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 1bnu_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.340 175.328 0.019 0.000 0.993 4 H CA 0.000 56.064 56.048 0.027 0.000 1.023 4 H CB 0.000 29.808 29.762 0.076 0.000 1.292 5 W N 2.194 123.626 121.300 0.219 0.000 2.049 5 W HA 0.520 5.203 4.660 0.039 0.000 0.356 5 W C -0.214 176.263 176.519 -0.070 0.000 1.323 5 W CA 0.373 57.750 57.345 0.054 0.000 1.336 5 W CB -0.415 28.899 29.460 -0.244 0.000 1.176 5 W HN 0.767 nan 8.180 nan 0.000 0.623 6 G N 0.409 109.276 108.800 0.110 0.000 2.474 6 G HA2 0.288 4.249 3.960 0.001 0.000 0.234 6 G HA3 0.288 4.249 3.960 0.001 0.000 0.234 6 G C -1.796 172.989 174.900 -0.192 0.000 1.204 6 G CA -0.635 44.294 45.100 -0.284 0.000 0.939 6 G HN 0.470 nan 8.290 nan 0.000 0.491 7 Y N 0.876 121.139 120.300 -0.063 0.000 2.675 7 Y HA 0.468 5.011 4.550 -0.012 0.000 0.248 7 Y C 1.557 177.390 175.900 -0.111 0.000 1.161 7 Y CA -0.068 58.018 58.100 -0.024 0.000 1.203 7 Y CB 1.108 39.552 38.460 -0.027 0.000 1.262 7 Y HN 0.696 nan 8.280 nan 0.000 0.544 8 G N 0.201 108.977 108.800 -0.040 0.000 2.563 8 G HA2 0.084 4.045 3.960 0.001 0.000 0.283 8 G HA3 0.084 4.045 3.960 0.001 0.000 0.283 8 G C 0.873 175.714 174.900 -0.099 0.000 1.309 8 G CA -0.404 44.665 45.100 -0.051 0.000 1.022 8 G HN 0.184 nan 8.290 nan 0.000 0.501 9 K N -1.292 119.002 120.400 -0.177 0.000 2.147 9 K HA -0.115 4.205 4.320 0.001 0.000 0.205 9 K C 1.994 178.372 176.600 -0.370 0.000 1.049 9 K CA 1.425 57.536 56.287 -0.293 0.000 0.936 9 K CB -0.123 32.106 32.500 -0.452 0.000 0.722 9 K HN 0.674 nan 8.250 nan 0.000 0.446 10 H N -0.902 118.093 119.070 -0.126 0.000 2.544 10 H HA 0.034 4.589 4.556 -0.002 0.000 0.269 10 H C 0.572 175.519 175.328 -0.635 0.000 0.970 10 H CA 0.956 56.823 56.048 -0.301 0.000 1.219 10 H CB 0.330 29.997 29.762 -0.159 0.000 1.421 10 H HN 0.352 nan 8.280 nan 0.000 0.555 11 N N -0.343 118.182 118.700 -0.293 0.000 2.301 11 N HA 0.096 4.837 4.740 0.001 0.000 0.247 11 N C 0.493 176.056 175.510 0.089 0.000 1.347 11 N CA 0.190 53.157 53.050 -0.139 0.000 0.844 11 N CB -0.077 38.407 38.487 -0.005 0.000 1.332 11 N HN 0.161 nan 8.380 nan 0.000 0.494 12 G N 1.316 110.111 108.800 -0.009 0.000 2.553 12 G HA2 0.308 4.269 3.960 0.001 0.000 0.278 12 G HA3 0.308 4.269 3.960 0.001 0.000 0.278 12 G C -1.520 173.033 174.900 -0.578 0.000 1.349 12 G CA -1.125 43.907 45.100 -0.114 0.000 1.037 12 G HN -0.072 nan 8.290 nan 0.000 0.508 13 P HA -0.127 nan 4.420 nan 0.000 0.217 13 P C 1.731 178.501 177.300 -0.883 0.000 1.148 13 P CA 1.588 63.614 63.100 -1.789 0.000 0.828 13 P CB 0.149 31.177 31.700 -1.121 0.000 0.783 14 E N -1.571 118.370 120.200 -0.432 0.000 2.418 14 E HA -0.180 4.171 4.350 0.001 0.000 0.197 14 E C 1.116 177.630 176.600 -0.144 0.000 1.026 14 E CA 1.122 57.389 56.400 -0.221 0.000 0.862 14 E CB -0.920 28.651 29.700 -0.215 0.000 0.799 14 E HN 0.498 nan 8.360 nan 0.000 0.518 15 H N -1.534 117.465 119.070 -0.118 0.000 2.705 15 H HA 0.071 4.629 4.556 0.004 0.000 0.269 15 H C 0.796 176.164 175.328 0.067 0.000 0.998 15 H CA -0.168 55.860 56.048 -0.033 0.000 1.193 15 H CB 0.158 29.936 29.762 0.027 0.000 1.485 15 H HN 0.206 nan 8.280 nan 0.000 0.521 16 W N 1.705 123.078 121.300 0.122 0.000 2.425 16 W HA -0.101 4.560 4.660 0.002 0.000 0.277 16 W C 2.316 178.917 176.519 0.138 0.000 1.231 16 W CA 1.158 58.592 57.345 0.147 0.000 1.248 16 W CB -1.005 28.498 29.460 0.072 0.000 1.117 16 W HN 0.554 nan 8.180 nan 0.000 0.568 17 H N -0.599 118.647 119.070 0.293 0.000 2.457 17 H HA -0.053 4.504 4.556 0.002 0.000 0.297 17 H C 1.775 177.174 175.328 0.117 0.000 1.092 17 H CA 1.875 58.029 56.048 0.177 0.000 1.309 17 H CB -0.667 29.148 29.762 0.088 0.000 1.382 17 H HN 0.012 nan 8.280 nan 0.000 0.535 18 K N -0.039 120.127 120.400 -0.391 0.000 2.097 18 K HA -0.098 4.223 4.320 0.001 0.000 0.205 18 K C 1.135 177.648 176.600 -0.145 0.000 1.050 18 K CA 1.415 57.548 56.287 -0.256 0.000 0.938 18 K CB 0.166 32.494 32.500 -0.286 0.000 0.718 18 K HN 0.431 nan 8.250 nan 0.000 0.442 19 D N -0.865 119.437 120.400 -0.163 0.000 2.355 19 D HA 0.050 4.690 4.640 0.001 0.000 0.206 19 D C -0.408 175.415 176.300 -0.795 0.000 1.010 19 D CA 0.597 54.324 54.000 -0.455 0.000 0.875 19 D CB 0.526 41.024 40.800 -0.503 0.000 0.966 19 D HN 0.015 nan 8.370 nan 0.000 0.512 20 F N 0.944 120.920 119.950 0.043 0.000 2.691 20 F HA 0.274 4.800 4.527 -0.001 0.000 0.371 20 F C -1.705 174.132 175.800 0.062 0.000 1.159 20 F CA -1.896 56.113 58.000 0.015 0.000 1.174 20 F CB 1.860 40.820 39.000 -0.066 0.000 1.419 20 F HN -0.249 nan 8.300 nan 0.000 0.514 21 P HA -0.222 nan 4.420 nan 0.000 0.218 21 P C 1.983 179.364 177.300 0.134 0.000 1.146 21 P CA 1.171 64.351 63.100 0.133 0.000 0.813 21 P CB 0.602 32.348 31.700 0.076 0.000 0.778 22 I N 0.379 121.029 120.570 0.133 0.000 2.657 22 I HA -0.207 3.964 4.170 0.001 0.000 0.261 22 I C 2.127 178.315 176.117 0.118 0.000 1.212 22 I CA 0.867 62.231 61.300 0.107 0.000 1.453 22 I CB -0.847 37.209 38.000 0.093 0.000 1.092 22 I HN -0.136 nan 8.210 nan 0.000 0.452 23 A N -0.293 122.627 122.820 0.167 0.000 2.032 23 A HA -0.246 4.074 4.320 0.001 0.000 0.221 23 A C 2.151 179.804 177.584 0.116 0.000 1.165 23 A CA 1.710 53.852 52.037 0.175 0.000 0.645 23 A CB -0.547 18.613 19.000 0.267 0.000 0.807 23 A HN 0.512 nan 8.150 nan 0.000 0.453 24 K N -0.348 120.107 120.400 0.092 0.000 2.493 24 K HA 0.234 4.555 4.320 0.001 0.000 0.207 24 K C 1.005 177.629 176.600 0.039 0.000 1.033 24 K CA 0.094 56.407 56.287 0.042 0.000 1.161 24 K CB 0.424 32.931 32.500 0.012 0.000 0.873 24 K HN 0.433 nan 8.250 nan 0.000 0.491 25 G N 0.604 109.437 108.800 0.055 0.000 2.516 25 G HA2 -0.020 3.941 3.960 0.001 0.000 0.276 25 G HA3 -0.020 3.941 3.960 0.001 0.000 0.276 25 G C 0.501 175.429 174.900 0.047 0.000 1.390 25 G CA -0.290 44.840 45.100 0.050 0.000 1.050 25 G HN 0.083 nan 8.290 nan 0.000 0.519 26 E N -0.573 119.657 120.200 0.050 0.000 2.400 26 E HA 0.012 4.362 4.350 0.001 0.000 0.195 26 E C 1.143 177.786 176.600 0.071 0.000 1.012 26 E CA 0.313 56.744 56.400 0.051 0.000 0.875 26 E CB 0.343 30.070 29.700 0.044 0.000 0.859 26 E HN 0.622 nan 8.360 nan 0.000 0.498 27 R N 0.700 121.255 120.500 0.092 0.000 2.674 27 R HA 0.307 4.647 4.340 0.001 0.000 0.270 27 R C -0.053 176.346 176.300 0.164 0.000 1.492 27 R CA -0.416 55.767 56.100 0.138 0.000 1.624 27 R CB 0.452 30.840 30.300 0.146 0.000 1.307 27 R HN -0.233 nan 8.270 nan 0.000 0.683 28 Q N 0.868 120.747 119.800 0.132 0.000 2.312 28 Q HA 0.409 4.749 4.340 0.001 0.000 0.236 28 Q C -0.376 175.712 176.000 0.147 0.000 0.965 28 Q CA -0.126 55.755 55.803 0.130 0.000 0.894 28 Q CB 2.083 30.875 28.738 0.089 0.000 1.225 28 Q HN 0.384 nan 8.270 nan 0.000 0.478 29 S N 1.730 117.512 115.700 0.138 0.000 2.599 29 S HA 0.658 5.128 4.470 0.001 0.000 0.294 29 S C -2.375 172.196 174.600 -0.048 0.000 1.094 29 S CA -1.114 57.112 58.200 0.044 0.000 0.931 29 S CB 2.150 65.392 63.200 0.071 0.000 1.093 29 S HN 0.453 nan 8.310 nan 0.000 0.488 30 P HA 0.513 nan 4.420 nan 0.000 0.282 30 P C -0.977 176.102 177.300 -0.368 0.000 1.287 30 P CA -0.446 62.282 63.100 -0.621 0.000 0.792 30 P CB 0.667 31.832 31.700 -0.891 0.000 1.163 31 V N -4.139 115.545 119.914 -0.384 0.000 3.141 31 V HA 0.559 4.680 4.120 0.001 0.000 0.312 31 V C -0.679 175.313 176.094 -0.170 0.000 1.157 31 V CA -1.092 61.053 62.300 -0.258 0.000 1.041 31 V CB 1.406 32.980 31.823 -0.415 0.000 1.071 31 V HN 0.421 nan 8.190 nan 0.000 0.441 32 D N 0.703 121.012 120.400 -0.152 0.000 2.304 32 D HA 0.424 5.065 4.640 0.001 0.000 0.250 32 D C -0.378 175.812 176.300 -0.184 0.000 1.107 32 D CA -0.107 53.819 54.000 -0.123 0.000 0.885 32 D CB 0.909 41.645 40.800 -0.106 0.000 1.192 32 D HN 0.644 nan 8.370 nan 0.000 0.436 33 I N 3.103 123.542 120.570 -0.218 0.000 2.312 33 I HA 0.148 4.318 4.170 0.001 0.000 0.291 33 I C -0.194 175.717 176.117 -0.344 0.000 1.031 33 I CA -0.532 60.537 61.300 -0.386 0.000 1.293 33 I CB 1.121 38.723 38.000 -0.663 0.000 1.403 33 I HN 0.389 nan 8.210 nan 0.000 0.484 34 D N 4.325 124.570 120.400 -0.258 0.000 2.359 34 D HA 0.110 4.751 4.640 0.001 0.000 0.230 34 D C 1.334 177.527 176.300 -0.179 0.000 1.118 34 D CA -0.391 53.509 54.000 -0.167 0.000 0.844 34 D CB 1.268 42.022 40.800 -0.076 0.000 1.059 34 D HN 0.629 nan 8.370 nan 0.000 0.493 35 T N 1.031 115.459 114.554 -0.210 0.000 2.962 35 T HA -0.176 4.175 4.350 0.001 0.000 0.270 35 T C 1.371 175.964 174.700 -0.179 0.000 1.088 35 T CA 0.993 62.992 62.100 -0.168 0.000 1.127 35 T CB -0.229 68.551 68.868 -0.146 0.000 0.883 35 T HN 0.472 nan 8.240 nan 0.000 0.493 36 