0.244 0.000 0.998 86 S CA 0.928 58.989 58.200 -0.231 0.000 0.957 86 S CB -0.107 62.934 63.200 -0.266 0.000 0.764 86 S HN 0.273 nan 8.310 nan 0.000 0.514 87 A N 0.960 123.585 122.820 -0.324 0.000 2.169 87 A HA 0.404 4.724 4.320 -0.000 0.000 0.212 87 A C 1.048 178.627 177.584 -0.008 0.000 1.153 87 A CA 0.133 52.051 52.037 -0.198 0.000 0.756 87 A CB -0.307 18.576 19.000 -0.195 0.000 0.813 87 A HN 0.482 nan 8.150 nan 0.000 0.471 88 M N 0.126 119.763 119.600 0.060 0.000 2.247 88 M HA 0.206 4.686 4.480 -0.000 0.000 0.326 88 M C -1.506 174.847 176.300 0.089 0.000 1.134 88 M CA -2.238 53.169 55.300 0.177 0.000 1.136 88 M CB -0.225 32.633 32.600 0.429 0.000 1.454 88 M HN 0.013 nan 8.290 nan 0.000 0.467 89 P HA 0.061 nan 4.420 nan 0.000 0.249 89 P C 0.527 177.920 177.300 0.155 0.000 1.229 89 P CA 0.721 63.904 63.100 0.138 0.000 0.788 89 P CB 0.295 31.910 31.700 -0.141 0.000 1.072 90 E N 0.415 120.663 120.200 0.080 0.000 2.072 90 E HA 0.135 4.485 4.350 -0.000 0.000 0.191 90 E C 1.064 177.699 176.600 0.058 0.000 0.985 90 E CA 1.007 57.444 56.400 0.062 0.000 0.801 90 E CB -0.281 29.443 29.700 0.041 0.000 0.750 90 E HN 0.316 nan 8.360 nan 0.000 0.452 91 G N -0.513 108.317 108.800 0.049 0.000 2.525 91 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.685 91 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.685 91 G C -1.360 173.605 174.900 0.108 0.000 1.290 91 G CA -0.509 44.574 45.100 -0.027 0.000 0.915 91 G HN 0.208 nan 8.290 nan 0.000 0.548 92 Y N -2.910 117.456 120.300 0.111 0.000 2.588 92 Y HA 0.781 5.331 4.550 -0.000 0.000 0.343 92 Y C -0.215 175.778 175.900 0.156 0.000 1.065 92 Y CA -1.705 56.492 58.100 0.161 0.000 1.038 92 Y CB 1.119 39.736 38.460 0.262 0.000 1.297 92 Y HN 0.738 nan 8.280 nan 0.000 0.467 93 V N 2.741 122.910 119.914 0.424 0.000 2.472 93 V HA 0.417 4.536 4.120 -0.000 0.000 0.290 93 V C -0.493 175.801 176.094 0.334 0.000 1.037 93 V CA -0.603 61.876 62.300 0.297 0.000 0.908 93 V CB 1.333 33.265 31.823 0.182 0.000 0.985 93 V HN 0.856 nan 8.190 nan 0.000 0.454 94 Q N 3.429 123.414 119.800 0.309 0.000 2.331 94 Q HA 0.555 4.895 4.340 -0.000 0.000 0.267 94 Q C -0.997 175.114 176.000 0.185 0.000 1.006 94 Q CA -0.524 55.439 55.803 0.266 0.000 0.818 94 Q CB 1.852 30.799 28.738 0.348 0.000 1.276 94 Q HN 0.837 nan 8.270 nan 0.000 0.450 95 E N 2.805 123.095 120.200 0.151 0.000 2.299 95 E HA 0.654 5.004 4.350 -0.000 0.000 0.265 95 E C -1.047 175.631 176.600 0.129 0.000 0.911 95 E CA -0.944 55.528 56.400 0.121 0.000 0.789 95 E CB 2.212 31.969 29.700 0.095 0.000 1.246 95 E HN 0.439 nan 8.360 nan 0.000 0.427 96 R N 0.283 120.849 120.500 0.110 0.000 2.692 96 R HA 0.475 4.815 4.340 -0.000 0.000 0.269 96 R C -1.416 174.912 176.300 0.046 0.000 1.030 96 R CA -0.827 55.340 56.100 0.112 0.000 0.882 96 R CB 2.402 32.785 30.300 0.139 0.000 1.250 96 R HN 0.446 nan 8.270 nan 0.000 0.465 97 T N 2.316 116.879 114.554 0.015 0.000 2.906 97 T HA 0.485 4.835 4.350 -0.000 0.000 0.302 97 T C -0.247 174.276 174.700 -0.294 0.000 1.002 97 T CA -0.481 61.515 62.100 -0.172 0.000 0.988 97 T CB 0.737 69.489 68.868 -0.195 0.000 0.972 97 T HN 0.297 nan 8.240 nan 0.000 0.447 98 I N 3.823 124.132 120.570 -0.435 0.000 2.330 98 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 98 I C -0.863 174.796 176.117 -0.763 0.000 1.001 98 I CA -0.754 60.162 61.300 -0.640 0.000 1.193 98 I CB 0.911 38.514 38.000 -0.662 0.000 1.345 98 I HN 0.515 nan 8.210 nan 0.000 0.461 99 F N 6.042 125.729 119.950 -0.437 0.000 2.361 99 F HA 0.420 4.947 4.527 -0.000 0.000 0.364 99 F C -0.048 175.488 175.800 -0.441 0.000 1.120 99 F CA -0.519 57.290 58.000 -0.319 0.000 1.102 99 F CB 0.601 39.523 39.000 -0.131 0.000 1.183 99 F HN 0.218 nan 8.300 nan 0.000 0.476 100 F N 2.686 122.619 119.950 -0.028 0.000 2.427 100 F HA 0.246 4.773 4.527 -0.000 0.000 0.352 100 F C 0.772 176.577 175.800 0.009 0.000 1.100 100 F CA -0.825 57.164 58.000 -0.017 0.000 1.191 100 F CB 0.770 39.768 39.000 -0.004 0.000 1.128 100 F HN 0.342 nan 8.300 nan 0.000 0.533 101 K N 3.503 124.000 120.400 0.161 0.000 2.484 101 K HA -0.077 4.243 4.320 -0.000 0.000 0.280 101 K C 0.082 176.733 176.600 0.084 0.000 1.013 101 K CA 0.228 56.568 56.287 0.088 0.000 1.029 101 K CB 0.150 32.686 32.500 0.060 0.000 0.902 101 K HN 0.703 nan 8.250 nan 0.000 0.481 102 D N 2.039 122.465 120.400 0.044 0.000 2.811 102 D HA -0.233 4.407 4.640 -0.000 0.000 0.231 102 D C -0.376 175.943 176.300 0.033 0.000 1.157 102 D CA 1.315 55.332 54.000 0.028 0.000 0.716 102 D CB -0.410 40.405 40.800 0.025 0.000 1.077 102 D HN 0.659 nan 8.370 nan 0.000 0.428 103 D N -2.077 118.343 120.400 0.034 0.000 3.158 103 D HA 0.536 5.176 4.640 -0.000 0.000 0.314 103 D C 0.815 177.011 176.300 -0.173 0.000 1.308 103 D CA 0.213 54.213 54.000 0.001 0.000 1.001 103 D CB 0.583 41.446 40.800 0.106 0.000 1.389 103 D HN 0.016 nan 8.370 nan 0.000 0.595 104 G N -0.778 107.664 108.800 -0.597 0.000 2.516 104 G HA2 0.465 4.425 3.960 -0.000 0.000 0.276 104 G HA3 0.465 4.425 3.960 -0.000 0.000 0.276 104 G C -0.610 173.719 174.900 -0.950 0.000 1.390 104 G CA -0.207 