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 2nmx_1_A DATA FIRST_RESID 3 DATA SEQUENCE PDWGYDDKNG PEQWSKLYPI ANGNNQSPVD IKTSETKHDT SLKPISVSYN DATA SEQUENCE PATAKEIINV GHSFHVNFED NDNRSVLKGG PFSDSYRLFQ FHFHWGSTNE DATA SEQUENCE HGSEHTVDGV KYSAELHVAH WNSAKYSSLA EAASKADGLA VIGVLMKVGE DATA SEQUENCE ANPKLQKVLD ALQAIKTKGK RAPFTNFDPS TLLPSSLDFW TYPGSLTHPP DATA SEQUENCE LYESVTWIIC KESISVSSEQ LAQFRSLLSN VEGDNAVPMQ HNNRPTQPLK DATA SEQUENCE GRTVRASF 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.248 177.300 -0.087 0.000 1.155 3 P CA 0.000 63.020 63.100 -0.133 0.000 0.800 3 P CB 0.000 31.486 31.700 -0.356 0.000 0.726 4 D N -0.286 120.142 120.400 0.045 0.000 2.328 4 D HA 0.059 4.691 4.640 -0.012 0.000 0.226 4 D C 0.128 176.568 176.300 0.234 0.000 1.066 4 D CA 0.090 54.165 54.000 0.125 0.000 0.861 4 D CB 0.233 41.125 40.800 0.154 0.000 0.912 4 D HN 0.508 nan 8.370 nan 0.000 0.521 5 W N -0.574 120.729 121.300 0.004 0.000 3.083 5 W HA 0.639 5.300 4.660 0.002 0.000 0.333 5 W C -0.707 175.774 176.519 -0.063 0.000 1.217 5 W CA -1.020 56.315 57.345 -0.017 0.000 1.170 5 W CB 1.096 30.395 29.460 -0.269 0.000 1.437 5 W HN -0.076 nan 8.180 nan 0.000 0.557 6 G N 0.458 109.376 108.800 0.198 0.000 2.604 6 G HA2 0.410 4.362 3.960 -0.012 0.000 0.242 6 G HA3 0.410 4.362 3.960 -0.012 0.000 0.242 6 G C -2.008 172.899 174.900 0.011 0.000 1.208 6 G CA -0.504 44.530 45.100 -0.110 0.000 0.912 6 G HN 0.440 nan 8.290 nan 0.000 0.502 7 Y N 0.780 121.206 120.300 0.209 0.000 2.588 7 Y HA 0.346 4.886 4.550 -0.016 0.000 0.247 7 Y C 0.424 176.440 175.900 0.193 0.000 1.157 7 Y CA -0.669 57.560 58.100 0.216 0.000 1.215 7 Y CB 0.845 39.396 38.460 0.151 0.000 1.245 7 Y HN 0.195 nan 8.280 nan 0.000 0.534 8 D N 0.365 120.894 120.400 0.214 0.000 2.411 8 D HA -0.007 4.626 4.640 -0.012 0.000 0.251 8 D C 0.696 177.071 176.300 0.124 0.000 1.201 8 D CA 0.121 54.223 54.000 0.170 0.000 0.996 8 D CB 0.889 41.752 40.800 0.105 0.000 1.101 8 D HN 0.082 nan 8.370 nan 0.000 0.504 9 D N 0.348 120.806 120.400 0.097 0.000 2.126 9 D HA -0.192 4.441 4.640 -0.012 0.000 0.190 9 D C 1.634 177.958 176.300 0.041 0.000 1.001 9 D CA 1.399 55.432 54.000 0.055 0.000 0.841 9 D CB 0.080 40.907 40.800 0.045 0.000 0.949 9 D HN 0.360 nan 8.370 nan 0.000 0.446 10 K N 0.234 120.666 120.400 0.053 0.000 2.167 10 K HA -0.073 4.240 4.320 -0.012 0.000 0.203 10 K C 0.979 177.629 176.600 0.083 0.000 1.052 10 K CA 0.877 57.197 56.287 0.055 0.000 0.956 10 K CB 0.226 32.756 32.500 0.050 0.000 0.735 10 K HN 0.094 nan 8.250 nan 0.000 0.451 11 N N -0.633 118.132 118.700 0.109 0.000 2.204 11 N HA 0.070 4.803 4.740 -0.012 0.000 0.219 11 N C 0.262 175.929 175.510 0.263 0.000 1.151 11 N CA -0.242 52.925 53.050 0.194 0.000 0.867 11 N CB 0.444 39.034 38.487 0.171 0.000 1.043 11 N HN 0.070 nan 8.380 nan 0.000 0.516 12 G N 1.072 109.915 108.800 0.071 0.000 2.588 12 G HA2 0.286 4.238 3.960 -0.012 0.000 0.278 12 G HA3 0.286 4.238 3.960 -0.012 0.000 0.278 12 G C -1.493 172.902 174.900 -0.842 0.000 1.307 12 G CA -1.213 43.796 45.100 -0.152 0.000 1.016 12 G HN -0.057 nan 8.290 nan 0.000 0.503 13 P HA -0.166 nan 4.420 nan 0.000 0.218 13 P C 1.679 178.499 177.300 -0.801 0.000 1.154 13 P CA 1.343 63.348 63.100 -1.825 0.000 0.872 13 P CB 0.215 31.285 31.700 -1.049 0.000 0.790 14 E N -0.900 119.037 120.200 -0.439 0.000 2.204 14 E HA -0.174 4.169 4.350 -0.012 0.000 0.195 14 E C 1.515 178.044 176.600 -0.117 0.000 0.990 14 E CA 1.053 57.329 56.400 -0.208 0.000 0.821 14 E CB -0.291 29.327 29.700 -0.136 0.000 0.750 14 E HN 0.430 nan 8.360 nan 0.000 0.477 15 Q N -1.491 118.242 119.800 -0.111 0.000 2.247 15 Q HA 0.013 4.346 4.340 -0.012 0.000 0.211 15 Q C 1.538 177.661 176.000 0.206 0.000 0.861 15 Q CA -0.126 55.702 55.803 0.042 0.000 0.949 15 Q CB -0.006 28.770 28.738 0.063 0.000 1.115 15 Q HN 0.341 nan 8.270 nan 0.000 0.507 16 W N 2.000 123.331 121.300 0.053 0.000 2.350 16 W HA -0.144 4.507 4.660 -0.016 0.000 0.289 16 W C 2.288 178.877 176.519 0.118 0.000 1.215 16 W CA 1.512 58.911 57.345 0.089 0.000 1.236 16 W CB -1.263 28.189 29.460 -0.013 0.000 1.130 16 W HN 0.251 nan 8.180 nan 0.000 0.541 17 S N 0.207 116.077 115.700 0.283 0.000 2.419 17 S HA -0.225 4.238 4.470 -0.012 0.000 0.235 17 S C 1.696 176.368 174.600 0.119 0.000 1.019 17 S CA 1.435 59.741 58.200 0.176 0.000 0.982 17 S CB -0.491 62.775 63.200 0.110 0.000 0.789 17 S HN 0.329 nan 8.310 nan 0.000 0.490 18 K N 0.944 121.413 120.400 0.115 0.000 2.026 18 K HA 0.053 4.366 4.320 -0.012 0.000 0.208 18 K C 2.037 178.635 176.600 -0.004 0.000 1.048 18 K CA 1.705 58.026 56.287 0.056 0.000 0.929 18 K CB -0.382 32.157 32.500 0.065 0.000 0.713 18 K HN 0.406 nan 8.250 nan 0.000 0.439 19 L N -0.941 120.268 121.223 -0.022 0.000 2.354 19 L HA 0.023 4.356 4.340 -0.012 0.000 0.212 19 L C 0.130 176.643 176.870 -0.595 0.000 1.091 19 L CA 0.283 54.940 54.840 -0.305 0.000 0.828 19 L CB 0.275 42.122 42.059 -0.352 0.000 0.973 19 L HN 0.094 nan 8.230 nan 0.000 0.461 20 Y N -1.271 119.019 120.300 -0.017 0.000 2.749 20 Y HA 0.315 4.857 4.550 -0.013 0.000 0.343 20 Y C -1.859 174.039 175.900 -0.004 0.000 1.015 20 Y CA -2.273 55.796 58.100 -0.052 0.000 1.270 20 Y CB 0.419 38.781 38.460 -0.162 0.000 1.097 20 Y HN -0.142 nan 8.280 nan 0.000 0.571 21 P HA -0.235 nan 4.420 nan 0.000 0.218 21 P C 1.727 179.079 177.300 0.087 0.000 1.146 21 P CA 1.289 64.433 63.100 0.073 0.000 0.820 21 P CB 0.333 32.057 31.700 0.040 0.000 0.778 22 I N -0.575 120.056 120.570 0.101 0.000 2.850 22 I HA -0.157 4.006 4.170 -0.012 0.000 0.266 22 I C 1.858 178.029 176.117 0.090 0.000 1.257 22 I CA 0.563 61.919 61.300 0.093 0.000 1.465 22 I CB -0.910 37.152 38.000 0.103 0.000 1.091 22 I HN -0.151 nan 8.210 nan 0.000 0.467 23 A N -0.080 122.806 122.820 0.110 0.000 2.076 23 A HA -0.208 4.105 4.320 -0.012 0.000 0.220 23 A C 1.835 179.477 177.584 0.096 0.000 1.160 23 A CA 1.963 54.075 52.037 0.125 0.000 0.653 23 A CB -0.979 18.140 19.000 0.198 0.000 0.801 23 A HN 0.655 nan 8.150 nan 0.000 0.455 24 N N -0.602 118.145 118.700 0.079 0.000 2.279 24 N HA 0.287 5.020 4.740 -0.012 0.000 0.226 24 N C 0.794 176.335 175.510 0.053 0.000 1.126 24 N CA -0.011 53.073 53.050 0.057 0.000 0.846 24 N CB 0.511 39.027 38.487 0.048 0.000 1.050 24 N HN 0.441 nan 8.380 nan 0.000 0.502 25 G N 0.190 109.028 108.800 0.064 0.000 2.631 25 G HA2 -0.047 3.906 3.960 -0.012 0.000 0.271 25 G HA3 -0.047 3.906 3.960 -0.012 0.000 0.271 25 G C 0.702 175.639 174.900 0.061 0.000 1.302 25 G CA -0.326 44.812 45.100 0.064 0.000 1.002 25 G HN 0.237 nan 8.290 nan 0.000 0.519 26 N N -0.045 118.694 118.700 0.064 0.000 2.280 26 N HA 0.012 4.745 4.740 -0.012 0.000 0.192 26 N C 0.287 175.849 175.510 0.087 0.000 1.109 26 N CA 0.134 53.222 53.050 0.063 0.000 0.855 26 N CB 0.484 39.004 38.487 0.055 0.000 0.974 26 N HN 0.437 nan 8.380 nan 0.000 0.482 27 N N 0.931 119.695 118.700 0.107 0.000 2.571 27 N HA 0.094 4.827 4.740 -0.012 0.000 0.298 27 N C -0.621 174.993 175.510 0.174 0.000 1.671 27 N CA -0.123 53.018 53.050 0.151 0.000 0.900 27 N CB 1.054 39.627 38.487 0.144 0.000 1.365 27 N HN 0.035 nan 8.380 nan 0.000 0.493 28 Q N 0.660 120.545 119.800 0.141 0.000 2.306 28 Q HA 0.398 4.731 4.340 -0.012 0.000 0.241 28 Q C -0.126 175.958 176.000 0.139 0.000 0.948 28 Q CA 0.191 56.072 55.803 0.130 0.000 0.886 28 Q CB 1.865 30.654 28.738 0.085 0.000 1.227 28 Q HN 0.087 nan 8.270 nan 0.000 0.457 29 S N 2.073 117.843 115.700 0.116 0.000 2.599 29 S HA 0.664 5.127 4.470 -0.012 0.000 0.294 29 S C -2.360 172.175 174.600 -0.108 0.000 1.094 29 S CA -1.126 57.069 58.200 -0.008 0.000 0.931 29 S CB 2.141 65.342 63.200 0.003 0.000 1.093 29 S HN 0.452 nan 8.310 nan 0.000 0.488 30 P HA 0.521 nan 4.420 nan 0.000 0.293 30 P C -0.939 176.092 177.300 -0.449 0.000 1.304 30 P CA -0.427 62.229 63.100 -0.741 0.000 0.767 30 P CB 0.611 31.677 31.700 -1.056 0.000 1.247 31 V N -4.427 115.190 119.914 -0.496 0.000 3.181 31 V HA 0.576 4.689 4.120 -0.012 0.000 0.308 31 V C -1.073 174.875 176.094 -0.242 0.000 1.214 31 V CA -1.057 61.049 62.300 -0.324 0.000 1.053 31 V CB 1.546 33.108 31.823 -0.436 0.000 1.069 31 V HN 0.421 nan 8.190 nan 0.000 0.441 32 D N 1.017 121.295 120.400 -0.203 0.000 2.280 32 D HA 0.459 5.092 4.640 -0.012 0.000 0.243 32 D C -0.304 175.864 176.300 -0.220 0.000 1.129 32 D CA -0.256 53.647 54.000 -0.162 0.000 0.848 32 D CB 0.873 41.598 40.800 -0.125 0.000 1.107 32 D HN 0.658 nan 8.370 nan 0.000 0.471 33 I N 4.431 124.845 120.570 -0.260 0.000 2.308 33 I HA 0.132 4.295 4.170 -0.012 0.000 0.293 33 I C 0.432 176.341 176.117 -0.347 0.000 1.078 33 I CA -0.395 60.662 61.300 -0.406 0.000 1.292 33 I CB 0.544 38.120 38.000 -0.707 0.000 1.423 33 I HN 0.168 nan 8.210 nan 0.000 0.493 34 K N 4.995 125.240 120.400 -0.259 0.000 2.268 34 K HA 0.157 4.470 4.320 -0.012 0.000 0.276 34 K C 1.345 177.851 176.600 -0.156 0.000 1.080 34 K CA -0.198 55.988 56.287 -0.168 0.000 0.910 34 K CB 1.048 33.479 32.500 -0.115 0.000 1.163 34 K HN 0.670 nan 8.250 nan 0.000 0.465 35 T N -1.782 