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 3d49_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.146 176.117 0.049 0.000 1.063 16 I CA 0.000 61.330 61.300 0.050 0.000 1.566 16 I CB 0.000 38.013 38.000 0.022 0.000 1.214 17 V N 5.443 125.392 119.914 0.058 0.000 2.394 17 V HA 0.423 4.505 4.120 -0.064 0.000 0.282 17 V C 0.811 176.939 176.094 0.055 0.000 1.031 17 V CA -0.323 62.009 62.300 0.053 0.000 0.881 17 V CB 1.168 33.023 31.823 0.053 0.000 0.982 17 V HN 0.883 nan 8.190 nan 0.000 0.451 18 E N 1.599 121.825 120.200 0.043 0.000 2.637 18 E HA -0.178 4.134 4.350 -0.064 0.000 0.265 18 E C 0.673 177.300 176.600 0.045 0.000 1.073 18 E CA 0.825 57.249 56.400 0.040 0.000 0.778 18 E CB -1.006 28.720 29.700 0.044 0.000 1.362 18 E HN 0.978 nan 8.360 nan 0.000 0.413 19 G N 0.371 109.193 108.800 0.038 0.000 2.532 19 G HA2 0.604 4.525 3.960 -0.064 0.000 0.291 19 G HA3 0.604 4.525 3.960 -0.064 0.000 0.291 19 G C 0.035 174.944 174.900 0.015 0.000 1.349 19 G CA 0.369 45.486 45.100 0.028 0.000 1.038 19 G HN 0.255 nan 8.290 nan 0.000 0.518 20 S N -1.226 114.477 115.700 0.004 0.000 2.671 20 S HA 0.495 4.926 4.470 -0.064 0.000 0.299 20 S C -1.175 173.418 174.600 -0.012 0.000 1.116 20 S CA -0.812 57.389 58.200 0.001 0.000 0.912 20 S CB 2.015 65.219 63.200 0.007 0.000 1.130 20 S HN 0.377 nan 8.310 nan 0.000 0.501 21 D N 1.830 122.229 120.400 -0.001 0.000 2.455 21 D HA 0.467 5.069 4.640 -0.064 0.000 0.241 21 D C 0.612 176.923 176.300 0.019 0.000 1.138 21 D CA 0.407 54.408 54.000 0.002 0.000 0.877 21 D CB 0.930 41.754 40.800 0.039 0.000 1.187 21 D HN 0.840 nan 8.370 nan 0.000 0.451 22 A N 2.824 125.655 122.820 0.019 0.000 2.406 22 A HA 0.104 4.386 4.320 -0.064 0.000 0.243 22 A C 0.574 178.212 177.584 0.090 0.000 1.082 22 A CA -0.256 51.796 52.037 0.024 0.000 0.786 22 A CB 0.205 19.197 19.000 -0.013 0.000 1.029 22 A HN 0.546 nan 8.150 nan 0.000 0.495 23 E N 0.419 120.615 120.200 -0.007 0.000 2.392 23 E HA 0.173 4.485 4.350 -0.064 0.000 0.259 23 E C -0.197 176.329 176.600 -0.122 0.000 1.108 23 E CA -0.521 55.846 56.400 -0.054 0.000 0.916 23 E CB 0.437 30.097 29.700 -0.066 0.000 0.989 23 E HN 0.439 nan 8.360 nan 0.000 0.432 24 I N 1.893 122.345 120.570 -0.197 0.000 2.683 24 I HA -0.044 4.088 4.170 -0.064 0.000 0.286 24 I C 1.551 177.603 176.117 -0.109 0.000 1.175 24 I CA 1.015 62.185 61.300 -0.216 0.000 1.429 24 I CB -0.433 37.470 38.000 -0.161 0.000 1.371 24 I HN 0.912 nan 8.210 nan 0.000 0.569 25 G N 5.551 114.311 108.800 -0.066 0.000 2.166 25 G HA2 -0.357 3.564 3.960 -0.064 0.000 0.260 25 G HA3 -0.357 3.564 3.960 -0.064 0.000 0.260 25 G C 1.024 175.754 174.900 -0.282 0.000 0.986 25 G CA 0.699 45.713 45.100 -0.144 0.000 0.683 25 G HN 0.645 nan 8.290 nan 0.000 0.527 26 M N -0.199 119.237 119.600 -0.273 0.000 2.394 26 M HA 0.174 4.616 4.480 -0.064 0.000 0.264 26 M C 0.859 176.785 176.300 -0.624 0.000 1.073 26 M CA 1.710 56.794 55.300 -0.360 0.000 1.111 26 M CB 0.254 32.709 32.600 -0.241 0.000 1.401 26 M HN 0.137 nan 8.290 nan 0.000 0.448 27 S N 0.770 116.066 115.700 -0.672 0.000 2.235 27 S HA 0.293 4.724 4.470 -0.064 0.000 0.152 27 S C -2.043 171.928 174.600 -1.048 0.000 1.649 27 S CA -0.936 56.639 58.200 -1.042 0.000 1.277 27 S CB 0.910 63.755 63.200 -0.591 0.000 1.299 27 S HN 0.293 nan 8.310 nan 0.000 0.388 28 P HA 0.028 nan 4.420 nan 0.000 0.242 28 P C 0.558 177.689 177.300 -0.280 0.000 1.197 28 P CA 0.329 63.118 63.100 -0.518 0.000 0.765 28 P CB -0.248 31.214 31.700 -0.397 0.000 0.936 29 W N -0.914 120.369 121.300 -0.029 0.000 3.290 29 W HA 0.410 5.036 4.660 -0.056 0.000 0.287 29 W C 0.633 177.173 176.519 0.036 0.000 1.288 29 W CA -0.606 56.735 57.345 -0.005 0.000 1.725 29 W CB -1.335 28.114 29.460 -0.018 0.000 1.103 29 W HN -0.153 nan 8.180 nan 0.000 0.670 30 Q N 2.111 121.929 119.800 0.029 0.000 2.337 30 Q HA 0.329 4.631 4.340 -0.064 0.000 0.270 30 Q C -0.747 175.395 176.000 0.236 0.000 1.002 30 Q CA 0.195 56.071 55.803 0.122 0.000 0.888 30 Q CB 1.036 29.736 28.738 -0.064 0.000 1.222 30 Q HN 0.102 nan 8.270 nan 0.000 0.400 31 V N 5.416 125.506 119.914 0.294 0.000 2.680 31 V HA 0.441 4.522 4.120 -0.064 0.000 0.309 31 V C -0.440 175.898 176.094 0.407 0.000 1.052 31 V CA -0.863 61.617 62.300 0.301 0.000 0.908 31 V CB 1.890 33.850 31.823 0.229 0.000 1.001 31 V HN 0.936 nan 8.190 nan 0.000 0.431 32 M N 4.915 124.697 119.600 0.302 0.000 2.149 32 M HA 0.562 5.004 4.480 -0.064 0.000 0.342 32 M C -1.543 174.851 176.300 0.156 0.000 1.068 32 M CA -0.612 54.812 55.300 0.205 0.000 0.991 32 M CB 1.155 33.608 32.600 -0.245 0.000 1.596 32 M HN 0.586 nan 8.290 nan 0.000 0.439 33 L N 5.715 127.046 121.223 0.179 0.000 2.281 33 L HA 0.393 4.694 4.340 -0.064 0.000 0.285 33 L C -1.323 175.656 176.870 0.183 0.000 1.074 33 L CA -0.027 54.905 54.840 0.153 0.000 0.817 33 L CB 0.729 42.855 42.059 0.112 0.000 1.168 33 L HN 0.670 nan 8.230 nan 0.000 0.434 34 F N 4.682 124.627 119.950 -0.008 0.000 2.493 34 F HA 0.480 4.979 4.527 -0.046 0.000 0.329 34 F C 0.444 176.232 175.800 -0.021 0.000 1.126 34 F CA -0.729 57.253 58.000 -0.029 0.000 0.937 34 F CB 1.117 40.087 39.000 -0.049 0.000 1.146 34 F HN 0.436 nan 8.300 nan 0.000 0.442 35 R N 2.009 122.215 120.500 -0.489 0.000 2.896 35 R HA 0.325 4.626 4.340 -0.064 0.000 0.258 35 R C -0.322 175.695 176.300 -0.471 0.000 1.240 35 R CA -0.203 55.669 56.100 -0.380 0.000 1.109 35 R CB 0.419 30.528 30.300 -0.318 0.000 1.081 35 R HN 0.700 nan 8.270 nan 0.000 0.562 36 S N 2.628 118.252 115.700 -0.126 0.000 2.507 36 S HA 0.110 4.542 4.470 -0.064 0.000 0.299 36 S C -1.946 172.594 174.600 -0.099 0.000 1.214 36 S CA -1.046 57.097 58.200 -0.094 0.000 1.137 36 S CB 0.036 63.202 63.200 -0.057 0.000 1.009 36 S HN 0.428 nan 8.310 nan 0.000 0.512 37 P HA 0.175 nan 4.420 nan 0.000 0.275 37 P C -0.569 176.604 177.300 -0.211 0.000 1.227 37 P CA -0.554 62.476 63.100 -0.116 0.000 0.781 37 P CB 0.498 32.145 31.700 -0.089 0.000 0.906 38 Q N 1.796 121.470 119.800 -0.211 0.000 2.255 38 Q HA 0.126 4.427 4.340 -0.064 0.000 0.280 38 Q C 0.421 176.141 176.000 -0.468 0.000 1.068 38 Q CA 0.730 56.262 55.803 -0.452 0.000 0.911 38 Q CB 0.235 28.954 28.738 -0.032 0.000 1.157 38 Q HN 0.515 nan 8.270 nan 0.000 0.380 39 E N 1.571 121.261 120.200 -0.849 0.000 2.396 39 E HA 0.230 4.542 4.350 -0.064 0.000 0.280 39 E C -1.474 174.916 176.600 -0.349 0.000 1.065 39 E CA -1.044 55.127 56.400 -0.381 0.000 0.831 39 E CB 0.553 30.137 29.700 -0.194 0.000 1.272 39 E HN 0.318 nan 8.360 nan 0.000 0.443 40 L N 1.862 123.080 121.223 -0.010 0.000 2.540 40 L HA 0.005 4.307 4.340 -0.064 0.000 0.276 40 L C -0.133 176.746 176.870 0.015 0.000 1.212 40 L CA 0.121 55.008 54.840 0.077 0.000 0.893 40 L CB 0.508 42.631 42.059 0.106 0.000 1.138 40 L HN 0.764 nan 8.230 nan 0.000 0.491 41 L N 4.450 125.694 121.223 0.035 0.000 2.349 41 L HA 0.321 4.623 4.340 -0.064 0.000 0.200 41 L C 0.320 177.231 176.870 0.069 0.000 1.064 41 L CA 0.731 55.585 54.840 0.024 0.000 0.821 41 L CB 0.035 42.094 42.059 0.000 0.000 1.027 41 L HN 0.783 nan 8.230 nan 0.000 0.476 42 c N -2.827 115.837 118.600 0.106 0.000 3.259 42 c HA 0.640 5.171 4.570 -0.064 0.000 0.344 42 c C 0.411 174.617 174.090 0.194 0.000 1.401 42 c CA -0.928 55.475 56.329 0.123 0.000 1.219 42 c CB 0.932 43.474 42.510 0.054 0.000 1.521 42 c HN 0.457 nan 8.230 nan 0.000 0.455 43 G N 0.144 109.065 108.800 0.203 0.000 2.522 43 G HA2 0.874 4.796 3.960 -0.064 0.000 0.304 43 G HA3 0.874 4.796 3.960 -0.064 0.000 0.304 43 G C -0.573 174.444 174.900 0.195 0.000 1.210 43 G CA 0.464 45.711 45.100 0.246 0.000 0.960 43 G HN 1.801 nan 8.290 nan 0.000 0.497 44 A N -1.040 121.909 122.820 0.216 0.000 2.490 44 A HA 0.786 5.067 4.320 -0.064 0.000 0.292 44 A C -0.461 177.259 177.584 0.226 0.000 1.047 