H N 0.553 119.634 119.070 0.018 0.000 2.525 36 H HA 0.199 4.755 4.556 0.001 0.000 0.275 36 H C 1.612 176.944 175.328 0.007 0.000 0.984 36 H CA 1.231 57.291 56.048 0.019 0.000 1.264 36 H CB 0.170 29.938 29.762 0.009 0.000 1.432 36 H HN 0.425 nan 8.280 nan 0.000 0.549 37 T N 0.090 114.690 114.554 0.077 0.000 3.054 37 T HA 0.304 4.654 4.350 0.001 0.000 0.255 37 T C 0.911 175.621 174.700 0.017 0.000 1.035 37 T CA 0.018 62.142 62.100 0.040 0.000 0.941 37 T CB 0.224 69.102 68.868 0.017 0.000 1.026 37 T HN 0.267 nan 8.240 nan 0.000 0.533 38 A N 1.890 124.715 122.820 0.008 0.000 2.401 38 A HA 0.459 4.780 4.320 0.001 0.000 0.259 38 A C 0.247 177.858 177.584 0.044 0.000 1.103 38 A CA -0.271 51.781 52.037 0.024 0.000 0.789 38 A CB 0.269 19.301 19.000 0.055 0.000 1.035 38 A HN 0.256 nan 8.150 nan 0.000 0.491 39 K N 2.218 122.644 120.400 0.042 0.000 2.248 39 K HA 0.216 4.536 4.320 0.001 0.000 0.281 39 K C -1.021 175.591 176.600 0.020 0.000 1.054 39 K CA -0.460 55.847 56.287 0.033 0.000 0.903 39 K CB 0.415 32.925 32.500 0.015 0.000 1.077 39 K HN 0.682 nan 8.250 nan 0.000 0.474 40 Y N 3.963 124.205 120.300 -0.096 0.000 2.650 40 Y HA -0.022 4.529 4.550 0.001 0.000 0.331 40 Y C -0.510 175.336 175.900 -0.091 0.000 1.165 40 Y CA 0.004 58.015 58.100 -0.147 0.000 1.473 40 Y CB 0.359 38.736 38.460 -0.139 0.000 1.224 40 Y HN 0.512 nan 8.280 nan 0.000 0.533 41 D N 9.359 129.371 120.400 -0.647 0.000 2.464 41 D HA 0.249 4.890 4.640 0.001 0.000 0.243 41 D C -2.227 173.614 176.300 -0.765 0.000 1.104 41 D CA -2.386 51.273 54.000 -0.569 0.000 0.883 41 D CB 1.431 42.084 40.800 -0.245 0.000 1.050 41 D HN 0.404 nan 8.370 nan 0.000 0.524 42 P HA 0.014 nan 4.420 nan 0.000 0.251 42 P C 0.293 177.474 177.300 -0.199 0.000 1.251 42 P CA 0.182 62.989 63.100 -0.489 0.000 0.763 42 P CB 0.337 31.862 31.700 -0.292 0.000 1.067 43 S N -0.993 114.601 115.700 -0.177 0.000 2.523 43 S HA 0.129 4.600 4.470 0.001 0.000 0.217 43 S C 0.623 175.195 174.600 -0.047 0.000 0.996 43 S CA -0.270 57.880 58.200 -0.084 0.000 0.921 43 S CB -0.091 63.067 63.200 -0.070 0.000 0.829 43 S HN 0.067 nan 8.310 nan 0.000 0.495 44 L N 3.235 124.421 121.223 -0.061 0.000 2.418 44 L HA 0.257 4.597 4.340 0.001 0.000 0.274 44 L C 0.304 177.204 176.870 0.050 0.000 1.135 44 L CA 0.314 55.165 54.840 0.020 0.000 0.870 44 L CB -0.069 41.991 42.059 0.002 0.000 1.154 44 L HN -0.012 nan 8.230 nan 0.000 0.462 45 K N 4.952 125.394 120.400 0.070 0.000 2.180 45 K HA 0.299 4.620 4.320 0.001 0.000 0.251 45 K C -2.175 174.495 176.600 0.116 0.000 1.014 45 K CA -1.213 55.111 56.287 0.061 0.000 0.913 45 K CB -0.057 32.460 32.500 0.028 0.000 1.008 45 K HN 0.358 nan 8.250 nan 0.000 0.490 46 P HA 0.013 nan 4.420 nan 0.000 0.269 46 P C -0.569 176.754 177.300 0.038 0.000 1.209 46 P CA -0.096 63.065 63.100 0.102 0.000 0.776 46 P CB 0.453 32.181 31.700 0.047 0.000 0.876 47 L N 1.259 122.486 121.223 0.007 0.000 2.461 47 L HA 0.176 4.516 4.340 0.001 0.000 0.272 47 L C 0.861 177.652 176.870 -0.132 0.000 1.197 47 L CA 0.503 55.253 54.840 -0.149 0.000 0.836 47 L CB 0.409 42.324 42.059 -0.241 0.000 1.105 47 L HN 0.370 nan 8.230 nan 0.000 0.477 48 S N 1.967 117.567 115.700 -0.167 0.000 2.669 48 S HA 0.423 4.894 4.470 0.001 0.000 0.315 48 S C -0.674 173.796 174.600 -0.217 0.000 1.106 48 S CA -0.624 57.485 58.200 -0.151 0.000 1.107 48 S CB 0.801 63.935 63.200 -0.109 0.000 0.990 48 S HN 0.271 nan 8.310 nan 0.000 0.471 49 V N 5.143 124.896 119.914 -0.270 0.000 2.304 49 V HA 0.371 4.491 4.120 0.001 0.000 0.269 49 V C 0.060 175.943 176.094 -0.351 0.000 1.036 49 V CA -0.478 61.552 62.300 -0.449 0.000 0.840 49 V CB 1.005 32.492 31.823 -0.561 0.000 1.036 49 V HN 0.844 nan 8.190 nan 0.000 0.466 50 S N 5.272 120.839 115.700 -0.222 0.000 2.695 50 S HA 0.401 4.872 4.470 0.001 0.000 0.275 50 S C -0.058 174.616 174.600 0.124 0.000 1.203 50 S CA -0.367 57.801 58.200 -0.054 0.000 1.061 50 S CB -0.042 63.150 63.200 -0.015 0.000 1.152 50 S HN 0.639 nan 8.310 nan 0.000 0.495 51 Y N 0.937 121.227 120.300 -0.017 0.000 2.607 51 Y HA 0.170 4.722 4.550 0.003 0.000 0.266 51 Y C 1.504 177.408 175.900 0.007 0.000 1.178 51 Y CA -1.561 56.533 58.100 -0.010 0.000 1.226 51 Y CB -0.500 37.947 38.460 -0.021 0.000 1.144 51 Y HN 0.478 nan 8.280 nan 0.000 0.528 52 D N 0.572 121.061 120.400 0.149 0.000 2.078 52 D HA -0.186 4.454 4.640 0.001 0.000 0.193 52 D C 1.006 177.354 176.300 0.080 0.000 0.990 52 D CA 1.562 55.614 54.000 0.085 0.000 0.827 52 D CB 0.338 41.169 40.800 0.052 0.000 0.975 52 D HN 0.135 nan 8.370 nan 0.000 0.451 53 Q N 0.079 119.928 119.800 0.082 0.000 2.239 53 Q HA 0.410 4.751 4.340 0.001 0.000 0.219 53 Q C -0.555 175.503 176.000 0.097 0.000 0.901 53 Q CA -0.159 55.688 55.803 0.074 0.000 0.949 53 Q CB 0.661 29.435 28.738 0.061 0.000 1.038 53 Q HN 0.268 nan 8.270 nan 0.000 0.458 54 A N 0.383 123.275 122.820 0.119 0.000 2.511 54 A HA 0.284 4.605 4.320 0.001 0.000 0.242 54 A C 0.039 177.761 177.584 0.230 0.000 1.069 54 A CA 0.126 52.271 52.037 0.180 0.000 0.763 54 A CB 0.375 19.476 19.000 0.168 0.000 1.001 54 A HN 0.183 nan 8.150 nan 0.000 0.498 55 T N 2.760 117.482 114.554 0.281 0.000 2.963 55 T HA 0.427 4.778 4.350 0.001 0.000 0.343 55 T C 0.323 175.053 174.700 0.049 0.000 1.146 55 T CA -0.091 62.098 62.100 0.148 0.000 1.016 55 T CB 0.310 69.240 68.868 0.102 0.000 1.046 55 T HN 0.900 nan 8.240 nan 0.000 0.496 56 S N 3.378 118.957 115.700 -0.201 0.000 2.592 56 S HA 0.509 4.979 4.470 0.001 0.000 0.271 56 S C 0.925 175.358 174.600 -0.279 0.000 1.326 56 S CA -0.852 56.957 58.200 -0.650 0.000 1.024 56 S CB 0.907 63.703 63.200 -0.673 0.000 0.921 56 S HN 0.570 nan 8.310 nan 0.000 0.527 57 L N 0.553 121.624 121.223 -0.253 0.000 2.519 57 L HA 0.388 4.728 4.340 0.001 0.000 0.194 57 L C 0.805 177.640 176.870 -0.058 0.000 1.072 57 L CA -0.075 54.697 54.840 -0.113 0.000 0.845 57 L CB -0.065 41.945 42.059 -0.081 0.000 1.138 57 L HN 0.855 nan 8.230 nan 0.000 0.487 58 R N -0.553 119.905 120.500 -0.070 0.000 2.728 58 R HA 0.602 4.942 4.340 0.001 0.000 0.274 58 R C -1.459 174.769 176.300 -0.121 0.000 1.030 58 R CA -0.672 55.410 56.100 -0.029 0.000 0.876 58 R CB 1.726 31.997 30.300 -0.048 0.000 1.259 58 R HN -0.028 nan 8.270 nan 0.000 0.468 59 I N 1.176 121.642 120.570 -0.173 0.000 2.608 59 I HA 0.654 4.825 4.170 0.001 0.000 0.295 59 I C -1.782 174.227 176.117 -0.181 0.000 1.049 59 I CA -1.474 59.649 61.300 -0.294 0.000 1.063 59 I CB 2.048 39.676 38.000 -0.620 0.000 1.248 59 I HN 0.708 nan 8.210 nan 0.000 0.424 60 L N 7.575 128.721 121.223 -0.129 0.000 2.431 60 L HA 0.546 4.887 4.340 0.001 0.000 0.266 60 L C -1.526 175.317 176.870 -0.045 0.000 0.978 60 L CA -0.307 54.480 54.840 -0.087 0.000 0.822 60 L CB 1.828 43.835 42.059 -0.086 0.000 1.310 60 L HN 0.632 nan 8.230 nan 0.000 0.409 61 N N 2.563 121.241 118.700 -0.037 0.000 2.439 61 N HA 0.192 4.932 4.740 0.001 0.000 0.249 61 N C -0.243 175.235 175.510 -0.053 0.000 1.003 61 N CA -0.223 52.825 53.050 -0.004 0.000 0.942 61 N CB 0.848 39.338 38.487 0.005 0.000 1.115 61 N HN 0.803 nan 8.380 nan 0.000 0.505 62 N N 2.982 121.609 118.700 -0.122 0.000 2.268 62 N HA 0.178 4.918 4.740 0.001 0.000 0.204 62 N C 1.064 176.483 175.510 -0.152 0.000 1.124 62 N CA 0.292 53.236 53.050 -0.177 0.000 0.838 62 N CB 0.236 38.537 38.487 -0.311 0.000 0.994 62 N HN 0.665 nan 8.380 nan 0.000 0.489 63 G N 0.533 109.303 108.800 -0.049 0.000 2.234 63 G HA2 -0.345 3.615 3.960 0.001 0.000 0.235 63 G HA3 -0.345 3.615 3.960 0.001 0.000 0.235 63 G C 0.767 175.807 174.900 0.233 0.000 0.997 63 G CA 0.515 45.657 45.100 0.070 0.000 0.623 63 G HN 0.723 nan 8.290 nan 0.000 0.514 64 H N -0.962 118.204 119.070 0.159 0.000 3.205 64 H HA 0.727 5.296 4.556 0.022 0.000 0.252 64 H C 0.799 176.249 175.328 0.204 0.000 1.015 64 H CA 1.059 57.276 56.048 0.282 0.000 1.192 64 H CB 0.556 30.438 29.762 0.200 0.000 1.474 64 H HN 1.400 nan 8.280 nan 0.000 0.484 65 A N 1.157 123.966 122.820 -0.017 0.000 2.493 65 A HA 0.482 4.803 4.320 0.001 0.000 0.300 65 A C -1.906 175.670 177.584 -0.013 0.000 1.152 65 A CA -0.717 51.314 52.037 -0.010 0.000 0.643 65 A CB 0.664 19.636 19.000 -0.047 0.000 1.316 65 A HN 0.251 nan 8.150 nan 0.000 0.469 66 F N 0.110 120.102 119.950 0.071 0.000 2.469 66 F HA 0.768 5.283 4.527 -0.020 0.000 0.332 66 F C -0.394 175.375 175.800 -0.052 0.000 1.103 66 F CA -0.976 56.987 58.000 -0.062 0.000 0.979 66 F CB 1.049 39.969 39.000 -0.134 0.000 1.137 66 F HN 0.511 nan 8.300 nan 0.000 0.463 67 N N 1.653 120.345 118.700 -0.013 0.000 2.314 67 N HA 0.615 5.356 4.740 0.001 0.000 0.304 67 N C -1.717 173.679 175.510 -0.190 0.000 