112.703 114.554 -0.116 0.000 2.849 35 T HA -0.209 4.134 4.350 -0.012 0.000 0.270 35 T C 1.839 176.543 174.700 0.007 0.000 1.066 35 T CA 1.774 63.867 62.100 -0.013 0.000 1.130 35 T CB -0.181 68.758 68.868 0.119 0.000 0.864 35 T HN 0.465 nan 8.240 nan 0.000 0.481 36 S N 0.709 116.402 115.700 -0.012 0.000 2.561 36 S HA 0.073 4.536 4.470 -0.012 0.000 0.225 36 S C 1.562 176.151 174.600 -0.019 0.000 0.977 36 S CA 0.122 58.318 58.200 -0.007 0.000 0.926 36 S CB -0.079 63.116 63.200 -0.008 0.000 0.769 36 S HN 0.470 nan 8.310 nan 0.000 0.533 37 E N 1.848 122.026 120.200 -0.037 0.000 2.562 37 E HA 0.121 4.464 4.350 -0.012 0.000 0.214 37 E C 0.404 176.981 176.600 -0.038 0.000 0.979 37 E CA 0.308 56.685 56.400 -0.039 0.000 1.002 37 E CB 0.732 30.400 29.700 -0.053 0.000 1.048 37 E HN 0.754 nan 8.360 nan 0.000 0.488 38 T N -0.394 114.139 114.554 -0.036 0.000 2.918 38 T HA 0.288 4.631 4.350 -0.012 0.000 0.302 38 T C 0.213 174.914 174.700 0.001 0.000 1.045 38 T CA -0.403 61.689 62.100 -0.013 0.000 1.114 38 T CB 1.775 70.665 68.868 0.036 0.000 0.965 38 T HN -0.180 nan 8.240 nan 0.000 0.540 39 K N 1.420 121.824 120.400 0.007 0.000 2.394 39 K HA 0.139 4.452 4.320 -0.012 0.000 0.260 39 K C -0.292 176.302 176.600 -0.010 0.000 0.967 39 K CA -0.754 55.535 56.287 0.004 0.000 0.855 39 K CB 0.639 33.139 32.500 -0.000 0.000 1.101 39 K HN 0.857 nan 8.250 nan 0.000 0.433 40 H N 3.786 122.795 119.070 -0.102 0.000 2.899 40 H HA 0.005 4.554 4.556 -0.012 0.000 0.303 40 H C -1.178 174.091 175.328 -0.097 0.000 1.042 40 H CA 0.542 56.505 56.048 -0.142 0.000 1.479 40 H CB 0.827 30.498 29.762 -0.151 0.000 1.493 40 H HN 0.621 nan 8.280 nan 0.000 0.534 41 D N 3.939 123.998 120.400 -0.569 0.000 2.303 41 D HA 0.030 4.663 4.640 -0.012 0.000 0.236 41 D C 1.048 177.031 176.300 -0.528 0.000 1.068 41 D CA -0.392 53.369 54.000 -0.398 0.000 0.830 41 D CB 1.478 42.146 40.800 -0.221 0.000 1.109 41 D HN 0.720 nan 8.370 nan 0.000 0.496 42 T N -0.567 113.792 114.554 -0.325 0.000 3.085 42 T HA -0.096 4.247 4.350 -0.012 0.000 0.263 42 T C 1.573 176.206 174.700 -0.112 0.000 1.127 42 T CA 0.712 62.699 62.100 -0.189 0.000 1.103 42 T CB -0.073 68.770 68.868 -0.040 0.000 0.921 42 T HN 0.257 nan 8.240 nan 0.000 0.510 43 S N 0.611 116.247 115.700 -0.106 0.000 2.603 43 S HA 0.269 4.732 4.470 -0.012 0.000 0.220 43 S C 0.586 175.153 174.600 -0.054 0.000 0.967 43 S CA -0.565 57.599 58.200 -0.061 0.000 0.920 43 S CB -0.715 62.457 63.200 -0.047 0.000 0.773 43 S HN 0.510 nan 8.310 nan 0.000 0.529 44 L N 2.635 123.807 121.223 -0.085 0.000 2.313 44 L HA 0.335 4.668 4.340 -0.012 0.000 0.282 44 L C 0.456 177.336 176.870 0.016 0.000 1.092 44 L CA -0.251 54.571 54.840 -0.031 0.000 0.831 44 L CB 0.742 42.750 42.059 -0.085 0.000 1.159 44 L HN 0.157 nan 8.230 nan 0.000 0.442 45 K N 4.253 124.687 120.400 0.058 0.000 2.090 45 K HA 0.433 4.746 4.320 -0.012 0.000 0.249 45 K C -2.318 174.362 176.600 0.133 0.000 0.995 45 K CA -1.758 54.566 56.287 0.063 0.000 0.914 45 K CB 0.750 33.270 32.500 0.035 0.000 1.057 45 K HN 0.230 nan 8.250 nan 0.000 0.462 46 P HA 0.033 nan 4.420 nan 0.000 0.269 46 P C -0.357 176.982 177.300 0.064 0.000 1.215 46 P CA -0.129 63.047 63.100 0.128 0.000 0.780 46 P CB 0.390 32.126 31.700 0.059 0.000 0.898 47 I N 1.376 121.963 120.570 0.029 0.000 2.529 47 I HA 0.114 4.277 4.170 -0.012 0.000 0.284 47 I C 0.764 176.823 176.117 -0.096 0.000 1.082 47 I CA 0.629 61.855 61.300 -0.123 0.000 1.406 47 I CB 0.332 38.187 38.000 -0.242 0.000 1.405 47 I HN 0.250 nan 8.210 nan 0.000 0.548 48 S N 6.500 122.130 115.700 -0.117 0.000 2.707 48 S HA 0.626 5.089 4.470 -0.012 0.000 0.303 48 S C -0.774 173.708 174.600 -0.195 0.000 1.132 48 S CA -0.581 57.542 58.200 -0.128 0.000 1.046 48 S CB 0.707 63.854 63.200 -0.088 0.000 1.004 48 S HN 0.389 nan 8.310 nan 0.000 0.483 49 V N 2.533 122.282 119.914 -0.275 0.000 2.555 49 V HA 0.912 5.025 4.120 -0.012 0.000 0.302 49 V C -0.114 175.671 176.094 -0.515 0.000 1.038 49 V CA -0.620 61.386 62.300 -0.490 0.000 0.887 49 V CB 1.513 32.919 31.823 -0.696 0.000 0.991 49 V HN 0.737 nan 8.190 nan 0.000 0.434 50 S N 3.837 119.223 115.700 -0.523 0.000 2.620 50 S HA 0.666 5.129 4.470 -0.012 0.000 0.244 50 S C -1.464 173.041 174.600 -0.159 0.000 1.192 50 S CA -0.394 57.627 58.200 -0.299 0.000 1.148 50 S CB 0.132 63.247 63.200 -0.142 0.000 1.106 50 S HN 0.674 nan 8.310 nan 0.000 0.474 51 Y N 2.510 122.776 120.300 -0.056 0.000 2.387 51 Y HA 0.520 5.064 4.550 -0.011 0.000 0.336 51 Y C 0.550 176.443 175.900 -0.012 0.000 1.067 51 Y CA -1.796 56.273 58.100 -0.052 0.000 1.114 51 Y CB 0.823 39.222 38.460 -0.101 0.000 1.208 51 Y HN 0.526 nan 8.280 nan 0.000 0.458 52 N N 5.078 123.897 118.700 0.199 0.000 2.426 52 N HA 0.199 4.932 4.740 -0.012 0.000 0.257 52 N C -1.939 173.683 175.510 0.187 0.000 1.002 52 N CA -2.225 50.912 53.050 0.146 0.000 0.942 52 N CB 1.780 40.339 38.487 0.120 0.000 1.112 52 N HN 0.293 nan 8.380 nan 0.000 0.499 53 P HA -0.123 nan 4.420 nan 0.000 0.221 53 P C 0.720 178.135 177.300 0.191 0.000 1.145 53 P CA 0.813 64.023 63.100 0.183 0.000 0.795 53 P CB 0.245 32.011 31.700 0.110 0.000 0.775 54 A N 0.276 123.185 122.820 0.148 0.000 2.172 54 A HA -0.068 4.245 4.320 -0.012 0.000 0.216 54 A C 2.072 179.746 177.584 0.151 0.000 1.154 54 A CA 1.774 53.885 52.037 0.123 0.000 0.701 54 A CB -1.535 17.521 19.000 0.092 0.000 0.789 54 A HN 0.390 nan 8.150 nan 0.000 0.465 55 T N -2.601 112.091 114.554 0.231 0.000 3.081 55 T HA 0.459 4.802 4.350 -0.012 0.000 0.255 55 T C 0.888 175.759 174.700 0.284 0.000 1.113 55 T CA 0.385 62.658 62.100 0.288 0.000 1.082 55 T CB -0.460 68.623 68.868 0.357 0.000 0.939 55 T HN 0.604 nan 8.240 nan 0.000 0.506 56 A N 1.321 124.253 122.820 0.186 0.000 2.520 56 A HA 0.387 4.700 4.320 -0.012 0.000 0.245 56 A C 1.283 178.796 177.584 -0.120 0.000 1.072 56 A CA -0.081 51.809 52.037 -0.245 0.000 0.761 56 A CB 0.256 19.290 19.000 0.055 0.000 1.004 56 A HN 0.471 nan 8.150 nan 0.000 0.499 57 K N 0.979 121.259 120.400 -0.199 0.000 2.418 57 K HA 0.212 4.524 4.320 -0.012 0.000 0.208 57 K C 0.301 176.904 176.600 0.005 0.000 1.261 57 K CA 0.671 56.933 56.287 -0.043 0.000 0.874 57 K CB 0.405 32.902 32.500 -0.004 0.000 1.451 57 K HN 0.852 nan 8.250 nan 0.000 0.466 58 E N 0.232 120.420 120.200 -0.020 0.000 2.412 58 E HA 0.299 4.642 4.350 -0.012 0.000 0.279 58 E C -1.910 174.661 176.600 -0.048 0.000 0.984 58 E CA -0.649 55.764 56.400 0.022 0.000 0.788 58 E CB 2.064 31.774 29.700 0.018 0.000 1.277 58 E HN 0.196 nan 8.360 nan 0.000 0.455 59 I N 4.263 124.815 120.570 -0.031 0.000 2.433 59 I HA 0.518 4.680 4.170 -0.012 0.000 0.292 59 I C -1.349 174.747 176.117 -0.036 0.000 1.001 59 I CA -0.717 60.513 61.300 -0.116 0.000 1.119 59 I CB 0.862 38.740 38.000 -0.203 0.000 1.289 59 I HN 0.492 nan 8.210 nan 0.000 0.438 60 I N 6.665 127.230 120.570 -0.010 0.000 2.582 60 I HA 0.321 4.483 4.170 -0.012 0.000 0.292 60 I C -0.588 175.511 176.117 -0.030 0.000 1.066 60 I CA -0.833 60.456 61.300 -0.019 0.000 1.053 60 I CB 1.949 39.938 38.000 -0.019 0.000 1.241 60 I HN 0.515 nan 8.210 nan 0.000 0.421 61 N N 5.183 123.850 118.700 -0.054 0.000 2.406 61 N HA 0.148 4.881 4.740 -0.012 0.000 0.251 61 N C 0.101 175.517 175.510 -0.157 0.000 1.069 61 N CA -0.214 52.793 53.050 -0.071 0.000 0.947 61 N CB 1.635 40.087 38.487 -0.058 0.000 1.111 61 N HN 0.529 nan 8.380 nan 0.000 0.497 62 V N 1.817 121.550 119.914 -0.301 0.000 3.170 62 V HA 0.442 4.554 4.120 -0.012 0.000 0.354 62 V C 1.379 177.234 176.094 -0.398 0.000 1.350 62 V CA 0.287 62.355 62.300 -0.387 0.000 1.244 62 V CB -0.405 31.047 31.823 -0.618 0.000 1.222 62 V HN 0.744 nan 8.190 nan 0.000 0.478 63 G N 2.521 111.162 108.800 -0.265 0.000 2.990 63 G HA2 -0.424 3.529 3.960 -0.012 0.000 0.225 63 G HA3 -0.424 3.529 3.960 -0.012 0.000 0.225 63 G C 0.761 175.565 174.900 -0.161 0.000 1.304 63 G CA 1.372 46.360 45.100 -0.186 0.000 0.816 63 G HN 1.148 nan 8.290 nan 0.000 0.528 64 H N -0.341 118.618 119.070 -0.184 0.000 2.622 64 H HA 0.732 5.282 4.556 -0.011 0.000 0.269 64 H C 0.982 176.213 175.328 -0.162 0.000 0.977 64 H CA 1.189 57.155 56.048 -0.137 0.000 1.179 64 H CB 0.365 30.043 29.762 -0.140 0.000 1.458 64 H HN 0.866 nan 8.280 nan 0.000 0.531 65 S N -0.594 114.792 115.700 -0.523 0.000 2.680 65 S HA 0.470 4.933 4.470 -0.012 0.000 0.276 65 S C -2.076 172.404 174.600 -0.200 0.000 1.189 65 S CA -0.542 57.471 58.200 -0.311 0.000 0.909 65 S CB 0.036 62.959 63.200 -0.462 0.000 1.227 65 S HN 0.415 nan 8.310 nan 0.000 0.501 66 F N 0.491 120.334 119.950 -0.179 0.000 2.578 66 F HA 0.794 5.313 4.527 -0.012 0.000 0.311 66 F C -0.928 174.854 175.800 -0.030 0.000 1.094 66 F CA -0.681 57.211 58.000 -0.180 0.000 0.923 66 F CB 0.991 39.945 39.000 -0.077 0.000 1.230 66 F HN 0.646 nan 8.300 nan 0.000 0.450 67 H N 1.587 120.621 119.070 -0.060 0.000 2.524 67 H HA 0.714 5.267 4.556 -0.006 0.000 0.353 67 H C -1.241 173.960 175.328 -0.213 0.000 1.136 67 H CA -1.486 54.464 56.048 -0.164 0.000 1.193 67 H CB 2.636 32.353 29.762 -0.074 