44 A CA 0.168 52.326 52.037 0.200 0.000 0.632 44 A CB 0.754 19.865 19.000 0.185 0.000 1.323 44 A HN 2.175 nan 8.150 nan 0.000 0.448 45 S N -0.663 115.171 115.700 0.223 0.000 2.564 45 S HA 0.698 5.130 4.470 -0.064 0.000 0.274 45 S C -1.263 173.478 174.600 0.234 0.000 1.124 45 S CA -0.603 57.747 58.200 0.250 0.000 0.869 45 S CB 1.453 64.792 63.200 0.231 0.000 1.105 45 S HN 1.883 nan 8.310 nan 0.000 0.472 46 L N 2.908 124.283 121.223 0.254 0.000 2.281 46 L HA 0.552 4.854 4.340 -0.064 0.000 0.285 46 L C 0.504 177.479 176.870 0.175 0.000 1.074 46 L CA -0.321 54.651 54.840 0.220 0.000 0.817 46 L CB 0.449 42.630 42.059 0.203 0.000 1.168 46 L HN 0.854 nan 8.230 nan 0.000 0.434 47 I N 1.105 121.786 120.570 0.184 0.000 4.082 47 I HA 0.425 4.557 4.170 -0.064 0.000 0.337 47 I C 0.288 176.495 176.117 0.150 0.000 1.352 47 I CA 0.197 61.573 61.300 0.127 0.000 1.097 47 I CB 0.055 38.127 38.000 0.120 0.000 1.048 47 I HN 0.590 nan 8.210 nan 0.000 0.393 48 S N 0.432 116.274 115.700 0.237 0.000 2.683 48 S HA 0.178 4.609 4.470 -0.064 0.000 0.269 48 S C -0.261 174.575 174.600 0.393 0.000 1.165 48 S CA -0.006 58.379 58.200 0.307 0.000 0.840 48 S CB 0.869 64.258 63.200 0.315 0.000 1.169 48 S HN 0.240 nan 8.310 nan 0.000 0.490 49 D N -0.041 120.594 120.400 0.392 0.000 2.371 49 D HA 0.064 4.665 4.640 -0.064 0.000 0.221 49 D C 1.055 177.427 176.300 0.120 0.000 0.986 49 D CA 0.485 54.634 54.000 0.248 0.000 0.899 49 D CB -0.099 40.621 40.800 -0.133 0.000 0.902 49 D HN 0.457 nan 8.370 nan 0.000 0.530 50 R N -1.545 119.014 120.500 0.098 0.000 2.538 50 R HA 0.174 4.475 4.340 -0.064 0.000 0.372 50 R C -0.851 175.303 176.300 -0.244 0.000 0.950 50 R CA -0.297 55.742 56.100 -0.102 0.000 1.168 50 R CB 0.361 30.517 30.300 -0.240 0.000 1.542 50 R HN 0.114 nan 8.270 nan 0.000 0.536 51 W N 0.577 121.937 121.300 0.101 0.000 2.702 51 W HA 0.494 5.116 4.660 -0.064 0.000 0.331 51 W C -0.387 176.197 176.519 0.109 0.000 1.049 51 W CA -0.701 56.700 57.345 0.092 0.000 1.230 51 W CB 1.894 31.392 29.460 0.063 0.000 1.408 51 W HN -0.378 nan 8.180 nan 0.000 0.492 52 V N 4.744 124.883 119.914 0.375 0.000 2.540 52 V HA 0.425 4.507 4.120 -0.064 0.000 0.302 52 V C -0.913 175.359 176.094 0.298 0.000 1.035 52 V CA -1.055 61.414 62.300 0.281 0.000 0.873 52 V CB 1.585 33.532 31.823 0.206 0.000 0.992 52 V HN 0.320 nan 8.190 nan 0.000 0.428 53 L N 4.381 125.754 121.223 0.250 0.000 2.295 53 L HA 0.858 5.159 4.340 -0.064 0.000 0.285 53 L C 0.014 177.005 176.870 0.202 0.000 1.035 53 L CA 0.981 55.961 54.840 0.233 0.000 0.806 53 L CB 1.701 43.885 42.059 0.208 0.000 1.214 53 L HN 0.872 nan 8.230 nan 0.000 0.426 54 T N 2.851 117.516 114.554 0.184 0.000 2.647 54 T HA 0.808 5.120 4.350 -0.064 0.000 0.295 54 T C -1.317 173.430 174.700 0.079 0.000 1.126 54 T CA -0.059 62.116 62.100 0.125 0.000 1.040 54 T CB 1.198 70.124 68.868 0.096 0.000 1.472 54 T HN 0.819 nan 8.240 nan 0.000 0.500 55 A N 0.696 123.511 122.820 -0.008 0.000 2.331 55 A HA 0.700 4.982 4.320 -0.064 0.000 0.283 55 A C 1.524 178.991 177.584 -0.194 0.000 1.142 55 A CA 0.290 52.275 52.037 -0.085 0.000 0.812 55 A CB 0.192 19.092 19.000 -0.168 0.000 1.074 55 A HN 1.185 nan 8.150 nan 0.000 0.497 56 A N 1.529 124.184 122.820 -0.275 0.000 1.917 56 A HA -0.214 4.067 4.320 -0.064 0.000 0.219 56 A C 1.850 179.197 177.584 -0.394 0.000 1.182 56 A CA 1.973 53.703 52.037 -0.511 0.000 0.633 56 A CB -1.094 17.184 19.000 -1.204 0.000 0.819 56 A HN 1.127 nan 8.150 nan 0.000 0.448 57 H N -1.710 117.230 119.070 -0.217 0.000 2.521 57 H HA -0.086 4.432 4.556 -0.064 0.000 0.286 57 H C 1.850 177.199 175.328 0.036 0.000 1.034 57 H CA 1.378 57.459 56.048 0.055 0.000 1.278 57 H CB -0.796 29.070 29.762 0.173 0.000 1.386 57 H HN 0.426 nan 8.280 nan 0.000 0.567 58 c N 1.174 119.528 118.600 -0.411 0.000 2.432 58 c HA 0.139 4.671 4.570 -0.064 0.000 0.282 58 c C 1.519 175.562 174.090 -0.078 0.000 1.388 58 c CA 0.034 56.228 56.329 -0.225 0.000 1.777 58 c CB -0.835 41.547 42.510 -0.213 0.000 1.882 58 c HN 0.344 nan 8.230 nan 0.000 0.520 59 L N -0.816 120.366 121.223 -0.069 0.000 2.331 59 L HA 0.425 4.726 4.340 -0.064 0.000 0.268 59 L C 0.409 177.266 176.870 -0.022 0.000 1.015 59 L CA -0.067 54.751 54.840 -0.036 0.000 0.807 59 L CB 1.043 43.085 42.059 -0.029 0.000 1.293 59 L HN -0.112 nan 8.230 nan 0.000 0.451 60 T N -1.236 113.296 114.554 -0.035 0.000 2.912 60 T HA 0.161 4.472 4.350 -0.064 0.000 0.280 60 T C 0.843 175.522 174.700 -0.036 0.000 0.989 60 T CA -0.351 61.727 62.100 -0.038 0.000 0.995 60 T CB 1.214 70.059 68.868 -0.038 0.000 1.077 60 T HN 0.646 nan 8.240 nan 0.000 0.531 61 E N 1.410 121.584 120.200 -0.043 0.000 2.086 61 E HA -0.165 4.147 4.350 -0.064 0.000 0.200 61 E C 1.713 178.297 176.600 -0.027 0.000 1.012 61 E CA 2.087 58.464 56.400 -0.039 0.000 0.812 61 E CB -0.270 29.398 29.700 -0.054 0.000 0.743 61 E HN 0.644 nan 8.360 nan 0.000 0.453 62 N N 0.476 119.158 118.700 -0.029 0.000 2.515 62 N HA -0.060 4.641 4.740 -0.064 0.000 0.185 62 N C 0.476 175.973 175.510 -0.021 0.000 1.109 62 N CA 0.660 53.696 53.050 -0.023 0.000 0.903 62 N CB 0.208 38.681 38.487 -0.024 0.000 0.969 62 N HN 0.093 nan 8.380 nan 0.000 0.450 63 D N 0.157 120.542 120.400 -0.025 0.000 2.347 63 D HA 0.072 4.674 4.640 -0.064 0.000 0.215 63 D C 0.173 176.457 176.300 -0.026 0.000 0.976 63 D CA 0.703 54.685 54.000 -0.030 0.000 0.884 63 D CB 0.366 41.144 40.800 -0.036 0.000 0.915 63 D HN 0.269 nan 8.370 nan 0.000 0.526 64 L N -0.273 120.945 121.223 -0.008 0.000 2.350 64 L HA 0.521 4.822 4.340 -0.064 0.000 0.260 64 L C -0.621 176.277 176.870 0.046 0.000 1.015 64 L CA -0.906 53.943 54.840 0.015 0.000 0.821 64 L CB 2.325 44.395 42.059 0.017 0.000 1.370 64 L HN -0.322 nan 8.230 nan 0.000 0.416 65 L N 1.363 122.644 121.223 0.097 0.000 2.354 65 L HA 0.737 5.038 4.340 -0.064 0.000 0.264 65 L C -0.737 176.205 176.870 0.119 0.000 1.008 65 L CA -1.129 53.778 54.840 0.111 0.000 0.819 65 L CB 2.484 44.635 42.059 0.154 0.000 1.339 65 L HN 0.342 nan 8.230 nan 0.000 0.420 66 V N -0.360 119.605 119.914 0.086 0.000 2.513 66 V HA 0.643 4.725 4.120 -0.064 0.000 0.299 66 V C -0.476 175.655 176.094 0.061 0.000 1.035 66 V CA -0.773 61.582 62.300 0.091 0.000 0.889 66 V CB 1.479 33.359 31.823 0.096 0.000 0.988 66 V HN 0.720 nan 8.190 nan 0.000 0.440 67 R N 4.479 125.004 120.500 0.041 0.000 2.393 67 R HA 0.770 5.072 4.340 -0.064 0.000 0.315 67 R C -1.140 175.183 176.300 0.039 0.000 0.952 67 R CA -0.491 55.600 56.100 -0.015 0.000 0.842 67 R CB 2.050 32.258 30.300 -0.153 0.000 1.163 67 R HN 0.759 nan 8.270 nan 0.000 0.450 68 I N 0.615 121.221 120.570 0.061 0.000 2.569 68 I HA 0.437 4.568 4.170 -0.064 0.000 0.296 68 I C 0.967 177.142 176.117 0.096 0.000 1.028 68 I CA -0.532 60.835 61.300 0.111 0.000 1.082 68 I CB 2.161 40.237 38.000 0.126 0.000 1.264 68 I HN 0.897 nan 8.210 nan 0.000 0.429 69 G N 3.420 112.293 108.800 0.122 0.000 2.157 69 G HA2 -0.208 3.713 3.960 -0.064 0.000 0.239 69 G HA3 -0.208 3.713 3.960 -0.064 0.000 0.239 69 G C 0.151 175.100 174.900 0.080 0.000 0.982 69 G CA -0.370 44.796 45.100 0.110 0.000 0.650 69 G HN 0.565 nan 8.290 nan 0.000 0.527 70 K N -1.037 119.451 120.400 0.146 0.000 2.098 70 K HA 0.588 4.870 4.320 -0.064 0.000 0.257 70 K C 0.767 177.584 176.600 0.363 0.000 0.999 70 K CA -0.232 56.149 56.287 0.157 0.000 0.924 70 K CB 1.149 33.671 32.500 0.036 0.000 1.028 70 K HN 0.325 nan 8.250 nan 0.000 0.466 71 H N -0.321 118.854 119.070 0.176 0.000 2.027 71 H HA 0.076 4.582 4.556 -0.085 0.000 0.209 71 H C -0.112 175.407 175.328 0.319 0.000 0.903 71 H CA 0.379 56.559 56.048 0.220 0.000 1.078 71 H CB 0.066 29.854 29.762 0.043 0.000 1.248 71 H HN 0.567 nan 8.280 nan 0.000 0.432 72 S N 1.283 117.036 115.700 0.089 0.000 2.560 72 S HA 0.022 