44.045 45.100 -1.413 0.000 1.050 104 G HN 0.665 nan 8.290 nan 0.000 0.519 105 N N -2.874 115.302 118.700 -0.873 0.000 2.371 105 N HA 0.368 5.107 4.740 -0.000 0.000 0.280 105 N C -1.781 173.813 175.510 0.141 0.000 1.084 105 N CA -0.796 52.104 53.050 -0.249 0.000 0.892 105 N CB 1.405 39.663 38.487 -0.382 0.000 1.653 105 N HN 0.308 nan 8.380 nan 0.000 0.480 106 Y N 0.684 121.085 120.300 0.168 0.000 2.320 106 Y HA 0.491 5.041 4.550 -0.000 0.000 0.324 106 Y C 0.296 176.172 175.900 -0.040 0.000 1.190 106 Y CA -0.784 57.417 58.100 0.168 0.000 1.215 106 Y CB 1.310 39.900 38.460 0.218 0.000 1.221 106 Y HN 0.394 nan 8.280 nan 0.000 0.486 107 K N 2.025 122.520 120.400 0.159 0.000 2.463 107 K HA 0.507 4.827 4.320 -0.000 0.000 0.255 107 K C -0.813 175.819 176.600 0.052 0.000 0.942 107 K CA -0.557 55.758 56.287 0.046 0.000 0.814 107 K CB 1.992 34.503 32.500 0.019 0.000 1.122 107 K HN 0.817 nan 8.250 nan 0.000 0.425 108 T N -0.028 114.557 114.554 0.052 0.000 2.903 108 T HA 0.561 4.910 4.350 -0.000 0.000 0.299 108 T C -0.782 173.954 174.700 0.059 0.000 1.093 108 T CA -1.007 61.120 62.100 0.046 0.000 1.002 108 T CB 2.355 71.259 68.868 0.060 0.000 1.127 108 T HN 0.567 nan 8.240 nan 0.000 0.488 109 R N 0.903 121.434 120.500 0.052 0.000 2.564 109 R HA 0.729 5.069 4.340 -0.000 0.000 0.284 109 R C -1.645 174.697 176.300 0.070 0.000 1.031 109 R CA -0.596 55.545 56.100 0.068 0.000 0.904 109 R CB 1.799 32.130 30.300 0.052 0.000 1.199 109 R HN 1.083 nan 8.270 nan 0.000 0.443 110 A N 3.039 125.920 122.820 0.101 0.000 2.527 110 A HA 0.576 4.896 4.320 -0.000 0.000 0.293 110 A C -1.409 176.242 177.584 0.112 0.000 1.117 110 A CA -0.702 51.392 52.037 0.096 0.000 0.723 110 A CB 2.032 21.101 19.000 0.114 0.000 1.313 110 A HN 0.743 nan 8.150 nan 0.000 0.411 111 E N 0.376 120.621 120.200 0.076 0.000 2.235 111 E HA 0.418 4.768 4.350 -0.000 0.000 0.252 111 E C -1.559 175.040 176.600 -0.003 0.000 0.886 111 E CA -0.425 56.009 56.400 0.057 0.000 0.767 111 E CB 2.041 31.765 29.700 0.041 0.000 1.205 111 E HN 0.539 nan 8.360 nan 0.000 0.421 112 V N 4.489 124.350 119.914 -0.088 0.000 2.370 112 V HA 0.660 4.780 4.120 -0.000 0.000 0.283 112 V C -0.833 175.070 176.094 -0.319 0.000 1.023 112 V CA 0.026 62.201 62.300 -0.208 0.000 0.857 112 V CB 0.699 32.379 31.823 -0.239 0.000 0.985 112 V HN 0.711 nan 8.190 nan 0.000 0.443 113 K N 4.611 124.894 120.400 -0.194 0.000 2.617 113 K HA 0.503 4.823 4.320 -0.000 0.000 0.293 113 K C -1.675 174.872 176.600 -0.088 0.000 1.034 113 K CA -0.919 55.297 56.287 -0.118 0.000 0.884 113 K CB 1.201 33.685 32.500 -0.026 0.000 1.541 113 K HN 0.366 nan 8.250 nan 0.000 0.409 114 F N 1.717 121.643 119.950 -0.039 0.000 2.420 114 F HA 0.259 4.786 4.527 -0.000 0.000 0.352 114 F C -0.168 175.617 175.800 -0.025 0.000 1.108 114 F CA 0.260 58.239 58.000 -0.034 0.000 1.162 114 F CB 1.265 40.231 39.000 -0.056 0.000 1.118 114 F HN 0.376 nan 8.300 nan 0.000 0.510 115 E N 2.947 123.256 120.200 0.181 0.000 2.186 115 E HA 0.481 4.831 4.350 -0.000 0.000 0.255 115 E C 0.531 177.203 176.600 0.120 0.000 0.881 115 E CA -0.321 56.144 56.400 0.110 0.000 0.752 115 E CB 1.443 31.177 29.700 0.057 0.000 1.176 115 E HN 0.837 nan 8.360 nan 0.000 0.421 116 G N 4.400 113.258 108.800 0.096 0.000 2.531 116 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.274 116 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.274 116 G C 0.508 175.474 174.900 0.110 0.000 1.159 116 G CA 0.482 45.623 45.100 0.068 0.000 0.969 116 G HN 0.694 nan 8.290 nan 0.000 0.554 117 D N 0.058 120.520 120.400 0.104 0.000 2.354 117 D HA 0.196 4.836 4.640 -0.000 0.000 0.209 117 D C 1.173 177.618 176.300 0.241 0.000 1.015 117 D CA 1.299 55.378 54.000 0.132 0.000 0.867 117 D CB -0.385 40.449 40.800 0.057 0.000 0.933 117 D HN 0.531 nan 8.370 nan 0.000 0.520 118 T N 1.929 116.587 114.554 0.174 0.000 2.845 118 T HA 0.268 4.618 4.350 -0.000 0.000 0.288 118 T C -0.110 174.565 174.700 -0.042 0.000 0.980 118 T CA -0.782 61.364 62.100 0.076 0.000 1.071 118 T CB 1.786 70.674 68.868 0.035 0.000 0.941 118 T HN 0.030 nan 8.240 nan 0.000 0.487 119 L N 5.030 126.118 121.223 -0.225 0.000 2.265 119 L HA 0.512 4.851 4.340 -0.000 0.000 0.288 119 L C -0.942 175.836 176.870 -0.153 0.000 1.058 119 L CA -0.322 54.249 54.840 -0.447 0.000 0.809 119 L CB 0.603 42.444 42.059 -0.364 0.000 1.179 119 L HN 0.407 nan 8.230 nan 0.000 0.429 120 V N 5.355 125.191 119.914 -0.130 0.000 2.448 120 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 120 V C -0.086 175.988 176.094 -0.033 0.000 1.025 120 V CA -0.858 61.415 62.300 -0.045 0.000 0.859 120 V CB 1.798 33.610 31.823 -0.019 0.000 0.988 120 V HN 0.791 nan 8.190 nan 0.000 0.431 121 N N 4.800 123.507 118.700 0.013 0.000 2.564 121 N HA 0.376 5.116 4.740 -0.000 0.000 0.248 121 N C -0.568 174.971 175.510 0.047 0.000 0.986 121 N CA -0.570 52.499 53.050 0.033 0.000 0.921 121 N CB 0.838 39.368 38.487 0.073 0.000 1.136 121 N HN 0.631 nan 8.380 nan 0.000 0.509 122 R N 3.430 123.951 120.500 0.034 0.000 2.295 122 R HA 0.552 4.891 4.340 -0.000 0.000 0.324 122 R C -0.422 