1.073 67 N CA -1.100 51.893 53.050 -0.095 0.000 0.822 67 N CB 2.725 41.154 38.487 -0.097 0.000 1.280 67 N HN 0.435 nan 8.380 nan 0.000 0.489 68 V N 1.918 121.584 119.914 -0.412 0.000 2.347 68 V HA 0.207 4.327 4.120 0.001 0.000 0.280 68 V C -0.101 175.822 176.094 -0.286 0.000 1.021 68 V CA -0.504 61.475 62.300 -0.535 0.000 0.847 68 V CB 0.932 32.096 31.823 -1.097 0.000 0.990 68 V HN 0.659 nan 8.190 nan 0.000 0.444 69 E N 3.957 124.027 120.200 -0.216 0.000 2.242 69 E HA 0.607 4.957 4.350 0.001 0.000 0.275 69 E C -1.393 175.113 176.600 -0.156 0.000 1.002 69 E CA -0.377 55.981 56.400 -0.068 0.000 0.841 69 E CB 1.707 31.361 29.700 -0.077 0.000 1.109 69 E HN 0.484 nan 8.360 nan 0.000 0.394 70 F N 0.596 120.530 119.950 -0.028 0.000 2.546 70 F HA 0.160 4.687 4.527 0.000 0.000 0.320 70 F C 0.103 175.916 175.800 0.021 0.000 1.076 70 F CA -1.160 56.845 58.000 0.009 0.000 0.928 70 F CB 1.466 40.470 39.000 0.005 0.000 1.189 70 F HN 0.325 nan 8.300 nan 0.000 0.465 71 D N 1.625 122.140 120.400 0.192 0.000 2.346 71 D HA 0.072 4.712 4.640 0.001 0.000 0.260 71 D C 0.051 176.458 176.300 0.177 0.000 1.252 71 D CA -0.053 54.030 54.000 0.139 0.000 0.895 71 D CB 0.401 41.257 40.800 0.094 0.000 1.097 71 D HN 0.499 nan 8.370 nan 0.000 0.489 72 D N 1.470 121.984 120.400 0.191 0.000 2.525 72 D HA -0.047 4.593 4.640 0.001 0.000 0.229 72 D C 0.681 177.126 176.300 0.242 0.000 1.202 72 D CA -0.187 53.955 54.000 0.237 0.000 0.828 72 D CB -0.307 40.721 40.800 0.380 0.000 1.008 72 D HN 0.241 nan 8.370 nan 0.000 0.493 73 S N -0.945 114.855 115.700 0.167 0.000 2.561 73 S HA -0.009 4.462 4.470 0.001 0.000 0.225 73 S C 0.755 175.428 174.600 0.121 0.000 0.977 73 S CA 0.130 58.418 58.200 0.147 0.000 0.926 73 S CB -0.078 63.183 63.200 0.101 0.000 0.769 73 S HN 0.234 nan 8.310 nan 0.000 0.533 74 Q N 0.283 120.143 119.800 0.100 0.000 2.511 74 Q HA 0.334 4.675 4.340 0.001 0.000 0.289 74 Q C -1.869 174.157 176.000 0.043 0.000 1.021 74 Q CA -0.723 55.118 55.803 0.063 0.000 0.785 74 Q CB 0.649 29.417 28.738 0.051 0.000 1.472 74 Q HN 0.045 nan 8.270 nan 0.000 0.411 75 D N 1.516 121.924 120.400 0.013 0.000 2.597 75 D HA 0.084 4.724 4.640 0.001 0.000 0.228 75 D C 0.419 176.732 176.300 0.021 0.000 1.120 75 D CA 0.452 54.447 54.000 -0.008 0.000 1.083 75 D CB 0.361 41.145 40.800 -0.026 0.000 1.116 75 D HN 0.304 nan 8.370 nan 0.000 0.487 76 K N 0.416 120.842 120.400 0.042 0.000 2.102 76 K HA 0.209 4.530 4.320 0.001 0.000 0.206 76 K C 0.757 177.405 176.600 0.080 0.000 1.031 76 K CA 0.414 56.738 56.287 0.062 0.000 0.962 76 K CB 0.440 32.988 32.500 0.080 0.000 0.811 76 K HN 0.160 nan 8.250 nan 0.000 0.453 77 A N 1.659 124.527 122.820 0.080 0.000 2.256 77 A HA 0.515 4.835 4.320 0.001 0.000 0.317 77 A C -0.500 177.198 177.584 0.190 0.000 1.318 77 A CA -0.645 51.484 52.037 0.154 0.000 0.894 77 A CB 0.316 19.269 19.000 -0.079 0.000 1.165 77 A HN 0.082 nan 8.150 nan 0.000 0.525 78 V N 0.957 120.997 119.914 0.210 0.000 3.074 78 V HA 0.802 4.923 4.120 0.001 0.000 0.314 78 V C -0.561 175.585 176.094 0.087 0.000 1.117 78 V CA -1.034 61.351 62.300 0.141 0.000 1.014 78 V CB 1.825 33.664 31.823 0.028 0.000 1.057 78 V HN 0.788 nan 8.190 nan 0.000 0.438 79 L N 1.926 123.155 121.223 0.009 0.000 2.365 79 L HA 0.754 5.095 4.340 0.001 0.000 0.273 79 L C -0.466 176.320 176.870 -0.140 0.000 1.000 79 L CA -0.486 54.233 54.840 -0.203 0.000 0.819 79 L CB 1.953 43.689 42.059 -0.538 0.000 1.284 79 L HN 0.959 nan 8.230 nan 0.000 0.418 80 K N 2.095 122.399 120.400 -0.161 0.000 2.507 80 K HA 0.738 5.058 4.320 0.001 0.000 0.284 80 K C -0.270 176.245 176.600 -0.141 0.000 1.038 80 K CA -0.379 55.847 56.287 -0.102 0.000 0.903 80 K CB 1.774 34.238 32.500 -0.061 0.000 1.531 80 K HN 0.768 nan 8.250 nan 0.000 0.430 81 G N -0.063 108.680 108.800 -0.096 0.000 2.562 81 G HA2 0.056 4.017 3.960 0.001 0.000 0.250 81 G HA3 0.056 4.017 3.960 0.001 0.000 0.250 81 G C 0.519 175.349 174.900 -0.116 0.000 1.269 81 G CA 0.199 45.249 45.100 -0.083 0.000 0.919 81 G HN 1.414 nan 8.290 nan 0.000 0.574 82 G N -0.680 108.075 108.800 -0.075 0.000 2.611 82 G HA2 -0.074 3.887 3.960 0.001 0.000 0.301 82 G HA3 -0.074 3.887 3.960 0.001 0.000 0.301 82 G C -0.314 174.591 174.900 0.008 0.000 1.233 82 G CA 1.808 46.871 45.100 -0.061 0.000 0.993 82 G HN 1.581 nan 8.290 nan 0.000 0.553 83 P HA 0.223 nan 4.420 nan 0.000 0.249 83 P C 0.736 178.008 177.300 -0.046 0.000 1.229 83 P CA 0.416 63.517 63.100 0.002 0.000 0.788 83 P CB -0.008 31.712 31.700 0.034 0.000 1.072 84 L N 0.226 121.389 121.223 -0.101 0.000 2.399 84 L HA 0.440 4.780 4.340 0.001 0.000 0.265 84 L C 0.357 177.237 176.870 0.016 0.000 1.089 84 L CA -0.455 54.341 54.840 -0.075 0.000 0.802 84 L CB 0.642 42.577 42.059 -0.208 0.000 1.180 84 L HN -0.213 nan 8.230 nan 0.000 0.454 85 D N 1.485 121.942 120.400 0.095 0.000 2.593 85 D HA 0.545 5.185 4.640 0.001 0.000 0.251 85 D C 0.099 176.458 176.300 0.098 0.000 1.140 85 D CA 0.153 54.192 54.000 0.066 0.000 0.855 85 D CB 2.243 43.069 40.800 0.042 0.000 1.267 85 D HN 0.784 nan 8.370 nan 0.000 0.532 86 G N 1.653 110.477 108.800 0.041 0.000 2.592 86 G HA2 -0.136 3.825 3.960 0.001 0.000 0.684 86 G HA3 -0.136 3.825 3.960 0.001 0.000 0.684 86 G C -0.666 174.252 174.900 0.030 0.000 1.291 86 G CA -0.961 44.124 45.100 -0.025 0.000 0.891 86 G HN 0.386 nan 8.290 nan 0.000 0.544 87 T N 0.946 115.443 114.554 -0.095 0.000 2.771 87 T HA 0.609 4.960 4.350 0.001 0.000 0.281 87 T C -0.992 173.606 174.700 -0.170 0.000 0.982 87 T CA 0.038 62.097 62.100 -0.067 0.000 0.978 87 T CB 1.049 69.847 68.868 -0.117 0.000 0.930 87 T HN 0.476 nan 8.240 nan 0.000 0.447 88 Y N 1.923 122.114 120.300 -0.183 0.000 2.335 88 Y HA 0.445 4.994 4.550 -0.000 0.000 0.338 88 Y C 0.908 176.711 175.900 -0.162 0.000 0.977 88 Y CA -1.065 56.918 58.100 -0.194 0.000 1.114 88 Y CB 1.103 39.488 38.460 -0.126 0.000 1.182 88 Y HN 0.364 nan 8.280 nan 0.000 0.463 89 R N 2.533 122.847 120.500 -0.311 0.000 2.390 89 R HA 0.314 4.654 4.340 0.001 0.000 0.291 89 R C -0.836 175.407 176.300 -0.096 0.000 1.070 89 R CA -1.009 54.931 56.100 -0.266 0.000 1.014 89 R CB 0.887 30.863 30.300 -0.541 0.000 1.007 89 R HN 0.545 nan 8.270 nan 0.000 0.466 90 L N 4.400 125.585 121.223 -0.063 0.000 2.410 90 L HA 0.090 4.431 4.340 0.001 0.000 0.273 90 L C 0.544 177.350 176.870 -0.107 0.000 1.144 90 L CA 0.840 55.493 54.840 -0.312 0.000 0.863 90 L CB 0.564 42.305 42.059 -0.531 0.000 1.140 90 L HN 0.779 nan 8.230 nan 0.000 0.463 91 I N 2.512 123.071 120.570 -0.019 0.000 3.883 91 I HA 0.184 4.354 4.170 0.001 0.000 0.305 91 I C -0.330 175.856 176.117 0.116 0.000 1.247 91 I CA 0.041 61.413 61.300 0.119 0.000 1.350 91 I CB 0.284 38.387 38.000 0.172 0.000 1.194 91 I HN 0.901 nan 8.210 nan 0.000 0.441 92 Q N 0.487 120.330 119.800 0.070 0.000 2.702 92 Q HA 0.393 4.733 4.340 0.001 0.000 0.289 92 Q C -1.314 174.786 176.000 0.168 0.000 0.923 92 Q CA -0.814 55.083 55.803 0.156 0.000 0.787 92 Q CB 1.397 30.171 28.738 0.059 0.000 1.476 92 Q HN 0.138 nan 8.270 nan 0.000 0.402 93 F N -1.240 118.792 119.950 0.136 0.000 2.613 93 F HA 0.929 5.460 4.527 0.008 0.000 0.314 93 F C -1.003 174.785 175.800 -0.020 0.000 1.075 93 F CA -0.599 57.390 58.000 -0.018 0.000 0.945 93 F CB 1.890 40.834 39.000 -0.094 0.000 1.310 93 F HN 0.895 nan 8.300 nan 0.000 0.467 94 H N -0.583 118.520 119.070 0.056 0.000 2.918 94 H HA 0.651 5.211 4.556 0.006 0.000 0.303 94 H C -2.295 172.810 175.328 -0.371 0.000 1.380 94 H CA -1.289 54.655 56.048 -0.173 0.000 1.134 94 H CB 1.729 31.402 29.762 -0.148 0.000 1.842 94 H HN 0.669 nan 8.280 nan 0.000 0.533 95 F N -0.249 119.559 119.950 -0.236 0.000 2.603 95 F HA 0.466 4.989 4.527 -0.006 0.000 0.317 95 F C -0.016 175.708 175.800 -0.126 0.000 1.066 95 F CA -0.652 57.286 58.000 -0.103 0.000 0.941 95 F CB 2.014 41.034 39.000 0.032 0.000 1.291 95 F HN 0.409 nan 8.300 nan 0.000 0.472 96 H N 0.629 119.954 119.070 0.424 0.000 2.609 96 H HA 0.346 4.904 4.556 0.004 0.000 0.344 96 H C -1.421 174.177 175.328 0.451 0.000 1.040 96 H CA -0.867 55.336 56.048 0.257 0.000 1.216 96 H CB 1.844 31.747 29.762 0.234 0.000 1.529 96 H HN 0.817 nan 8.280 nan 0.000 0.519 97 W N 1.858 123.388 121.300 0.384 0.000 3.047 97 W HA 0.708 5.357 4.660 -0.018 0.000 0.341 97 W C -0.576 176.149 176.519 0.344 0.000 1.225 97 W CA -1.392 56.156 57.345 0.339 0.000 1.150 97 W CB 0.489 30.193 29.460 0.405 0.000 1.470 97 W HN 0.651 nan 8.180 nan 0.000 0.578 98 G N -0.233 108.850 108.800 0.472 0.000 2.552 98 G HA2 0.422 4.383 3.960 0.001 0.000 0.318 98 G HA3 0.422 4.383 3.960 0.001 0.000 0.318 98 G C 0.169 175.305 174.900 0.392 