4.454 4.470 -0.064 0.000 0.284 72 S C 1.371 175.914 174.600 -0.096 0.000 1.327 72 S CA -0.108 58.086 58.200 -0.009 0.000 1.055 72 S CB 1.806 64.993 63.200 -0.022 0.000 0.868 72 S HN 0.595 nan 8.310 nan 0.000 0.506 73 R N 1.603 122.045 120.500 -0.097 0.000 2.062 73 R HA -0.103 4.199 4.340 -0.064 0.000 0.231 73 R C 2.109 178.229 176.300 -0.300 0.000 1.136 73 R CA 2.016 57.893 56.100 -0.371 0.000 0.948 73 R CB -0.937 29.331 30.300 -0.052 0.000 0.845 73 R HN 0.919 nan 8.270 nan 0.000 0.430 74 T N -2.380 112.094 114.554 -0.134 0.000 3.044 74 T HA 0.260 4.572 4.350 -0.064 0.000 0.255 74 T C 1.171 175.821 174.700 -0.083 0.000 1.073 74 T CA 0.315 62.365 62.100 -0.084 0.000 1.125 74 T CB -0.268 68.587 68.868 -0.022 0.000 0.908 74 T HN 0.315 nan 8.240 nan 0.000 0.480 75 R N 0.433 120.883 120.500 -0.084 0.000 2.582 75 R HA 0.582 4.884 4.340 -0.064 0.000 0.271 75 R C 0.002 176.264 176.300 -0.062 0.000 1.078 75 R CA -0.594 55.475 56.100 -0.052 0.000 1.127 75 R CB -0.540 29.731 30.300 -0.048 0.000 1.038 75 R HN 0.533 nan 8.270 nan 0.000 0.500 76 Y N 0.735 120.958 120.300 -0.128 0.000 2.455 76 Y HA 0.642 5.167 4.550 -0.041 0.000 0.398 76 Y C 0.518 176.351 175.900 -0.112 0.000 1.386 76 Y CA -0.716 57.299 58.100 -0.142 0.000 1.816 76 Y CB 0.890 39.280 38.460 -0.118 0.000 1.740 76 Y HN 0.809 nan 8.280 nan 0.000 0.612 77 R N 1.235 121.271 120.500 -0.774 0.000 2.808 77 R HA 0.178 4.480 4.340 -0.064 0.000 0.254 77 R C -1.143 174.998 176.300 -0.264 0.000 1.145 77 R CA -0.194 55.617 56.100 -0.483 0.000 1.066 77 R CB 0.356 30.550 30.300 -0.177 0.000 1.268 77 R HN 0.840 nan 8.270 nan 0.000 0.447 78 N N 1.389 119.982 118.700 -0.178 0.000 2.925 78 N HA -0.229 4.472 4.740 -0.064 0.000 0.244 78 N C -0.066 175.378 175.510 -0.110 0.000 1.000 78 N CA 1.781 54.774 53.050 -0.095 0.000 0.895 78 N CB -1.061 37.386 38.487 -0.067 0.000 1.119 78 N HN 0.683 nan 8.380 nan 0.000 0.569 79 I N -0.942 119.514 120.570 -0.190 0.000 3.680 79 I HA 0.147 4.279 4.170 -0.064 0.000 0.261 79 I C 0.292 176.322 176.117 -0.146 0.000 1.121 79 I CA -0.230 60.938 61.300 -0.219 0.000 1.429 79 I CB 0.181 37.914 38.000 -0.445 0.000 1.719 79 I HN 0.146 nan 8.210 nan 0.000 0.413 80 E N 3.356 123.434 120.200 -0.204 0.000 2.408 80 E HA 0.168 4.479 4.350 -0.064 0.000 0.259 80 E C -0.973 175.602 176.600 -0.043 0.000 1.110 80 E CA -0.305 56.028 56.400 -0.112 0.000 0.929 80 E CB 0.501 30.108 29.700 -0.156 0.000 0.971 80 E HN 0.147 nan 8.360 nan 0.000 0.438 81 K N 2.048 122.459 120.400 0.017 0.000 2.371 81 K HA 0.474 4.755 4.320 -0.064 0.000 0.251 81 K C -0.615 176.014 176.600 0.048 0.000 0.934 81 K CA -0.765 55.550 56.287 0.048 0.000 0.798 81 K CB 1.899 34.438 32.500 0.066 0.000 1.204 81 K HN 0.540 nan 8.250 nan 0.000 0.427 82 I N 1.530 122.133 120.570 0.054 0.000 2.406 82 I HA 0.237 4.369 4.170 -0.064 0.000 0.290 82 I C -0.359 175.778 176.117 0.034 0.000 0.999 82 I CA -0.531 60.792 61.300 0.038 0.000 1.124 82 I CB 1.999 40.019 38.000 0.033 0.000 1.289 82 I HN 0.386 nan 8.210 nan 0.000 0.441 83 S N 6.842 122.563 115.700 0.036 0.000 2.526 83 S HA 0.646 5.077 4.470 -0.064 0.000 0.293 83 S C -0.343 174.270 174.600 0.023 0.000 1.092 83 S CA -0.835 57.382 58.200 0.027 0.000 0.980 83 S CB 2.011 65.229 63.200 0.031 0.000 1.048 83 S HN 0.447 nan 8.310 nan 0.000 0.483 84 M N 2.732 122.337 119.600 0.007 0.000 2.342 84 M HA 0.468 4.909 4.480 -0.064 0.000 0.332 84 M C -0.811 175.480 176.300 -0.015 0.000 1.166 84 M CA -0.482 54.818 55.300 0.001 0.000 1.086 84 M CB 0.359 32.955 32.600 -0.007 0.000 1.541 84 M HN 0.355 nan 8.290 nan 0.000 0.462 85 L N 1.174 122.386 121.223 -0.017 0.000 2.312 85 L HA 0.290 4.592 4.340 -0.064 0.000 0.281 85 L C 1.162 177.997 176.870 -0.057 0.000 1.070 85 L CA -0.264 54.553 54.840 -0.037 0.000 0.805 85 L CB 0.959 43.004 42.059 -0.023 0.000 1.174 85 L HN 0.865 nan 8.230 nan 0.000 0.434 86 E N 2.157 122.306 120.200 -0.085 0.000 2.102 86 E HA -0.022 4.289 4.350 -0.064 0.000 0.190 86 E C 0.081 176.615 176.600 -0.110 0.000 0.971 86 E CA 0.624 56.970 56.400 -0.090 0.000 0.821 86 E CB 0.643 30.281 29.700 -0.104 0.000 0.777 86 E HN 0.514 nan 8.360 nan 0.000 0.460 87 K N 0.076 120.394 120.400 -0.138 0.000 2.572 87 K HA 0.362 4.644 4.320 -0.064 0.000 0.263 87 K C -1.920 174.525 176.600 -0.258 0.000 0.932 87 K CA -0.310 55.832 56.287 -0.242 0.000 0.838 87 K CB 1.290 33.586 32.500 -0.340 0.000 1.366 87 K HN 0.032 nan 8.250 nan 0.000 0.425 88 I N 4.204 124.594 120.570 -0.300 0.000 2.392 88 I HA 0.399 4.531 4.170 -0.064 0.000 0.295 88 I C -0.899 175.026 176.117 -0.320 0.000 0.985 88 I CA -0.859 60.349 61.300 -0.153 0.000 1.221 88 I CB 1.037 39.000 38.000 -0.061 0.000 1.366 88 I HN 0.543 nan 8.210 nan 0.000 0.467 89 Y N 6.258 126.640 120.300 0.138 0.000 2.338 89 Y HA 0.537 5.048 4.550 -0.065 0.000 0.328 89 Y C -0.190 175.932 175.900 0.370 0.000 0.965 89 Y CA -0.590 57.634 58.100 0.206 0.000 1.208 89 Y CB 1.093 39.652 38.460 0.166 0.000 1.132 89 Y HN 0.291 nan 8.280 nan 0.000 0.469 90 I N 2.527 123.327 120.570 0.384 0.000 2.392 90 I HA 0.219 4.350 4.170 -0.064 0.000 0.295 90 I C 0.169 176.383 176.117 0.161 0.000 0.985 90 I CA -0.960 60.480 61.300 0.234 0.000 1.221 90 I CB 1.073 39.155 38.000 0.137 0.000 1.366 90 I HN 0.625 nan 8.210 nan 0.000 0.467 91 H N 7.936 126.767 119.070 -0.397 0.000 3.094 91 H HA -0.013 4.505 4.556 -0.065 0.000 0.320 91 H C -1.452 173.777 175.328 -0.165 0.000 1.000 91 H CA -0.447 55.153 56.048 -0.747 0.000 1.413 91 H CB 0.905 30.157 29.762 -0.850 0.000 1.405 91 H HN 0.320 nan 8.280 nan 0.000 0.586 92 P HA -0.127 nan 4.420 nan 0.000 0.222 92 P C 0.279 177.679 177.300 0.166 0.000 1.147 92 P CA 1.302 64.441 63.100 0.065 0.000 0.790 92 P CB 0.387 32.102 31.700 0.025 0.000 0.780 93 R N -1.575 119.132 120.500 0.346 0.000 2.552 93 R HA 0.125 4.427 4.340 -0.064 0.000 0.314 93 R C 0.165 176.532 176.300 0.112 0.000 1.041 93 R CA -0.728 55.491 56.100 0.198 0.000 1.076 93 R CB -0.398 29.998 30.300 0.159 0.000 1.290 93 R HN 0.105 nan 8.270 nan 0.000 0.563 94 Y N 2.454 122.775 120.300 0.035 0.000 2.802 94 Y HA -0.091 4.421 4.550 -0.063 0.000 0.333 94 Y C 0.035 175.932 175.900 -0.006 0.000 1.244 94 Y CA -0.401 57.696 58.100 -0.004 0.000 1.558 94 Y CB -0.002 38.510 38.460 0.087 0.000 1.233 94 Y HN -0.072 nan 8.280 nan 0.000 0.547 95 N N 8.642 127.160 118.700 -0.304 0.000 2.949 95 N HA 0.031 4.732 4.740 -0.064 0.000 0.243 95 N C -0.214 174.944 175.510 -0.588 0.000 1.113 95 N CA -0.561 52.197 53.050 -0.487 0.000 0.980 95 N CB -0.231 38.082 38.487 -0.291 0.000 1.256 95 N HN 0.789 nan 8.380 nan 0.000 0.508 96 W N 3.263 124.027 121.300 -0.892 0.000 2.264 96 W HA 0.149 4.771 4.660 -0.063 0.000 0.445 96 W C 0.882 177.207 176.519 -0.325 0.000 0.720 96 W CA -0.575 56.394 57.345 -0.625 0.000 2.352 96 W CB -0.818 28.294 29.460 -0.580 0.000 0.851 96 W HN 0.503 nan 8.180 nan 0.000 0.582 97 E N 3.057 123.068 120.200 -0.316 0.000 2.351 97 E HA -0.372 3.939 4.350 -0.064 0.000 0.249 97 E C 1.099 177.517 176.600 -0.303 0.000 1.062 97 E CA 3.254 59.494 56.400 -0.267 0.000 1.066 97 E CB -0.266 29.284 29.700 -0.250 0.000 0.955 97 E HN 0.480 nan 8.360 nan 0.000 0.504 98 N N -1.081 117.428 118.700 -0.319 0.000 2.184 98 N HA 0.091 4.792 4.740 -0.064 0.000 0.234 98 N C 0.311 175.574 175.510 -0.411 0.000 1.282 98 N CA 0.238 53.023 53.050 -0.442 0.000 0.877 98 N CB 0.207 38.488 38.487 -0.343 0.000 1.184 98 N HN 0.375 nan 8.380 nan 0.000 0.510 99 L N -0.234 120.848 121.223 -0.235 0.000 4.089 99 L HA -0.219 4.083 4.340 -0.064 0.000 0.408 99 L C -0.593 176.339 176.870 0.102 0.000 1.184 99 L CA 0.554 55.394 54.840 0.001 0.000 0.947 99 L CB -1.606 40.462 42.059 0.014 0.000 2.066 99 L HN 0.238 nan 8.230 nan 0.000 0.851 100 D N 1.522 121.923 120.400 0.001 