0.000 1.558 67 H HN 0.589 nan 8.280 nan 0.000 0.515 68 V N 4.002 123.710 119.914 -0.343 0.000 2.313 68 V HA 0.125 4.238 4.120 -0.012 0.000 0.278 68 V C -0.209 175.692 176.094 -0.322 0.000 1.017 68 V CA -0.852 61.093 62.300 -0.592 0.000 0.823 68 V CB 0.707 31.707 31.823 -1.372 0.000 1.010 68 V HN 0.735 nan 8.190 nan 0.000 0.443 69 N N 3.519 122.113 118.700 -0.176 0.000 2.489 69 N HA 0.654 5.387 4.740 -0.012 0.000 0.284 69 N C -0.943 174.504 175.510 -0.104 0.000 1.158 69 N CA -0.229 52.839 53.050 0.029 0.000 0.965 69 N CB 1.778 40.326 38.487 0.101 0.000 1.195 69 N HN 0.369 nan 8.380 nan 0.000 0.506 70 F N -0.099 119.914 119.950 0.105 0.000 2.577 70 F HA 0.301 4.821 4.527 -0.011 0.000 0.318 70 F C 0.676 176.565 175.800 0.149 0.000 1.065 70 F CA -0.893 57.182 58.000 0.125 0.000 0.929 70 F CB 1.167 40.219 39.000 0.085 0.000 1.237 70 F HN 0.220 nan 8.300 nan 0.000 0.468 71 E N 1.479 121.855 120.200 0.294 0.000 2.376 71 E HA 0.116 4.459 4.350 -0.012 0.000 0.266 71 E C -0.667 176.086 176.600 0.255 0.000 1.009 71 E CA 0.165 56.700 56.400 0.225 0.000 0.902 71 E CB 0.436 30.236 29.700 0.166 0.000 0.972 71 E HN 0.464 nan 8.360 nan 0.000 0.439 72 D N 1.955 122.512 120.400 0.262 0.000 2.891 72 D HA -0.013 4.619 4.640 -0.012 0.000 0.332 72 D C 0.096 176.557 176.300 0.268 0.000 1.369 72 D CA -0.361 53.813 54.000 0.290 0.000 0.827 72 D CB -0.583 40.522 40.800 0.508 0.000 1.141 72 D HN 0.463 nan 8.370 nan 0.000 0.464 73 N N 0.140 118.948 118.700 0.179 0.000 2.422 73 N HA 0.013 4.746 4.740 -0.012 0.000 0.181 73 N C -0.277 175.293 175.510 0.100 0.000 1.080 73 N CA 0.208 53.346 53.050 0.146 0.000 0.893 73 N CB 0.245 38.798 38.487 0.110 0.000 0.973 73 N HN 0.249 nan 8.380 nan 0.000 0.456 74 D N -2.203 118.239 120.400 0.070 0.000 2.759 74 D HA 0.205 4.838 4.640 -0.012 0.000 0.321 74 D C -0.999 175.293 176.300 -0.014 0.000 1.267 74 D CA -0.917 53.097 54.000 0.023 0.000 0.933 74 D CB 0.005 40.823 40.800 0.031 0.000 1.431 74 D HN -0.200 nan 8.370 nan 0.000 0.504 75 N N -0.260 118.421 118.700 -0.032 0.000 2.597 75 N HA 0.167 4.900 4.740 -0.012 0.000 0.269 75 N C 0.504 176.011 175.510 -0.005 0.000 1.204 75 N CA -0.011 53.010 53.050 -0.048 0.000 0.947 75 N CB 0.184 38.628 38.487 -0.072 0.000 1.258 75 N HN 0.299 nan 8.380 nan 0.000 0.508 76 R N -0.359 120.157 120.500 0.027 0.000 2.148 76 R HA 0.109 4.442 4.340 -0.012 0.000 0.223 76 R C -0.055 176.292 176.300 0.079 0.000 1.088 76 R CA 0.732 56.863 56.100 0.052 0.000 0.985 76 R CB 0.274 30.618 30.300 0.073 0.000 0.880 76 R HN -0.035 nan 8.270 nan 0.000 0.451 77 S N 0.676 116.431 115.700 0.092 0.000 2.733 77 S HA 0.367 4.830 4.470 -0.012 0.000 0.307 77 S C -0.634 174.073 174.600 0.178 0.000 1.127 77 S CA -0.805 57.506 58.200 0.184 0.000 1.097 77 S CB 1.733 64.998 63.200 0.108 0.000 1.003 77 S HN 0.114 nan 8.310 nan 0.000 0.477 78 V N 1.274 121.297 119.914 0.182 0.000 3.130 78 V HA 0.857 4.969 4.120 -0.012 0.000 0.310 78 V C -1.161 174.962 176.094 0.048 0.000 1.158 78 V CA -1.213 61.148 62.300 0.100 0.000 1.029 78 V CB 1.828 33.639 31.823 -0.021 0.000 1.057 78 V HN 0.597 nan 8.190 nan 0.000 0.436 79 L N 1.983 123.177 121.223 -0.049 0.000 2.341 79 L HA 0.876 5.209 4.340 -0.012 0.000 0.278 79 L C -0.420 176.351 176.870 -0.164 0.000 1.005 79 L CA 0.043 54.750 54.840 -0.222 0.000 0.818 79 L CB 1.382 43.062 42.059 -0.633 0.000 1.259 79 L HN 0.953 nan 8.230 nan 0.000 0.418 80 K N 2.818 123.153 120.400 -0.110 0.000 2.430 80 K HA 0.892 5.205 4.320 -0.012 0.000 0.268 80 K C -0.316 176.296 176.600 0.020 0.000 1.043 80 K CA -0.622 55.657 56.287 -0.014 0.000 0.899 80 K CB 1.708 34.193 32.500 -0.025 0.000 1.472 80 K HN 0.989 nan 8.250 nan 0.000 0.451 81 G N -0.095 108.744 108.800 0.065 0.000 2.593 81 G HA2 0.113 4.066 3.960 -0.012 0.000 0.237 81 G HA3 0.113 4.066 3.960 -0.012 0.000 0.237 81 G C 0.482 175.388 174.900 0.010 0.000 1.312 81 G CA -0.030 45.090 45.100 0.034 0.000 0.896 81 G HN 1.360 nan 8.290 nan 0.000 0.574 82 G N -0.773 108.003 108.800 -0.040 0.000 2.583 82 G HA2 -0.046 3.907 3.960 -0.012 0.000 0.292 82 G HA3 -0.046 3.907 3.960 -0.012 0.000 0.292 82 G C -0.439 174.375 174.900 -0.144 0.000 1.203 82 G CA 1.657 46.689 45.100 -0.114 0.000 0.987 82 G HN 1.601 nan 8.290 nan 0.000 0.554 83 P HA 0.306 nan 4.420 nan 0.000 0.261 83 P C -0.090 176.965 177.300 -0.408 0.000 1.268 83 P CA 0.144 63.004 63.100 -0.400 0.000 0.833 83 P CB 0.026 31.452 31.700 -0.456 0.000 1.231 84 F N 1.221 121.150 119.950 -0.035 0.000 2.379 84 F HA 0.270 4.790 4.527 -0.012 0.000 0.332 84 F C 1.937 177.754 175.800 0.029 0.000 1.096 84 F CA -0.483 57.523 58.000 0.010 0.000 1.105 84 F CB 1.015 40.011 39.000 -0.007 0.000 1.189 84 F HN -0.166 nan 8.300 nan 0.000 0.515 85 S N -1.684 114.173 115.700 0.263 0.000 2.524 85 S HA 0.192 4.655 4.470 -0.012 0.000 0.222 85 S C -0.000 174.664 174.600 0.107 0.000 1.040 85 S CA -0.289 57.990 58.200 0.133 0.000 0.915 85 S CB -0.024 63.228 63.200 0.086 0.000 0.831 85 S HN 0.488 nan 8.310 nan 0.000 0.492 86 D N 2.084 122.573 120.400 0.148 0.000 2.332 86 D HA 0.446 5.079 4.640 -0.012 0.000 0.252 86 D C -0.721 175.585 176.300 0.011 0.000 1.050 86 D CA -0.135 53.870 54.000 0.009 0.000 0.970 86 D CB 1.701 42.431 40.800 -0.118 0.000 1.141 86 D HN 0.198 nan 8.370 nan 0.000 0.485 87 S N 0.153 115.777 115.700 -0.127 0.000 2.480 87 S HA 0.346 4.809 4.470 -0.012 0.000 0.286 87 S C -1.218 173.216 174.600 -0.278 0.000 1.180 87 S CA -0.535 57.591 58.200 -0.122 0.000 1.075 87 S CB 0.003 63.125 63.200 -0.130 0.000 0.996 87 S HN 0.193 nan 8.310 nan 0.000 0.487 88 Y N 2.947 123.045 120.300 -0.337 0.000 2.341 88 Y HA 0.460 5.003 4.550 -0.012 0.000 0.337 88 Y C 0.647 176.389 175.900 -0.263 0.000 1.014 88 Y CA -0.747 57.139 58.100 -0.357 0.000 1.111 88 Y CB 1.089 39.250 38.460 -0.498 0.000 1.194 88 Y HN 0.591 nan 8.280 nan 0.000 0.462 89 R N 3.561 123.885 120.500 -0.293 0.000 2.254 89 R HA 0.398 4.731 4.340 -0.012 0.000 0.318 89 R C -0.931 175.331 176.300 -0.064 0.000 1.031 89 R CA -0.923 54.993 56.100 -0.307 0.000 0.905 89 R CB 0.545 30.379 30.300 -0.777 0.000 1.050 89 R HN 0.736 nan 8.270 nan 0.000 0.456 90 L N 5.994 127.226 121.223 0.014 0.000 2.490 90 L HA 0.112 4.444 4.340 -0.012 0.000 0.274 90 L C -0.167 176.690 176.870 -0.022 0.000 1.201 90 L CA 0.848 55.541 54.840 -0.246 0.000 0.869 90 L CB 0.449 42.151 42.059 -0.594 0.000 1.123 90 L HN 0.851 nan 8.230 nan 0.000 0.484 91 F N 1.347 121.203 119.950 -0.157 0.000 2.912 91 F HA 0.444 4.963 4.527 -0.013 0.000 0.357 91 F C -0.033 175.860 175.800 0.155 0.000 1.003 91 F CA -0.108 57.960 58.000 0.114 0.000 1.132 91 F CB -0.154 39.020 39.000 0.290 0.000 1.055 91 F HN 0.554 nan 8.300 nan 0.000 0.572 92 Q N 0.974 120.446 119.800 -0.546 0.000 2.791 92 Q HA 0.411 4.744 4.340 -0.012 0.000 0.280 92 Q C -2.236 173.541 176.000 -0.372 0.000 0.928 92 Q CA -0.783 54.833 55.803 -0.312 0.000 0.819 92 Q CB 2.496 31.014 28.738 -0.366 0.000 1.552 92 Q HN 0.317 nan 8.270 nan 0.000 0.410 93 F N 1.342 121.139 119.950 -0.255 0.000 2.608 93 F HA 0.803 5.324 4.527 -0.010 0.000 0.309 93 F C -1.277 174.313 175.800 -0.351 0.000 1.103 93 F CA -0.424 57.342 58.000 -0.390 0.000 0.954 93 F CB 1.428 40.263 39.000 -0.276 0.000 1.267 93 F HN 0.721 nan 8.300 nan 0.000 0.444 94 H N 0.151 119.100 119.070 -0.202 0.000 2.905 94 H HA 0.668 5.217 4.556 -0.010 0.000 0.280 94 H C -2.176 172.801 175.328 -0.586 0.000 1.445 94 H CA -1.027 54.756 56.048 -0.441 0.000 1.165 94 H CB 1.826 31.412 29.762 -0.295 0.000 1.857 94 H HN 0.628 nan 8.280 nan 0.000 0.567 95 F N -0.478 119.407 119.950 -0.108 0.000 2.631 95 F HA 0.540 5.059 4.527 -0.013 0.000 0.328 95 F C 0.084 175.768 175.800 -0.193 0.000 1.067 95 F CA -0.713 57.267 58.000 -0.032 0.000 0.969 95 F CB 1.816 40.790 39.000 -0.043 0.000 1.332 95 F HN 0.417 nan 8.300 nan 0.000 0.490 96 H N -0.554 118.667 119.070 0.252 0.000 2.717 96 H HA 0.395 4.945 4.556 -0.010 0.000 0.366 96 H C -1.610 173.849 175.328 0.218 0.000 1.132 96 H CA -0.882 55.144 56.048 -0.037 0.000 1.180 96 H CB 2.481 32.229 29.762 -0.024 0.000 1.678 96 H HN 0.791 nan 8.280 nan 0.000 0.537 97 W N 1.046 122.463 121.300 0.195 0.000 3.018 97 W HA 0.681 5.328 4.660 -0.022 0.000 0.352 97 W C -0.839 175.734 176.519 0.089 0.000 1.230 97 W CA -1.280 56.166 57.345 0.167 0.000 1.162 97 W CB 0.445 30.046 29.460 0.235 0.000 1.483 97 W HN 0.716 nan 8.180 nan 0.000 0.584 98 G N -0.158 108.773 108.800 0.218 0.000 2.820 98 G HA2 0.426 4.379 3.960 -0.012 0.000 0.291 98 G HA3 0.426 4.379 3.960 -0.012 0.000 0.291 98 G C -0.059 174.878 174.900 0.063 0.000 1.323 98 G CA -0.499 44.540 45.100 -0.102 0.000 1.055 98 G HN 0.576 nan 8.290 nan 0.000 0.520 99 S N -1.070 114.672 115.700 0.071 0.000 2.402 99 S HA 0.032 4.495 4.470 -0.012 0.000 0.229 99 S C 1.315 175.996 174.600 0.136 0.000 1.021 99 S CA 1.486 59.829 58.200 0.238 0.000 0.974 99 S CB -0.273 63.119 63.200 0.320 0.000 0.800 99 S HN 1.062 nan 8.310 nan 0.000 0.484 100 T N -1.207 113.355 114.554 0.013 0.000 2.865 100 T HA 0.411 4.754 4.350 -0.012 0.000 0.294 100 T C 0.220 174.899 174.700 -0.034 0.000 1.119 100 T CA -0.920 61.209 62.100 0.048 0.000 1.007 100 T CB 0.947 69.902 68.868 0.146 0.000 1.225 100 T HN -0.170 nan 8.240 nan 0.000 0.515 101 N N 0.661 119.378 118.700 0.027 0.000 2.289 101 N HA -0.075 4.657 4.740 -0.012 0.000 0.184 101 N C 1.419 176.964 175.510 0.057 0.000 1.016 101 N CA 0.772 53.843 53.050 0.036 0.000 0.872 101 N CB -0.310 38.203 38.487 0.042 0.000 0.973 101 N HN 0.600 nan 8.380 nan 0.000 0.433 102 E N 0.616 120.876 120.200 0.099 0.000 2.333 102 E HA -0.090 4.253 4.350 -0.012 0.000 0.198 102 E C 0.615 177.321 176.600 0.176 0.000 1.007 102 E CA 0.855 57.328 56.400 0.123 0.000 0.845 102 E CB -0.257 29.517 29.700 0.124 0.000 0.766 102 E HN 0.676 nan 8.360 nan 0.000 0.507 103 H N -3.930 115.172 119.070 0.054 0.000 2.990 103 H HA 0.609 5.158 4.556 -0.012 0.000 0.343 103 H C 0.643 176.047 175.328 0.127 0.000 1.270 103 H CA -0.253 55.831 56.048 0.061 0.000 1.118 103 H CB 1.512 31.289 29.762 0.025 0.000 1.861 103 H HN -0.048 nan 8.280 nan 0.000 0.544 104 G N 0.398 109.246 108.800 0.080 0.000 3.611 104 G HA2 -0.132 3.821 3.960 -0.012 0.000 0.217 104 G HA3 -0.132 3.821 3.960 -0.012 0.000 0.217 104 G C 0.165 175.182 174.900 0.195 0.000 1.023 104 G CA 0.228 45.385 45.100 0.096 0.000 0.887 104 G HN 1.003 nan 8.290 nan 0.000 0.420 105 S N 0.450 116.283 115.700 0.221 0.000 2.600 105 S HA 0.552 5.015 4.470 -0.012 0.000 0.265 105 S C 0.824 175.515 174.600 0.152 0.000 1.325 105 S CA 0.691 59.031 58.200 0.234 0.000 1.002 105 S CB 1.942 65.331 63.200 0.315 0.000 0.921 105 S HN 0.359 nan 8.310 nan 0.000 0.554 106 E N 0.386 120.654 120.200 0.114 0.000 2.110 106 E HA 0.058 4.401 4.350 -0.012 0.000 0.193 106 E C -0.099 176.460 176.600 -0.068 0.000 0.950 106 E CA 0.398 56.788 56.400 -0.017 0.000 0.840 106 E CB -0.159 29.471 29.700 -0.116 0.000 0.809 106 E HN 0.760 nan 8.360 nan 0.000 0.465 107 H N 0.658 119.736 119.070 0.014 0.000 2.615 107 H HA 0.178 4.726 4.556 -0.012 0.000 0.363 107 H C 0.074 175.438 175.328 0.060 0.000 1.148 107 H CA 0.404 56.443 56.048 -0.015 0.000 1.401 107 H CB 1.047 30.802 29.762 -0.011 0.000 1.461 107 H HN 0.019 nan 8.280 nan 0.000 0.588 108 T N -1.140 113.489 114.554 0.124 0.000 2.906 108 T HA 0.628 4.971 4.350 -0.012 0.000 0.295 108 T C -0.979 173.753 174.700 0.054 0.000 1.075 108 T CA -0.994 61.176 62.100 0.117 0.000 1.005 108 T CB 1.178 70.062 68.868 0.028 0.000 1.136 108 T HN 0.278 nan 8.240 nan 0.000 0.498 109 V N 2.331 122.304 119.914 0.098 0.000 2.407 109 V HA 0.382 4.495 4.120 -0.012 0.000 0.291 109 V C -0.374 175.721 176.094 0.003 0.000 1.018 109 V CA -0.612 61.686 62.300 -0.004 0.000 0.842 109 V CB 0.932 32.815 31.823 0.100 0.000 0.996 109 V HN 1.136 nan 8.190 nan 0.000 0.426 110 D N 4.399 124.760 120.400 -0.065 0.000 2.708 110 D HA -0.206 4.427 4.640 -0.012 0.000 0.236 110 D C 1.365 177.647 176.300 -0.030 0.000 1.146 110 D CA 1.683 55.659 54.000 -0.040 0.000 0.662 110 D CB -0.961 39.839 40.800 -0.000 0.000 1.059 110 D HN 1.402 nan 8.370 nan 0.000 0.428 111 G N -2.076 106.699 108.800 -0.042 0.000 2.205 111 G HA2 -0.363 3.590 3.960 -0.012 0.000 0.261 111 G HA3 -0.363 3.590 3.960 -0.012 0.000 0.261 111 G C 0.474 175.343 174.900 -0.051 0.000 0.980 111 G CA 0.298 45.371 45.100 -0.044 0.000 0.632 111 G HN 0.609 nan 8.290 nan 0.000 0.533 112 V N 1.744 121.626 119.914 -0.053 0.000 2.488 112 V HA 0.383 4.496 4.120 -0.012 0.000 0.277 112 V C 0.660 176.628 176.094 -0.210 0.000 1.046 112 V CA 0.080 62.291 62.300 -0.148 0.000 0.986 112 V CB 1.280 32.997 31.823 -0.176 0.000 0.989 112 V HN 0.346 nan 8.190 nan 0.000 0.475 113 K N 4.741 124.998 120.400 -0.239 0.000 2.156 113 K HA 0.562 4.875 4.320 -0.012 0.000 0.271 113 K C -1.172 175.244 176.600 -0.306 0.000 0.995 113 K CA -0.417 55.786 56.287 -0.140 0.000 0.890 113 K CB 1.362 33.853 32.500 -0.015 0.000 1.073 113 K HN 0.515 nan 8.250 nan 0.000 0.454 114 Y N -0.216 120.152 120.300 0.114 0.000 2.596 114 Y HA 0.092 4.634 4.550 -0.013 0.000 0.326 114 Y C 1.666 177.643 175.900 0.127 0.000 1.167 114 Y CA -0.368 57.804 58.100 0.121 0.000 1.246 114 Y CB 1.540 40.081 38.460 0.137 0.000 1.347 114 Y HN 0.601 nan 8.280 nan 0.000 0.515 115 S N 0.100 115.976 115.700 0.294 0.000 2.406 115 S HA 0.210 4.673 4.470 -0.012 0.000 0.228 115 S C 0.322 175.077 174.600 0.258 0.000 1.020 115 S CA 1.019 59.344 58.200 0.208 0.000 0.965 115 S CB -0.132 63.171 63.200 0.172 0.000 0.798 115 S HN 0.668 nan 8.310 nan 0.000 0.488 116 A N 0.194 123.207 122.820 0.321 0.000 2.536 116 A HA 0.758 5.071 4.320 -0.012 0.000 0.293 116 A C -1.520 176.282 177.584 0.364 0.000 1.119 116 A CA -0.702 51.570 52.037 0.391 0.000 0.654 116 A CB 1.177 20.475 19.000 0.496 0.000 1.291 116 A HN 0.129 nan 8.150 nan 0.000 0.439 117 E N -0.444 119.985 120.200 0.382 0.000 2.321 117 E HA 0.509 4.852 4.350 -0.012 0.000 0.278 117 E C -2.082 174.653 176.600 0.225 0.000 0.902 117 E CA -0.632 55.932 56.400 0.274 0.000 0.758 117 E CB 1.941 31.750 29.700 0.182 0.000 1.213 117 E HN 0.798 nan 8.360 nan 0.000 0.426 118 L N 4.167 125.501 121.223 0.184 0.000 2.295 118 L HA 0.468 4.801 4.340 -0.012 0.000 0.285 118 L C -1.509 175.388 176.870 0.045 0.000 1.035 118 L CA -0.052 54.772 54.840 -0.026 0.000 0.806 118 L CB 1.068 43.133 42.059 0.010 0.000 1.214 118 L HN 0.626 nan 8.230 nan 0.000 0.426 119 H N 3.873 122.823 119.070 -0.200 0.000 2.589 119 H HA 0.578 5.127 4.556 -0.011 0.000 0.335 119 H C -1.155 173.946 175.328 -0.378 0.000 1.019 119 H CA -1.141 54.786 56.048 -0.202 0.000 1.213 119 H CB 1.925 31.553 29.762 -0.224 0.000 1.472 119 H HN 0.434 nan 8.280 nan 0.000 0.508 120 V N 3.122 122.952 119.914 -0.139 0.000 2.313 120 V HA 0.440 4.553 4.120 -0.012 0.000 0.278 120 V C 0.113 175.960 176.094 -0.412 0.000 1.017 120 V CA -0.653 61.481 62.300 -0.278 0.000 0.823 120 V CB 0.901 32.629 31.823 -0.158 0.000 1.010 120 V HN 0.847 nan 8.190 nan 0.000 0.443 121 A N 4.428 126.839 122.820 -0.682 0.000 2.306 121 A HA 0.884 5.197 4.320 -0.012 0.000 0.314 121 A C -0.616 176.464 177.584 -0.841 0.000 1.164 121 A CA -0.269 51.352 52.037 -0.693 0.000 0.822 121 A CB 0.484 18.985 19.000 -0.830 0.000 1.130 121 A HN 0.962 nan 8.150 nan 0.000 0.496 122 H N 0.103 119.185 119.070 0.020 0.000 2.980 122 H HA 0.687 5.237 4.556 -0.011 0.000 0.367 122 H C -0.884 174.780 175.328 0.561 0.000 1.206 122 H CA -0.638 55.587 56.048 0.297 0.000 1.126 122 H CB 1.086 30.878 29.762 0.051 0.000 1.838 122 H HN 0.890 nan 8.280 nan 0.000 0.552 123 W N 0.453 122.008 121.300 0.426 0.000 2.844 123 W HA 0.432 5.085 4.660 -0.012 0.000 0.340 123 W C -0.804 175.686 176.519 -0.047 0.000 1.093 123 W CA -0.876 56.576 57.345 0.177 0.000 1.212 123 W CB 1.138 30.558 29.460 -0.066 0.000 1.422 123 W HN 0.470 nan 8.180 nan 0.000 0.515 124 N N 2.238 120.933 118.700 -0.010 0.000 2.400 124 N HA -0.038 4.695 4.740 -0.012 0.000 0.278 124 N C 1.028 176.450 175.510 -0.146 0.000 1.247 124 N CA 0.557 53.271 53.050 -0.561 0.000 0.970 124 N CB 0.642 38.891 38.487 -0.397 0.000 1.312 124 N HN 0.460 nan 8.380 nan 0.000 0.488 125 S N 1.675 117.082 115.700 -0.487 0.000 2.593 125 S HA 0.093 4.556 4.470 -0.012 0.000 0.217 125 S C 1.577 176.043 174.600 -0.224 0.000 0.966 125 S CA 0.189 58.161 58.200 -0.380 0.000 0.914 125 S CB 0.273 63.011 63.200 -0.770 0.000 0.776 125 S HN 0.455 nan 8.310 nan 0.000 0.523 126 A N 2.088 124.730 122.820 -0.297 0.000 1.975 126 A HA 0.202 4.515 4.320 -0.012 0.000 0.215 126 A C 2.221 179.651 177.584 -0.256 0.000 1.170 126 A CA 0.532 52.425 52.037 -0.240 0.000 0.656 126 A CB -0.078 18.776 19.000 -0.243 0.000 0.821 126 A HN 0.348 nan 8.150 nan 0.000 0.449 127 K N -1.713 118.448 120.400 -0.398 0.000 2.313 127 K HA 0.209 4.522 4.320 -0.012 0.000 0.197 127 K C -0.518 175.619 176.600 -0.771 0.000 1.061 127 K CA 0.398 56.292 56.287 -0.655 0.000 0.980 127 K CB 0.173 32.073 32.500 -1.000 0.000 0.888 127 K HN 0.509 nan 8.250 nan 0.000 0.502 128 Y N -0.397 119.930 120.300 0.044 0.000 2.621 128 Y HA 0.233 4.776 4.550 -0.011 0.000 0.334 128 Y C 1.360 177.378 175.900 0.197 0.000 1.074 128 Y CA -0.916 57.236 58.100 0.086 0.000 1.149 128 Y CB 1.543 40.041 38.460 0.063 0.000 1.302 128 Y HN -0.252 nan 8.280 nan 0.000 0.501 129 S N -0.343 115.514 115.700 0.261 0.000 2.511 129 S HA 0.163 4.626 4.470 -0.012 0.000 0.214 129 S C -0.071 174.546 174.600 0.029 0.000 0.997 129 S CA 0.338 58.651 58.200 0.189 0.000 0.908 129 S CB -0.024 63.225 63.200 0.082 0.000 0.803 129 S HN 0.633 nan 8.310 nan 0.000 0.504 130 S N -0.079 115.384 115.700 -0.394 0.000 2.611 130 S HA 0.479 4.942 4.470 -0.012 0.000 0.268 130 S C 0.163 173.878 174.600 -1.475 0.000 1.156 130 S CA -0.812 56.795 58.200 -0.988 0.000 0.817 130 S CB 0.813 63.734 63.200 -0.465 0.000 1.122 130 S HN -0.007 nan 8.310 nan 0.000 0.466 131 L N 1.849 122.064 121.223 -1.681 0.000 2.017 131 L HA 0.196 4.529 4.340 -0.012 0.000 0.208 131 L C 2.672 179.111 176.870 -0.719 0.000 1.073 131 L CA 2.814 56.822 54.840 -1.386 0.000 0.745 131 L CB -1.413 