175.897 176.300 0.031 0.000 0.968 122 R CA -0.660 55.459 56.100 0.032 0.000 0.837 122 R CB 1.039 31.352 30.300 0.022 0.000 1.133 122 R HN 0.428 nan 8.270 nan 0.000 0.450 123 I N 0.833 121.415 120.570 0.020 0.000 2.957 123 I HA 0.473 4.643 4.170 -0.000 0.000 0.310 123 I C 0.170 176.270 176.117 -0.029 0.000 1.063 123 I CA -0.736 60.569 61.300 0.009 0.000 1.033 123 I CB 2.119 40.125 38.000 0.010 0.000 1.230 123 I HN 0.653 nan 8.210 nan 0.000 0.447 124 E N 3.952 124.131 120.200 -0.034 0.000 2.224 124 E HA 0.762 5.111 4.350 -0.000 0.000 0.265 124 E C -1.669 174.886 176.600 -0.075 0.000 0.878 124 E CA -0.661 55.699 56.400 -0.066 0.000 0.759 124 E CB 1.994 31.671 29.700 -0.039 0.000 1.164 124 E HN 0.692 nan 8.360 nan 0.000 0.414 125 L N 1.558 122.700 121.223 -0.135 0.000 2.365 125 L HA 0.884 5.224 4.340 -0.000 0.000 0.273 125 L C -0.895 175.906 176.870 -0.116 0.000 1.000 125 L CA -0.924 53.831 54.840 -0.141 0.000 0.819 125 L CB 2.080 43.997 42.059 -0.237 0.000 1.284 125 L HN 0.486 nan 8.230 nan 0.000 0.418 126 K N 3.199 123.580 120.400 -0.033 0.000 2.541 126 K HA 0.773 5.093 4.320 -0.000 0.000 0.250 126 K C -1.077 175.620 176.600 0.162 0.000 0.950 126 K CA -0.246 56.062 56.287 0.035 0.000 0.805 126 K CB 1.993 34.511 32.500 0.029 0.000 1.166 126 K HN 0.689 nan 8.250 nan 0.000 0.430 127 G N 3.102 112.068 108.800 0.276 0.000 2.524 127 G HA2 0.774 4.734 3.960 -0.000 0.000 0.310 127 G HA3 0.774 4.734 3.960 -0.000 0.000 0.310 127 G C -1.270 173.916 174.900 0.477 0.000 1.279 127 G CA -0.743 44.725 45.100 0.613 0.000 0.974 127 G HN 0.612 nan 8.290 nan 0.000 0.484 128 I N -2.746 118.031 120.570 0.346 0.000 3.263 128 I HA 0.712 4.882 4.170 -0.000 0.000 0.314 128 I C -0.293 175.762 176.117 -0.103 0.000 1.269 128 I CA -1.267 60.131 61.300 0.163 0.000 0.942 128 I CB 1.919 39.961 38.000 0.071 0.000 1.305 128 I HN 0.463 nan 8.210 nan 0.000 0.474 129 D N 0.030 120.401 120.400 -0.049 0.000 3.076 129 D HA -0.224 4.416 4.640 -0.000 0.000 0.218 129 D C -0.619 175.579 176.300 -0.171 0.000 1.156 129 D CA 1.228 55.159 54.000 -0.116 0.000 0.921 129 D CB -1.407 39.300 40.800 -0.154 0.000 1.113 129 D HN 0.413 nan 8.370 nan 0.000 0.418 130 F N 1.383 121.350 119.950 0.029 0.000 2.445 130 F HA 0.209 4.736 4.527 -0.000 0.000 0.359 130 F C 1.579 177.383 175.800 0.007 0.000 1.101 130 F CA -0.138 57.866 58.000 0.007 0.000 1.177 130 F CB 0.646 39.646 39.000 0.000 0.000 1.110 130 F HN -0.389 nan 8.300 nan 0.000 0.522 131 K N 3.717 124.216 120.400 0.166 0.000 2.355 131 K HA 0.015 4.335 4.320 -0.000 0.000 0.270 131 K C 1.087 177.752 176.600 0.108 0.000 1.003 131 K CA -0.232 56.117 56.287 0.103 0.000 0.957 131 K CB 0.704 33.243 32.500 0.066 0.000 0.939 131 K HN 0.605 nan 8.250 nan 0.000 0.482 132 E N 2.116 122.366 120.200 0.083 0.000 2.371 132 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 132 E C 0.479 177.110 176.600 0.051 0.000 1.012 132 E CA 0.886 57.330 56.400 0.074 0.000 0.860 132 E CB 0.028 29.771 29.700 0.072 0.000 0.811 132 E HN 0.696 nan 8.360 nan 0.000 0.502 133 D N 1.303 121.730 120.400 0.045 0.000 2.363 133 D HA 0.074 4.714 4.640 -0.000 0.000 0.214 133 D C 0.728 177.047 176.300 0.031 0.000 1.093 133 D CA -0.164 53.856 54.000 0.033 0.000 0.837 133 D CB -0.064 40.753 40.800 0.028 0.000 0.948 133 D HN 0.037 nan 8.370 nan 0.000 0.507 134 G N 0.504 109.327 108.800 0.039 0.000 2.507 134 G HA2 0.032 3.992 3.960 -0.000 0.000 0.271 134 G HA3 0.032 3.992 3.960 -0.000 0.000 0.271 134 G C 0.908 175.810 174.900 0.004 0.000 1.189 134 G CA -0.549 44.571 45.100 0.033 0.000 0.859 134 G HN -0.033 nan 8.290 nan 0.000 0.542 135 N N 0.606 119.301 118.700 -0.009 0.000 2.272 135 N HA -0.130 4.609 4.740 -0.000 0.000 0.185 135 N C 2.021 177.461 175.510 -0.117 0.000 1.014 135 N CA 0.881 53.910 53.050 -0.036 0.000 0.870 135 N CB 0.025 38.498 38.487 -0.022 0.000 0.975 135 N HN 0.447 nan 8.380 nan 0.000 0.433 136 I N 1.138 121.607 120.570 -0.169 0.000 2.141 136 I HA -0.153 4.016 4.170 -0.000 0.000 0.236 136 I C 2.383 178.291 176.117 -0.349 0.000 1.071 136 I CA 0.755 61.846 61.300 -0.349 0.000 1.345 136 I CB -0.352 37.338 38.000 -0.516 0.000 1.066 136 I HN -0.009 nan 8.210 nan 0.000 0.406 137 L N 0.026 121.131 121.223 -0.197 0.000 2.056 137 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 137 L C 2.429 179.305 176.870 0.010 0.000 1.078 137 L CA 1.390 56.172 54.840 -0.096 0.000 0.749 137 L CB -1.154 40.913 42.059 0.014 0.000 0.901 137 L HN 0.411 nan 8.230 nan 0.000 0.433 138 G N -2.361 106.442 108.800 0.005 0.000 2.586 138 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.215 138 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.215 138 G C 0.531 175.492 174.900 0.102 0.000 1.128 138 G CA 0.076 45.202 45.100 0.044 0.000 0.774 138 G HN 0.611 nan 8.290 nan 0.000 0.543 139 H N -0.967 118.053 119.070 -0.084 0.000 2.713 139 H HA -0.123 4.433 4.556 -0.000 0.000 0.311 139 H C 0.630 175.932 175.328 -0.043 0.000 1.175 139 H CA 1.335 57.335 56.048 -0.080 0.000 1.143 139 H CB -0.927 28.784 29.762 -0.084 0.000 1.434 139 H HN 0.485 nan 8.280 nan 0.000 0.418 