0.000 1.240 98 G CA -0.442 44.892 45.100 0.390 0.000 1.002 98 G HN 0.868 nan 8.290 nan 0.000 0.493 99 S N -1.331 114.557 115.700 0.313 0.000 2.524 99 S HA 0.300 4.770 4.470 0.001 0.000 0.216 99 S C 0.463 175.176 174.600 0.188 0.000 0.987 99 S CA 0.070 58.417 58.200 0.246 0.000 0.909 99 S CB -0.055 63.268 63.200 0.204 0.000 0.781 99 S HN 0.188 nan 8.310 nan 0.000 0.521 100 L N 1.462 122.790 121.223 0.174 0.000 2.376 100 L HA 0.507 4.847 4.340 0.001 0.000 0.258 100 L C -0.027 176.903 176.870 0.100 0.000 1.013 100 L CA -0.396 54.514 54.840 0.117 0.000 0.822 100 L CB 1.399 43.516 42.059 0.097 0.000 1.388 100 L HN -0.046 nan 8.230 nan 0.000 0.413 101 D N 0.964 121.402 120.400 0.064 0.000 2.371 101 D HA -0.016 4.625 4.640 0.001 0.000 0.221 101 D C 1.445 177.760 176.300 0.025 0.000 0.986 101 D CA 0.829 54.859 54.000 0.050 0.000 0.899 101 D CB 0.420 41.237 40.800 0.029 0.000 0.902 101 D HN 0.802 nan 8.370 nan 0.000 0.530 102 G N 0.256 109.062 108.800 0.010 0.000 3.284 102 G HA2 0.080 4.040 3.960 0.001 0.000 0.236 102 G HA3 0.080 4.040 3.960 0.001 0.000 0.236 102 G C 0.342 175.198 174.900 -0.073 0.000 1.158 102 G CA -0.216 44.862 45.100 -0.037 0.000 0.774 102 G HN 0.298 nan 8.290 nan 0.000 0.545 103 Q N -2.927 116.834 119.800 -0.065 0.000 2.482 103 Q HA 0.616 4.956 4.340 0.001 0.000 0.286 103 Q C 0.066 175.923 176.000 -0.239 0.000 1.007 103 Q CA -0.572 55.098 55.803 -0.222 0.000 0.801 103 Q CB 1.660 30.337 28.738 -0.102 0.000 1.455 103 Q HN 0.364 nan 8.270 nan 0.000 0.398 104 G N 0.690 109.108 108.800 -0.637 0.000 3.211 104 G HA2 -0.164 3.797 3.960 0.001 0.000 0.202 104 G HA3 -0.164 3.797 3.960 0.001 0.000 0.202 104 G C 0.103 174.871 174.900 -0.219 0.000 1.035 104 G CA 0.056 44.934 45.100 -0.369 0.000 0.846 104 G HN 1.121 nan 8.290 nan 0.000 0.464 105 S N 0.479 116.125 115.700 -0.090 0.000 2.600 105 S HA 0.570 5.041 4.470 0.001 0.000 0.265 105 S C 0.841 175.462 174.600 0.035 0.000 1.325 105 S CA 0.632 58.934 58.200 0.169 0.000 1.002 105 S CB 2.013 65.481 63.200 0.447 0.000 0.921 105 S HN 0.356 nan 8.310 nan 0.000 0.554 106 E N 0.498 120.821 120.200 0.205 0.000 2.079 106 E HA 0.033 4.384 4.350 0.001 0.000 0.191 106 E C -0.113 176.500 176.600 0.022 0.000 0.961 106 E CA 0.453 56.926 56.400 0.123 0.000 0.823 106 E CB -0.172 29.586 29.700 0.098 0.000 0.789 106 E HN 0.763 nan 8.360 nan 0.000 0.459 107 H N 0.729 119.922 119.070 0.204 0.000 2.707 107 H HA 0.120 4.676 4.556 0.000 0.000 0.359 107 H C 0.067 175.577 175.328 0.305 0.000 1.113 107 H CA 0.457 56.636 56.048 0.217 0.000 1.422 107 H CB 0.910 30.836 29.762 0.274 0.000 1.443 107 H HN 0.030 nan 8.280 nan 0.000 0.591 108 T N -0.774 113.902 114.554 0.203 0.000 2.916 108 T HA 0.649 5.000 4.350 0.001 0.000 0.292 108 T C -0.810 173.866 174.700 -0.040 0.000 1.064 108 T CA -1.016 61.101 62.100 0.028 0.000 1.011 108 T CB 1.317 70.154 68.868 -0.052 0.000 1.152 108 T HN 0.275 nan 8.240 nan 0.000 0.510 109 V N 2.001 121.836 119.914 -0.131 0.000 2.407 109 V HA 0.360 4.481 4.120 0.001 0.000 0.291 109 V C -0.557 175.455 176.094 -0.137 0.000 1.018 109 V CA -0.754 61.449 62.300 -0.162 0.000 0.842 109 V CB 1.064 32.831 31.823 -0.092 0.000 0.996 109 V HN 1.111 nan 8.190 nan 0.000 0.426 110 D N 4.730 125.048 120.400 -0.136 0.000 2.701 110 D HA -0.188 4.453 4.640 0.001 0.000 0.235 110 D C 1.076 177.328 176.300 -0.080 0.000 1.155 110 D CA 0.992 54.941 54.000 -0.085 0.000 0.649 110 D CB -0.442 40.328 40.800 -0.050 0.000 1.050 110 D HN 0.848 nan 8.370 nan 0.000 0.425 111 K N -2.629 117.716 120.400 -0.093 0.000 3.547 111 K HA -0.263 4.057 4.320 0.001 0.000 0.309 111 K C 0.578 177.105 176.600 -0.122 0.000 1.324 111 K CA 1.235 57.469 56.287 -0.088 0.000 0.988 111 K CB -1.244 31.218 32.500 -0.063 0.000 1.261 111 K HN 0.555 nan 8.250 nan 0.000 0.444 112 K N 2.579 122.879 120.400 -0.168 0.000 2.383 112 K HA 0.082 4.403 4.320 0.001 0.000 0.286 112 K C -0.383 176.019 176.600 -0.330 0.000 1.051 112 K CA 0.243 56.368 56.287 -0.270 0.000 0.974 112 K CB 0.424 32.714 32.500 -0.350 0.000 0.968 112 K HN 0.000 nan 8.250 nan 0.000 0.475 113 K N 3.622 123.835 120.400 -0.312 0.000 2.172 113 K HA 0.166 4.487 4.320 0.001 0.000 0.276 113 K C -0.740 175.651 176.600 -0.349 0.000 1.013 113 K CA -0.505 55.620 56.287 -0.270 0.000 0.913 113 K CB 0.777 33.118 32.500 -0.264 0.000 1.055 113 K HN 0.372 nan 8.250 nan 0.000 0.461 114 Y N -0.114 120.100 120.300 -0.144 0.000 2.496 114 Y HA 0.239 4.789 4.550 -0.000 0.000 0.325 114 Y C 1.376 177.277 175.900 0.001 0.000 1.271 114 Y CA -0.288 57.782 58.100 -0.050 0.000 1.368 114 Y CB 0.947 39.431 38.460 0.039 0.000 1.415 114 Y HN 0.701 nan 8.280 nan 0.000 0.527 115 A N 0.229 123.195 122.820 0.243 0.000 2.067 115 A HA 0.505 4.826 4.320 0.001 0.000 0.217 115 A C 0.616 178.357 177.584 0.262 0.000 1.156 115 A CA 1.253 53.398 52.037 0.179 0.000 0.683 115 A CB -0.481 18.604 19.000 0.143 0.000 0.808 115 A HN 0.713 nan 8.150 nan 0.000 0.455 116 A N -1.436 121.589 122.820 0.340 0.000 2.566 116 A HA 0.659 4.980 4.320 0.001 0.000 0.290 116 A C -1.121 176.723 177.584 0.434 0.000 1.071 116 A CA -0.335 51.967 52.037 0.442 0.000 0.658 116 A CB 0.684 20.020 19.000 0.559 0.000 1.285 116 A HN 0.185 nan 8.150 nan 0.000 0.427 117 E N -0.071 120.380 120.200 0.419 0.000 2.290 117 E HA 0.514 4.865 4.350 0.001 0.000 0.274 117 E C -2.036 174.603 176.600 0.065 0.000 0.889 117 E CA -0.674 55.871 56.400 0.241 0.000 0.760 117 E CB 1.858 31.689 29.700 0.219 0.000 1.206 117 E HN 0.769 nan 8.360 nan 0.000 0.419 118 L N 4.559 125.746 121.223 -0.061 0.000 2.275 118 L HA 0.421 4.762 4.340 0.001 0.000 0.288 118 L C -1.501 175.219 176.870 -0.250 0.000 1.046 118 L CA -0.093 54.523 54.840 -0.374 0.000 0.805 118 L CB 0.876 42.714 42.059 -0.368 0.000 1.193 118 L HN 0.609 nan 8.230 nan 0.000 0.426 119 H N 5.499 124.381 119.070 -0.315 0.000 2.587 119 H HA 0.489 5.045 4.556 -0.000 0.000 0.325 119 H C -1.012 174.186 175.328 -0.217 0.000 1.012 119 H CA -0.850 55.078 56.048 -0.201 0.000 1.213 119 H CB 1.323 30.981 29.762 -0.173 0.000 1.431 119 H HN 0.500 nan 8.280 nan 0.000 0.492 120 L N 4.489 125.735 121.223 0.039 0.000 2.255 120 L HA 0.262 4.603 4.340 0.001 0.000 0.289 120 L C -0.409 176.463 176.870 0.003 0.000 1.046 120 L CA -0.654 54.201 54.840 0.024 0.000 0.816 120 L CB 1.052 43.163 42.059 0.085 0.000 1.197 120 L HN 0.374 nan 8.230 nan 0.000 0.427 121 V N 2.948 122.834 119.914 -0.046 0.000 2.432 121 V HA 0.334 4.455 4.120 0.001 0.000 0.275 121 V C -0.404 175.650 176.094 -0.067 0.000 1.043 121 V CA -0.565 61.762 62.300 0.046 0.000 0.925 121 V CB 0.780 32.708 31.823 0.176 0.000 0.985 121 V HN 0.629 nan 8.190 nan 0.000 0.466 122 H N 3.615 122.779 119.070 0.158 0.000 2.690 122 H HA 0.644 5.202 4.556 0.003 0.000 0.368 122 H C -0.629 174.943 175.328 0.405 0.000 1.150 122 H CA -0.700 55.474 56.048 0.211 0.000 1.174 122 H CB 1.539 31.375 29.762 0.124 0.000 1.684 122 H HN 0.783 nan 8.280 nan 0.000 0.538 123 W N 1.159 122.702 121.300 0.404 0.000 2.781 123 W HA 0.452 5.112 4.660 0.001 0.000 0.345 123 W C -0.840 175.703 176.519 0.039 0.000 1.085 123 W CA -0.897 56.623 57.345 0.292 0.000 1.198 123 W CB 1.077 30.730 29.460 0.321 0.000 1.423 123 W HN 0.428 nan 8.180 nan 0.000 0.532 124 N N 2.837 121.505 118.700 -0.054 0.000 2.405 124 N HA 0.049 4.790 4.740 0.001 0.000 0.260 124 N C 0.514 175.835 175.510 -0.314 0.000 1.152 124 N CA 0.406 53.047 53.050 -0.682 0.000 0.948 124 N CB 0.943 39.089 38.487 -0.568 0.000 1.111 124 N HN 0.520 nan 8.380 nan 0.000 0.485 128 Y N 1.208 121.552 120.300 0.074 0.000 2.471 128 Y HA 0.274 4.825 4.550 0.001 0.000 0.286 128 Y C 1.575 177.550 175.900 0.124 0.000 1.188 128 Y CA 0.897 59.047 58.100 0.084 0.000 1.286 128 Y CB 0.648 39.142 38.460 0.057 0.000 1.072 128 Y HN 0.514 nan 8.280 nan 0.000 0.517 129 G N 0.641 109.621 108.800 0.301 0.000 2.708 129 G HA2 -0.370 3.590 3.960 0.001 0.000 0.229 129 G HA3 -0.370 3.590 3.960 0.001 0.000 0.229 129 G C 0.010 175.017 174.900 0.178 0.000 1.236 129 G CA 0.758 45.999 45.100 0.236 0.000 0.749 129 G HN 0.531 nan 8.290 nan 0.000 0.515 130 D N -2.013 118.334 120.400 -0.088 0.000 2.596 130 D HA 0.598 5.239 4.640 0.001 0.000 0.262 130 D C 0.642 176.439 176.300 -0.839 0.000 1.210 130 D CA -0.382 53.287 54.000 -0.552 0.000 0.873 130 D CB 0.069 40.722 40.800 -0.245 0.000 1.408 130 D HN 0.213 nan 8.370 nan 0.000 0.441 131 F N 0.835 120.029 119.950 -1.260 0.000 2.126 131 F HA 0.040 4.569 4.527 0.004 0.000 0.299 131 F C 2.179 177.754 175.800 -0.375 0.000 1.096 131 F CA 2.491 59.946 58.000 -0.909 0.000 1.255 131 F CB -0.500 38.047 39.000 -0.754 0.000 0.997 