0.000 2.488 100 D HA 0.149 4.750 4.640 -0.064 0.000 0.238 100 D C 0.917 177.244 176.300 0.045 0.000 1.138 100 D CA 0.559 54.574 54.000 0.025 0.000 0.873 100 D CB 0.419 41.190 40.800 -0.049 0.000 1.183 100 D HN 0.211 nan 8.370 nan 0.000 0.458 101 R N 1.568 122.061 120.500 -0.012 0.000 3.332 101 R HA -0.206 4.095 4.340 -0.064 0.000 0.263 101 R C -0.778 175.507 176.300 -0.024 0.000 1.053 101 R CA 0.450 56.453 56.100 -0.162 0.000 0.705 101 R CB -1.726 28.269 30.300 -0.509 0.000 1.166 101 R HN 0.427 nan 8.270 nan 0.000 0.427 102 D N 1.470 121.924 120.400 0.090 0.000 2.508 102 D HA 0.356 4.957 4.640 -0.064 0.000 0.224 102 D C -0.195 176.092 176.300 -0.023 0.000 1.171 102 D CA 0.112 54.155 54.000 0.072 0.000 1.006 102 D CB 0.151 41.103 40.800 0.254 0.000 1.073 102 D HN 0.399 nan 8.370 nan 0.000 0.513 103 I N 1.114 121.601 120.570 -0.139 0.000 2.775 103 I HA 0.666 4.798 4.170 -0.064 0.000 0.295 103 I C -1.872 174.224 176.117 -0.036 0.000 1.287 103 I CA -0.625 60.657 61.300 -0.030 0.000 1.029 103 I CB 1.782 39.802 38.000 0.034 0.000 1.282 103 I HN 0.283 nan 8.210 nan 0.000 0.426 104 A N 7.076 129.993 122.820 0.162 0.000 2.549 104 A HA 0.802 5.084 4.320 -0.064 0.000 0.297 104 A C -2.032 175.809 177.584 0.428 0.000 1.061 104 A CA -0.505 51.713 52.037 0.302 0.000 0.690 104 A CB 1.675 20.754 19.000 0.132 0.000 1.287 104 A HN 0.623 nan 8.150 nan 0.000 0.402 105 L N 1.400 122.948 121.223 0.542 0.000 2.331 105 L HA 0.699 5.001 4.340 -0.064 0.000 0.275 105 L C -0.292 176.878 176.870 0.501 0.000 1.022 105 L CA -0.336 54.789 54.840 0.475 0.000 0.812 105 L CB 1.916 44.185 42.059 0.349 0.000 1.257 105 L HN 0.750 nan 8.230 nan 0.000 0.435 106 M N 2.952 122.816 119.600 0.440 0.000 2.253 106 M HA 0.392 4.833 4.480 -0.064 0.000 0.314 106 M C -0.727 175.654 176.300 0.134 0.000 1.019 106 M CA -0.458 55.001 55.300 0.264 0.000 0.932 106 M CB 2.184 34.875 32.600 0.152 0.000 1.606 106 M HN 0.340 nan 8.290 nan 0.000 0.430 107 K N 4.264 124.594 120.400 -0.116 0.000 2.234 107 K HA 0.562 4.844 4.320 -0.064 0.000 0.277 107 K C -1.168 175.236 176.600 -0.326 0.000 1.038 107 K CA -0.422 55.494 56.287 -0.618 0.000 0.888 107 K CB 0.825 32.907 32.500 -0.696 0.000 1.091 107 K HN 0.717 nan 8.250 nan 0.000 0.467 108 L N 4.145 125.180 121.223 -0.315 0.000 2.418 108 L HA 0.185 4.487 4.340 -0.064 0.000 0.265 108 L C 1.546 178.326 176.870 -0.150 0.000 1.143 108 L CA -0.350 54.395 54.840 -0.159 0.000 0.809 108 L CB 0.734 42.736 42.059 -0.095 0.000 1.124 108 L HN 0.734 nan 8.230 nan 0.000 0.456 109 K N 0.996 121.342 120.400 -0.090 0.000 2.097 109 K HA -0.020 4.262 4.320 -0.064 0.000 0.206 109 K C -0.010 176.552 176.600 -0.064 0.000 1.049 109 K CA 1.435 57.680 56.287 -0.070 0.000 0.933 109 K CB 0.310 32.783 32.500 -0.044 0.000 0.717 109 K HN 0.464 nan 8.250 nan 0.000 0.442 110 K N 0.535 120.901 120.400 -0.057 0.000 2.502 110 K HA 0.304 4.585 4.320 -0.064 0.000 0.257 110 K C -2.777 173.795 176.600 -0.048 0.000 0.938 110 K CA -2.223 54.036 56.287 -0.047 0.000 0.819 110 K CB 2.052 34.534 32.500 -0.030 0.000 1.333 110 K HN -0.107 nan 8.250 nan 0.000 0.434 111 P HA -0.016 nan 4.420 nan 0.000 0.268 111 P C -0.322 176.957 177.300 -0.035 0.000 1.205 111 P CA -0.312 62.756 63.100 -0.053 0.000 0.771 111 P CB 0.787 32.438 31.700 -0.081 0.000 0.858 112 V N 2.526 122.440 119.914 -0.001 0.000 2.567 112 V HA 0.500 4.581 4.120 -0.064 0.000 0.289 112 V C 0.109 176.195 176.094 -0.014 0.000 1.049 112 V CA -0.628 61.697 62.300 0.043 0.000 0.969 112 V CB 1.000 32.902 31.823 0.132 0.000 0.995 112 V HN 0.764 nan 8.190 nan 0.000 0.471 113 A N 6.409 129.238 122.820 0.014 0.000 2.366 113 A HA 0.645 4.927 4.320 -0.064 0.000 0.272 113 A C -0.446 177.235 177.584 0.161 0.000 1.135 113 A CA -0.340 51.686 52.037 -0.018 0.000 0.804 113 A CB -0.016 18.987 19.000 0.006 0.000 1.064 113 A HN 0.662 nan 8.150 nan 0.000 0.499 114 F N 1.530 121.510 119.950 0.050 0.000 2.406 114 F HA 0.536 5.023 4.527 -0.067 0.000 0.327 114 F C 1.289 177.134 175.800 0.075 0.000 1.153 114 F CA -0.155 57.888 58.000 0.072 0.000 1.218 114 F CB 1.016 40.063 39.000 0.078 0.000 1.215 114 F HN 0.769 nan 8.300 nan 0.000 0.570 115 S N -0.447 115.418 115.700 0.275 0.000 2.790 115 S HA 0.331 4.762 4.470 -0.064 0.000 0.292 115 S C 0.126 174.707 174.600 -0.032 0.000 1.197 115 S CA -0.721 57.552 58.200 0.122 0.000 0.851 115 S CB 1.147 64.439 63.200 0.154 0.000 1.217 115 S HN 0.339 nan 8.310 nan 0.000 0.526 116 D N 0.001 120.235 120.400 -0.277 0.000 2.265 116 D HA 0.018 4.619 4.640 -0.064 0.000 0.208 116 D C 0.728 176.657 176.300 -0.618 0.000 0.977 116 D CA 1.615 55.272 54.000 -0.573 0.000 0.871 116 D CB -0.279 39.945 40.800 -0.961 0.000 0.925 116 D HN 0.606 nan 8.370 nan 0.000 0.485 117 Y N -0.906 119.375 120.300 -0.030 0.000 2.445 117 Y HA 0.372 4.903 4.550 -0.032 0.000 0.247 117 Y C 0.637 176.512 175.900 -0.041 0.000 1.129 117 Y CA -0.250 57.814 58.100 -0.060 0.000 1.251 117 Y CB 0.897 39.331 38.460 -0.043 0.000 1.176 117 Y HN -0.197 nan 8.280 nan 0.000 0.522 118 I N 0.622 121.260 120.570 0.114 0.000 2.476 118 I HA 0.341 4.473 4.170 -0.064 0.000 0.281 118 I C -1.288 174.864 176.117 0.057 0.000 1.040 118 I CA -0.465 60.906 61.300 0.119 0.000 1.094 118 I CB 1.446 39.569 38.000 0.205 0.000 1.219 118 I HN 0.066 nan 8.210 nan 0.000 0.450 119 H N 7.127 126.087 119.070 -0.184 0.000 3.085 119 H HA 0.434 4.951 4.556 -0.066 0.000 0.356 119 H C -2.936 172.287 175.328 -0.175 0.000 1.178 119 H CA -1.069 54.743 56.048 -0.394 0.000 1.214 119 H CB 3.109 32.749 29.762 -0.204 0.000 1.881 119 H HN 0.200 nan 8.280 nan 0.000 0.538 120 P HA 0.110 nan 4.420 nan 0.000 0.277 120 P C -0.603 176.734 177.300 0.063 0.000 1.240 120 P CA -0.358 62.651 63.100 -0.151 0.000 0.798 120 P CB 1.513 33.069 31.700 -0.239 0.000 0.979 121 V N 2.377 122.250 119.914 -0.068 0.000 2.904 121 V HA 0.225 4.307 4.120 -0.064 0.000 0.305 121 V C -0.104 175.788 176.094 -0.337 0.000 1.067 121 V CA -0.366 61.605 62.300 -0.547 0.000 1.044 121 V CB 1.094 32.251 31.823 -1.109 0.000 1.050 121 V HN 0.679 nan 8.190 nan 0.000 0.475 122 C N 5.250 124.291 119.300 -0.432 0.000 2.459 122 C HA 0.515 4.936 4.460 -0.064 0.000 0.374 122 C C 0.156 175.069 174.990 -0.129 0.000 1.241 122 C CA -0.863 57.950 59.018 -0.342 0.000 2.352 122 C CB 0.079 27.365 27.740 -0.757 0.000 2.490 122 C HN 0.711 nan 8.230 nan 0.000 0.583 123 L N 4.220 125.470 121.223 0.044 0.000 2.322 123 L HA 0.432 4.734 4.340 -0.064 0.000 0.279 123 L C -1.935 175.152 176.870 0.362 0.000 1.036 123 L CA -1.458 53.495 54.840 0.187 0.000 0.807 123 L CB 1.193 43.336 42.059 0.139 0.000 1.226 123 L HN 0.433 nan 8.230 nan 0.000 0.433 124 P HA 0.084 nan 4.420 nan 0.000 0.271 124 P C -1.406 176.030 177.300 0.226 0.000 1.218 124 P CA -0.421 62.813 63.100 0.223 0.000 0.780 124 P CB 0.613 32.378 31.700 0.108 0.000 0.901 125 D N 0.369 120.794 120.400 0.041 0.000 2.348 125 D HA 0.168 4.770 4.640 -0.064 0.000 0.249 125 D C 1.434 177.510 176.300 -0.372 0.000 1.110 125 D CA -0.837 53.163 54.000 0.001 0.000 0.967 125 D CB 0.928 41.720 40.800 -0.013 0.000 1.139 125 D HN 0.231 nan 8.370 nan 0.000 0.466 126 R N -0.097 120.129 120.500 -0.457 0.000 2.117 126 R HA -0.230 4.071 4.340 -0.064 0.000 0.243 126 R C 1.189 177.153 176.300 -0.561 0.000 1.143 126 R CA 1.631 57.187 56.100 -0.907 0.000 0.968 126 R CB -0.028 30.106 30.300 -0.276 0.000 0.863 126 R HN 0.548 nan 8.270 nan 0.000 0.444 127 E N -0.197 119.809 120.200 -0.323 0.000 2.072 127 E HA -0.018 4.293 4.350 -0.064 0.000 0.190 127 E C 0.291 176.721 176.600 -0.283 0.000 0.982 127 E CA 0.996 57.249 56.400 -0.245 0.000 0.803 127 E CB -0.109 29.496 29.700 -0.158 0.000 0.755 127 E HN 0.146 nan 8.360 nan 0.000 0.453 128 T N 1.682 116.030 114.554 -0.344 0.000 2.829 