140 K N 0.343 120.765 120.400 0.038 0.000 2.437 140 K HA 0.216 4.535 4.320 -0.000 0.000 0.205 140 K C 0.066 176.683 176.600 0.030 0.000 1.026 140 K CA -0.170 56.139 56.287 0.037 0.000 1.153 140 K CB 0.815 33.331 32.500 0.027 0.000 0.863 140 K HN -0.019 nan 8.250 nan 0.000 0.502 141 L N 1.405 122.636 121.223 0.014 0.000 2.325 141 L HA 0.238 4.578 4.340 -0.000 0.000 0.279 141 L C 0.289 177.210 176.870 0.084 0.000 1.054 141 L CA -0.347 54.509 54.840 0.027 0.000 0.804 141 L CB 1.240 43.275 42.059 -0.040 0.000 1.200 141 L HN 0.072 nan 8.230 nan 0.000 0.436 142 E N 0.749 121.010 120.200 0.103 0.000 2.392 142 E HA -0.034 4.316 4.350 -0.000 0.000 0.259 142 E C -1.074 175.650 176.600 0.206 0.000 1.108 142 E CA -0.048 56.437 56.400 0.141 0.000 0.916 142 E CB 0.506 30.275 29.700 0.114 0.000 0.989 142 E HN 0.438 nan 8.360 nan 0.000 0.432 143 Y N 4.790 125.148 120.300 0.096 0.000 2.735 143 Y HA 0.181 4.730 4.550 -0.000 0.000 0.354 143 Y C -1.066 174.910 175.900 0.127 0.000 1.288 143 Y CA -0.256 57.913 58.100 0.115 0.000 1.836 143 Y CB -0.838 37.675 38.460 0.089 0.000 1.920 143 Y HN 0.457 nan 8.280 nan 0.000 0.438 144 N N 0.163 118.886 118.700 0.037 0.000 3.106 144 N HA 0.376 5.116 4.740 -0.000 0.000 0.253 144 N C -2.344 173.275 175.510 0.180 0.000 1.506 144 N CA -0.980 52.095 53.050 0.040 0.000 0.876 144 N CB 1.270 39.800 38.487 0.071 0.000 1.452 144 N HN 0.075 nan 8.380 nan 0.000 0.542 145 Y N -0.897 119.416 120.300 0.022 0.000 2.571 145 Y HA 0.511 5.061 4.550 -0.000 0.000 0.341 145 Y C -0.851 175.071 175.900 0.037 0.000 1.076 145 Y CA -0.703 57.451 58.100 0.089 0.000 1.029 145 Y CB 1.945 40.456 38.460 0.085 0.000 1.308 145 Y HN 0.606 nan 8.280 nan 0.000 0.461 146 N N 0.400 119.067 118.700 -0.055 0.000 2.725 146 N HA 0.425 5.165 4.740 -0.000 0.000 0.312 146 N C -1.231 174.071 175.510 -0.346 0.000 1.295 146 N CA -0.701 52.242 53.050 -0.178 0.000 0.914 146 N CB 1.547 39.880 38.487 -0.256 0.000 1.177 146 N HN 0.375 nan 8.380 nan 0.000 0.601 147 S N -0.875 114.563 115.700 -0.438 0.000 2.525 147 S HA 0.440 4.910 4.470 -0.000 0.000 0.290 147 S C -0.948 173.279 174.600 -0.621 0.000 1.152 147 S CA -0.468 57.517 58.200 -0.358 0.000 1.072 147 S CB 0.530 63.643 63.200 -0.145 0.000 1.027 147 S HN 0.425 nan 8.310 nan 0.000 0.500 148 H N 0.780 119.856 119.070 0.010 0.000 2.941 148 H HA 0.460 5.016 4.556 -0.000 0.000 0.344 148 H C -0.932 174.336 175.328 -0.100 0.000 1.235 148 H CA -0.978 55.056 56.048 -0.024 0.000 1.149 148 H CB 1.067 30.843 29.762 0.022 0.000 1.885 148 H HN 0.508 nan 8.280 nan 0.000 0.558 149 N N 0.060 118.745 118.700 -0.024 0.000 2.479 149 N HA 0.358 5.098 4.740 -0.000 0.000 0.261 149 N C -1.481 173.735 175.510 -0.491 0.000 0.979 149 N CA -0.426 52.430 53.050 -0.322 0.000 0.930 149 N CB 1.987 40.108 38.487 -0.610 0.000 1.172 149 N HN 0.097 nan 8.380 nan 0.000 0.499 150 V N 3.827 123.450 119.914 -0.484 0.000 2.368 150 V HA 0.164 4.283 4.120 -0.000 0.000 0.266 150 V C -0.769 175.091 176.094 -0.389 0.000 1.045 150 V CA -0.308 61.675 62.300 -0.530 0.000 0.899 150 V CB -0.417 30.991 31.823 -0.691 0.000 1.006 150 V HN 0.575 nan 8.190 nan 0.000 0.470 151 Y N 5.812 126.135 120.300 0.038 0.000 2.452 151 Y HA 0.478 5.028 4.550 -0.000 0.000 0.348 151 Y C 0.530 176.445 175.900 0.026 0.000 0.985 151 Y CA -0.423 57.710 58.100 0.054 0.000 1.214 151 Y CB 0.568 39.067 38.460 0.066 0.000 1.136 151 Y HN 0.430 nan 8.280 nan 0.000 0.523 152 I N 4.723 125.327 120.570 0.057 0.000 2.437 152 I HA 0.502 4.672 4.170 -0.000 0.000 0.298 152 I C -0.268 175.888 176.117 0.065 0.000 0.984 152 I CA -0.692 60.603 61.300 -0.007 0.000 1.214 152 I CB 1.687 39.565 38.000 -0.203 0.000 1.365 152 I HN 0.531 nan 8.210 nan 0.000 0.469 153 M N 3.748 123.377 119.600 0.048 0.000 2.421 153 M HA 0.545 5.025 4.480 -0.000 0.000 0.287 153 M C -1.112 175.183 176.300 -0.008 0.000 1.183 153 M CA -0.434 54.900 55.300 0.057 0.000 0.916 153 M CB 2.536 35.171 32.600 0.059 0.000 1.701 153 M HN 0.685 nan 8.290 nan 0.000 0.470 154 A N 1.817 124.639 122.820 0.003 0.000 2.363 154 A HA 0.424 4.743 4.320 -0.000 0.000 0.270 154 A C -0.870 176.686 177.584 -0.045 0.000 1.121 154 A CA -0.170 51.837 52.037 -0.050 0.000 0.800 154 A CB 0.246 19.240 19.000 -0.011 0.000 1.052 154 A HN 0.715 nan 8.150 nan 0.000 0.493 155 D N 2.378 122.729 120.400 -0.082 0.000 2.427 155 D HA 0.224 4.864 4.640 -0.000 0.000 0.226 155 D C 0.752 177.029 176.300 -0.039 0.000 1.076 155 D CA -0.489 53.481 54.000 -0.050 0.000 0.849 155 D CB 0.823 41.588 40.800 -0.059 0.000 1.052 155 D HN 0.331 nan 8.370 nan 0.000 0.515 156 K N 2.866 123.257 120.400 -0.016 0.000 1.975 156 K HA -0.273 4.047 4.320 -0.000 0.000 0.225 156 K C 2.128 178.727 176.600 -0.002 0.000 1.050 156 K CA 2.235 58.519 56.287 -0.005 0.000 0.992 156 K CB -1.110 31.391 32.500 0.002 0.000 0.738 156 K HN 0.653 nan 8.250 nan 0.000 0.446 157 Q N 2.176 121.976 119.800 -0.000 0.000 2.028 157 Q HA -0.257 4.082 4.340 -0.000 0.000 0.213 157 Q C 1.970 177.973 176.000 0.005 0.000 1.017 157 Q CA 2.801 58.606 55.803 0.004 0.000 0.875 157 Q CB -0.876 27.864 28.738 