131 F HN 0.530 nan 8.300 nan 0.000 0.479 132 G N -0.444 108.192 108.800 -0.273 0.000 2.422 132 G HA2 -0.292 3.668 3.960 0.001 0.000 0.218 132 G HA3 -0.292 3.668 3.960 0.001 0.000 0.218 132 G C 1.716 176.470 174.900 -0.244 0.000 1.146 132 G CA 0.951 45.921 45.100 -0.217 0.000 0.769 132 G HN 0.302 nan 8.290 nan 0.000 0.547 133 K N 0.412 120.691 120.400 -0.202 0.000 2.062 133 K HA 0.235 4.555 4.320 0.001 0.000 0.205 133 K C 2.844 179.306 176.600 -0.229 0.000 1.051 133 K CA 0.956 57.151 56.287 -0.153 0.000 0.941 133 K CB -0.275 32.201 32.500 -0.040 0.000 0.719 133 K HN 0.213 nan 8.250 nan 0.000 0.440 134 A N 0.649 123.349 122.820 -0.200 0.000 1.940 134 A HA -0.137 4.184 4.320 0.001 0.000 0.219 134 A C 1.953 179.343 177.584 -0.324 0.000 1.176 134 A CA 1.826 53.760 52.037 -0.171 0.000 0.631 134 A CB -0.834 18.207 19.000 0.068 0.000 0.814 134 A HN 0.207 nan 8.150 nan 0.000 0.446 135 V N -2.809 116.840 119.914 -0.442 0.000 3.623 135 V HA 0.011 4.132 4.120 0.001 0.000 0.274 135 V C 1.094 177.038 176.094 -0.251 0.000 1.244 135 V CA 1.294 63.378 62.300 -0.359 0.000 1.182 135 V CB -1.033 30.538 31.823 -0.419 0.000 0.925 135 V HN 0.606 nan 8.190 nan 0.000 0.462 136 Q N -0.032 119.608 119.800 -0.267 0.000 2.219 136 Q HA 0.292 4.633 4.340 0.001 0.000 0.209 136 Q C -0.105 175.747 176.000 -0.247 0.000 0.854 136 Q CA -0.018 55.657 55.803 -0.215 0.000 0.960 136 Q CB 0.596 29.217 28.738 -0.195 0.000 1.116 136 Q HN 0.662 nan 8.270 nan 0.000 0.500 137 Q N 0.288 119.899 119.800 -0.314 0.000 2.377 137 Q HA 0.232 4.573 4.340 0.001 0.000 0.271 137 Q C -2.026 173.882 176.000 -0.152 0.000 1.077 137 Q CA -2.085 53.522 55.803 -0.327 0.000 0.820 137 Q CB 1.573 29.853 28.738 -0.763 0.000 1.347 137 Q HN -0.096 nan 8.270 nan 0.000 0.444 138 P HA -0.142 nan 4.420 nan 0.000 0.222 138 P C 0.157 177.481 177.300 0.040 0.000 1.147 138 P CA 1.396 64.494 63.100 -0.004 0.000 0.790 138 P CB 0.406 32.115 31.700 0.014 0.000 0.780 139 D N -1.520 118.931 120.400 0.085 0.000 2.696 139 D HA 0.132 4.773 4.640 0.001 0.000 0.269 139 D C 1.526 178.006 176.300 0.301 0.000 1.319 139 D CA -0.466 53.647 54.000 0.187 0.000 0.826 139 D CB -0.861 40.068 40.800 0.216 0.000 1.086 139 D HN 0.004 nan 8.370 nan 0.000 0.481 140 G N 0.344 109.239 108.800 0.158 0.000 2.421 140 G HA2 0.107 4.068 3.960 0.001 0.000 0.217 140 G HA3 0.107 4.068 3.960 0.001 0.000 0.217 140 G C 0.687 175.755 174.900 0.281 0.000 1.143 140 G CA 0.407 45.603 45.100 0.160 0.000 0.784 140 G HN 0.302 nan 8.290 nan 0.000 0.541 141 L N -0.559 120.814 121.223 0.250 0.000 2.333 141 L HA 0.761 5.101 4.340 0.001 0.000 0.263 141 L C -0.656 176.284 176.870 0.116 0.000 1.014 141 L CA -1.181 53.824 54.840 0.274 0.000 0.820 141 L CB 2.492 44.617 42.059 0.111 0.000 1.352 141 L HN 0.027 nan 8.230 nan 0.000 0.421 142 A N 1.638 124.456 122.820 -0.003 0.000 2.381 142 A HA 0.784 5.105 4.320 0.001 0.000 0.299 142 A C -1.180 176.247 177.584 -0.261 0.000 1.049 142 A CA -0.459 51.353 52.037 -0.376 0.000 0.715 142 A CB 1.700 20.213 19.000 -0.812 0.000 1.222 142 A HN 0.337 nan 8.150 nan 0.000 0.428 143 V N 3.271 122.870 119.914 -0.524 0.000 2.555 143 V HA 0.454 4.575 4.120 0.001 0.000 0.302 143 V C -0.222 175.665 176.094 -0.345 0.000 1.038 143 V CA -0.517 61.491 62.300 -0.486 0.000 0.887 143 V CB 1.697 32.837 31.823 -1.137 0.000 0.991 143 V HN 0.826 nan 8.190 nan 0.000 0.434 144 L N 3.740 124.919 121.223 -0.073 0.000 2.282 144 L HA 0.793 5.134 4.340 0.001 0.000 0.288 144 L C 0.521 177.450 176.870 0.099 0.000 1.033 144 L CA -0.104 54.727 54.840 -0.016 0.000 0.807 144 L CB 1.352 43.416 42.059 0.009 0.000 1.209 144 L HN 0.827 nan 8.230 nan 0.000 0.423 145 G N 5.283 114.172 108.800 0.148 0.000 2.452 145 G HA2 0.718 4.678 3.960 0.001 0.000 0.324 145 G HA3 0.718 4.678 3.960 0.001 0.000 0.324 145 G C -1.143 173.708 174.900 -0.082 0.000 1.214 145 G CA -0.392 44.833 45.100 0.208 0.000 0.947 145 G HN 0.501 nan 8.290 nan 0.000 0.478 146 I N 0.983 121.467 120.570 -0.143 0.000 2.569 146 I HA 0.334 4.505 4.170 0.001 0.000 0.290 146 I C -0.910 175.090 176.117 -0.195 0.000 1.088 146 I CA -0.633 60.558 61.300 -0.181 0.000 1.047 146 I CB 2.299 40.265 38.000 -0.056 0.000 1.237 146 I HN 0.273 nan 8.210 nan 0.000 0.421 147 F N 5.780 125.691 119.950 -0.066 0.000 2.389 147 F HA 0.428 4.956 4.527 0.001 0.000 0.337 147 F C -0.108 175.634 175.800 -0.097 0.000 1.112 147 F CA -0.368 57.516 58.000 -0.193 0.000 1.192 147 F CB 0.624 39.146 39.000 -0.796 0.000 1.185 147 F HN 0.117 nan 8.300 nan 0.000 0.552 148 L N 3.185 124.557 121.223 0.248 0.000 2.333 148 L HA 0.444 4.785 4.340 0.001 0.000 0.280 148 L C -0.415 176.609 176.870 0.256 0.000 1.004 148 L CA -0.690 54.283 54.840 0.221 0.000 0.820 148 L CB 1.704 43.916 42.059 0.254 0.000 1.247 148 L HN 0.568 nan 8.230 nan 0.000 0.416 149 K N 1.988 122.517 120.400 0.215 0.000 2.221 149 K HA 0.797 5.118 4.320 0.001 0.000 0.243 149 K C -1.023 175.646 176.600 0.115 0.000 0.968 149 K CA -0.994 55.429 56.287 0.227 0.000 0.846 149 K CB 1.940 34.599 32.500 0.264 0.000 1.141 149 K HN 0.129 nan 8.250 nan 0.000 0.434 150 V N 1.302 121.263 119.914 0.078 0.000 2.498 150 V HA 0.481 4.601 4.120 0.001 0.000 0.279 150 V C 0.527 176.639 176.094 0.029 0.000 1.048 150 V CA 0.617 62.935 62.300 0.030 0.000 0.967 150 V CB 0.558 32.388 31.823 0.013 0.000 0.988 150 V HN 1.097 nan 8.190 nan 0.000 0.473 151 G N 3.498 112.308 108.800 0.016 0.000 2.818 151 G HA2 0.253 4.214 3.960 0.001 0.000 0.109 151 G HA3 0.253 4.214 3.960 0.001 0.000 0.109 151 G C -0.377 174.526 174.900 0.005 0.000 1.206 151 G CA -0.130 44.979 45.100 0.015 0.000 1.243 151 G HN 0.564 nan 8.290 nan 0.000 0.609 152 S N 0.618 116.324 115.700 0.010 0.000 2.585 152 S HA 0.590 5.061 4.470 0.001 0.000 0.273 152 S C 0.693 175.295 174.600 0.004 0.000 1.339 152 S CA 0.214 58.418 58.200 0.006 0.000 1.028 152 S CB 1.281 64.487 63.200 0.011 0.000 0.906 152 S HN 1.269 nan 8.310 nan 0.000 0.528 153 A N 1.618 124.438 122.820 -0.001 0.000 2.445 153 A HA 0.372 4.692 4.320 0.001 0.000 0.242 153 A C 0.192 177.787 177.584 0.017 0.000 1.075 153 A CA -0.117 51.919 52.037 -0.002 0.000 0.777 153 A CB -0.020 18.978 19.000 -0.003 0.000 1.013 153 A HN 0.580 nan 8.150 nan 0.000 0.493 154 K N 2.868 123.285 120.400 0.028 0.000 2.264 154 K HA 0.441 4.761 4.320 0.001 0.000 0.277 154 K C -2.245 174.396 176.600 0.069 0.000 1.067 154 K CA -2.120 54.200 56.287 0.056 0.000 0.900 154 K CB 1.102 33.653 32.500 0.084 0.000 1.124 154 K HN 0.291 nan 8.250 nan 0.000 0.469 155 P HA -0.144 nan 4.420 nan 0.000 0.215 155 P C 0.907 178.270 177.300 0.105 0.000 1.157 155 P CA 1.388 64.527 63.100 0.066 0.000 0.874 155 P CB 0.202 31.928 31.700 0.044 0.000 0.790 156 G N -0.639 108.230 108.800 0.115 0.000 2.479 156 G HA2 -0.237 3.724 3.960 0.001 0.000 0.220 156 G HA3 -0.237 3.724 3.960 0.001 0.000 0.220 156 G C 1.393 176.507 174.900 0.357 0.000 1.115 156 G CA 0.376 45.576 45.100 0.167 0.000 0.757 156 G HN 0.223 nan 8.290 nan 0.000 0.560 157 L N -0.202 121.197 121.223 0.294 0.000 2.270 157 L HA 0.208 4.549 4.340 0.001 0.000 0.210 157 L C 2.630 179.662 176.870 0.270 0.000 1.104 157 L CA 1.310 56.350 54.840 0.332 0.000 0.804 157 L CB -0.191 41.998 42.059 0.217 0.000 0.937 157 L HN 0.200 nan 8.230 nan 0.000 0.450 158 Q N -0.022 119.897 119.800 0.198 0.000 2.181 158 Q HA -0.242 4.098 4.340 0.001 0.000 0.205 158 Q C 1.945 178.044 176.000 0.166 0.000 0.980 158 Q CA 1.698 57.581 55.803 0.134 0.000 0.862 158 Q CB -0.040 28.755 28.738 0.094 0.000 0.905 158 Q HN 0.326 nan 8.270 nan 0.000 0.429 159 K N -1.160 119.403 120.400 0.273 0.000 2.147 159 K HA -0.075 4.246 4.320 0.001 0.000 0.205 159 K C 1.877 178.689 176.600 0.353 0.000 1.049 159 K CA 1.250 57.731 56.287 0.323 0.000 0.936 159 K CB -0.451 32.327 32.500 0.464 0.000 0.722 159 K HN 0.066 nan 8.250 nan 0.000 0.446 160 V N -0.047 120.026 119.914 0.266 0.000 2.379 160 V HA -0.156 3.965 4.120 0.001 0.000 0.245 160 V C 2.105 178.104 176.094 -0.159 0.000 1.044 160 V CA 1.167 63.449 62.300 -0.030 0.000 1.036 160 V CB -0.315 31.508 31.823 -0.001 0.000 0.664 160 V HN 0.024 nan 8.190 nan 0.000 0.453 161 V N 0.415 120.307 119.914 -0.037 0.000 2.407 161 V HA -0.255 3.866 4.120 0.001 0.000 0.248 161 V C 2.217 178.257 176.094 -0.089 0.000 1.055 161 V CA 2.165 64.419 62.300 -0.076 0.000 1.049 161 V CB -0.635 31.172 31.823 -0.028 0.000 0.662 161 V HN 0.578 nan 8.190 nan 0.000 0.455 162 D N -0.422 119.964 120.400 -0.024 0.000 2.269 162 D HA -0.073 4.567 4.640 0.001 0.000 0.208 162 D C 1.959 178.233 176.300 -0.042 0.000 0.963 162 D CA 0.892 54.882 54.000 -0.017 0.000 0.864 