128 T HA 0.136 4.448 4.350 -0.064 0.000 0.293 128 T C 0.905 175.380 174.700 -0.374 0.000 0.970 128 T CA 0.533 62.386 62.100 -0.412 0.000 1.168 128 T CB 0.151 68.602 68.868 -0.696 0.000 0.911 128 T HN 0.216 nan 8.240 nan 0.000 0.535 129 L N 1.227 122.342 121.223 -0.179 0.000 2.299 129 L HA -0.142 4.160 4.340 -0.064 0.000 0.474 129 L C 0.440 177.161 176.870 -0.247 0.000 0.727 129 L CA 0.472 55.251 54.840 -0.101 0.000 2.891 129 L CB -1.054 40.953 42.059 -0.086 0.000 0.888 129 L HN 0.537 nan 8.230 nan 0.000 0.680 130 L N 2.762 123.784 121.223 -0.334 0.000 2.399 130 L HA 0.246 4.547 4.340 -0.064 0.000 0.257 130 L C 0.250 176.863 176.870 -0.430 0.000 1.236 130 L CA 0.502 55.090 54.840 -0.420 0.000 1.144 130 L CB 0.139 41.936 42.059 -0.438 0.000 1.379 130 L HN 0.206 nan 8.230 nan 0.000 0.414 131 Q N 1.395 120.869 119.800 -0.543 0.000 2.375 131 Q HA 0.594 4.895 4.340 -0.064 0.000 0.271 131 Q C -0.281 175.493 176.000 -0.377 0.000 1.074 131 Q CA -0.889 54.570 55.803 -0.573 0.000 0.808 131 Q CB 2.864 31.000 28.738 -1.002 0.000 1.327 131 Q HN 0.535 nan 8.270 nan 0.000 0.441 132 A N 0.854 123.535 122.820 -0.231 0.000 2.567 132 A HA 0.364 4.645 4.320 -0.064 0.000 0.240 132 A C 1.261 178.838 177.584 -0.013 0.000 1.053 132 A CA 1.318 53.283 52.037 -0.119 0.000 0.755 132 A CB -0.692 18.250 19.000 -0.097 0.000 0.978 132 A HN 1.101 nan 8.150 nan 0.000 0.507 133 G N 0.785 109.606 108.800 0.035 0.000 2.268 133 G HA2 -0.245 3.676 3.960 -0.064 0.000 0.240 133 G HA3 -0.245 3.676 3.960 -0.064 0.000 0.240 133 G C 0.139 175.155 174.900 0.194 0.000 1.010 133 G CA 0.430 45.592 45.100 0.105 0.000 0.618 133 G HN 0.828 nan 8.290 nan 0.000 0.516 134 Y N 2.132 122.393 120.300 -0.064 0.000 2.425 134 Y HA 0.513 5.024 4.550 -0.064 0.000 0.331 134 Y C 1.218 177.096 175.900 -0.036 0.000 1.157 134 Y CA -0.407 57.658 58.100 -0.059 0.000 1.372 134 Y CB 0.632 39.042 38.460 -0.083 0.000 1.253 134 Y HN 0.123 nan 8.280 nan 0.000 0.536 135 K N 1.886 122.320 120.400 0.057 0.000 2.130 135 K HA 0.639 4.920 4.320 -0.064 0.000 0.268 135 K C 0.315 176.896 176.600 -0.031 0.000 0.983 135 K CA -0.553 55.746 56.287 0.021 0.000 0.893 135 K CB 1.476 33.966 32.500 -0.017 0.000 1.066 135 K HN 0.864 nan 8.250 nan 0.000 0.450 136 G N 1.066 109.760 108.800 -0.177 0.000 2.932 136 G HA2 0.536 4.458 3.960 -0.064 0.000 0.283 136 G HA3 0.536 4.458 3.960 -0.064 0.000 0.283 136 G C -1.328 173.185 174.900 -0.644 0.000 1.336 136 G CA -0.610 44.067 45.100 -0.705 0.000 1.056 136 G HN 0.512 nan 8.290 nan 0.000 0.522 137 R N -0.648 119.453 120.500 -0.664 0.000 2.561 137 R HA 0.605 4.907 4.340 -0.064 0.000 0.297 137 R C -1.610 174.531 176.300 -0.265 0.000 0.969 137 R CA -0.421 55.510 56.100 -0.282 0.000 0.879 137 R CB 2.113 32.388 30.300 -0.042 0.000 1.178 137 R HN 0.339 nan 8.270 nan 0.000 0.445 138 V N 2.943 122.799 119.914 -0.098 0.000 2.628 138 V HA 0.574 4.655 4.120 -0.064 0.000 0.306 138 V C -0.262 175.840 176.094 0.014 0.000 1.045 138 V CA -0.654 61.671 62.300 0.042 0.000 0.905 138 V CB 1.954 33.894 31.823 0.196 0.000 0.997 138 V HN 0.993 nan 8.190 nan 0.000 0.436 139 T N 0.282 114.838 114.554 0.004 0.000 2.909 139 T HA 0.947 5.259 4.350 -0.064 0.000 0.299 139 T C -0.221 174.387 174.700 -0.154 0.000 1.073 139 T CA -0.368 61.666 62.100 -0.111 0.000 0.999 139 T CB 2.103 70.867 68.868 -0.172 0.000 1.098 139 T HN 1.426 nan 8.240 nan 0.000 0.477 140 G N -0.115 108.505 108.800 -0.300 0.000 2.368 140 G HA2 0.422 4.343 3.960 -0.064 0.000 0.293 140 G HA3 0.422 4.343 3.960 -0.064 0.000 0.293 140 G C -1.268 173.429 174.900 -0.338 0.000 1.467 140 G CA -0.882 44.046 45.100 -0.286 0.000 0.804 140 G HN 0.677 nan 8.290 nan 0.000 0.535 141 W N 1.239 122.562 121.300 0.039 0.000 3.194 141 W HA 0.395 5.019 4.660 -0.061 0.000 0.408 141 W C 0.981 177.522 176.519 0.038 0.000 1.072 141 W CA -0.173 57.186 57.345 0.024 0.000 1.953 141 W CB 0.816 30.288 29.460 0.021 0.000 1.091 141 W HN 0.779 nan 8.180 nan 0.000 0.699 142 G N 1.279 110.198 108.800 0.198 0.000 2.563 142 G HA2 0.046 3.968 3.960 -0.064 0.000 0.283 142 G HA3 0.046 3.968 3.960 -0.064 0.000 0.283 142 G C 0.315 175.284 174.900 0.116 0.000 1.309 142 G CA -0.611 44.583 45.100 0.156 0.000 1.022 142 G HN -0.095 nan 8.290 nan 0.000 0.501 143 N N -0.400 118.358 118.700 0.097 0.000 2.293 143 N HA -0.059 4.643 4.740 -0.064 0.000 0.253 143 N C 1.361 176.910 175.510 0.065 0.000 1.248 143 N CA 0.063 53.158 53.050 0.076 0.000 0.845 143 N CB 0.941 39.468 38.487 0.066 0.000 1.073 143 N HN 0.336 nan 8.380 nan 0.000 0.464 144 L N 0.122 121.378 121.223 0.055 0.000 2.478 144 L HA 0.015 4.317 4.340 -0.064 0.000 0.223 144 L C 1.171 178.066 176.870 0.041 0.000 1.140 144 L CA 0.706 55.573 54.840 0.045 0.000 0.842 144 L CB -0.527 41.555 42.059 0.039 0.000 0.953 144 L HN 0.666 nan 8.230 nan 0.000 0.452 145 K N 0.108 120.534 120.400 0.043 0.000 2.607 145 K HA 0.402 4.683 4.320 -0.064 0.000 0.287 145 K C -0.599 176.024 176.600 0.039 0.000 0.996 145 K CA -0.703 55.606 56.287 0.038 0.000 0.876 145 K CB 1.027 33.545 32.500 0.031 0.000 1.496 145 K HN -0.022 nan 8.250 nan 0.000 0.415 151 Q N 1.295 121.125 119.800 0.050 0.000 2.309 151 Q HA 0.572 4.874 4.340 -0.064 0.000 0.264 151 Q C -2.672 173.369 176.000 0.068 0.000 1.008 151 Q CA -1.896 53.947 55.803 0.067 0.000 0.853 151 Q CB 2.699 31.479 28.738 0.070 0.000 1.314 151 Q HN 0.414 nan 8.270 nan 0.000 0.448 152 P HA 0.094 nan 4.420 nan 0.000 0.277 152 P C -0.146 177.203 177.300 0.081 0.000 1.240 152 P CA -0.290 62.855 63.100 0.075 0.000 0.798 152 P CB 1.409 33.157 31.700 0.080 0.000 0.979 153 S N -0.136 115.592 115.700 0.047 0.000 2.406 153 S HA 0.043 4.475 4.470 -0.064 0.000 0.228 153 S C 1.061 175.678 174.600 0.027 0.000 1.020 153 S CA 0.687 58.907 58.200 0.032 0.000 0.965 153 S CB -0.311 62.899 63.200 0.018 0.000 0.798 153 S HN 0.565 nan 8.310 nan 0.000 0.488 154 V N -1.184 118.731 119.914 0.002 0.000 3.130 154 V HA 0.667 4.748 4.120 -0.064 0.000 0.310 154 V C -0.508 175.531 176.094 -0.092 0.000 1.158 154 V CA -1.603 60.625 62.300 -0.120 0.000 1.029 154 V CB 1.269 32.804 31.823 -0.480 0.000 1.057 154 V HN 0.078 nan 8.190 nan 0.000 0.436 155 L N 2.633 123.713 121.223 -0.239 0.000 2.559 155 L HA 0.252 4.554 4.340 -0.064 0.000 0.282 155 L C 0.219 176.887 176.870 -0.336 0.000 1.232 155 L CA 1.256 55.738 54.840 -0.596 0.000 0.885 155 L CB -0.002 41.670 42.059 -0.646 0.000 1.131 155 L HN 0.845 nan 8.230 nan 0.000 0.498 156 Q N 3.867 123.478 119.800 -0.316 0.000 2.257 156 Q HA 0.587 4.888 4.340 -0.064 0.000 0.262 156 Q C -1.077 174.832 176.000 -0.152 0.000 0.997 156 Q CA -0.559 55.147 55.803 -0.162 0.000 0.873 156 Q CB 2.326 31.011 28.738 -0.089 0.000 1.312 156 Q HN 0.568 nan 8.270 nan 0.000 0.450 157 V N 1.313 121.175 119.914 -0.086 0.000 2.789 157 V HA 0.780 4.862 4.120 -0.064 0.000 0.311 157 V C -1.472 174.612 176.094 -0.018 0.000 1.073 157 V CA -0.669 61.590 62.300 -0.068 0.000 0.921 157 V CB 2.267 34.045 31.823 -0.074 0.000 1.009 157 V HN 0.540 nan 8.190 nan 0.000 0.426 158 V N 5.823 125.739 119.914 0.003 0.000 2.932 158 V HA 0.666 4.748 4.120 -0.064 0.000 0.307 158 V C -1.308 174.807 176.094 0.036 0.000 1.147 158 V CA -0.677 61.649 62.300 0.044 0.000 0.951 158 V CB 2.685 34.553 31.823 0.076 0.000 1.031 158 V HN 0.997 nan 8.190 nan 0.000 0.426 159 N N 5.678 124.416 118.700 0.065 0.000 2.400 159 N HA 0.732 5.433 4.740 -0.064 0.000 0.288 159 N C -1.243 174.303 175.510 0.060 0.000 1.024 159 N CA -0.193 52.879 53.050 0.036 0.000 0.894 159 N CB 1.914 40.434 38.487 0.055 0.000 1.173 159 N HN 0.601 nan 8.380 nan 0.000 0.487 160 L N 2.603 123.812 121.223 -0.022 0.000 2.431 160 L HA 0.521 4.822 4.340 -0.064 0.000 0.266 160 L C -2.457 174.359 176.870 -0.090 0.000 0.978 160 L CA -1.862 