0.003 0.000 0.962 157 Q HN 0.310 nan 8.270 nan 0.000 0.413 158 K N 1.012 121.411 120.400 -0.001 0.000 2.362 158 K HA -0.102 4.217 4.320 -0.000 0.000 0.200 158 K C 0.793 177.397 176.600 0.007 0.000 1.046 158 K CA 0.826 57.114 56.287 0.001 0.000 0.952 158 K CB -0.169 32.323 32.500 -0.012 0.000 0.753 158 K HN 0.988 nan 8.250 nan 0.000 0.466 159 N N -0.263 118.437 118.700 -0.001 0.000 2.740 159 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 159 N C -0.097 175.422 175.510 0.014 0.000 1.062 159 N CA 1.241 54.304 53.050 0.021 0.000 0.704 159 N CB -1.589 36.928 38.487 0.051 0.000 0.968 159 N HN 0.283 nan 8.380 nan 0.000 0.547 160 G N -0.605 108.119 108.800 -0.127 0.000 3.195 160 G HA2 0.796 4.756 3.960 -0.000 0.000 0.217 160 G HA3 0.796 4.756 3.960 -0.000 0.000 0.217 160 G C -0.338 174.227 174.900 -0.559 0.000 1.166 160 G CA -0.365 44.490 45.100 -0.408 0.000 0.812 160 G HN 0.868 nan 8.290 nan 0.000 0.617 161 I N -3.818 116.374 120.570 -0.630 0.000 2.802 161 I HA 0.881 5.051 4.170 -0.000 0.000 0.298 161 I C -0.528 175.448 176.117 -0.236 0.000 1.176 161 I CA -1.352 59.681 61.300 -0.444 0.000 1.025 161 I CB 1.979 39.599 38.000 -0.634 0.000 1.243 161 I HN 0.720 nan 8.210 nan 0.000 0.424 162 K N 4.372 124.710 120.400 -0.104 0.000 2.307 162 K HA 0.796 5.116 4.320 -0.000 0.000 0.263 162 K C -1.157 175.470 176.600 0.046 0.000 0.973 162 K CA -0.558 55.725 56.287 -0.007 0.000 0.846 162 K CB 1.545 34.060 32.500 0.025 0.000 1.100 162 K HN 0.551 nan 8.250 nan 0.000 0.438 163 V N 1.662 121.637 119.914 0.103 0.000 2.769 163 V HA 0.739 4.859 4.120 -0.000 0.000 0.312 163 V C -0.348 175.891 176.094 0.241 0.000 1.058 163 V CA -0.968 61.439 62.300 0.179 0.000 0.952 163 V CB 1.714 33.671 31.823 0.222 0.000 1.019 163 V HN 1.103 nan 8.190 nan 0.000 0.445 164 N N 2.158 121.044 118.700 0.310 0.000 2.431 164 N HA 0.722 5.462 4.740 -0.000 0.000 0.275 164 N C -1.259 174.485 175.510 0.390 0.000 1.091 164 N CA -0.581 52.600 53.050 0.218 0.000 0.922 164 N CB 2.202 40.735 38.487 0.078 0.000 1.666 164 N HN 0.652 nan 8.380 nan 0.000 0.484 165 F N -0.844 119.098 119.950 -0.015 0.000 2.770 165 F HA 0.569 5.096 4.527 -0.000 0.000 0.313 165 F C -1.515 174.252 175.800 -0.055 0.000 1.154 165 F CA -1.003 57.000 58.000 0.005 0.000 0.923 165 F CB 1.089 40.064 39.000 -0.042 0.000 1.301 165 F HN 0.397 nan 8.300 nan 0.000 0.449 166 K N 0.863 121.262 120.400 -0.001 0.000 2.221 166 K HA 0.694 5.014 4.320 -0.000 0.000 0.258 166 K C -1.200 175.315 176.600 -0.143 0.000 0.944 166 K CA -0.695 55.531 56.287 -0.102 0.000 0.823 166 K CB 2.199 34.669 32.500 -0.050 0.000 1.113 166 K HN 0.861 nan 8.250 nan 0.000 0.431 167 T N 2.585 116.995 114.554 -0.240 0.000 2.855 167 T HA 0.397 4.746 4.350 -0.000 0.000 0.281 167 T C -0.772 173.652 174.700 -0.460 0.000 1.007 167 T CA -0.660 61.112 62.100 -0.546 0.000 1.009 167 T CB 0.762 69.388 68.868 -0.402 0.000 0.983 167 T HN 0.428 nan 8.240 nan 0.000 0.455 168 R N 2.892 123.170 120.500 -0.370 0.000 2.265 168 R HA 0.347 4.687 4.340 -0.000 0.000 0.328 168 R C -0.699 175.397 176.300 -0.340 0.000 0.969 168 R CA -0.775 55.194 56.100 -0.220 0.000 0.832 168 R CB 0.694 30.989 30.300 -0.009 0.000 1.139 168 R HN 0.594 nan 8.270 nan 0.000 0.457 169 H N 2.325 121.393 119.070 -0.003 0.000 2.595 169 H HA 0.159 4.715 4.556 -0.000 0.000 0.313 169 H C -0.392 174.941 175.328 0.009 0.000 1.023 169 H CA -0.756 55.281 56.048 -0.017 0.000 1.218 169 H CB 0.926 30.705 29.762 0.028 0.000 1.403 169 H HN 0.521 nan 8.280 nan 0.000 0.477 170 N N 4.012 122.782 118.700 0.117 0.000 2.440 170 N HA 0.009 4.749 4.740 -0.000 0.000 0.265 170 N C 0.162 175.725 175.510 0.089 0.000 1.239 170 N CA -0.193 52.907 53.050 0.084 0.000 0.909 170 N CB 0.895 39.420 38.487 0.063 0.000 1.066 170 N HN 0.367 nan 8.380 nan 0.000 0.474 171 I N 2.216 122.830 120.570 0.073 0.000 2.532 171 I HA -0.024 4.146 4.170 -0.000 0.000 0.292 171 I C 1.941 178.090 176.117 0.053 0.000 1.014 171 I CA -0.205 61.132 61.300 0.060 0.000 1.340 171 I CB 1.154 39.184 38.000 0.051 0.000 1.422 171 I HN 0.721 nan 8.210 nan 0.000 0.528 172 E N 3.229 123.460 120.200 0.052 0.000 2.209 172 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 172 E C 0.617 177.241 176.600 0.039 0.000 0.993 172 E CA 1.383 57.812 56.400 0.048 0.000 0.819 172 E CB -0.163 29.566 29.700 0.048 0.000 0.745 172 E HN 0.727 nan 8.360 nan 0.000 0.477 173 D N -0.031 120.390 120.400 0.035 0.000 2.324 173 D HA 0.028 4.668 4.640 -0.000 0.000 0.235 173 D C 1.342 177.659 176.300 0.028 0.000 1.095 173 D CA 0.749 54.767 54.000 0.029 0.000 0.871 173 D CB 0.347 41.162 40.800 0.026 0.000 0.906 173 D HN 0.396 nan 8.370 nan 0.000 0.522 174 G N 0.410 109.230 108.800 0.032 0.000 2.336 174 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.233 174 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.233 174 G C 0.620 175.538 174.900 0.030 0.000 1.053 174 G CA 0.530 45.648 45.100 0.030 0.000 0.625 174 G HN 0.826 nan 8.290 nan 0.000 0.511 175 S N -0.529 115.189 115.700 0.031 0.000 2.617 175 S HA 0.596 5.066 4.470 -0.000 0.000 0.255 175 S C 0.136 