162 D CB 0.136 40.954 40.800 0.031 0.000 0.936 162 D HN 0.354 nan 8.370 nan 0.000 0.505 163 V N 0.989 120.860 119.914 -0.071 0.000 3.235 163 V HA -0.047 4.074 4.120 0.001 0.000 0.259 163 V C 2.388 178.347 176.094 -0.225 0.000 1.133 163 V CA 0.366 62.597 62.300 -0.115 0.000 1.128 163 V CB -0.148 31.623 31.823 -0.088 0.000 0.757 163 V HN 0.194 nan 8.190 nan 0.000 0.469 164 L N -0.247 120.793 121.223 -0.305 0.000 2.187 164 L HA -0.202 4.139 4.340 0.001 0.000 0.213 164 L C 2.282 179.023 176.870 -0.214 0.000 1.100 164 L CA 1.445 56.069 54.840 -0.361 0.000 0.765 164 L CB -0.672 41.141 42.059 -0.410 0.000 0.904 164 L HN 0.334 nan 8.230 nan 0.000 0.437 165 D N 0.045 120.356 120.400 -0.148 0.000 2.178 165 D HA -0.133 4.508 4.640 0.001 0.000 0.201 165 D C 2.246 178.495 176.300 -0.084 0.000 0.980 165 D CA 1.571 55.513 54.000 -0.097 0.000 0.842 165 D CB 0.185 40.943 40.800 -0.069 0.000 0.948 165 D HN 0.381 nan 8.370 nan 0.000 0.472 166 S N -0.208 115.436 115.700 -0.092 0.000 2.558 166 S HA -0.019 4.452 4.470 0.001 0.000 0.217 166 S C 1.451 176.002 174.600 -0.082 0.000 0.975 166 S CA -0.191 57.966 58.200 -0.072 0.000 0.912 166 S CB -0.393 62.771 63.200 -0.061 0.000 0.776 166 S HN 0.396 nan 8.310 nan 0.000 0.526 167 I N -2.050 118.451 120.570 -0.114 0.000 3.158 167 I HA 0.525 4.696 4.170 0.001 0.000 0.344 167 I C 1.023 177.088 176.117 -0.086 0.000 1.459 167 I CA -0.776 60.461 61.300 -0.105 0.000 0.956 167 I CB 0.501 38.412 38.000 -0.148 0.000 1.793 167 I HN -0.085 nan 8.210 nan 0.000 0.522 168 K N 1.540 121.901 120.400 -0.066 0.000 2.103 168 K HA -0.060 4.261 4.320 0.001 0.000 0.207 168 K C 0.788 177.375 176.600 -0.021 0.000 1.048 168 K CA 1.883 58.143 56.287 -0.046 0.000 0.930 168 K CB 0.100 32.580 32.500 -0.033 0.000 0.716 168 K HN 0.733 nan 8.250 nan 0.000 0.444 169 T N -1.742 112.803 114.554 -0.014 0.000 2.942 169 T HA 0.213 4.564 4.350 0.001 0.000 0.289 169 T C -0.656 174.047 174.700 0.005 0.000 1.044 169 T CA -1.131 60.973 62.100 0.005 0.000 1.023 169 T CB 1.638 70.510 68.868 0.008 0.000 1.123 169 T HN 0.023 nan 8.240 nan 0.000 0.512 170 K N 0.270 120.683 120.400 0.023 0.000 2.473 170 K HA 0.193 4.513 4.320 0.001 0.000 0.277 170 K C 1.350 177.947 176.600 -0.005 0.000 1.052 170 K CA 1.414 57.710 56.287 0.015 0.000 1.114 170 K CB -0.738 31.779 32.500 0.029 0.000 0.869 170 K HN 1.177 nan 8.250 nan 0.000 0.481 171 G N 3.333 112.122 108.800 -0.020 0.000 2.195 171 G HA2 -0.214 3.747 3.960 0.001 0.000 0.246 171 G HA3 -0.214 3.747 3.960 0.001 0.000 0.246 171 G C -0.185 174.697 174.900 -0.029 0.000 0.984 171 G CA -0.030 45.055 45.100 -0.025 0.000 0.633 171 G HN 0.587 nan 8.290 nan 0.000 0.525 172 K N 1.262 121.643 120.400 -0.031 0.000 2.237 172 K HA 0.578 4.899 4.320 0.001 0.000 0.270 172 K C 0.419 176.988 176.600 -0.053 0.000 1.015 172 K CA 0.577 56.840 56.287 -0.039 0.000 0.949 172 K CB 1.500 33.975 32.500 -0.042 0.000 0.976 172 K HN 0.659 nan 8.250 nan 0.000 0.472 173 S N -0.526 115.142 115.700 -0.054 0.000 2.627 173 S HA 0.851 5.321 4.470 0.001 0.000 0.283 173 S C -1.134 173.430 174.600 -0.060 0.000 1.127 173 S CA -1.069 57.091 58.200 -0.066 0.000 0.863 173 S CB 2.150 65.317 63.200 -0.056 0.000 1.121 173 S HN 0.662 nan 8.310 nan 0.000 0.479 174 A N 0.701 123.482 122.820 -0.064 0.000 2.515 174 A HA 0.701 5.022 4.320 0.001 0.000 0.298 174 A C -1.301 176.285 177.584 0.004 0.000 1.059 174 A CA -0.843 51.175 52.037 -0.032 0.000 0.698 174 A CB 0.937 19.913 19.000 -0.040 0.000 1.289 174 A HN 0.793 nan 8.150 nan 0.000 0.404 175 D N 0.190 120.607 120.400 0.027 0.000 2.399 175 D HA 0.372 5.012 4.640 0.001 0.000 0.241 175 D C -1.228 175.155 176.300 0.138 0.000 1.133 175 D CA 1.175 55.202 54.000 0.044 0.000 0.890 175 D CB 1.003 41.812 40.800 0.015 0.000 1.201 175 D HN 0.362 nan 8.370 nan 0.000 0.432 176 F N 1.380 121.273 119.950 -0.095 0.000 3.020 176 F HA 0.052 4.587 4.527 0.013 0.000 0.389 176 F C -0.281 175.464 175.800 -0.093 0.000 1.265 176 F CA -0.485 57.456 58.000 -0.097 0.000 1.195 176 F CB 0.361 39.268 39.000 -0.155 0.000 2.250 176 F HN 0.107 nan 8.300 nan 0.000 0.627 177 T N -1.199 113.247 114.554 -0.180 0.000 2.902 177 T HA 0.372 4.723 4.350 0.001 0.000 0.280 177 T C 0.493 175.069 174.700 -0.207 0.000 0.992 177 T CA -0.043 61.961 62.100 -0.159 0.000 1.015 177 T CB 1.346 70.160 68.868 -0.089 0.000 1.044 177 T HN 0.502 nan 8.240 nan 0.000 0.520 178 N N -1.483 117.143 118.700 -0.124 0.000 2.741 178 N HA -0.184 4.557 4.740 0.001 0.000 0.251 178 N C -0.865 174.595 175.510 -0.085 0.000 1.112 178 N CA 0.521 53.519 53.050 -0.087 0.000 0.750 178 N CB -1.790 36.645 38.487 -0.085 0.000 1.119 178 N HN 0.653 nan 8.380 nan 0.000 0.561 179 F N 1.630 121.441 119.950 -0.231 0.000 2.412 179 F HA 0.340 4.873 4.527 0.009 0.000 0.348 179 F C 0.403 176.268 175.800 0.108 0.000 1.102 179 F CA -0.761 57.170 58.000 -0.114 0.000 1.196 179 F CB 0.743 39.680 39.000 -0.106 0.000 1.144 179 F HN -0.033 nan 8.300 nan 0.000 0.541 180 D N 8.070 128.040 120.400 -0.717 0.000 2.349 180 D HA 0.312 4.953 4.640 0.001 0.000 0.232 180 D C -1.822 174.185 176.300 -0.488 0.000 1.071 180 D CA -2.523 51.249 54.000 -0.379 0.000 0.832 180 D CB 1.709 42.357 40.800 -0.252 0.000 1.086 180 D HN 0.264 nan 8.370 nan 0.000 0.504 181 P HA -0.046 nan 4.420 nan 0.000 0.229 181 P C 1.061 178.413 177.300 0.088 0.000 1.160 181 P CA 0.339 63.509 63.100 0.116 0.000 0.777 181 P CB 0.472 32.165 31.700 -0.012 0.000 0.814 182 R N -0.070 120.487 120.500 0.095 0.000 2.200 182 R HA -0.033 4.308 4.340 0.001 0.000 0.234 182 R C 2.359 178.679 176.300 0.032 0.000 1.127 182 R CA 1.307 57.468 56.100 0.102 0.000 0.989 182 R CB -0.931 29.411 30.300 0.070 0.000 0.869 182 R HN 0.243 nan 8.270 nan 0.000 0.459 183 G N -0.044 108.745 108.800 -0.019 0.000 2.848 183 G HA2 -0.056 3.905 3.960 0.001 0.000 0.208 183 G HA3 -0.056 3.905 3.960 0.001 0.000 0.208 183 G C 1.095 176.037 174.900 0.070 0.000 1.152 183 G CA -0.015 45.087 45.100 0.004 0.000 0.789 183 G HN 0.173 nan 8.290 nan 0.000 0.531 184 L N 0.039 121.312 121.223 0.084 0.000 2.640 184 L HA 0.379 4.720 4.340 0.001 0.000 0.230 184 L C 0.613 177.515 176.870 0.054 0.000 1.123 184 L CA -0.190 54.707 54.840 0.094 0.000 0.900 184 L CB 0.073 42.160 42.059 0.047 0.000 1.146 184 L HN 0.059 nan 8.230 nan 0.000 0.484 185 L N 1.754 123.002 121.223 0.041 0.000 2.395 185 L HA 0.315 4.655 4.340 0.001 0.000 0.269 185 L C -1.725 175.150 176.870 0.009 0.000 1.133 185 L CA -1.769 53.081 54.840 0.016 0.000 0.812 185 L CB 0.520 42.578 42.059 -0.002 0.000 1.125 185 L HN -0.134 nan 8.230 nan 0.000 0.452 186 P HA 0.010 nan 4.420 nan 0.000 0.274 186 P C 0.126 177.413 177.300 -0.022 0.000 1.260 186 P CA -0.317 62.778 63.100 -0.009 0.000 0.793 186 P CB 1.007 32.696 31.700 -0.018 0.000 1.048 187 E N -0.100 120.085 120.200 -0.025 0.000 2.072 187 E HA -0.075 4.276 4.350 0.001 0.000 0.191 187 E C 0.612 177.184 176.600 -0.046 0.000 0.985 187 E CA 0.655 57.036 56.400 -0.031 0.000 0.801 187 E CB 0.003 29.686 29.700 -0.028 0.000 0.750 187 E HN 0.374 nan 8.360 nan 0.000 0.452 188 S N -0.581 115.082 115.700 -0.061 0.000 2.578 188 S HA 0.318 4.789 4.470 0.001 0.000 0.283 188 S C 0.299 174.852 174.600 -0.078 0.000 1.195 188 S CA -0.711 57.441 58.200 -0.080 0.000 1.050 188 S CB 1.028 64.154 63.200 -0.124 0.000 1.012 188 S HN 0.289 nan 8.310 nan 0.000 0.511 189 L N 2.569 123.756 121.223 -0.060 0.000 2.872 189 L HA 0.316 4.657 4.340 0.001 0.000 0.245 189 L C -0.228 176.674 176.870 0.052 0.000 1.211 189 L CA -0.232 54.594 54.840 -0.023 0.000 1.013 189 L CB 0.015 42.058 42.059 -0.026 0.000 1.326 189 L HN 0.542 nan 8.230 nan 0.000 0.525 190 D N 1.297 121.652 120.400 -0.074 0.000 2.443 190 D HA 0.214 4.854 4.640 0.001 0.000 0.239 190 D C -0.447 175.787 176.300 -0.111 0.000 1.136 190 D CA 0.770 54.675 54.000 -0.158 0.000 0.879 190 D CB 0.748 41.218 40.800 -0.550 0.000 1.195 190 D HN 0.128 nan 8.370 nan 0.000 0.443 191 Y N -1.256 119.008 120.300 -0.060 0.000 2.655 191 Y HA 0.610 5.161 4.550 0.001 0.000 0.336 191 Y C -1.422 174.511 175.900 0.055 0.000 1.154 191 Y CA -1.453 56.621 58.100 -0.043 0.000 1.055 191 Y CB 1.007 39.474 38.460 0.012 0.000 1.295 191 Y HN 0.219 nan 8.280 nan 0.000 0.465 192 W N 0.839 122.405 121.300 0.443 0.000 2.627 192 W HA 0.640 5.300 4.660 -0.000 0.000 0.339 192 W C -0.705 176.064 176.519 0.417 0.000 1.058 192 W CA -0.748 56.785 57.345 0.314 0.000 1.223 192 W CB 2.301 31.928 29.460 0.278 0.000 1.389 192 W HN 0.711 nan 8.180 nan 0.000 0.541 193 T N 2.466 117.368 114.554 0.582 0.000 2.909 193 T HA 0.676 5.026 4.350 0.001 0.000 0.299 193 T C -1.722 