52.918 54.840 -0.099 0.000 0.822 160 L CB 3.263 45.353 42.059 0.052 0.000 1.310 160 L HN 0.256 nan 8.230 nan 0.000 0.409 161 P HA 0.257 nan 4.420 nan 0.000 0.285 161 P C -0.350 176.927 177.300 -0.039 0.000 1.259 161 P CA -0.276 62.756 63.100 -0.113 0.000 0.794 161 P CB 1.157 32.735 31.700 -0.202 0.000 0.940 162 I N 2.213 122.794 120.570 0.019 0.000 2.752 162 I HA 0.018 4.150 4.170 -0.064 0.000 0.287 162 I C 0.719 176.767 176.117 -0.115 0.000 1.188 162 I CA 0.178 61.440 61.300 -0.062 0.000 1.427 162 I CB 0.385 38.297 38.000 -0.146 0.000 1.365 162 I HN 0.073 nan 8.210 nan 0.000 0.585 163 V N 5.471 125.279 119.914 -0.176 0.000 2.630 163 V HA 0.194 4.275 4.120 -0.064 0.000 0.305 163 V C 0.070 176.040 176.094 -0.207 0.000 1.046 163 V CA -0.828 61.320 62.300 -0.252 0.000 0.934 163 V CB 1.742 33.255 31.823 -0.517 0.000 1.003 163 V HN 0.648 nan 8.190 nan 0.000 0.451 164 E N 1.637 121.734 120.200 -0.172 0.000 2.452 164 E HA 0.037 4.349 4.350 -0.064 0.000 0.261 164 E C 1.222 177.757 176.600 -0.107 0.000 0.987 164 E CA 0.255 56.584 56.400 -0.119 0.000 0.926 164 E CB 0.430 30.078 29.700 -0.086 0.000 0.934 164 E HN 0.507 nan 8.360 nan 0.000 0.452 165 R N 4.574 125.038 120.500 -0.059 0.000 2.117 165 R HA -0.145 4.157 4.340 -0.064 0.000 0.243 165 R C -0.934 175.366 176.300 0.000 0.000 1.143 165 R CA 1.681 57.773 56.100 -0.013 0.000 0.968 165 R CB -0.656 29.654 30.300 0.016 0.000 0.863 165 R HN 0.458 nan 8.270 nan 0.000 0.444 166 P HA -0.053 nan 4.420 nan 0.000 0.219 166 P C 1.240 178.546 177.300 0.010 0.000 1.150 166 P CA 0.782 63.889 63.100 0.012 0.000 0.814 166 P CB 0.085 31.790 31.700 0.007 0.000 0.787 167 V N -0.453 119.439 119.914 -0.036 0.000 2.358 167 V HA -0.252 3.830 4.120 -0.064 0.000 0.246 167 V C 2.567 178.624 176.094 -0.063 0.000 1.047 167 V CA 1.866 64.131 62.300 -0.058 0.000 1.035 167 V CB -1.527 30.207 31.823 -0.148 0.000 0.658 167 V HN 0.184 nan 8.190 nan 0.000 0.452 168 c N 0.060 118.588 118.600 -0.120 0.000 2.413 168 c HA -0.194 4.337 4.570 -0.064 0.000 0.277 168 c C 2.786 177.019 174.090 0.238 0.000 1.228 168 c CA 1.206 57.530 56.329 -0.009 0.000 1.731 168 c CB -1.020 41.466 42.510 -0.040 0.000 2.042 168 c HN 0.535 nan 8.230 nan 0.000 0.468 169 K N 0.459 120.963 120.400 0.173 0.000 2.057 169 K HA -0.145 4.137 4.320 -0.064 0.000 0.207 169 K C 1.310 178.002 176.600 0.153 0.000 1.049 169 K CA 1.560 57.951 56.287 0.174 0.000 0.931 169 K CB -0.314 32.255 32.500 0.114 0.000 0.714 169 K HN 0.447 nan 8.250 nan 0.000 0.440 170 D N 0.056 120.531 120.400 0.125 0.000 2.378 170 D HA -0.063 4.539 4.640 -0.064 0.000 0.227 170 D C 1.558 177.948 176.300 0.150 0.000 1.012 170 D CA 0.706 54.775 54.000 0.114 0.000 0.905 170 D CB 0.117 40.970 40.800 0.088 0.000 0.895 170 D HN 0.176 nan 8.370 nan 0.000 0.532 171 S N -1.655 114.176 115.700 0.218 0.000 2.548 171 S HA 0.068 4.500 4.470 -0.064 0.000 0.215 171 S C 0.873 175.614 174.600 0.235 0.000 0.976 171 S CA -0.129 58.231 58.200 0.267 0.000 0.908 171 S CB 0.497 63.966 63.200 0.449 0.000 0.781 171 S HN 0.066 nan 8.310 nan 0.000 0.519 172 T N 0.026 114.705 114.554 0.208 0.000 2.868 172 T HA 0.472 4.783 4.350 -0.064 0.000 0.306 172 T C -0.070 174.691 174.700 0.102 0.000 1.224 172 T CA -0.819 61.385 62.100 0.173 0.000 1.012 172 T CB 1.576 70.588 68.868 0.240 0.000 1.221 172 T HN 0.140 nan 8.240 nan 0.000 0.499 173 R N 1.360 121.894 120.500 0.057 0.000 2.276 173 R HA 0.264 4.565 4.340 -0.064 0.000 0.196 173 R C 0.680 176.964 176.300 -0.027 0.000 0.961 173 R CA 0.025 56.134 56.100 0.014 0.000 1.024 173 R CB 0.071 30.370 30.300 -0.001 0.000 0.940 173 R HN 0.473 nan 8.270 nan 0.000 0.480 174 I N 2.031 122.570 120.570 -0.053 0.000 2.634 174 I HA 0.011 4.142 4.170 -0.064 0.000 0.284 174 I C 0.838 176.903 176.117 -0.088 0.000 1.124 174 I CA -0.138 61.070 61.300 -0.153 0.000 1.417 174 I CB 0.382 38.161 38.000 -0.368 0.000 1.396 174 I HN 0.032 nan 8.210 nan 0.000 0.571 175 R N 5.580 126.016 120.500 -0.108 0.000 2.351 175 R HA 0.218 4.519 4.340 -0.064 0.000 0.318 175 R C -0.656 175.632 176.300 -0.021 0.000 1.055 175 R CA -0.445 55.624 56.100 -0.052 0.000 0.968 175 R CB 0.319 30.578 30.300 -0.067 0.000 0.974 175 R HN 0.354 nan 8.270 nan 0.000 0.439 176 I N 4.054 124.656 120.570 0.053 0.000 2.440 176 I HA 0.178 4.309 4.170 -0.064 0.000 0.294 176 I C 1.017 177.200 176.117 0.109 0.000 0.995 176 I CA -0.144 61.235 61.300 0.132 0.000 1.306 176 I CB 1.264 39.400 38.000 0.228 0.000 1.407 176 I HN 0.755 nan 8.210 nan 0.000 0.501 177 T N 0.092 114.723 114.554 0.128 0.000 2.927 177 T HA 0.380 4.692 4.350 -0.064 0.000 0.286 177 T C 0.531 175.302 174.700 0.119 0.000 1.040 177 T CA -0.610 61.544 62.100 0.090 0.000 1.010 177 T CB 1.568 70.466 68.868 0.050 0.000 1.177 177 T HN 0.408 nan 8.240 nan 0.000 0.546 178 D N 0.381 120.825 120.400 0.072 0.000 2.310 178 D HA -0.009 4.592 4.640 -0.064 0.000 0.212 178 D C 1.109 177.445 176.300 0.060 0.000 0.965 178 D CA 0.648 54.685 54.000 0.062 0.000 0.879 178 D CB -0.138 40.665 40.800 0.006 0.000 0.921 178 D HN 0.465 nan 8.370 nan 0.000 0.510 179 N N -0.076 118.667 118.700 0.071 0.000 2.370 179 N HA 0.083 4.784 4.740 -0.064 0.000 0.198 179 N C 0.127 175.770 175.510 0.222 0.000 1.156 179 N CA 0.228 53.330 53.050 0.087 0.000 0.839 179 N CB 0.498 38.995 38.487 0.016 0.000 0.989 179 N HN 0.286 nan 8.380 nan 0.000 0.468 180 M N 0.059 119.823 119.600 0.274 0.000 2.572 180 M HA 0.485 4.927 4.480 -0.064 0.000 0.299 180 M C -1.014 175.495 176.300 0.347 0.000 1.205 180 M CA -1.085 54.383 55.300 0.279 0.000 0.876 180 M CB 2.460 35.264 32.600 0.340 0.000 1.728 180 M HN -0.064 nan 8.290 nan 0.000 0.458 181 F N -0.085 119.934 119.950 0.116 0.000 2.629 181 F HA 0.921 5.409 4.527 -0.065 0.000 0.316 181 F C -1.004 174.660 175.800 -0.225 0.000 1.081 181 F CA -1.458 56.510 58.000 -0.054 0.000 0.954 181 F CB 0.925 39.824 39.000 -0.169 0.000 1.337 181 F HN 0.860 nan 8.300 nan 0.000 0.474 182 c N 1.671 120.144 118.600 -0.212 0.000 2.779 182 c HA 1.023 5.555 4.570 -0.064 0.000 0.314 182 c C -0.665 173.301 174.090 -0.208 0.000 1.231 182 c CA -0.091 55.897 56.329 -0.568 0.000 1.652 182 c CB 0.810 42.524 42.510 -1.327 0.000 2.198 182 c HN 1.593 nan 8.230 nan 0.000 0.483 183 A N 1.556 124.315 122.820 -0.102 0.000 2.488 183 A HA 0.714 4.996 4.320 -0.064 0.000 0.298 183 A C -1.531 176.146 177.584 0.156 0.000 1.044 183 A CA -0.407 51.638 52.037 0.013 0.000 0.693 183 A CB 0.606 19.605 19.000 -0.003 0.000 1.272 183 A HN 0.898 nan 8.150 nan 0.000 0.402 184 Y N 1.217 121.638 120.300 0.202 0.000 2.336 184 Y HA 0.257 4.768 4.550 -0.065 0.000 0.331 184 Y C 1.464 177.486 175.900 0.203 0.000 1.211 184 Y CA 0.333 58.535 58.100 0.171 0.000 1.346 184 Y CB 1.119 39.634 38.460 0.092 0.000 1.271 184 Y HN 0.755 nan 8.280 nan 0.000 0.538 185 K N 1.175 121.800 120.400 0.374 0.000 2.418 185 K HA -0.013 4.269 4.320 -0.064 0.000 0.195 185 K C -0.031 176.668 176.600 0.165 0.000 1.035 185 K CA 0.109 56.566 56.287 0.283 0.000 1.003 185 K CB -0.129 32.520 32.500 0.249 0.000 0.793 185 K HN 0.615 nan 8.250 nan 0.000 0.494 186 K N 0.968 121.152 120.400 -0.359 0.000 2.309 186 K HA -0.275 4.006 4.320 -0.064 0.000 0.278 186 K C -0.510 175.853 176.600 -0.395 0.000 1.430 186 K CA 1.003 56.969 56.287 -0.535 0.000 1.240 186 K CB -0.190 31.670 32.500 -1.068 0.000 0.662 186 K HN 0.048 nan 8.250 nan 0.000 0.388 187 R N 0.276 120.676 120.500 -0.168 0.000 2.950 187 R HA 0.810 5.111 4.340 -0.064 0.000 0.253 187 R C -0.388 176.031 176.300 0.197 0.000 1.168 187 R CA -0.864 55.273 56.100 0.061 0.000 1.014 187 R CB 2.313 32.627 30.300 0.023 0.000 1.228 187 R HN 1.072 nan 8.270 nan 0.000 0.487 188 G N 0.880 109.785 108.800 0.176 0.000 2.326 188 G HA2 0.237 4.158 3.960 -0.064 0.000 0.478 188 G