174.760 174.600 0.040 0.000 1.318 175 S CA 0.305 58.524 58.200 0.032 0.000 0.978 175 S CB 1.849 65.067 63.200 0.030 0.000 0.961 175 S HN 1.232 nan 8.310 nan 0.000 0.582 176 V N 1.754 121.693 119.914 0.041 0.000 2.531 176 V HA 0.416 4.535 4.120 -0.000 0.000 0.301 176 V C -0.518 175.616 176.094 0.068 0.000 1.034 176 V CA -0.642 61.689 62.300 0.052 0.000 0.865 176 V CB 1.500 33.342 31.823 0.032 0.000 0.995 176 V HN 0.931 nan 8.190 nan 0.000 0.424 177 Q N 4.607 124.474 119.800 0.112 0.000 2.314 177 Q HA 0.478 4.818 4.340 -0.000 0.000 0.257 177 Q C -1.079 175.023 176.000 0.170 0.000 0.975 177 Q CA 0.142 56.039 55.803 0.157 0.000 0.933 177 Q CB 0.938 29.795 28.738 0.198 0.000 1.195 177 Q HN 0.694 nan 8.270 nan 0.000 0.426 178 L N 2.750 124.041 121.223 0.114 0.000 2.375 178 L HA 0.746 5.086 4.340 -0.000 0.000 0.271 178 L C -0.360 176.552 176.870 0.069 0.000 1.107 178 L CA -0.908 53.959 54.840 0.046 0.000 0.806 178 L CB 1.315 43.378 42.059 0.006 0.000 1.146 178 L HN 0.803 nan 8.230 nan 0.000 0.447 179 A N 2.314 125.103 122.820 -0.053 0.000 2.411 179 A HA 0.418 4.738 4.320 -0.000 0.000 0.285 179 A C -1.152 176.260 177.584 -0.286 0.000 1.129 179 A CA -0.654 51.234 52.037 -0.247 0.000 0.736 179 A CB 0.708 19.539 19.000 -0.283 0.000 1.186 179 A HN 0.725 nan 8.150 nan 0.000 0.445 180 D N 1.926 122.150 120.400 -0.293 0.000 2.325 180 D HA 0.437 5.076 4.640 -0.000 0.000 0.251 180 D C -0.539 175.489 176.300 -0.453 0.000 1.196 180 D CA 0.743 54.567 54.000 -0.294 0.000 0.866 180 D CB 0.349 41.051 40.800 -0.163 0.000 1.101 180 D HN 0.591 nan 8.370 nan 0.000 0.476 181 H N 1.796 120.446 119.070 -0.701 0.000 2.488 181 H HA 0.304 4.860 4.556 -0.000 0.000 0.322 181 H C -0.826 174.139 175.328 -0.605 0.000 1.078 181 H CA -0.412 55.240 56.048 -0.660 0.000 1.260 181 H CB 0.423 29.542 29.762 -1.072 0.000 1.425 181 H HN 0.409 nan 8.280 nan 0.000 0.471 182 Y N 1.881 122.183 120.300 0.003 0.000 2.402 182 Y HA 0.245 4.795 4.550 -0.000 0.000 0.332 182 Y C 0.256 176.200 175.900 0.072 0.000 0.960 182 Y CA -0.521 57.614 58.100 0.057 0.000 1.228 182 Y CB 1.076 39.590 38.460 0.091 0.000 1.120 182 Y HN 0.549 nan 8.280 nan 0.000 0.491 183 Q N 3.121 123.049 119.800 0.213 0.000 2.345 183 Q HA 0.482 4.822 4.340 -0.000 0.000 0.268 183 Q C -1.439 174.650 176.000 0.147 0.000 1.054 183 Q CA -0.888 55.033 55.803 0.196 0.000 0.835 183 Q CB 2.230 31.123 28.738 0.257 0.000 1.339 183 Q HN 0.717 nan 8.270 nan 0.000 0.447 184 Q N 2.720 122.588 119.800 0.113 0.000 2.315 184 Q HA 0.424 4.764 4.340 -0.000 0.000 0.273 184 Q C -1.841 174.181 176.000 0.037 0.000 1.053 184 Q CA -0.605 55.229 55.803 0.052 0.000 0.817 184 Q CB 1.728 30.496 28.738 0.051 0.000 1.326 184 Q HN 0.709 nan 8.270 nan 0.000 0.423 185 N N 1.305 119.965 118.700 -0.067 0.000 2.296 185 N HA 0.549 5.289 4.740 -0.000 0.000 0.294 185 N C -1.625 173.817 175.510 -0.114 0.000 1.033 185 N CA -0.318 52.678 53.050 -0.089 0.000 0.839 185 N CB 2.311 40.634 38.487 -0.273 0.000 1.395 185 N HN 0.603 nan 8.380 nan 0.000 0.479 186 T N -1.369 113.245 114.554 0.101 0.000 2.933 186 T HA 0.625 4.975 4.350 -0.000 0.000 0.305 186 T C -3.092 171.801 174.700 0.321 0.000 1.092 186 T CA -2.172 60.029 62.100 0.169 0.000 1.008 186 T CB 2.110 71.038 68.868 0.101 0.000 1.102 186 T HN 0.033 nan 8.240 nan 0.000 0.469 187 P HA 0.347 nan 4.420 nan 0.000 0.270 187 P C 0.516 177.925 177.300 0.182 0.000 1.223 187 P CA -0.473 62.782 63.100 0.259 0.000 0.785 187 P CB 0.589 32.393 31.700 0.172 0.000 0.923 188 I N -0.111 120.550 120.570 0.150 0.000 3.081 188 I HA 0.106 4.276 4.170 -0.000 0.000 0.274 188 I C 1.450 177.612 176.117 0.075 0.000 1.178 188 I CA 0.487 61.851 61.300 0.106 0.000 1.460 188 I CB -0.452 37.603 38.000 0.091 0.000 1.137 188 I HN 0.400 nan 8.210 nan 0.000 0.443 189 G N 0.568 109.408 108.800 0.066 0.000 2.562 189 G HA2 0.089 4.049 3.960 -0.000 0.000 0.275 189 G HA3 0.089 4.049 3.960 -0.000 0.000 0.275 189 G C 0.118 175.044 174.900 0.043 0.000 1.196 189 G CA -0.269 44.858 45.100 0.045 0.000 0.908 189 G HN 0.147 nan 8.290 nan 0.000 0.524 190 D N 0.195 120.613 120.400 0.031 0.000 2.348 190 D HA 0.033 4.673 4.640 -0.000 0.000 0.211 190 D C 1.671 177.985 176.300 0.023 0.000 0.998 190 D CA 0.389 54.407 54.000 0.029 0.000 0.873 190 D CB 0.122 40.936 40.800 0.022 0.000 0.925 190 D HN 0.430 nan 8.370 nan 0.000 0.524 191 G N 2.658 111.467 108.800 0.016 0.000 2.699 191 G HA2 0.226 4.186 3.960 -0.000 0.000 0.246 191 G HA3 0.226 4.186 3.960 -0.000 0.000 0.246 191 G C -1.903 173.000 174.900 0.006 0.000 1.219 191 G CA -0.650 44.454 45.100 0.006 0.000 0.866 191 G HN -0.016 nan 8.290 nan 0.000 0.572 192 P HA 0.287 nan 4.420 nan 0.000 0.271 192 P C -0.857 176.434 177.300 -0.015 0.000 1.216 192 P CA -0.142 62.957 63.100 -0.002 0.000 0.776 192 P CB 1.529 33.224 31.700 -0.010 0.000 0.881 193 V N 3.817 123.731 119.914 0.000 0.000 2.876 193 V HA 0.227 4.347 4.120 -0.000 0.000 0.312 193 V C 0.284 176.384 176.094 0.010 0.000 1.085 193 V CA -1.070 61.219 62.300 -0.019 0.000 0.945 193 V CB 2.255 34.100 31.823 0.037 0.000 1.017 193 V HN 0.411 