39.934 42.059 -1.187 0.000 0.894 131 L HN 1.007 nan 8.230 nan 0.000 0.432 132 A N -0.746 121.757 122.820 -0.528 0.000 1.917 132 A HA -0.303 4.010 4.320 -0.012 0.000 0.219 132 A C 2.364 179.758 177.584 -0.316 0.000 1.182 132 A CA 2.066 53.909 52.037 -0.324 0.000 0.633 132 A CB -0.789 18.070 19.000 -0.235 0.000 0.819 132 A HN 0.687 nan 8.150 nan 0.000 0.448 133 E N -0.411 119.575 120.200 -0.357 0.000 2.046 133 E HA -0.039 4.304 4.350 -0.012 0.000 0.190 133 E C 2.122 178.433 176.600 -0.483 0.000 0.982 133 E CA 0.867 57.068 56.400 -0.331 0.000 0.800 133 E CB -0.233 29.332 29.700 -0.224 0.000 0.756 133 E HN 0.515 nan 8.360 nan 0.000 0.449 134 A N 1.212 123.729 122.820 -0.504 0.000 1.969 134 A HA 0.017 4.330 4.320 -0.012 0.000 0.218 134 A C 2.372 179.737 177.584 -0.365 0.000 1.169 134 A CA 1.365 53.080 52.037 -0.537 0.000 0.635 134 A CB -0.615 18.317 19.000 -0.113 0.000 0.810 134 A HN 0.396 nan 8.150 nan 0.000 0.445 135 A N 0.405 123.046 122.820 -0.298 0.000 2.042 135 A HA -0.141 4.172 4.320 -0.012 0.000 0.222 135 A C 2.238 179.700 177.584 -0.204 0.000 1.167 135 A CA 2.292 54.236 52.037 -0.154 0.000 0.649 135 A CB -0.698 18.258 19.000 -0.074 0.000 0.809 135 A HN 1.070 nan 8.150 nan 0.000 0.457 136 S N -1.756 113.682 115.700 -0.436 0.000 2.539 136 S HA 0.227 4.690 4.470 -0.012 0.000 0.221 136 S C 0.360 174.740 174.600 -0.367 0.000 0.987 136 S CA -0.520 57.307 58.200 -0.623 0.000 0.929 136 S CB 0.244 62.962 63.200 -0.803 0.000 0.832 136 S HN 0.299 nan 8.310 nan 0.000 0.492 137 K N 1.624 121.830 120.400 -0.322 0.000 2.205 137 K HA 0.567 4.880 4.320 -0.012 0.000 0.279 137 K C 1.219 177.784 176.600 -0.058 0.000 1.027 137 K CA 0.195 56.347 56.287 -0.226 0.000 0.932 137 K CB 1.210 33.443 32.500 -0.445 0.000 1.032 137 K HN 0.143 nan 8.250 nan 0.000 0.466 138 A N 2.364 125.190 122.820 0.010 0.000 1.986 138 A HA -0.194 4.118 4.320 -0.012 0.000 0.220 138 A C 0.977 178.631 177.584 0.116 0.000 1.171 138 A CA 2.179 54.253 52.037 0.062 0.000 0.640 138 A CB -0.321 18.721 19.000 0.070 0.000 0.811 138 A HN 0.790 nan 8.150 nan 0.000 0.451 139 D N -1.831 118.673 120.400 0.174 0.000 2.559 139 D HA 0.257 4.890 4.640 -0.012 0.000 0.234 139 D C 1.125 177.639 176.300 0.357 0.000 1.226 139 D CA 0.538 54.699 54.000 0.267 0.000 0.830 139 D CB -0.577 40.382 40.800 0.264 0.000 1.028 139 D HN 0.207 nan 8.370 nan 0.000 0.492 140 G N 0.216 109.161 108.800 0.241 0.000 2.453 140 G HA2 0.188 4.141 3.960 -0.012 0.000 0.215 140 G HA3 0.188 4.141 3.960 -0.012 0.000 0.215 140 G C 0.657 175.747 174.900 0.316 0.000 1.147 140 G CA 0.201 45.433 45.100 0.219 0.000 0.802 140 G HN 0.273 nan 8.290 nan 0.000 0.535 141 L N -0.294 121.088 121.223 0.265 0.000 2.323 141 L HA 0.790 5.123 4.340 -0.012 0.000 0.265 141 L C -0.596 176.296 176.870 0.037 0.000 1.012 141 L CA -1.191 53.797 54.840 0.247 0.000 0.820 141 L CB 2.488 44.627 42.059 0.132 0.000 1.334 141 L HN 0.014 nan 8.230 nan 0.000 0.427 142 A N 1.628 124.392 122.820 -0.092 0.000 2.375 142 A HA 0.789 5.102 4.320 -0.012 0.000 0.295 142 A C -1.261 176.176 177.584 -0.244 0.000 1.066 142 A CA -0.452 51.344 52.037 -0.403 0.000 0.722 142 A CB 1.665 19.981 19.000 -1.139 0.000 1.206 142 A HN 0.345 nan 8.150 nan 0.000 0.435 143 V N 3.754 123.387 119.914 -0.468 0.000 2.531 143 V HA 0.421 4.534 4.120 -0.012 0.000 0.301 143 V C -0.319 175.611 176.094 -0.273 0.000 1.034 143 V CA -0.315 61.690 62.300 -0.491 0.000 0.865 143 V CB 1.684 32.837 31.823 -1.117 0.000 0.995 143 V HN 0.789 nan 8.190 nan 0.000 0.424 144 I N 3.806 124.350 120.570 -0.043 0.000 2.342 144 I HA 0.566 4.728 4.170 -0.012 0.000 0.291 144 I C 0.885 177.119 176.117 0.195 0.000 1.010 144 I CA 0.091 61.434 61.300 0.072 0.000 1.308 144 I CB 1.380 39.424 38.000 0.074 0.000 1.400 144 I HN 0.747 nan 8.210 nan 0.000 0.488 145 G N 5.716 114.701 108.800 0.308 0.000 2.416 145 G HA2 0.607 4.560 3.960 -0.012 0.000 0.324 145 G HA3 0.607 4.560 3.960 -0.012 0.000 0.324 145 G C -0.983 174.077 174.900 0.266 0.000 1.194 145 G CA -0.316 45.038 45.100 0.424 0.000 0.922 145 G HN 0.354 nan 8.290 nan 0.000 0.467 146 V N 3.568 123.629 119.914 0.245 0.000 2.444 146 V HA 0.349 4.462 4.120 -0.012 0.000 0.294 146 V C 0.171 176.363 176.094 0.163 0.000 1.022 146 V CA -0.699 61.699 62.300 0.163 0.000 0.850 146 V CB 1.460 33.357 31.823 0.123 0.000 0.992 146 V HN 0.646 nan 8.190 nan 0.000 0.426 147 L N 5.402 126.682 121.223 0.095 0.000 2.380 147 L HA 0.440 4.773 4.340 -0.012 0.000 0.273 147 L C 0.020 176.900 176.870 0.017 0.000 1.138 147 L CA 0.250 55.109 54.840 0.033 0.000 0.832 147 L CB 0.650 42.585 42.059 -0.206 0.000 1.124 147 L HN 0.536 nan 8.230 nan 0.000 0.454 148 M N 4.526 124.206 119.600 0.133 0.000 2.072 148 M HA 0.324 4.797 4.480 -0.012 0.000 0.331 148 M C -0.414 176.007 176.300 0.203 0.000 1.004 148 M CA -0.249 55.152 55.300 0.168 0.000 0.952 148 M CB 1.533 34.291 32.600 0.264 0.000 1.511 148 M HN 0.376 nan 8.290 nan 0.000 0.422 149 K N 3.117 123.612 120.400 0.158 0.000 2.211 149 K HA 0.418 4.731 4.320 -0.012 0.000 0.275 149 K C -0.715 175.986 176.600 0.168 0.000 1.024 149 K CA -0.512 55.926 56.287 0.253 0.000 0.887 149 K CB 1.467 34.110 32.500 0.237 0.000 1.084 149 K HN 0.567 nan 8.250 nan 0.000 0.463 150 V N 4.677 124.687 119.914 0.159 0.000 2.599 150 V HA 0.372 4.485 4.120 -0.012 0.000 0.300 150 V C 0.497 176.636 176.094 0.075 0.000 1.034 150 V CA 1.782 64.139 62.300 0.094 0.000 1.115 150 V CB 0.263 32.132 31.823 0.076 0.000 0.934 150 V HN 1.092 nan 8.190 nan 0.000 0.485 151 G N 5.568 114.397 108.800 0.048 0.000 2.623 151 G HA2 0.143 4.096 3.960 -0.012 0.000 0.085 151 G HA3 0.143 4.096 3.960 -0.012 0.000 0.085 151 G C -0.510 174.403 174.900 0.021 0.000 1.116 151 G CA -0.551 44.572 45.100 0.038 0.000 1.200 151 G HN 0.584 nan 8.290 nan 0.000 0.556 152 E N 1.090 121.304 120.200 0.023 0.000 2.415 152 E HA 0.447 4.790 4.350 -0.012 0.000 0.262 152 E C 0.691 177.295 176.600 0.007 0.000 1.038 152 E CA 0.343 56.750 56.400 0.013 0.000 0.921 152 E CB 1.303 31.013 29.700 0.017 0.000 0.950 152 E HN 0.742 nan 8.360 nan 0.000 0.438 153 A N 3.628 126.445 122.820 -0.005 0.000 2.511 153 A HA -0.027 4.286 4.320 -0.012 0.000 0.242 153 A C 0.504 178.089 177.584 0.003 0.000 1.069 153 A CA -0.168 51.859 52.037 -0.016 0.000 0.763 153 A CB 0.045 19.029 19.000 -0.026 0.000 1.001 153 A HN 0.479 nan 8.150 nan 0.000 0.498 154 N N 3.335 122.038 118.700 0.006 0.000 2.462 154 N HA 0.231 4.964 4.740 -0.012 0.000 0.242 154 N C -1.607 173.930 175.510 0.045 0.000 1.010 154 N CA -2.114 50.958 53.050 0.037 0.000 0.939 154 N CB 1.332 39.857 38.487 0.063 0.000 1.127 154 N HN 0.348 nan 8.380 nan 0.000 0.509 155 P HA -0.124 nan 4.420 nan 0.000 0.220 155 P C 0.349 177.706 177.300 0.095 0.000 1.148 155 P CA 1.135 64.268 63.100 0.056 0.000 0.803 155 P CB 0.457 32.185 31.700 0.047 0.000 0.782 156 K N -0.430 120.042 120.400 0.121 0.000 2.555 156 K HA 0.093 4.406 4.320 -0.012 0.000 0.193 156 K C 1.752 178.508 176.600 0.260 0.000 1.032 156 K CA 0.315 56.714 56.287 0.186 0.000 1.004 156 K CB -0.252 32.347 32.500 0.166 0.000 0.804 156 K HN 0.258 nan 8.250 nan 0.000 0.496 157 L N 0.015 121.356 121.223 0.196 0.000 2.585 157 L HA 0.001 4.334 4.340 -0.012 0.000 0.226 157 L C 2.161 179.120 176.870 0.149 0.000 1.113 157 L CA 0.001 54.968 54.840 0.212 0.000 0.876 157 L CB 0.074 42.210 42.059 0.128 0.000 1.072 157 L HN 0.083 nan 8.230 nan 0.000 0.468 158 Q N 1.440 121.310 119.800 0.118 0.000 2.062 158 Q HA -0.295 4.037 4.340 -0.012 0.000 0.209 158 Q C 2.142 178.189 176.000 0.079 0.000 0.996 158 Q CA 2.039 57.887 55.803 0.075 0.000 0.859 158 Q CB -0.114 28.665 28.738 0.068 0.000 0.920 158 Q HN 0.267 nan 8.270 nan 0.000 0.415 159 K N -0.935 119.528 120.400 0.105 0.000 2.063 159 K HA -0.134 4.179 4.320 -0.012 0.000 0.208 159 K C 1.870 178.572 176.600 0.170 0.000 1.048 159 K CA 1.503 57.831 56.287 0.068 0.000 0.928 159 K CB -0.069 32.420 32.500 -0.017 0.000 0.713 159 K HN 0.170 nan 8.250 nan 0.000 0.442 160 V N 1.767 121.807 119.914 0.210 0.000 2.295 160 V HA -0.256 3.857 4.120 -0.012 0.000 0.246 160 V C 2.353 178.508 176.094 0.100 0.000 1.049 160 V CA 1.614 64.060 62.300 0.244 0.000 1.024 160 V CB -0.371 31.671 31.823 0.364 0.000 0.648 160 V HN 0.315 nan 8.190 nan 0.000 0.447 161 L N -0.142 121.119 121.223 0.062 0.000 2.046 161 L HA -0.186 4.147 4.340 -0.012 0.000 0.208 161 L C 2.276 179.114 176.870 -0.053 0.000 1.077 161 L CA 1.531 56.347 54.840 -0.040 0.000 0.747 161 L CB -0.773 41.236 42.059 -0.085 0.000 0.896 161 L HN 0.344 nan 8.230 nan 0.000 0.432 162 D N 0.104 120.499 120.400 -0.009 0.000 2.310 162 D HA -0.097 4.536 4.640 -0.012 0.000 0.212 162 D C 2.032 178.326 176.300 -0.010 0.000 0.965 162 D CA 1.226 55.217 54.000 -0.015 0.000 0.879 162 D CB 0.190 40.990 40.800 -0.001 0.000 0.921 162 D HN 0.345 nan 8.370 nan 0.000 0.510 163 A N 0.219 123.050 122.820 0.019 0.000 2.081 163 A HA 0.063 4.375 4.320 -0.012 0.000 0.214 163 A C 2.237 179.778 177.584 -0.072 0.000 1.158 163 A CA 0.012 52.068 52.037 0.030 