HA3 0.237 4.158 3.960 -0.064 0.000 0.478 188 G C -2.058 172.932 174.900 0.151 0.000 1.551 188 G CA -0.682 44.517 45.100 0.166 0.000 0.946 188 G HN 0.556 nan 8.290 nan 0.000 0.671 189 D N -0.637 119.837 120.400 0.124 0.000 2.694 189 D HA 0.718 5.319 4.640 -0.064 0.000 0.260 189 D C 0.308 176.680 176.300 0.119 0.000 1.250 189 D CA 0.629 54.702 54.000 0.123 0.000 0.763 189 D CB 1.622 42.470 40.800 0.080 0.000 1.311 189 D HN 1.231 nan 8.370 nan 0.000 0.420 190 A N 0.319 123.218 122.820 0.131 0.000 2.366 190 A HA 0.610 4.892 4.320 -0.064 0.000 0.249 190 A C 0.211 177.842 177.584 0.078 0.000 1.084 190 A CA -0.098 52.004 52.037 0.109 0.000 0.794 190 A CB 0.443 19.508 19.000 0.109 0.000 1.034 190 A HN 0.652 nan 8.150 nan 0.000 0.491 191 c N -0.377 118.272 118.600 0.083 0.000 3.321 191 c HA 0.549 5.080 4.570 -0.064 0.000 0.363 191 c C -0.102 174.044 174.090 0.093 0.000 1.705 191 c CA -0.540 55.835 56.329 0.078 0.000 1.298 191 c CB 1.110 43.661 42.510 0.070 0.000 2.086 191 c HN 0.965 nan 8.230 nan 0.000 0.438 192 E N 0.039 120.294 120.200 0.091 0.000 2.415 192 E HA 0.366 4.678 4.350 -0.064 0.000 0.263 192 E C 0.930 177.599 176.600 0.115 0.000 0.995 192 E CA 1.589 58.051 56.400 0.103 0.000 0.915 192 E CB 0.542 30.294 29.700 0.087 0.000 0.951 192 E HN 1.340 nan 8.360 nan 0.000 0.449 193 G N 5.075 113.955 108.800 0.133 0.000 2.284 193 G HA2 -0.226 3.696 3.960 -0.064 0.000 0.216 193 G HA3 -0.226 3.696 3.960 -0.064 0.000 0.216 193 G C 0.703 175.707 174.900 0.173 0.000 1.009 193 G CA 0.284 45.474 45.100 0.149 0.000 0.625 193 G HN 0.602 nan 8.290 nan 0.000 0.501 194 D N 1.160 121.652 120.400 0.153 0.000 2.305 194 D HA 0.191 4.792 4.640 -0.064 0.000 0.206 194 D C 1.406 177.798 176.300 0.154 0.000 0.974 194 D CA 0.807 54.895 54.000 0.147 0.000 0.871 194 D CB -0.030 40.843 40.800 0.122 0.000 0.947 194 D HN 0.346 nan 8.370 nan 0.000 0.516 195 S N -0.305 115.494 115.700 0.165 0.000 2.817 195 S HA 0.166 4.598 4.470 -0.064 0.000 0.333 195 S C 1.555 176.216 174.600 0.102 0.000 1.227 195 S CA 1.055 59.362 58.200 0.178 0.000 1.027 195 S CB 0.393 63.737 63.200 0.241 0.000 0.732 195 S HN 0.530 nan 8.310 nan 0.000 0.499 196 G N 2.344 111.200 108.800 0.093 0.000 2.225 196 G HA2 -0.187 3.734 3.960 -0.064 0.000 0.254 196 G HA3 -0.187 3.734 3.960 -0.064 0.000 0.254 196 G C 0.408 175.396 174.900 0.147 0.000 0.988 196 G CA 0.064 45.209 45.100 0.075 0.000 0.625 196 G HN 1.149 nan 8.290 nan 0.000 0.527 197 G N 0.512 109.414 108.800 0.170 0.000 2.580 197 G HA2 0.645 4.567 3.960 -0.064 0.000 0.278 197 G HA3 0.645 4.567 3.960 -0.064 0.000 0.278 197 G C -2.188 172.849 174.900 0.228 0.000 1.212 197 G CA -0.431 44.781 45.100 0.187 0.000 0.939 197 G HN 0.320 nan 8.290 nan 0.000 0.513 198 P HA 0.300 nan 4.420 nan 0.000 0.286 198 P C -1.416 176.058 177.300 0.290 0.000 1.261 198 P CA -0.556 62.698 63.100 0.257 0.000 0.821 198 P CB 1.529 33.366 31.700 0.227 0.000 1.013 199 F N 4.667 124.711 119.950 0.156 0.000 2.388 199 F HA 0.408 4.897 4.527 -0.064 0.000 0.358 199 F C -0.508 175.363 175.800 0.118 0.000 1.122 199 F CA -0.560 57.486 58.000 0.078 0.000 1.056 199 F CB 0.736 39.678 39.000 -0.096 0.000 1.155 199 F HN 0.168 nan 8.300 nan 0.000 0.461 200 V N 4.496 124.357 119.914 -0.088 0.000 2.919 200 V HA 0.723 4.805 4.120 -0.064 0.000 0.316 200 V C -0.714 175.423 176.094 0.072 0.000 1.077 200 V CA -0.982 61.378 62.300 0.101 0.000 0.977 200 V CB 2.069 34.022 31.823 0.217 0.000 1.039 200 V HN 0.838 nan 8.190 nan 0.000 0.441 201 M N 2.432 122.149 119.600 0.194 0.000 2.501 201 M HA 0.533 4.974 4.480 -0.064 0.000 0.293 201 M C -0.898 175.341 176.300 -0.102 0.000 1.192 201 M CA -0.566 54.765 55.300 0.052 0.000 0.886 201 M CB 2.819 35.435 32.600 0.025 0.000 1.710 201 M HN 0.784 nan 8.290 nan 0.000 0.457 202 K N 1.353 121.439 120.400 -0.523 0.000 2.264 202 K HA 0.351 4.633 4.320 -0.064 0.000 0.277 202 K C 0.231 176.599 176.600 -0.388 0.000 1.067 202 K CA -0.123 55.644 56.287 -0.867 0.000 0.900 202 K CB 1.431 32.979 32.500 -1.587 0.000 1.124 202 K HN 0.765 nan 8.250 nan 0.000 0.469 203 S N 3.909 119.502 115.700 -0.177 0.000 2.154 203 S HA -0.180 4.251 4.470 -0.064 0.000 0.154 203 S C 0.917 175.434 174.600 -0.138 0.000 1.392 203 S CA 1.382 59.519 58.200 -0.104 0.000 2.418 203 S CB -0.412 62.803 63.200 0.025 0.000 0.325 203 S HN 1.029 nan 8.310 nan 0.000 0.348 204 N N 0.482 119.177 118.700 -0.008 0.000 2.231 204 N HA -0.391 4.311 4.740 -0.064 0.000 0.232 204 N C -0.129 175.379 175.510 -0.002 0.000 1.357 204 N CA 1.303 54.361 53.050 0.013 0.000 0.795 204 N CB -1.932 36.589 38.487 0.057 0.000 1.266 204 N HN 0.750 nan 8.380 nan 0.000 0.616 205 N N -1.422 117.252 118.700 -0.044 0.000 2.725 205 N HA -0.200 4.502 4.740 -0.064 0.000 0.249 205 N C -0.908 174.538 175.510 -0.106 0.000 1.103 205 N CA 1.033 54.025 53.050 -0.097 0.000 0.707 205 N CB -0.556 37.896 38.487 -0.058 0.000 1.043 205 N HN 0.537 nan 8.380 nan 0.000 0.553 206 R N -0.520 119.931 120.500 -0.081 0.000 2.604 206 R HA 0.392 4.694 4.340 -0.064 0.000 0.287 206 R C -0.698 175.477 176.300 -0.209 0.000 0.970 206 R CA -0.612 55.425 56.100 -0.105 0.000 0.946 206 R CB 0.875 31.079 30.300 -0.160 0.000 1.127 206 R HN 0.108 nan 8.270 nan 0.000 0.473 207 W N 1.824 123.007 121.300 -0.194 0.000 2.316 207 W HA 0.256 4.881 4.660 -0.058 0.000 0.311 207 W C -0.418 175.777 176.519 -0.540 0.000 1.217 207 W CA 0.117 57.312 57.345 -0.251 0.000 1.199 207 W CB 0.482 29.778 29.460 -0.274 0.000 1.202 207 W HN 0.397 nan 8.180 nan 0.000 0.528 208 Y N 1.355 121.646 120.300 -0.015 0.000 2.393 208 Y HA 0.207 4.719 4.550 -0.063 0.000 0.341 208 Y C 0.174 176.056 175.900 -0.030 0.000 0.988 208 Y CA -1.279 56.786 58.100 -0.057 0.000 1.078 208 Y CB 1.806 40.246 38.460 -0.033 0.000 1.203 208 Y HN 0.304 nan 8.280 nan 0.000 0.453 209 Q N 3.703 123.554 119.800 0.084 0.000 2.361 209 Q HA 0.201 4.503 4.340 -0.064 0.000 0.250 209 Q C 0.007 176.147 176.000 0.234 0.000 1.023 209 Q CA -0.369 55.508 55.803 0.123 0.000 0.915 209 Q CB 0.611 29.379 28.738 0.049 0.000 1.238 209 Q HN 0.769 nan 8.270 nan 0.000 0.451 210 M N 1.950 121.732 119.600 0.302 0.000 2.501 210 M HA 0.276 4.718 4.480 -0.064 0.000 0.261 210 M C 0.707 177.246 176.300 0.399 0.000 1.129 210 M CA 0.469 55.938 55.300 0.281 0.000 1.126 210 M CB 0.229 32.931 32.600 0.170 0.000 1.359 210 M HN 0.558 nan 8.290 nan 0.000 0.471 211 G N 0.538 109.624 108.800 0.478 0.000 2.672 211 G HA2 0.726 4.648 3.960 -0.064 0.000 0.292 211 G HA3 0.726 4.648 3.960 -0.064 0.000 0.292 211 G C -1.408 173.699 174.900 0.346 0.000 1.375 211 G CA -0.592 44.743 45.100 0.391 0.000 0.890 211 G HN 0.128 nan 8.290 nan 0.000 0.476 212 I N 0.812 121.550 120.570 0.280 0.000 2.433 212 I HA 0.253 4.385 4.170 -0.064 0.000 0.292 212 I C 0.085 176.359 176.117 0.261 0.000 1.001 212 I CA -1.090 60.372 61.300 0.269 0.000 1.119 212 I CB 2.269 40.389 38.000 0.201 0.000 1.289 212 I HN 0.103 nan 8.210 nan 0.000 0.438 213 V N 5.200 125.281 119.914 0.278 0.000 2.475 213 V HA -0.058 4.024 4.120 -0.064 0.000 0.292 213 V C 0.919 177.055 176.094 0.071 0.000 1.003 213 V CA 0.827 63.176 62.300 0.083 0.000 1.120 213 V CB 0.712 32.629 31.823 0.157 0.000 0.937 213 V HN 0.990 nan 8.190 nan 0.000 0.476 214 S N 5.334 120.983 115.700 -0.086 0.000 3.066 214 S HA 0.316 4.748 4.470 -0.064 0.000 0.235 214 S C -0.049 174.669 174.600 0.195 0.000 0.995 214 S CA -0.040 58.270 58.200 0.184 0.000 0.835 214 S CB 0.548 63.848 63.200 0.166 0.000 0.814 214 S HN 0.873 nan 8.310 nan 0.000 0.594 215 W N 0.003 121.239 121.300 -0.107 0.000 3.066 215 W HA 0.641 5.262 4.660 -0.065 0.000 0.330 215 W C -0.801 175.706 176.519 -0.020 0.000 1.253 215 W CA -0.711 56.569 57.345 -0.108 0.000 1.187 215 W CB 0.441 29.804 29.460 -0.161 0.000 1.434 