nan 8.190 nan 0.000 0.428 194 L N 5.227 126.429 121.223 -0.036 0.000 2.485 194 L HA 0.208 4.548 4.340 -0.000 0.000 0.279 194 L C -0.701 176.226 176.870 0.094 0.000 1.124 194 L CA -0.169 54.659 54.840 -0.020 0.000 0.888 194 L CB 0.255 42.252 42.059 -0.104 0.000 1.217 194 L HN 0.376 nan 8.230 nan 0.000 0.464 195 L N 7.505 128.766 121.223 0.063 0.000 2.305 195 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 195 L C -1.690 175.204 176.870 0.040 0.000 1.085 195 L CA -1.170 53.708 54.840 0.063 0.000 0.813 195 L CB 0.585 42.663 42.059 0.032 0.000 1.157 195 L HN 0.366 nan 8.230 nan 0.000 0.436 196 P HA 0.393 nan 4.420 nan 0.000 0.288 196 P C -1.231 176.213 177.300 0.241 0.000 1.297 196 P CA -0.738 62.485 63.100 0.204 0.000 0.864 196 P CB 1.534 33.409 31.700 0.291 0.000 1.237 197 D N -0.048 120.572 120.400 0.367 0.000 2.387 197 D HA 0.209 4.849 4.640 -0.000 0.000 0.251 197 D C 0.053 176.493 176.300 0.233 0.000 1.141 197 D CA -0.015 54.113 54.000 0.213 0.000 0.987 197 D CB 0.048 40.940 40.800 0.152 0.000 1.116 197 D HN 0.211 nan 8.370 nan 0.000 0.491 198 N N 1.505 120.320 118.700 0.193 0.000 2.454 198 N HA 0.121 4.861 4.740 -0.000 0.000 0.260 198 N C -0.038 175.662 175.510 0.316 0.000 1.218 198 N CA 0.436 53.628 53.050 0.237 0.000 0.904 198 N CB 0.183 38.767 38.487 0.161 0.000 1.065 198 N HN 0.433 nan 8.380 nan 0.000 0.462 199 H N -0.690 118.457 119.070 0.129 0.000 2.883 199 H HA 0.383 4.939 4.556 -0.000 0.000 0.277 199 H C -1.390 174.044 175.328 0.177 0.000 1.451 199 H CA -0.908 55.201 56.048 0.102 0.000 1.157 199 H CB 0.446 30.166 29.762 -0.070 0.000 1.851 199 H HN 0.507 nan 8.280 nan 0.000 0.566 200 Y N -0.306 119.888 120.300 -0.176 0.000 2.609 200 Y HA 0.729 5.279 4.550 -0.000 0.000 0.342 200 Y C -1.721 173.978 175.900 -0.335 0.000 1.058 200 Y CA -1.465 56.404 58.100 -0.385 0.000 1.055 200 Y CB 1.533 39.646 38.460 -0.578 0.000 1.292 200 Y HN 0.524 nan 8.280 nan 0.000 0.476 201 L N 2.441 123.525 121.223 -0.232 0.000 2.322 201 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 201 L C -0.164 176.656 176.870 -0.083 0.000 1.014 201 L CA -1.014 53.677 54.840 -0.248 0.000 0.815 201 L CB 2.071 43.994 42.059 -0.227 0.000 1.247 201 L HN 0.810 nan 8.230 nan 0.000 0.421 202 S N 1.911 117.578 115.700 -0.055 0.000 2.415 202 S HA 0.371 4.841 4.470 -0.000 0.000 0.313 202 S C -0.000 174.595 174.600 -0.008 0.000 1.067 202 S CA -0.609 57.618 58.200 0.044 0.000 1.099 202 S CB 0.154 63.411 63.200 0.095 0.000 0.991 202 S HN 0.674 nan 8.310 nan 0.000 0.491 203 T N 2.956 117.500 114.554 -0.017 0.000 2.902 203 T HA 0.632 4.982 4.350 -0.000 0.000 0.283 203 T C -0.623 174.106 174.700 0.048 0.000 1.009 203 T CA -0.746 61.358 62.100 0.008 0.000 1.051 203 T CB 1.248 70.104 68.868 -0.020 0.000 0.999 203 T HN 0.647 nan 8.240 nan 0.000 0.474 204 Q N 1.121 120.974 119.800 0.089 0.000 2.359 204 Q HA 0.661 5.001 4.340 -0.000 0.000 0.274 204 Q C -1.332 174.731 176.000 0.106 0.000 1.074 204 Q CA -0.990 54.881 55.803 0.112 0.000 0.810 204 Q CB 2.758 31.600 28.738 0.173 0.000 1.342 204 Q HN 0.786 nan 8.270 nan 0.000 0.427 205 S N 0.560 116.321 115.700 0.101 0.000 2.546 205 S HA 0.845 5.315 4.470 -0.000 0.000 0.274 205 S C -1.551 173.078 174.600 0.049 0.000 1.121 205 S CA -0.811 57.401 58.200 0.019 0.000 0.887 205 S CB 1.922 65.070 63.200 -0.086 0.000 1.094 205 S HN 0.654 nan 8.310 nan 0.000 0.474 206 A N 2.772 125.586 122.820 -0.010 0.000 2.385 206 A HA 0.701 5.021 4.320 -0.000 0.000 0.290 206 A C -0.846 176.695 177.584 -0.072 0.000 1.094 206 A CA -0.629 51.407 52.037 -0.002 0.000 0.729 206 A CB 0.498 19.519 19.000 0.035 0.000 1.194 206 A HN 0.742 nan 8.150 nan 0.000 0.442 207 L N 2.014 123.152 121.223 -0.142 0.000 2.375 207 L HA 0.734 5.074 4.340 -0.000 0.000 0.271 207 L C 0.777 177.575 176.870 -0.121 0.000 1.107 207 L CA -0.227 54.442 54.840 -0.285 0.000 0.806 207 L CB 1.438 43.023 42.059 -0.790 0.000 1.146 207 L HN 0.817 nan 8.230 nan 0.000 0.447 208 S N 1.845 117.564 115.700 0.033 0.000 2.688 208 S HA 0.645 5.115 4.470 -0.000 0.000 0.275 208 S C -1.323 173.345 174.600 0.113 0.000 1.175 208 S CA -0.884 57.412 58.200 0.161 0.000 0.818 208 S CB 2.249 65.480 63.200 0.052 0.000 1.157 208 S HN 0.521 nan 8.310 nan 0.000 0.482 209 K N 1.294 121.712 120.400 0.030 0.000 2.259 209 K HA 0.520 4.839 4.320 -0.000 0.000 0.252 209 K C -1.547 175.102 176.600 0.082 0.000 0.936 209 K CA -0.640 55.602 56.287 -0.074 0.000 0.810 209 K CB 1.482 33.917 32.500 -0.107 0.000 1.143 209 K HN 0.609 nan 8.250 nan 0.000 0.427 210 D N 3.468 124.067 120.400 0.331 0.000 2.343 210 D HA 0.085 4.725 4.640 -0.000 0.000 0.255 210 D C -1.446 174.926 176.300 0.120 0.000 1.187 210 D CA -2.033 52.086 54.000 0.198 0.000 0.875 210 D CB 1.225 42.107 40.800 0.136 0.000 1.136 210 D HN 0.233 nan 8.370 nan 0.000 0.469 211 P HA -0.145 nan 4.420 nan 0.000 0.215 211 P C 0.630 177.928 177.300 -0.004 0.000 1.153 211 P CA 1.226 64.339 63.100 0.022 0.000 0.853 211 P CB -0.124 31.583 31.700 0.011 0.000 0.788 212 N N -0.102 118.584 118.700 -0.024 0.000 2.346 212 N HA 0.079 4.819 4.740 -0.000 