173.233 174.700 0.425 0.000 1.073 193 T CA -0.231 62.131 62.100 0.436 0.000 0.999 193 T CB 1.370 70.467 68.868 0.382 0.000 1.098 193 T HN 0.315 nan 8.240 nan 0.000 0.477 194 Y N 1.848 122.280 120.300 0.219 0.000 2.604 194 Y HA 0.735 5.285 4.550 0.000 0.000 0.331 194 Y C -3.227 172.795 175.900 0.203 0.000 1.158 194 Y CA -2.481 55.724 58.100 0.174 0.000 1.056 194 Y CB 0.527 39.073 38.460 0.143 0.000 1.330 194 Y HN 0.397 nan 8.280 nan 0.000 0.457 195 P HA 0.489 nan 4.420 nan 0.000 0.276 195 P C -0.359 177.039 177.300 0.163 0.000 1.230 195 P CA 0.534 63.678 63.100 0.073 0.000 0.776 195 P CB 1.851 33.621 31.700 0.116 0.000 0.888 196 G N 1.279 110.176 108.800 0.162 0.000 2.772 196 G HA2 0.624 4.585 3.960 0.001 0.000 0.284 196 G HA3 0.624 4.585 3.960 0.001 0.000 0.284 196 G C -1.075 173.998 174.900 0.288 0.000 1.217 196 G CA -0.342 44.960 45.100 0.337 0.000 0.831 196 G HN 0.671 nan 8.290 nan 0.000 0.523 197 S N -1.499 114.430 115.700 0.383 0.000 2.732 197 S HA 0.740 5.211 4.470 0.001 0.000 0.293 197 S C -0.481 174.330 174.600 0.351 0.000 1.159 197 S CA -0.794 57.563 58.200 0.260 0.000 0.847 197 S CB 1.026 64.329 63.200 0.172 0.000 1.169 197 S HN 0.660 nan 8.310 nan 0.000 0.501 198 L N 1.456 122.786 121.223 0.179 0.000 2.461 198 L HA 0.269 4.609 4.340 0.001 0.000 0.272 198 L C 1.705 178.682 176.870 0.178 0.000 1.197 198 L CA 0.073 55.013 54.840 0.167 0.000 0.836 198 L CB 0.545 42.615 42.059 0.019 0.000 1.105 198 L HN 1.090 nan 8.230 nan 0.000 0.477 199 T N -3.616 111.078 114.554 0.233 0.000 3.086 199 T HA 0.079 4.429 4.350 0.001 0.000 0.250 199 T C 0.541 175.296 174.700 0.092 0.000 1.074 199 T CA 0.123 62.339 62.100 0.193 0.000 0.988 199 T CB -0.222 68.782 68.868 0.228 0.000 0.988 199 T HN 0.733 nan 8.240 nan 0.000 0.530 200 T N -1.066 113.392 114.554 -0.161 0.000 2.924 200 T HA 0.640 4.990 4.350 0.001 0.000 0.291 200 T C -3.304 170.741 174.700 -1.091 0.000 1.045 200 T CA -2.513 59.146 62.100 -0.735 0.000 1.015 200 T CB 1.566 70.069 68.868 -0.608 0.000 1.103 200 T HN -0.233 nan 8.240 nan 0.000 0.496 201 P HA 0.068 nan 4.420 nan 0.000 0.264 201 P C -1.687 174.905 177.300 -1.179 0.000 1.173 201 P CA -0.761 61.188 63.100 -1.919 0.000 0.761 201 P CB 0.122 30.073 31.700 -2.915 0.000 0.794 202 P HA 0.080 nan 4.420 nan 0.000 0.255 202 P C 0.158 177.179 177.300 -0.465 0.000 1.301 202 P CA 0.209 62.828 63.100 -0.802 0.000 0.817 202 P CB -0.084 31.441 31.700 -0.292 0.000 1.259 203 L N -2.637 118.335 121.223 -0.418 0.000 3.976 203 L HA -0.217 4.124 4.340 0.001 0.000 0.418 203 L C 0.471 177.307 176.870 -0.056 0.000 1.177 203 L CA 0.128 54.857 54.840 -0.185 0.000 0.968 203 L CB -2.253 39.725 42.059 -0.135 0.000 1.933 203 L HN 0.095 nan 8.230 nan 0.000 0.976 204 L N 0.597 121.780 121.223 -0.066 0.000 2.485 204 L HA 0.015 4.356 4.340 0.001 0.000 0.275 204 L C 1.171 178.046 176.870 0.008 0.000 1.207 204 L CA 0.491 55.314 54.840 -0.029 0.000 0.855 204 L CB 0.162 42.186 42.059 -0.058 0.000 1.114 204 L HN 0.165 nan 8.230 nan 0.000 0.485 205 E N 1.972 122.184 120.200 0.019 0.000 2.282 205 E HA 0.153 4.504 4.350 0.001 0.000 0.247 205 E C -0.178 176.437 176.600 0.024 0.000 1.113 205 E CA -0.300 56.129 56.400 0.048 0.000 1.095 205 E CB 0.295 30.030 29.700 0.060 0.000 1.328 205 E HN 0.635 nan 8.360 nan 0.000 0.463 206 C N 0.751 120.055 119.300 0.006 0.000 3.183 206 C HA 0.217 4.677 4.460 0.001 0.000 0.285 206 C C 0.708 175.692 174.990 -0.010 0.000 1.313 206 C CA -0.452 58.555 59.018 -0.018 0.000 1.711 206 C CB -0.242 27.460 27.740 -0.063 0.000 2.135 206 C HN 0.270 nan 8.230 nan 0.000 0.651 207 V N 1.643 121.543 119.914 -0.024 0.000 2.435 207 V HA 0.366 4.486 4.120 0.001 0.000 0.290 207 V C 0.089 176.086 176.094 -0.162 0.000 1.030 207 V CA 0.224 62.436 62.300 -0.146 0.000 0.881 207 V CB 1.615 33.249 31.823 -0.314 0.000 0.983 207 V HN 0.289 nan 8.190 nan 0.000 0.445 208 T N 4.577 118.999 114.554 -0.221 0.000 2.728 208 T HA 0.306 4.656 4.350 0.001 0.000 0.296 208 T C -0.567 173.924 174.700 -0.348 0.000 0.940 208 T CA 0.023 61.992 62.100 -0.219 0.000 1.013 208 T CB 0.188 68.931 68.868 -0.208 0.000 0.912 208 T HN 0.584 nan 8.240 nan 0.000 0.484 209 W N 3.731 124.799 121.300 -0.387 0.000 2.351 209 W HA 0.582 5.241 4.660 -0.003 0.000 0.311 209 W C -0.150 176.220 176.519 -0.248 0.000 1.168 209 W CA -0.742 56.379 57.345 -0.374 0.000 1.200 209 W CB 0.695 29.775 29.460 -0.634 0.000 1.221 209 W HN 0.440 nan 8.180 nan 0.000 0.519 210 I N 4.789 125.404 120.570 0.075 0.000 2.411 210 I HA 0.273 4.443 4.170 0.001 0.000 0.284 210 I C -0.829 175.368 176.117 0.132 0.000 1.012 210 I CA -0.971 60.342 61.300 0.023 0.000 1.119 210 I CB 1.122 38.963 38.000 -0.265 0.000 1.261 210 I HN -0.096 nan 8.210 nan 0.000 0.448 211 V N 7.146 127.209 119.914 0.249 0.000 2.409 211 V HA 0.401 4.521 4.120 0.001 0.000 0.291 211 V C 0.217 176.468 176.094 0.261 0.000 1.020 211 V CA -0.572 61.839 62.300 0.186 0.000 0.848 211 V CB 1.948 33.875 31.823 0.174 0.000 0.990 211 V HN 0.504 nan 8.190 nan 0.000 0.430 212 L N 4.360 125.638 121.223 0.092 0.000 2.397 212 L HA 0.337 4.677 4.340 0.001 0.000 0.271 212 L C 1.719 178.628 176.870 0.065 0.000 1.148 212 L CA -0.114 54.756 54.840 0.051 0.000 0.825 212 L CB 0.602 42.653 42.059 -0.014 0.000 1.117 212 L HN 0.691 nan 8.230 nan 0.000 0.456 213 K N 2.162 122.437 120.400 -0.208 0.000 2.057 213 K HA -0.109 4.211 4.320 0.001 0.000 0.207 213 K C 0.629 177.186 176.600 -0.070 0.000 1.049 213 K CA 1.157 57.215 56.287 -0.381 0.000 0.931 213 K CB 0.217 32.152 32.500 -0.942 0.000 0.714 213 K HN 0.633 nan 8.250 nan 0.000 0.440 214 E N 2.342 122.483 120.200 -0.099 0.000 2.194 214 E HA 0.162 4.512 4.350 0.001 0.000 0.284 214 E C -2.373 174.238 176.600 0.018 0.000 1.035 214 E CA -2.522 53.852 56.400 -0.043 0.000 0.836 214 E CB 1.107 30.756 29.700 -0.084 0.000 1.070 214 E HN 0.158 nan 8.360 nan 0.000 0.401 215 P HA 0.162 nan 4.420 nan 0.000 0.276 215 P C -0.181 177.144 177.300 0.042 0.000 1.252 215 P CA -0.298 62.816 63.100 0.025 0.000 0.802 215 P CB 0.832 32.487 31.700 -0.075 0.000 1.035 216 I N -1.548 119.058 120.570 0.060 0.000 2.577 216 I HA 0.565 4.735 4.170 0.001 0.000 0.305 216 I C -0.029 176.138 176.117 0.082 0.000 0.986 216 I CA -0.857 60.483 61.300 0.067 0.000 1.189 216 I CB 1.724 39.773 38.000 0.081 0.000 1.355 216 I HN 0.252 nan 8.210 nan 0.000 0.476 217 S N 4.272 120.013 115.700 0.069 0.000 2.549 217 S HA 0.816 5.287 4.470 0.001 0.000 0.297 217 S C -0.224 174.404 174.600 0.047 0.000 1.115 217 S CA -0.619 57.620 58.200 0.066 0.000 1.059 217 S CB 1.752 64.984 63.200 0.054 0.000 1.046 217 S HN 0.859 nan 8.310 nan 0.000 0.506 218 V N -0.726 119.203 119.914 0.024 0.000 3.074 218 V HA 0.890 5.011 4.120 0.001 0.000 0.314 218 V C 0.188 176.256 176.094 -0.044 0.000 1.117 218 V CA -0.900 61.388 62.300 -0.020 0.000 1.014 218 V CB 1.184 32.963 31.823 -0.073 0.000 1.057 218 V HN 1.138 nan 8.190 nan 0.000 0.438 219 S N 0.881 116.542 115.700 -0.066 0.000 2.645 219 S HA 0.300 4.771 4.470 0.001 0.000 0.266 219 S C 1.181 175.724 174.600 -0.096 0.000 1.258 219 S CA 0.098 58.261 58.200 -0.062 0.000 0.990 219 S CB 1.049 64.218 63.200 -0.052 0.000 0.967 219 S HN 1.362 nan 8.310 nan 0.000 0.556 220 S N 0.501 116.158 115.700 -0.072 0.000 2.423 220 S HA -0.087 4.383 4.470 0.001 0.000 0.231 220 S C 1.288 175.824 174.600 -0.107 0.000 1.014 220 S CA 1.012 59.164 58.200 -0.081 0.000 0.965 220 S CB -0.644 62.529 63.200 -0.046 0.000 0.785 220 S HN 0.775 nan 8.310 nan 0.000 0.495 221 E N 1.856 121.999 120.200 -0.096 0.000 2.152 221 E HA -0.021 4.329 4.350 0.001 0.000 0.192 221 E C 2.258 178.767 176.600 -0.152 0.000 0.983 221 E CA 0.891 57.232 56.400 -0.099 0.000 0.818 221 E CB -0.345 29.313 29.700 -0.069 0.000 0.758 221 E HN 0.619 nan 8.360 nan 0.000 0.467 222 Q N 0.102 119.789 119.800 -0.188 0.000 2.016 222 Q HA -0.119 4.222 4.340 0.001 0.000 0.200 222 Q C 2.362 178.034 176.000 -0.546 0.000 0.978 222 Q CA 1.960 57.591 55.803 -0.287 0.000 0.833 222 Q CB -0.218 28.370 28.738 -0.250 0.000 0.895 222 Q HN 0.397 nan 8.270 nan 0.000 0.427 223 V N -1.025 118.537 119.914 -0.587 0.000 2.626 223 V HA -0.173 3.947 4.120 0.001 0.000 0.252 223 V C 2.111 177.921 176.094 -0.474 0.000 1.067 223 V CA 1.095 62.904 62.300 -0.818 0.000 1.081 223 V CB -0.725 30.826 31.823 -0.454 0.000 0.686 223 V HN 0.204 nan 8.190 nan 0.000 0.468 224 L N 0.451 121.515 121.223 -0.264 0.000 2.131 224 L HA -0.076 4.265 4.340 0.001 0.000 0.210 224 L C 2.501 179.298 176.870 -0.121 0.000 1.092 224 L CA 1.807 56.566 54.840 -0.135 0.000 0.759 224 L CB -0.824 41.179 42.059 -0.094 0.000 