0.000 0.724 163 A CB -0.339 18.779 19.000 0.198 0.000 0.826 163 A HN 0.152 nan 8.150 nan 0.000 0.463 164 L N 0.058 121.187 121.223 -0.156 0.000 2.127 164 L HA -0.276 4.057 4.340 -0.012 0.000 0.211 164 L C 2.689 179.471 176.870 -0.145 0.000 1.089 164 L CA 1.622 56.322 54.840 -0.233 0.000 0.757 164 L CB -0.640 41.243 42.059 -0.293 0.000 0.899 164 L HN 0.611 nan 8.230 nan 0.000 0.434 165 Q N 0.348 120.088 119.800 -0.100 0.000 2.439 165 Q HA -0.101 4.231 4.340 -0.012 0.000 0.211 165 Q C 1.764 177.729 176.000 -0.059 0.000 0.978 165 Q CA 1.528 57.287 55.803 -0.073 0.000 0.897 165 Q CB -0.563 28.141 28.738 -0.058 0.000 0.956 165 Q HN 0.375 nan 8.270 nan 0.000 0.483 166 A N 0.994 123.780 122.820 -0.057 0.000 2.267 166 A HA 0.330 4.643 4.320 -0.012 0.000 0.213 166 A C 1.270 178.826 177.584 -0.046 0.000 1.192 166 A CA 0.339 52.352 52.037 -0.040 0.000 0.851 166 A CB -0.105 18.881 19.000 -0.022 0.000 0.881 166 A HN 0.577 nan 8.150 nan 0.000 0.494 167 I N -5.478 115.050 120.570 -0.070 0.000 3.083 167 I HA 0.358 4.521 4.170 -0.012 0.000 0.336 167 I C 0.564 176.634 176.117 -0.078 0.000 1.497 167 I CA -0.541 60.717 61.300 -0.071 0.000 0.936 167 I CB 0.579 38.530 38.000 -0.082 0.000 1.671 167 I HN -0.269 nan 8.210 nan 0.000 0.535 168 K N 1.598 121.958 120.400 -0.067 0.000 2.103 168 K HA -0.020 4.293 4.320 -0.012 0.000 0.207 168 K C 1.013 177.587 176.600 -0.043 0.000 1.048 168 K CA 1.591 57.842 56.287 -0.059 0.000 0.930 168 K CB -0.407 32.064 32.500 -0.049 0.000 0.716 168 K HN 0.726 nan 8.250 nan 0.000 0.444 169 T N -1.520 113.010 114.554 -0.040 0.000 2.940 169 T HA 0.309 4.651 4.350 -0.012 0.000 0.288 169 T C -0.118 174.557 174.700 -0.042 0.000 1.033 169 T CA -1.028 61.051 62.100 -0.034 0.000 1.033 169 T CB 2.306 71.156 68.868 -0.029 0.000 1.079 169 T HN -0.056 nan 8.240 nan 0.000 0.496 170 K N 0.304 120.677 120.400 -0.045 0.000 2.504 170 K HA 0.261 4.574 4.320 -0.012 0.000 0.278 170 K C 1.446 178.014 176.600 -0.054 0.000 1.025 170 K CA 1.436 57.687 56.287 -0.060 0.000 1.093 170 K CB -0.720 31.742 32.500 -0.063 0.000 0.873 170 K HN 1.097 nan 8.250 nan 0.000 0.483 171 G N 3.409 112.171 108.800 -0.062 0.000 2.284 171 G HA2 -0.270 3.683 3.960 -0.012 0.000 0.230 171 G HA3 -0.270 3.683 3.960 -0.012 0.000 0.230 171 G C -0.221 174.656 174.900 -0.038 0.000 1.021 171 G CA 0.036 45.108 45.100 -0.048 0.000 0.619 171 G HN 0.610 nan 8.290 nan 0.000 0.510 172 K N 1.509 121.885 120.400 -0.039 0.000 2.382 172 K HA 0.424 4.737 4.320 -0.012 0.000 0.275 172 K C 0.750 177.331 176.600 -0.031 0.000 1.009 172 K CA 0.447 56.715 56.287 -0.032 0.000 0.970 172 K CB 0.385 32.865 32.500 -0.034 0.000 0.934 172 K HN 0.721 nan 8.250 nan 0.000 0.479 173 R N -0.111 120.377 120.500 -0.020 0.000 2.774 173 R HA 0.799 5.131 4.340 -0.012 0.000 0.272 173 R C -1.646 174.653 176.300 -0.003 0.000 1.000 173 R CA -1.132 54.960 56.100 -0.013 0.000 0.906 173 R CB 1.846 32.143 30.300 -0.006 0.000 1.227 173 R HN 0.560 nan 8.270 nan 0.000 0.468 174 A N 1.590 124.416 122.820 0.009 0.000 2.606 174 A HA 0.669 4.981 4.320 -0.012 0.000 0.293 174 A C -2.932 174.684 177.584 0.052 0.000 1.082 174 A CA -1.747 50.305 52.037 0.024 0.000 0.685 174 A CB 2.017 21.030 19.000 0.021 0.000 1.284 174 A HN 0.527 nan 8.150 nan 0.000 0.408 175 P HA 0.360 nan 4.420 nan 0.000 0.268 175 P C -1.152 176.212 177.300 0.108 0.000 1.204 175 P CA 0.611 63.744 63.100 0.056 0.000 0.768 175 P CB 0.062 31.775 31.700 0.022 0.000 0.842 176 F N 3.643 123.554 119.950 -0.064 0.000 2.716 176 F HA 0.378 4.898 4.527 -0.012 0.000 0.354 176 F C -0.275 175.485 175.800 -0.067 0.000 1.168 176 F CA -0.050 57.904 58.000 -0.076 0.000 1.045 176 F CB 0.827 39.754 39.000 -0.123 0.000 1.311 176 F HN 0.243 nan 8.300 nan 0.000 0.477 177 T N 0.773 115.185 114.554 -0.238 0.000 2.910 177 T HA 0.370 4.713 4.350 -0.012 0.000 0.287 177 T C -0.026 174.615 174.700 -0.099 0.000 1.050 177 T CA -0.946 61.089 62.100 -0.108 0.000 1.011 177 T CB 1.483 70.324 68.868 -0.045 0.000 1.195 177 T HN 0.550 nan 8.240 nan 0.000 0.540 178 N N -0.129 118.588 118.700 0.028 0.000 2.667 178 N HA -0.183 4.550 4.740 -0.012 0.000 0.263 178 N C -1.383 174.234 175.510 0.179 0.000 1.038 178 N CA 0.444 53.542 53.050 0.080 0.000 0.749 178 N CB -1.642 36.864 38.487 0.033 0.000 0.892 178 N HN 0.713 nan 8.380 nan 0.000 0.546 179 F N 0.846 120.852 119.950 0.093 0.000 2.574 179 F HA 0.365 4.887 4.527 -0.008 0.000 0.313 179 F C -1.019 174.993 175.800 0.354 0.000 1.130 179 F CA -1.257 56.864 58.000 0.202 0.000 0.936 179 F CB 1.441 40.604 39.000 0.273 0.000 1.219 179 F HN 0.079 nan 8.300 nan 0.000 0.445 180 D N 8.082 128.195 120.400 -0.479 0.000 2.427 180 D HA 0.353 4.986 4.640 -0.012 0.000 0.226 180 D C -1.908 174.026 176.300 -0.610 0.000 1.076 180 D CA -2.491 51.342 54.000 -0.279 0.000 0.849 180 D CB 2.046 42.772 40.800 -0.124 0.000 1.052 180 D HN 0.282 nan 8.370 nan 0.000 0.515 181 P HA -0.128 nan 4.420 nan 0.000 0.231 181 P C 1.060 178.302 177.300 -0.097 0.000 1.158 181 P CA 0.511 63.442 63.100 -0.281 0.000 0.763 181 P CB 0.145 31.670 31.700 -0.292 0.000 0.805 182 S N -0.237 115.520 115.700 0.094 0.000 2.447 182 S HA -0.115 4.348 4.470 -0.012 0.000 0.233 182 S C 1.844 176.418 174.600 -0.044 0.000 1.006 182 S CA 1.641 59.869 58.200 0.046 0.000 0.957 182 S CB -1.951 61.202 63.200 -0.078 0.000 0.773 182 S HN 0.332 nan 8.310 nan 0.000 0.507 183 T N 0.231 114.728 114.554 -0.095 0.000 3.051 183 T HA 0.187 4.530 4.350 -0.012 0.000 0.269 183 T C 1.496 176.202 174.700 0.009 0.000 1.127 183 T CA 0.613 62.678 62.100 -0.057 0.000 1.107 183 T CB -0.595 68.221 68.868 -0.088 0.000 0.898 183 T HN 0.448 nan 8.240 nan 0.000 0.517 184 L N -0.171 121.057 121.223 0.009 0.000 2.477 184 L HA 0.388 4.721 4.340 -0.012 0.000 0.220 184 L C 0.887 177.785 176.870 0.046 0.000 1.106 184 L CA -0.097 54.781 54.840 0.064 0.000 0.851 184 L CB -0.222 41.866 42.059 0.048 0.000 0.994 184 L HN 0.234 nan 8.230 nan 0.000 0.462 185 L N 1.220 122.451 121.223 0.015 0.000 2.464 185 L HA 0.213 4.546 4.340 -0.012 0.000 0.264 185 L C -1.752 175.125 176.870 0.011 0.000 1.199 185 L CA -1.758 53.090 54.840 0.013 0.000 0.818 185 L CB -0.110 41.946 42.059 -0.005 0.000 1.102 185 L HN -0.122 nan 8.230 nan 0.000 0.473 186 P HA 0.053 nan 4.420 nan 0.000 0.272 186 P C 0.378 177.666 177.300 -0.021 0.000 1.240 186 P CA -0.429 62.668 63.100 -0.005 0.000 0.791 186 P CB 0.891 32.581 31.700 -0.016 0.000 0.978 187 S N 0.173 115.859 115.700 -0.024 0.000 2.370 187 S HA -0.100 4.363 4.470 -0.012 0.000 0.226 187 S C 1.186 175.760 174.600 -0.043 0.000 1.033 187 S CA 0.931 59.113 58.200 -0.031 0.000 1.011 187 S CB -0.804 62.379 63.200 -0.028 0.000 0.852 187 S HN 0.600 nan 8.310 nan 0.000 0.457 188 S N 0.040 115.705 115.700 -0.058 0.000 2.508 188 S HA 0.573 5.036 4.470 -0.012 0.000 0.284 188 S C 0.097 174.654 174.600 -0.071 0.000 1.192 188 S CA -0.904 57.250 58.200 -0.077 0.000 1.070 188 S CB 0.789 63.918 63.200 -0.119 0.000 1.004 188 S HN 0.436 nan 8.310 nan 0.000 0.493 189 L N 2.986 124.182 121.223 -0.046 0.000 2.872 189 L HA 0.319 4.652 4.340 -0.012 0.000 0.245 189 L C -0.145 176.772 176.870 0.079 0.000 1.211 189 L CA -0.347 54.494 54.840 0.002 0.000 1.013 189 L CB -0.065 41.997 42.059 0.005 0.000 1.326 189 L HN 0.545 nan 8.230 nan 0.000 0.525 190 D N 1.733 122.091 120.400 -0.070 0.000 2.472 190 D HA 0.231 4.864 4.640 -0.012 0.000 0.237 190 D C -0.189 176.051 176.300 -0.101 0.000 1.141 190 D CA 0.798 54.698 54.000 -0.167 0.000 0.875 190 D CB 0.782 41.229 40.800 -0.588 0.000 1.192 190 D HN 0.043 nan 8.370 nan 0.000 0.450 191 F N -0.974 118.912 119.950 -0.106 0.000 2.715 191 F HA 0.677 5.197 4.527 -0.012 0.000 0.318 191 F C -1.552 174.249 175.800 0.001 0.000 1.141 191 F CA -1.348 56.601 58.000 -0.085 0.000 0.950 191 F CB 1.151 40.153 39.000 0.003 0.000 1.374 191 F HN 0.131 nan 8.300 nan 0.000 0.477 192 W N 0.571 122.110 121.300 0.400 0.000 2.761 192 W HA 0.637 5.290 4.660 -0.013 0.000 0.340 192 W C -0.836 175.938 176.519 0.426 0.000 1.072 192 W CA -0.808 56.691 57.345 0.258 0.000 1.215 192 W CB 2.126 31.723 29.460 0.228 0.000 1.420 192 W HN 0.735 nan 8.180 nan 0.000 0.519 193 T N 2.529 117.422 114.554 0.566 0.000 2.916 193 T HA 0.675 5.018 4.350 -0.012 0.000 0.305 193 T C -1.786 173.171 174.700 0.429 0.000 1.119 193 T CA -0.216 62.160 62.100 0.460 0.000 1.008 193 T CB 1.348 70.424 68.868 0.346 0.000 1.129 193 T HN 0.315 nan 8.240 nan 0.000 0.480 194 Y N 1.863 122.300 120.300 0.228 0.000 2.604 194 Y HA 0.732 5.275 4.550 -0.012 0.000 0.331 194 Y C -3.255 172.783 175.900 0.230 0.000 1.158 194 Y CA -2.480 55.730 58.100 0.184 0.000 1.056 194 Y CB 0.702 39.256 38.460 0.156 0.000 1.330 194 Y HN 0.396 nan 8.280 nan 0.000 0.457 195 P HA 0.437 nan 4.420 nan 0.000 0.282 195 P C -0.407 176.977 177.300 0.141 0.000 1.274 195 P CA 0.533 63.683 63.100 0.082 0.000 0.770 195 P CB 1.692 33.469 31.700 0.129 0.000 0.867 196 G N 2.202 111.068 108.800 0.109 0.000 3.195 196 G HA2 0.682 4.635 3.960 -0.012 0.000 0.217 196 G HA3 