0.000 0.225 212 N C 0.270 175.723 175.510 -0.094 0.000 1.144 212 N CA -0.159 52.863 53.050 -0.047 0.000 0.837 212 N CB -0.437 38.026 38.487 -0.040 0.000 1.069 212 N HN 0.229 nan 8.380 nan 0.000 0.487 213 E N 0.134 120.245 120.200 -0.148 0.000 2.171 213 E HA 0.377 4.727 4.350 -0.000 0.000 0.271 213 E C 0.385 176.836 176.600 -0.249 0.000 0.916 213 E CA -0.567 55.648 56.400 -0.310 0.000 0.774 213 E CB 1.265 30.536 29.700 -0.714 0.000 1.128 213 E HN 0.097 nan 8.360 nan 0.000 0.403 214 K N 3.077 123.370 120.400 -0.178 0.000 2.335 214 K HA 0.216 4.536 4.320 -0.000 0.000 0.195 214 K C 0.167 176.735 176.600 -0.053 0.000 1.058 214 K CA 0.152 56.388 56.287 -0.085 0.000 0.988 214 K CB 0.296 32.764 32.500 -0.053 0.000 0.880 214 K HN 0.410 nan 8.250 nan 0.000 0.513 215 R N 2.030 122.480 120.500 -0.084 0.000 2.594 215 R HA 0.043 4.383 4.340 -0.000 0.000 0.272 215 R C -0.006 176.355 176.300 0.102 0.000 1.074 215 R CA -0.446 55.657 56.100 0.006 0.000 1.105 215 R CB 0.280 30.583 30.300 0.005 0.000 1.008 215 R HN -0.017 nan 8.270 nan 0.000 0.472 216 D N 2.352 122.874 120.400 0.204 0.000 2.493 216 D HA -0.052 4.588 4.640 -0.000 0.000 0.240 216 D C -0.343 176.249 176.300 0.488 0.000 1.142 216 D CA 0.966 55.178 54.000 0.353 0.000 0.872 216 D CB 0.404 41.405 40.800 0.334 0.000 1.173 216 D HN 0.576 nan 8.370 nan 0.000 0.467 217 H N 1.319 120.418 119.070 0.049 0.000 2.902 217 H HA 0.485 5.041 4.556 -0.000 0.000 0.297 217 H C -1.649 173.129 175.328 -0.917 0.000 1.406 217 H CA -1.118 54.717 56.048 -0.355 0.000 1.134 217 H CB 0.560 30.219 29.762 -0.171 0.000 1.833 217 H HN 0.440 nan 8.280 nan 0.000 0.527 218 M N 1.783 120.731 119.600 -1.087 0.000 2.324 218 M HA 0.521 5.000 4.480 -0.000 0.000 0.288 218 M C -2.029 174.082 176.300 -0.315 0.000 1.097 218 M CA -0.769 54.084 55.300 -0.744 0.000 0.928 218 M CB 2.144 34.320 32.600 -0.706 0.000 1.648 218 M HN 0.380 nan 8.290 nan 0.000 0.460 219 V N 5.163 124.959 119.914 -0.196 0.000 2.435 219 V HA 0.632 4.752 4.120 -0.000 0.000 0.290 219 V C -1.004 175.033 176.094 -0.094 0.000 1.030 219 V CA -0.703 61.520 62.300 -0.128 0.000 0.881 219 V CB 1.629 33.406 31.823 -0.077 0.000 0.983 219 V HN 0.767 nan 8.190 nan 0.000 0.445 220 L N 6.481 127.638 121.223 -0.109 0.000 2.410 220 L HA 0.788 5.128 4.340 -0.000 0.000 0.270 220 L C -1.265 175.523 176.870 -0.137 0.000 0.983 220 L CA -0.410 54.377 54.840 -0.089 0.000 0.822 220 L CB 1.747 43.819 42.059 0.021 0.000 1.285 220 L HN 0.603 nan 8.230 nan 0.000 0.409 221 L N 4.036 125.169 121.223 -0.149 0.000 2.346 221 L HA 0.744 5.084 4.340 -0.000 0.000 0.276 221 L C -1.000 175.691 176.870 -0.298 0.000 1.006 221 L CA 0.195 54.898 54.840 -0.228 0.000 0.817 221 L CB 1.686 43.646 42.059 -0.165 0.000 1.272 221 L HN 0.852 nan 8.230 nan 0.000 0.421 222 E N 3.291 123.198 120.200 -0.488 0.000 2.343 222 E HA 0.505 4.854 4.350 -0.000 0.000 0.278 222 E C -1.993 174.194 176.600 -0.688 0.000 0.910 222 E CA -0.590 55.554 56.400 -0.427 0.000 0.757 222 E CB 1.556 31.123 29.700 -0.222 0.000 1.218 222 E HN 0.503 nan 8.360 nan 0.000 0.435 223 F N 2.199 122.145 119.950 -0.007 0.000 2.518 223 F HA 0.481 5.008 4.527 -0.000 0.000 0.323 223 F C -0.617 175.177 175.800 -0.010 0.000 1.129 223 F CA -0.751 57.251 58.000 0.005 0.000 0.920 223 F CB 1.865 40.869 39.000 0.007 0.000 1.160 223 F HN 0.090 nan 8.300 nan 0.000 0.440 224 V N 1.751 121.746 119.914 0.134 0.000 2.531 224 V HA 0.759 4.879 4.120 -0.000 0.000 0.301 224 V C -0.501 175.600 176.094 0.012 0.000 1.034 224 V CA -0.798 61.525 62.300 0.038 0.000 0.865 224 V CB 2.039 33.849 31.823 -0.023 0.000 0.995 224 V HN 0.819 nan 8.190 nan 0.000 0.424 225 T N 1.193 115.716 114.554 -0.051 0.000 2.916 225 T HA 0.839 5.189 4.350 -0.000 0.000 0.298 225 T C -0.321 174.221 174.700 -0.264 0.000 1.031 225 T CA -0.398 61.632 62.100 -0.117 0.000 0.993 225 T CB 1.879 70.713 68.868 -0.058 0.000 1.045 225 T HN 1.127 nan 8.240 nan 0.000 0.454 226 A N 2.024 124.575 122.820 -0.449 0.000 2.354 226 A HA 0.891 5.211 4.320 -0.000 0.000 0.269 226 A C 0.444 177.731 177.584 -0.495 0.000 1.109 226 A CA -0.237 51.427 52.037 -0.622 0.000 0.800 226 A CB -0.034 18.200 19.000 -1.278 0.000 1.045 226 A HN 1.747 nan 8.150 nan 0.000 0.489 227 A N 0.405 122.850 122.820 -0.624 0.000 2.593 227 A HA 0.923 5.243 4.320 -0.000 0.000 0.290 227 A C 0.507 177.713 177.584 -0.631 0.000 1.126 227 A CA 0.163 51.845 52.037 -0.592 0.000 0.695 227 A CB 0.799 19.445 19.000 -0.591 0.000 1.290 227 A HN 2.591 nan 8.150 nan 0.000 0.414 228 G N -0.602 108.042 108.800 -0.259 0.000 2.475 228 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.198 228 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.198 228 G C 0.374 175.293 174.900 0.031 0.000 2.226 228 G CA -0.038 45.058 45.100 -0.007 0.000 1.626 228 G HN 0.989 nan 8.290 nan 0.000 0.534 229 I N 0.000 120.551 120.570 -0.032 0.000 2.984 229 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 229 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 229 I CB 0.000 37.863 38.000 -0.228 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494