215 W HN 0.480 nan 8.180 nan 0.000 0.572 216 G N 0.587 109.532 108.800 0.241 0.000 2.667 216 G HA2 0.391 4.312 3.960 -0.064 0.000 0.294 216 G HA3 0.391 4.312 3.960 -0.064 0.000 0.294 216 G C -2.122 172.925 174.900 0.246 0.000 1.467 216 G CA -0.783 44.408 45.100 0.152 0.000 0.852 216 G HN 0.684 nan 8.290 nan 0.000 0.521 220 c N 0.627 119.251 118.600 0.040 0.000 3.114 220 c HA 0.784 5.316 4.570 -0.064 0.000 0.215 220 c C 0.272 174.378 174.090 0.028 0.000 1.759 220 c CA -0.607 55.745 56.329 0.039 0.000 1.455 220 c CB -1.539 40.999 42.510 0.047 0.000 2.528 220 c HN 0.587 nan 8.230 nan 0.000 0.511 221 R N 0.354 120.840 120.500 -0.024 0.000 2.858 221 R HA 0.170 4.472 4.340 -0.064 0.000 0.252 221 R C -2.038 174.219 176.300 -0.072 0.000 1.063 221 R CA -0.674 55.408 56.100 -0.030 0.000 0.955 221 R CB 0.942 31.233 30.300 -0.014 0.000 1.259 221 R HN 0.204 nan 8.270 nan 0.000 0.477 222 D N 0.638 121.008 120.400 -0.050 0.000 2.455 222 D HA 0.198 4.800 4.640 -0.064 0.000 0.241 222 D C 1.420 177.666 176.300 -0.091 0.000 1.138 222 D CA 2.057 56.018 54.000 -0.065 0.000 0.877 222 D CB 0.904 41.691 40.800 -0.022 0.000 1.187 222 D HN 0.782 nan 8.370 nan 0.000 0.451 223 G N 1.836 110.541 108.800 -0.159 0.000 2.179 223 G HA2 -0.303 3.618 3.960 -0.064 0.000 0.260 223 G HA3 -0.303 3.618 3.960 -0.064 0.000 0.260 223 G C 0.340 175.108 174.900 -0.220 0.000 0.977 223 G CA 0.353 45.381 45.100 -0.121 0.000 0.641 223 G HN 0.500 nan 8.290 nan 0.000 0.533 224 K N -0.821 119.361 120.400 -0.364 0.000 2.221 224 K HA 0.766 5.048 4.320 -0.064 0.000 0.243 224 K C -0.908 175.280 176.600 -0.688 0.000 0.968 224 K CA -0.826 55.292 56.287 -0.281 0.000 0.846 224 K CB 1.465 33.927 32.500 -0.063 0.000 1.141 224 K HN 0.174 nan 8.250 nan 0.000 0.434 225 Y N -1.114 119.202 120.300 0.026 0.000 2.553 225 Y HA 0.417 4.928 4.550 -0.064 0.000 0.347 225 Y C 0.448 176.226 175.900 -0.204 0.000 1.019 225 Y CA -1.107 56.927 58.100 -0.111 0.000 1.032 225 Y CB 2.192 40.490 38.460 -0.270 0.000 1.284 225 Y HN 0.707 nan 8.280 nan 0.000 0.466 226 G N 1.033 109.795 108.800 -0.064 0.000 2.420 226 G HA2 0.501 4.423 3.960 -0.064 0.000 0.284 226 G HA3 0.501 4.423 3.960 -0.064 0.000 0.284 226 G C -1.531 172.971 174.900 -0.663 0.000 1.177 226 G CA -0.191 44.748 45.100 -0.269 0.000 0.841 226 G HN 0.319 nan 8.290 nan 0.000 0.527 227 F N 0.077 119.441 119.950 -0.977 0.000 2.450 227 F HA 0.561 5.049 4.527 -0.065 0.000 0.332 227 F C -0.441 174.655 175.800 -1.173 0.000 1.093 227 F CA -0.421 56.945 58.000 -1.056 0.000 1.003 227 F CB 2.087 40.091 39.000 -1.660 0.000 1.151 227 F HN 0.318 nan 8.300 nan 0.000 0.474 228 Y N 0.059 120.002 120.300 -0.596 0.000 2.425 228 Y HA 0.375 4.886 4.550 -0.065 0.000 0.344 228 Y C 0.156 175.781 175.900 -0.459 0.000 0.969 228 Y CA -1.278 56.432 58.100 -0.650 0.000 1.052 228 Y CB 1.846 39.481 38.460 -1.376 0.000 1.215 228 Y HN 0.429 nan 8.280 nan 0.000 0.451 229 T N 2.857 117.398 114.554 -0.020 0.000 2.888 229 T HA -0.061 4.251 4.350 -0.064 0.000 0.301 229 T C -0.240 174.587 174.700 0.211 0.000 1.001 229 T CA 0.062 62.230 62.100 0.114 0.000 1.147 229 T CB -0.174 68.783 68.868 0.148 0.000 0.931 229 T HN 0.448 nan 8.240 nan 0.000 0.541 230 H N 4.350 123.537 119.070 0.196 0.000 3.067 230 H HA 0.209 4.727 4.556 -0.064 0.000 0.265 230 H C 0.908 176.389 175.328 0.255 0.000 1.234 230 H CA -0.732 55.518 56.048 0.337 0.000 1.452 230 H CB -0.041 29.908 29.762 0.311 0.000 1.527 230 H HN 0.378 nan 8.280 nan 0.000 0.486 231 V N 5.988 126.172 119.914 0.451 0.000 2.343 231 V HA -0.271 3.810 4.120 -0.064 0.000 0.247 231 V C 2.201 178.504 176.094 0.348 0.000 1.051 231 V CA 1.855 64.363 62.300 0.347 0.000 1.036 231 V CB -0.927 31.078 31.823 0.303 0.000 0.654 231 V HN 0.624 nan 8.190 nan 0.000 0.451 232 F N 1.162 121.324 119.950 0.353 0.000 2.126 232 F HA -0.156 4.332 4.527 -0.065 0.000 0.299 232 F C 2.545 178.444 175.800 0.165 0.000 1.096 232 F CA 1.607 59.754 58.000 0.245 0.000 1.255 232 F CB -0.282 38.857 39.000 0.232 0.000 0.997 232 F HN -0.058 nan 8.300 nan 0.000 0.479 233 R N 0.442 120.905 120.500 -0.061 0.000 2.193 233 R HA -0.032 4.270 4.340 -0.064 0.000 0.229 233 R C 1.655 177.838 176.300 -0.195 0.000 1.110 233 R CA 1.024 56.940 56.100 -0.306 0.000 0.988 233 R CB -0.661 29.410 30.300 -0.381 0.000 0.871 233 R HN 0.392 nan 8.270 nan 0.000 0.458 234 L N -0.166 121.028 121.223 -0.048 0.000 2.769 234 L HA 0.174 4.476 4.340 -0.064 0.000 0.240 234 L C 1.876 178.831 176.870 0.142 0.000 1.163 234 L CA -0.102 54.792 54.840 0.090 0.000 0.962 234 L CB 0.140 42.285 42.059 0.144 0.000 1.258 234 L HN -0.067 nan 8.230 nan 0.000 0.513 235 K N 1.710 122.079 120.400 -0.051 0.000 2.148 235 K HA -0.175 4.107 4.320 -0.064 0.000 0.204 235 K C 2.488 179.075 176.600 -0.022 0.000 1.050 235 K CA 1.676 57.941 56.287 -0.037 0.000 0.942 235 K CB 0.104 32.518 32.500 -0.143 0.000 0.724 235 K HN 0.222 nan 8.250 nan 0.000 0.446 236 K N 0.351 120.730 120.400 -0.035 0.000 2.063 236 K HA -0.206 4.075 4.320 -0.064 0.000 0.208 236 K C 1.647 178.274 176.600 0.045 0.000 1.048 236 K CA 1.733 58.018 56.287 -0.004 0.000 0.928 236 K CB -1.535 30.969 32.500 0.007 0.000 0.713 236 K HN 0.605 nan 8.250 nan 0.000 0.442 237 W N 0.769 122.053 121.300 -0.027 0.000 2.358 237 W HA -0.072 4.548 4.660 -0.065 0.000 0.303 237 W C 1.742 178.222 176.519 -0.064 0.000 1.208 237 W CA 1.709 59.035 57.345 -0.032 0.000 1.274 237 W CB -0.068 29.411 29.460 0.031 0.000 1.138 237 W HN 0.242 nan 8.180 nan 0.000 0.515 238 I N 0.552 121.065 120.570 -0.095 0.000 2.163 238 I HA -0.355 3.776 4.170 -0.064 0.000 0.243 238 I C 2.535 178.368 176.117 -0.474 0.000 1.085 238 I CA 1.842 62.896 61.300 -0.410 0.000 1.347 238 I CB -0.819 37.127 38.000 -0.090 0.000 1.044 238 I HN 0.078 nan 8.210 nan 0.000 0.408 239 Q N 1.416 121.049 119.800 -0.278 0.000 2.084 239 Q HA -0.219 4.082 4.340 -0.064 0.000 0.202 239 Q C 2.147 177.965 176.000 -0.303 0.000 0.978 239 Q CA 1.735 57.387 55.803 -0.252 0.000 0.844 239 Q CB -0.255 28.401 28.738 -0.137 0.000 0.898 239 Q HN 0.245 nan 8.270 nan 0.000 0.426 240 K N -0.626 119.596 120.400 -0.297 0.000 2.032 240 K HA -0.126 4.156 4.320 -0.064 0.000 0.209 240 K C 1.894 178.265 176.600 -0.382 0.000 1.048 240 K CA 1.583 57.699 56.287 -0.284 0.000 0.927 240 K CB -0.168 32.206 32.500 -0.210 0.000 0.712 240 K HN 0.177 nan 8.250 nan 0.000 0.441 241 V N 1.621 121.199 119.914 -0.560 0.000 2.295 241 V HA -0.260 3.822 4.120 -0.064 0.000 0.246 241 V C 2.357 178.184 176.094 -0.445 0.000 1.049 241 V CA 1.706 63.708 62.300 -0.497 0.000 1.024 241 V CB -0.293 30.935 31.823 -0.992 0.000 0.648 241 V HN 0.309 nan 8.190 nan 0.000 0.447 242 I N -0.017 120.145 120.570 -0.680 0.000 2.315 242 I HA -0.201 3.931 4.170 -0.064 0.000 0.248 242 I C 2.197 178.150 176.117 -0.273 0.000 1.117 242 I CA 1.382 62.290 61.300 -0.652 0.000 1.404 242 I CB -0.372 37.156 38.000 -0.787 0.000 1.071 242 I HN 0.329 nan 8.210 nan 0.000 0.419 243 D N 0.180 120.416 120.400 -0.274 0.000 2.117 243 D HA -0.235 4.366 4.640 -0.064 0.000 0.198 243 D C 2.081 178.248 176.300 -0.222 0.000 0.982 243 D CA 1.167 55.051 54.000 -0.193 0.000 0.828 243 D CB -0.129 40.562 40.800 -0.182 0.000 0.967 243 D HN 0.427 nan 8.370 nan 0.000 0.464 244 Q N -1.131 118.441 119.800 -0.381 0.000 2.354 244 Q HA 0.019 4.320 4.340 -0.064 0.000 0.203 244 Q C -0.124 175.396 176.000 -0.800 0.000 0.933 244 Q CA 0.445 55.868 55.803 -0.635 0.000 0.901 244 Q CB 0.225 28.435 28.738 -0.879 0.000 1.007 244 Q HN 0.121 nan 8.270 nan 0.000 0.495 245 F N 0.000 119.926 119.950 -0.040 0.000 2.286 245 F HA 0.000 4.489 4.527 -0.064 0.000 0.279 245 F CA 0.000 58.072 58.000 0.120 0.000 1.383 245 F CB 0.000 39.101 39.000 0.168 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574