0.682 4.635 3.960 -0.012 0.000 0.217 196 G C -0.799 174.278 174.900 0.294 0.000 1.166 196 G CA -0.372 44.906 45.100 0.297 0.000 0.812 196 G HN 0.636 nan 8.290 nan 0.000 0.617 197 S N -1.662 114.287 115.700 0.415 0.000 2.794 197 S HA 0.689 5.152 4.470 -0.012 0.000 0.299 197 S C -0.725 174.081 174.600 0.343 0.000 1.179 197 S CA -0.770 57.599 58.200 0.283 0.000 0.838 197 S CB 0.887 64.195 63.200 0.180 0.000 1.206 197 S HN 0.572 nan 8.310 nan 0.000 0.523 198 L N 1.646 122.952 121.223 0.140 0.000 2.426 198 L HA 0.280 4.613 4.340 -0.012 0.000 0.271 198 L C 1.770 178.664 176.870 0.040 0.000 1.169 198 L CA 0.009 54.876 54.840 0.045 0.000 0.836 198 L CB 0.813 42.770 42.059 -0.170 0.000 1.112 198 L HN 1.093 nan 8.230 nan 0.000 0.465 199 T N -2.511 112.096 114.554 0.088 0.000 3.148 199 T HA 0.064 4.406 4.350 -0.012 0.000 0.253 199 T C 0.115 174.901 174.700 0.144 0.000 1.134 199 T CA 0.177 62.358 62.100 0.135 0.000 1.051 199 T CB -0.508 68.475 68.868 0.192 0.000 0.959 199 T HN 0.793 nan 8.240 nan 0.000 0.525 200 H N -2.868 116.098 119.070 -0.174 0.000 3.008 200 H HA 0.674 5.225 4.556 -0.008 0.000 0.354 200 H C -3.544 171.028 175.328 -1.260 0.000 1.252 200 H CA -2.859 52.675 56.048 -0.857 0.000 1.117 200 H CB -0.019 29.323 29.762 -0.700 0.000 1.857 200 H HN -0.231 nan 8.280 nan 0.000 0.547 201 P HA -0.063 nan 4.420 nan 0.000 0.264 201 P C -1.709 174.955 177.300 -1.061 0.000 1.173 201 P CA -0.538 61.437 63.100 -1.875 0.000 0.761 201 P CB 0.390 30.300 31.700 -2.985 0.000 0.794 202 P HA -0.022 nan 4.420 nan 0.000 0.239 202 P C 0.342 177.106 177.300 -0.892 0.000 1.184 202 P CA 0.517 63.007 63.100 -1.016 0.000 0.760 202 P CB -0.050 30.952 31.700 -1.162 0.000 0.884 203 L N -3.709 117.078 121.223 -0.727 0.000 4.001 203 L HA -0.231 4.102 4.340 -0.012 0.000 0.413 203 L C -0.196 176.583 176.870 -0.152 0.000 1.185 203 L CA 0.032 54.640 54.840 -0.387 0.000 0.963 203 L CB -2.821 39.053 42.059 -0.309 0.000 1.976 203 L HN 0.025 nan 8.230 nan 0.000 0.939 204 Y N 0.944 121.187 120.300 -0.096 0.000 2.712 204 Y HA 0.032 4.575 4.550 -0.010 0.000 0.333 204 Y C 1.563 177.460 175.900 -0.006 0.000 1.225 204 Y CA -0.329 57.744 58.100 -0.045 0.000 1.499 204 Y CB 0.104 38.528 38.460 -0.060 0.000 1.288 204 Y HN 0.155 nan 8.280 nan 0.000 0.575 205 E N 1.391 121.706 120.200 0.191 0.000 2.110 205 E HA 0.116 4.459 4.350 -0.012 0.000 0.300 205 E C 0.133 176.797 176.600 0.107 0.000 1.278 205 E CA 0.069 56.553 56.400 0.140 0.000 1.365 205 E CB -0.132 29.641 29.700 0.122 0.000 1.283 205 E HN 0.604 nan 8.360 nan 0.000 0.490 206 S N -0.888 114.873 115.700 0.101 0.000 2.819 206 S HA 0.165 4.628 4.470 -0.012 0.000 0.249 206 S C 0.261 174.885 174.600 0.040 0.000 1.030 206 S CA -0.481 57.755 58.200 0.060 0.000 1.052 206 S CB 0.471 63.689 63.200 0.030 0.000 1.017 206 S HN 0.052 nan 8.310 nan 0.000 0.576 207 V N 2.317 122.234 119.914 0.005 0.000 2.398 207 V HA 0.476 4.589 4.120 -0.012 0.000 0.286 207 V C -0.119 175.859 176.094 -0.193 0.000 1.026 207 V CA -0.370 61.828 62.300 -0.170 0.000 0.868 207 V CB 1.468 33.043 31.823 -0.413 0.000 0.982 207 V HN 0.358 nan 8.190 nan 0.000 0.443 208 T N 4.782 119.220 114.554 -0.193 0.000 2.738 208 T HA 0.314 4.657 4.350 -0.012 0.000 0.298 208 T C -0.500 174.059 174.700 -0.236 0.000 0.962 208 T CA -0.077 61.964 62.100 -0.099 0.000 0.972 208 T CB 0.082 69.030 68.868 0.133 0.000 0.928 208 T HN 0.559 nan 8.240 nan 0.000 0.474 209 W N 3.631 124.766 121.300 -0.274 0.000 2.316 209 W HA 0.512 5.163 4.660 -0.014 0.000 0.321 209 W C -0.008 176.458 176.519 -0.089 0.000 1.203 209 W CA -0.912 56.289 57.345 -0.240 0.000 1.214 209 W CB 0.662 29.848 29.460 -0.457 0.000 1.169 209 W HN 0.319 nan 8.180 nan 0.000 0.561 210 I N 6.178 126.877 120.570 0.215 0.000 2.466 210 I HA 0.196 4.359 4.170 -0.012 0.000 0.279 210 I C -0.748 175.527 176.117 0.262 0.000 1.033 210 I CA -0.961 60.427 61.300 0.146 0.000 1.123 210 I CB 0.323 38.249 38.000 -0.124 0.000 1.237 210 I HN 0.186 nan 8.210 nan 0.000 0.460 211 I N 4.849 125.653 120.570 0.390 0.000 2.321 211 I HA 0.257 4.420 4.170 -0.012 0.000 0.291 211 I C 0.538 176.886 176.117 0.385 0.000 0.998 211 I CA -0.386 61.132 61.300 0.363 0.000 1.227 211 I CB 1.295 39.523 38.000 0.381 0.000 1.368 211 I HN 0.420 nan 8.210 nan 0.000 0.466 212 C N 6.119 125.560 119.300 0.235 0.000 2.644 212 C HA 0.066 4.518 4.460 -0.012 0.000 0.417 212 C C 2.166 177.168 174.990 0.020 0.000 1.304 212 C CA -0.444 58.636 59.018 0.103 0.000 2.035 212 C CB 0.442 28.216 27.740 0.057 0.000 2.673 212 C HN 0.861 nan 8.230 nan 0.000 0.602 213 K N 1.592 121.817 120.400 -0.293 0.000 2.103 213 K HA -0.058 4.255 4.320 -0.012 0.000 0.204 213 K C 0.837 177.319 176.600 -0.197 0.000 1.052 213 K CA 1.131 57.112 56.287 -0.509 0.000 0.945 213 K CB 0.078 31.949 32.500 -1.049 0.000 0.722 213 K HN 0.812 nan 8.250 nan 0.000 0.443 214 E N 1.449 121.541 120.200 -0.181 0.000 2.283 214 E HA 0.042 4.385 4.350 -0.012 0.000 0.278 214 E C -0.858 175.702 176.600 -0.066 0.000 1.027 214 E CA -0.481 55.852 56.400 -0.112 0.000 0.843 214 E CB 1.071 30.705 29.700 -0.110 0.000 1.062 214 E HN 0.309 nan 8.360 nan 0.000 0.401 215 S N 4.114 119.769 115.700 -0.074 0.000 2.693 215 S HA 0.593 5.056 4.470 -0.012 0.000 0.276 215 S C 0.278 174.867 174.600 -0.019 0.000 1.192 215 S CA -0.890 57.261 58.200 -0.083 0.000 0.994 215 S CB 0.771 63.858 63.200 -0.188 0.000 1.012 215 S HN 0.534 nan 8.310 nan 0.000 0.550 216 I N -1.710 118.870 120.570 0.018 0.000 2.957 216 I HA 0.735 4.898 4.170 -0.012 0.000 0.310 216 I C -0.048 176.111 176.117 0.069 0.000 1.063 216 I CA -0.909 60.422 61.300 0.053 0.000 1.033 216 I CB 1.936 39.989 38.000 0.087 0.000 1.230 216 I HN 0.608 nan 8.210 nan 0.000 0.447 217 S N 1.838 117.580 115.700 0.070 0.000 2.693 217 S HA 0.784 5.247 4.470 -0.012 0.000 0.276 217 S C -0.791 173.853 174.600 0.074 0.000 1.192 217 S CA -0.471 57.771 58.200 0.070 0.000 0.994 217 S CB 1.607 64.838 63.200 0.051 0.000 1.012 217 S HN 0.728 nan 8.310 nan 0.000 0.550 218 V N 2.378 122.324 119.914 0.054 0.000 2.966 218 V HA 0.539 4.652 4.120 -0.012 0.000 0.288 218 V C -0.441 175.645 176.094 -0.013 0.000 1.380 218 V CA -0.268 62.040 62.300 0.013 0.000 0.966 218 V CB 1.854 33.695 31.823 0.030 0.000 1.115 218 V HN 1.124 nan 8.190 nan 0.000 0.436 219 S N 3.768 119.434 115.700 -0.058 0.000 2.669 219 S HA 0.375 4.838 4.470 -0.012 0.000 0.270 219 S C 1.374 175.924 174.600 -0.083 0.000 1.225 219 S CA 0.462 58.628 58.200 -0.056 0.000 0.991 219 S CB 1.559 64.722 63.200 -0.061 0.000 0.987 219 S HN 1.366 nan 8.310 nan 0.000 0.552 220 S N 0.422 116.087 115.700 -0.059 0.000 2.382 220 S HA -0.129 4.334 4.470 -0.012 0.000 0.228 220 S C 1.497 176.034 174.600 -0.106 0.000 1.027 220 S CA 1.662 59.824 58.200 -0.063 0.000 0.991 220 S CB -0.808 62.371 63.200 -0.034 0.000 0.823 220 S HN 0.780 nan 8.310 nan 0.000 0.469 221 E N 1.101 121.234 120.200 -0.111 0.000 2.152 221 E HA -0.038 4.304 4.350 -0.012 0.000 0.192 221 E C 2.313 178.784 176.600 -0.216 0.000 0.983 221 E CA 0.961 57.280 56.400 -0.134 0.000 0.818 221 E CB -0.226 29.411 29.700 -0.104 0.000 0.758 221 E HN 0.630 nan 8.360 nan 0.000 0.467 222 Q N -0.061 119.583 119.800 -0.260 0.000 2.119 222 Q HA -0.037 4.295 4.340 -0.012 0.000 0.201 222 Q C 2.146 177.732 176.000 -0.689 0.000 0.972 222 Q CA 0.829 56.375 55.803 -0.427 0.000 0.847 222 Q CB -0.070 28.439 28.738 -0.381 0.000 0.903 222 Q HN 0.299 nan 8.270 nan 0.000 0.433 223 L N 0.157 121.077 121.223 -0.504 0.000 2.093 223 L HA -0.137 4.196 4.340 -0.012 0.000 0.208 223 L C 2.466 179.089 176.870 -0.411 0.000 1.085 223 L CA 0.786 55.333 54.840 -0.487 0.000 0.755 223 L CB -0.525 41.423 42.059 -0.185 0.000 0.904 223 L HN 0.197 nan 8.230 nan 0.000 0.435 224 A N -0.555 122.092 122.820 -0.289 0.000 1.972 224 A HA -0.236 4.077 4.320 -0.012 0.000 0.219 224 A C 2.232 179.673 177.584 -0.239 0.000 1.169 224 A CA 1.411 53.327 52.037 -0.202 0.000 0.635 224 A CB -0.357 18.558 19.000 -0.140 0.000 0.810 224 A HN 0.479 nan 8.150 nan 0.000 0.446 225 Q N -1.473 118.126 119.800 -0.335 0.000 2.079 225 Q HA -0.127 4.206 4.340 -0.012 0.000 0.200 225 Q C 1.789 177.630 176.000 -0.265 0.000 0.974 225 Q CA 1.272 56.896 55.803 -0.298 0.000 0.840 225 Q CB -0.267 28.263 28.738 -0.345 0.000 0.898 225 Q HN 0.689 nan 8.270 nan 0.000 0.430 226 F N 0.955 120.572 119.950 -0.556 0.000 2.102 226 F HA -0.129 4.388 4.527 -0.016 0.000 0.298 226 F C 2.181 177.514 175.800 -0.779 0.000 1.105 226 F CA 1.163 58.595 58.000 -0.947 0.000 1.239 226 F CB -0.575 37.377 39.000 -1.747 0.000 0.991 226 F HN 0.019 nan 8.300 nan 0.000 0.474 227 R N 0.052 120.327 120.500 -0.375 0.000 2.285 227 R HA -0.056 4.277 4.340 -0.012 0.000 0.213 227 R C 1.974 178.276 176.300 0.003 0.000 1.068 227 R CA 1.160 57.227 56.100 -0.056 0.000 1.004 227 R CB -0.598 29.703 30.300 0.002 0.000 0.873 227 R HN 0.332 nan 8.270 nan 0.000 0.467 228 S N 0.097 115.759 115.700 -0.063 0.000 2.558 228 S HA 0.093 4.556 4.470 -0.012 0.000 0.217 228 S C 0.925 175.511 174.600 -0.023 0.000 0.975 228 S CA -0.193 57.982 58.200 -0.040 0.000 0.912 228 S CB -0.045 63.112 63.200 -0.072 0.000 0.776 228 S HN 0.098 nan 8.310 nan 0.000 0.526 229 L N 1.799 123.017 121.223 -0.007 0.000 2.461 229 L HA 0.327 4.660 4.340 -0.012 0.000 0.272 229 L C -0.117 176.779 176.870 0.043 0.000 1.197 229 L CA -0.294 54.552 54.840 0.010 0.000 0.836 229 L CB 0.599 42.692 42.059 0.056 0.000 1.105 229 L HN 0.250 nan 8.230 nan 0.000 0.477 230 L N 1.636 122.869 121.223 0.016 0.000 2.317 230 L HA 0.279 4.612 4.340 -0.012 0.000 0.281 230 L C 0.977 177.851 176.870 0.007 0.000 1.024 230 L CA -0.316 54.532 54.840 0.014 0.000 0.810 230 L CB 1.795 43.852 42.059 -0.003 0.000 1.240 230 L HN 0.737 nan 8.230 nan 0.000 0.427 231 S N -0.047 115.657 115.700 0.007 0.000 2.528 231 S HA 0.007 4.470 4.470 -0.012 0.000 0.219 231 S C 0.609 175.191 174.600 -0.030 0.000 0.985 231 S CA -0.476 57.715 58.200 -0.016 0.000 0.914 231 S CB -0.376 62.817 63.200 -0.011 0.000 0.776 231 S HN 0.784 nan 8.310 nan 0.000 0.526 232 N N 2.130 120.818 118.700 -0.020 0.000 2.434 232 N HA 0.324 5.057 4.740 -0.012 0.000 0.266 232 N C 0.191 175.686 175.510 -0.027 0.000 1.223 232 N CA -0.345 52.691 53.050 -0.023 0.000 0.972 232 N CB 1.184 39.663 38.487 -0.014 0.000 1.207 232 N HN 0.186 nan 8.380 nan 0.000 0.525 233 V N -2.832 117.066 119.914 -0.026 0.000 2.904 233 V HA 0.295 4.408 4.120 -0.012 0.000 0.305 233 V C 0.610 176.691 176.094 -0.021 0.000 1.067 233 V CA -1.052 61.232 62.300 -0.026 0.000 1.044 233 V CB 0.380 32.188 31.823 -0.025 0.000 1.050 233 V HN 0.863 nan 8.190 nan 0.000 0.475 234 E N 1.441 121.628 120.200 -0.021 0.000 2.529 234 E HA 0.343 4.686 4.350 -0.012 0.000 0.259 234 E C 1.213 177.804 176.600 -0.015 0.000 0.966 234 E CA 1.085 57.474 56.400 -0.018 0.000 0.937 234 E CB -0.007 29.682 29.700 -0.018 0.000 0.923 234 E HN 1.503 nan 8.360 nan 0.000 0.468 235 G N 4.013 112.806 108.800 -0.013 0.000 2.279 235 G HA2 -0.220 3.733 3.960 -0.012 0.000 0.223 235 G HA3 -0.220 3.733 3.960 -0.012 0.000 0.223 235 G C -0.034 174.861 174.900 -0.009 0.000 1.015 235 G CA 0.125 45.218 45.100 -0.010 0.000 0.621 235 G HN 0.636 nan 8.290 nan 0.000 0.506 236 D N 0.512 120.906 120.400 -0.010 0.000 2.383 236 D HA 0.445 5.078 4.640 -0.012 0.000 0.248 236 D C 0.620 176.917 176.300 -0.006 0.000 1.170 236 D CA -0.459 53.536 54.000 -0.008 0.000 0.977 236 D CB 0.342 41.136 40.800 -0.010 0.000 1.120 236 D HN 0.273 nan 8.370 nan 0.000 0.481 237 N N -0.373 118.325 118.700 -0.004 0.000 2.412 237 N HA 0.175 4.908 4.740 -0.012 0.000 0.258 237 N C -0.901 174.609 175.510 -0.001 0.000 1.236 237 N CA -0.227 52.823 53.050 -0.001 0.000 0.882 237 N CB 0.418 38.907 38.487 0.002 0.000 1.066 237 N HN 0.371 nan 8.380 nan 0.000 0.465 238 A N 2.884 125.705 122.820 0.000 0.000 2.546 238 A HA 0.270 4.582 4.320 -0.012 0.000 0.243 238 A C -0.429 177.160 177.584 0.008 0.000 1.063 238 A CA -0.155 51.883 52.037 0.002 0.000 0.757 238 A CB 0.125 19.125 19.000 0.001 0.000 0.991 238 A HN 0.516 nan 8.150 nan 0.000 0.503 239 V N 6.129 126.049 119.914 0.010 0.000 2.385 239 V HA 0.247 4.360 4.120 -0.012 0.000 0.277 239 V C -2.491 173.619 176.094 0.028 0.000 1.012 239 V CA -1.339 60.971 62.300 0.018 0.000 0.832 239 V CB 1.360 33.190 31.823 0.011 0.000 1.028 239 V HN 0.762 nan 8.190 nan 0.000 0.436 240 P HA 0.172 nan 4.420 nan 0.000 0.267 240 P C 0.115 177.468 177.300 0.089 0.000 1.200 240 P CA 0.053 63.190 63.100 0.062 0.000 0.772 240 P CB 0.487 32.225 31.700 0.064 0.000 0.855 241 M N 3.253 122.941 119.600 0.147 0.000 3.237 241 M HA 0.027 4.500 4.480 -0.012 0.000 0.266 241 M C 1.302 177.805 176.300 0.338 0.000 1.456 241 M CA 0.372 55.801 55.300 0.215 0.000 1.593 241 M CB -0.271 32.551 32.600 0.370 0.000 1.129 241 M HN 0.407 nan 8.290 nan 0.000 0.547 242 Q N 0.786 120.691 119.800 0.176 0.000 2.096 242 Q HA -0.150 4.183 4.340 -0.012 0.000 0.204 242 Q C -0.106 176.115 176.000 0.369 0.000 0.982 242 Q CA 1.488 57.449 55.803 0.264 0.000 0.850 242 Q CB -0.029 28.854 28.738 0.243 0.000 0.901 242 Q HN 0.789 nan 8.270 nan 0.000 0.422 243 H N -3.194 115.937 119.070 0.101 0.000 3.003 243 H HA 0.384 4.936 4.556 -0.006 0.000 0.327 243 H C -1.062 173.938 175.328 -0.547 0.000 1.353 243 H CA -0.926 55.017 56.048 -0.175 0.000 1.142 243 H CB 0.450 30.216 29.762 0.007 0.000 1.864 243 H HN 0.023 nan 8.280 nan 0.000 0.529 244 N N -0.076 118.183 118.700 -0.735 0.000 2.423 244 N HA 0.066 4.799 4.740 -0.012 0.000 0.262 244 N C -1.647 173.448 175.510 -0.693 0.000 1.467 244 N CA -0.533 51.657 53.050 -1.433 0.000 0.847 244 N CB -0.960 36.827 38.487 -1.167 0.000 1.394 244 N HN 0.856 nan 8.380 nan 0.000 0.495 245 N N -0.433 118.143 118.700 -0.208 0.000 2.421 245 N HA 0.308 5.040 4.740 -0.012 0.000 0.285 245 N C -0.575 175.035 175.510 0.166 0.000 1.027 245 N CA -0.946 52.140 53.050 0.061 0.000 0.918 245 N CB 1.943 40.474 38.487 0.074 0.000 1.152 245 N HN 0.129 nan 8.380 nan 0.000 0.485 246 R N 2.050 122.664 120.500 0.190 0.000 2.410 246 R HA 0.368 4.701 4.340 -0.012 0.000 0.288 246 R C -2.415 173.887 176.300 0.004 0.000 1.051 246 R CA -1.591 54.587 56.100 0.129 0.000 1.021 246 R CB 0.636 31.053 30.300 0.195 0.000 1.032 246 R HN 0.453 nan 8.270 nan 0.000 0.481 247 P HA 0.017 nan 4.420 nan 0.000 0.272 247 P C -0.777 176.471 177.300 -0.086 0.000 1.230 247 P CA -0.114 62.946 63.100 -0.067 0.000 0.788 247 P CB 0.588 32.236 31.700 -0.087 0.000 0.949 248 T N -0.074 114.421 114.554 -0.098 0.000 2.926 248 T HA 0.208 4.551 4.350 -0.012 0.000 0.307 248 T C -0.015 174.622 174.700 -0.105 0.000 1.059 248 T CA -0.640 61.381 62.100 -0.131 0.000 1.122 248 T CB 0.211 68.999 68.868 -0.133 0.000 0.972 248 T HN 0.225 nan 8.240 nan 0.000 0.545 249 Q N 1.162 120.897 119.800 -0.108 0.000 2.297 249 Q HA 0.443 4.776 4.340 -0.012 0.000 0.268 249 Q C -2.643 173.315 176.000 -0.071 0.000 1.045 249 Q CA -2.504 53.258 55.803 -0.068 0.000 0.861 249 Q CB 0.745 29.463 28.738 -0.033 0.000 1.344 249 Q HN 0.497 nan 8.270 nan 0.000 0.452 250 P HA -0.026 nan 4.420 nan 0.000 0.264 250 P C 0.550 177.826 177.300 -0.040 0.000 1.193 250 P CA -0.076 62.998 63.100 -0.043 0.000 0.763 250 P CB 0.480 32.166 31.700 -0.023 0.000 0.810 251 L N 3.615 124.803 121.223 -0.058 0.000 2.201 251 L HA -0.085 4.248 4.340 -0.012 0.000 0.212 251 L C 0.695 177.560 176.870 -0.008 0.000 1.105 251 L CA 1.395 56.202 54.840 -0.056 0.000 0.775 251 L CB -0.810 41.199 42.059 -0.083 0.000 0.913 251 L HN 0.342 nan 8.230 nan 0.000 0.440 252 K N 0.387 120.784 120.400 -0.006 0.000 3.156 252 K HA -0.241 4.072 4.320 -0.012 0.000 0.266 252 K C 1.075 177.685 176.600 0.017 0.000 0.966 252 K CA 0.758 57.050 56.287 0.010 0.000 0.719 252 K CB -2.335 30.179 32.500 0.025 0.000 1.333 252 K HN 0.685 nan 8.250 nan 0.000 0.468 253 G N -0.557 108.248 108.800 0.007 0.000 2.234 253 G HA2 -0.379 3.574 3.960 -0.012 0.000 0.260 253 G HA3 -0.379 3.574 3.960 -0.012 0.000 0.260 253 G C 0.325 175.238 174.900 0.023 0.000 0.987 253 G CA 0.594 45.701 45.100 0.013 0.000 0.625 253 G HN 0.441 nan 8.290 nan 0.000 0.532 254 R N 0.717 121.237 120.500 0.034 0.000 2.734 254 R HA 0.452 4.785 4.340 -0.012 0.000 0.266 254 R C -0.120 176.203 176.300 0.038 0.000 1.044 254 R CA 0.885 57.021 56.100 0.061 0.000 1.128 254 R CB 0.319 30.684 30.300 0.108 0.000 1.010 254 R HN 0.183 nan 8.270 nan 0.000 0.461 255 T N 1.852 116.443 114.554 0.062 0.000 2.779 255 T HA 0.269 4.612 4.350 -0.012 0.000 0.280 255 T C -0.488 174.259 174.700 0.078 0.000 0.987 255 T CA -0.651 61.475 62.100 0.043 0.000 0.966 255 T CB 1.577 70.468 68.868 0.037 0.000 0.933 255 T HN 0.148 nan 8.240 nan 0.000 0.442 256 V N 5.030 124.967 119.914 0.039 0.000 2.406 256 V HA 0.380 4.493 4.120 -0.012 0.000 0.272 256 V C 0.551 176.704 176.094 0.099 0.000 1.043 256 V CA -0.658 61.692 62.300 0.084 0.000 0.915 256 V CB 0.650 32.444 31.823 -0.049 0.000 0.988 256 V HN 0.695 nan 8.190 nan 0.000 0.466 257 R N 2.967 123.555 120.500 0.145 0.000 2.486 257 R HA 0.784 5.117 4.340 -0.012 0.000 0.286 257 R C -0.218 176.133 176.300 0.084 0.000 0.999 257 R CA -0.385 55.758 56.100 0.072 0.000 0.993 257 R CB 1.719 32.032 30.300 0.021 0.000 1.084 257 R HN 0.792 nan 8.270 nan 0.000 0.487 258 A N 0.684 123.460 122.820 -0.073 0.000 2.330 258 A HA 0.288 4.601 4.320 -0.012 0.000 0.327 258 A C 0.646 177.947 177.584 -0.471 0.000 1.155 258 A CA -0.682 51.165 52.037 -0.316 0.000 0.803 258 A CB 1.317 20.000 19.000 -0.528 0.000 1.208 258 A HN 0.828 nan 8.150 nan 0.000 0.477 259 S N 0.814 116.146 115.700 -0.614 0.000 2.593 259 S HA 0.320 4.783 4.470 -0.012 0.000 0.217 259 S C 0.230 174.789 174.600 -0.070 0.000 0.966 259 S CA 0.236 58.116 58.200 -0.533 0.000 0.914 259 S CB -0.737 61.813 63.200 -1.084 0.000 0.776 259 S HN 1.004 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.884 119.950 -0.110 0.000 2.286 260 F HA 0.000 4.520 4.527 -0.012 0.000 0.279 260 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 260 F CB 0.000 38.897 39.000 -0.171 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574