0.903 224 L HN 0.223 nan 8.230 nan 0.000 0.435 225 K N -1.001 119.298 120.400 -0.167 0.000 2.057 225 K HA -0.119 4.202 4.320 0.001 0.000 0.206 225 K C 2.109 178.675 176.600 -0.056 0.000 1.050 225 K CA 1.117 57.341 56.287 -0.105 0.000 0.935 225 K CB -0.610 31.823 32.500 -0.111 0.000 0.715 225 K HN 0.229 nan 8.250 nan 0.000 0.439 226 F N 1.858 121.546 119.950 -0.437 0.000 2.065 226 F HA -0.154 4.380 4.527 0.012 0.000 0.298 226 F C 2.215 177.776 175.800 -0.397 0.000 1.112 226 F CA 1.150 58.710 58.000 -0.734 0.000 1.212 226 F CB -0.995 37.133 39.000 -1.452 0.000 0.975 226 F HN 0.032 nan 8.300 nan 0.000 0.476 227 R N 0.153 120.660 120.500 0.012 0.000 2.355 227 R HA -0.149 4.191 4.340 0.001 0.000 0.219 227 R C 1.628 178.003 176.300 0.125 0.000 1.107 227 R CA 0.837 57.067 56.100 0.216 0.000 1.021 227 R CB -0.346 30.056 30.300 0.170 0.000 0.852 227 R HN 0.306 nan 8.270 nan 0.000 0.475 228 K N -0.244 120.185 120.400 0.049 0.000 2.393 228 K HA 0.075 4.395 4.320 0.001 0.000 0.193 228 K C 0.170 176.778 176.600 0.014 0.000 1.026 228 K CA -0.159 56.141 56.287 0.022 0.000 1.064 228 K CB 0.311 32.804 32.500 -0.011 0.000 0.833 228 K HN -0.082 nan 8.250 nan 0.000 0.521 229 L N 1.500 122.743 121.223 0.033 0.000 2.479 229 L HA 0.014 4.354 4.340 0.001 0.000 0.270 229 L C 0.045 176.905 176.870 -0.016 0.000 1.236 229 L CA 0.792 55.646 54.840 0.023 0.000 0.823 229 L CB 0.066 42.191 42.059 0.109 0.000 1.098 229 L HN 0.170 nan 8.230 nan 0.000 0.500 230 N N 0.380 119.068 118.700 -0.020 0.000 2.269 230 N HA 0.264 5.005 4.740 0.001 0.000 0.304 230 N C 0.145 175.666 175.510 0.018 0.000 1.072 230 N CA -0.671 52.370 53.050 -0.015 0.000 0.802 230 N CB 1.554 40.060 38.487 0.031 0.000 1.348 230 N HN 0.292 nan 8.380 nan 0.000 0.484 231 F N 0.734 120.724 119.950 0.067 0.000 2.187 231 F HA -0.041 4.462 4.527 -0.040 0.000 0.295 231 F C 1.712 177.521 175.800 0.015 0.000 1.091 231 F CA 0.419 58.445 58.000 0.044 0.000 1.308 231 F CB -0.306 38.723 39.000 0.049 0.000 1.030 231 F HN 0.508 nan 8.300 nan 0.000 0.487 232 N N 0.782 119.617 118.700 0.225 0.000 2.326 232 N HA 0.141 4.882 4.740 0.001 0.000 0.239 232 N C 0.464 176.017 175.510 0.072 0.000 1.301 232 N CA 0.429 53.548 53.050 0.116 0.000 0.909 232 N CB 0.522 39.066 38.487 0.094 0.000 1.156 232 N HN 0.127 nan 8.380 nan 0.000 0.462 233 G N -0.902 107.924 108.800 0.043 0.000 2.522 233 G HA2 0.136 4.096 3.960 0.001 0.000 0.304 233 G HA3 0.136 4.096 3.960 0.001 0.000 0.304 233 G C -0.477 174.435 174.900 0.021 0.000 1.210 233 G CA -0.594 44.520 45.100 0.025 0.000 0.960 233 G HN 0.719 nan 8.290 nan 0.000 0.497 234 E N -0.728 119.479 120.200 0.012 0.000 2.413 234 E HA 0.306 4.656 4.350 0.001 0.000 0.263 234 E C 1.432 178.038 176.600 0.010 0.000 1.015 234 E CA 1.109 57.514 56.400 0.009 0.000 0.916 234 E CB 0.243 29.944 29.700 0.002 0.000 0.947 234 E HN 0.945 nan 8.360 nan 0.000 0.440 235 G N 3.571 112.377 108.800 0.011 0.000 2.267 235 G HA2 -0.321 3.639 3.960 0.001 0.000 0.257 235 G HA3 -0.321 3.639 3.960 0.001 0.000 0.257 235 G C 0.137 175.046 174.900 0.014 0.000 0.998 235 G CA 0.624 45.731 45.100 0.010 0.000 0.620 235 G HN 0.607 nan 8.290 nan 0.000 0.529 236 E N 1.261 121.473 120.200 0.019 0.000 2.345 236 E HA 0.448 4.798 4.350 0.001 0.000 0.259 236 E C -2.244 174.374 176.600 0.030 0.000 1.117 236 E CA -1.869 54.545 56.400 0.023 0.000 0.913 236 E CB 0.511 30.227 29.700 0.027 0.000 1.057 236 E HN 0.147 nan 8.360 nan 0.000 0.432 237 P HA -0.070 nan 4.420 nan 0.000 0.267 237 P C -0.882 176.451 177.300 0.055 0.000 1.200 237 P CA 0.336 63.459 63.100 0.040 0.000 0.772 237 P CB 0.390 32.113 31.700 0.038 0.000 0.855 238 E N 2.159 122.392 120.200 0.056 0.000 2.223 238 E HA 0.084 4.435 4.350 0.001 0.000 0.282 238 E C -0.745 175.912 176.600 0.095 0.000 1.046 238 E CA -0.230 56.211 56.400 0.068 0.000 0.857 238 E CB 0.283 30.014 29.700 0.051 0.000 1.055 238 E HN 0.280 nan 8.360 nan 0.000 0.409 239 E N 3.799 124.082 120.200 0.139 0.000 2.155 239 E HA 0.269 4.619 4.350 0.001 0.000 0.264 239 E C -0.804 175.905 176.600 0.182 0.000 0.886 239 E CA -0.433 56.092 56.400 0.208 0.000 0.752 239 E CB 1.358 31.260 29.700 0.337 0.000 1.133 239 E HN 0.489 nan 8.360 nan 0.000 0.414 240 L N 2.978 124.268 121.223 0.111 0.000 2.455 240 L HA 0.209 4.549 4.340 0.001 0.000 0.272 240 L C 0.569 177.290 176.870 -0.248 0.000 1.174 240 L CA -0.041 54.796 54.840 -0.005 0.000 0.869 240 L CB 0.411 42.501 42.059 0.052 0.000 1.130 240 L HN 0.517 nan 8.230 nan 0.000 0.474 241 M N 6.160 125.454 119.600 -0.509 0.000 2.455 241 M HA 0.293 4.774 4.480 0.001 0.000 0.331 241 M C -0.812 175.288 176.300 -0.334 0.000 1.481 241 M CA -0.229 54.401 55.300 -1.117 0.000 1.362 241 M CB -0.155 32.075 32.600 -0.616 0.000 1.564 241 M HN 0.441 nan 8.290 nan 0.000 0.458 242 V N 0.916 120.673 119.914 -0.261 0.000 3.114 242 V HA 0.550 4.671 4.120 0.001 0.000 0.308 242 V C -0.338 175.744 176.094 -0.020 0.000 1.168 242 V CA -1.030 61.264 62.300 -0.009 0.000 1.015 242 V CB 1.929 33.857 31.823 0.176 0.000 1.050 242 V HN 0.729 nan 8.190 nan 0.000 0.433 243 D N 2.114 122.528 120.400 0.023 0.000 2.723 243 D HA -0.150 4.491 4.640 0.001 0.000 0.236 243 D C 0.291 176.396 176.300 -0.325 0.000 1.138 243 D CA 1.379 55.426 54.000 0.078 0.000 0.676 243 D CB -0.865 39.973 40.800 0.065 0.000 1.069 243 D HN 1.054 nan 8.370 nan 0.000 0.430 244 N N 0.497 118.939 118.700 -0.429 0.000 3.052 244 N HA 0.068 4.808 4.740 0.001 0.000 0.302 244 N C -0.010 175.149 175.510 -0.586 0.000 1.332 244 N CA -0.495 51.892 53.050 -1.105 0.000 1.129 244 N CB -0.491 37.586 38.487 -0.684 0.000 1.436 244 N HN 0.465 nan 8.380 nan 0.000 0.536 245 W N -0.584 120.551 121.300 -0.274 0.000 2.864 245 W HA 0.554 5.213 4.660 -0.001 0.000 0.343 245 W C -0.653 176.007 176.519 0.235 0.000 1.109 245 W CA -1.062 56.314 57.345 0.052 0.000 1.192 245 W CB 0.853 30.345 29.460 0.053 0.000 1.426 245 W HN -0.148 nan 8.180 nan 0.000 0.529 246 R N 2.397 123.155 120.500 0.429 0.000 2.474 246 R HA 0.476 4.816 4.340 0.001 0.000 0.295 246 R C -2.329 174.143 176.300 0.287 0.000 0.980 246 R CA -1.535 54.704 56.100 0.231 0.000 0.934 246 R CB 1.566 32.006 30.300 0.233 0.000 1.101 246 R HN 0.100 nan 8.270 nan 0.000 0.469 247 P HA 0.072 nan 4.420 nan 0.000 0.272 247 P C -1.136 176.209 177.300 0.075 0.000 1.230 247 P CA -0.249 62.973 63.100 0.204 0.000 0.788 247 P CB 0.718 32.479 31.700 0.103 0.000 0.949 248 A N 2.129 124.975 122.820 0.044 0.000 2.540 248 A HA 0.122 4.442 4.320 0.001 0.000 0.239 248 A C 0.235 177.796 177.584 -0.039 0.000 1.061 248 A CA 0.235 52.248 52.037 -0.039 0.000 0.758 248 A CB -0.407 18.563 19.000 -0.050 0.000 0.991 248 A HN 0.406 nan 8.150 nan 0.000 0.502 249 Q N 1.589 121.355 119.800 -0.058 0.000 2.215 249 Q HA 0.471 4.812 4.340 0.001 0.000 0.256 249 Q C -2.369 173.601 176.000 -0.050 0.000 0.972 249 Q CA -2.126 53.655 55.803 -0.037 0.000 0.889 249 Q CB 0.685 29.416 28.738 -0.011 0.000 1.281 249 Q HN 0.617 nan 8.270 nan 0.000 0.456 250 P HA -0.019 nan 4.420 nan 0.000 0.268 250 P C 0.466 177.742 177.300 -0.040 0.000 1.204 250 P CA -0.136 62.940 63.100 -0.039 0.000 0.768 250 P CB 0.781 32.465 31.700 -0.027 0.000 0.842 251 L N 4.287 125.474 121.223 -0.060 0.000 2.291 251 L HA -0.090 4.251 4.340 0.001 0.000 0.214 251 L C 0.986 177.844 176.870 -0.019 0.000 1.120 251 L CA 0.977 55.778 54.840 -0.065 0.000 0.799 251 L CB -1.258 40.743 42.059 -0.096 0.000 0.925 251 L HN 0.472 nan 8.230 nan 0.000 0.446 252 K N 1.027 121.419 120.400 -0.013 0.000 4.526 252 K HA -0.322 3.998 4.320 0.001 0.000 0.273 252 K C 0.316 176.924 176.600 0.013 0.000 0.738 252 K CA 0.923 57.210 56.287 0.001 0.000 0.703 252 K CB -2.288 30.215 32.500 0.006 0.000 1.970 252 K HN 0.573 nan 8.250 nan 0.000 0.403 253 N N 0.178 118.884 118.700 0.009 0.000 2.746 253 N HA -0.187 4.553 4.740 0.001 0.000 0.250 253 N C -1.281 174.249 175.510 0.035 0.000 1.055 253 N CA 1.219 54.280 53.050 0.018 0.000 0.699 253 N CB -0.171 38.327 38.487 0.018 0.000 0.919 253 N HN 0.705 nan 8.380 nan 0.000 0.548 254 R N 0.317 120.839 120.500 0.036 0.000 2.854 254 R HA 0.506 4.847 4.340 0.001 0.000 0.271 254 R C -0.684 175.646 176.300 0.049 0.000 0.996 254 R CA -0.753 55.387 56.100 0.066 0.000 0.961 254 R CB 1.688 32.050 30.300 0.104 0.000 1.182 254 R HN 0.330 nan 8.270 nan 0.000 0.479 255 Q N 1.862 121.704 119.800 0.070 0.000 2.337 255 Q HA 0.420 4.761 4.340 0.001 0.000 0.266 255 Q C -1.069 174.987 176.000 0.093 0.000 1.023 255 Q CA -0.675 55.160 55.803 0.053 0.000 0.829 255 Q CB 1.677 30.442 28.738 0.046 0.000 1.306 255 Q HN 0.532 nan 8.270 nan 0.000 0.449 256 I N 4.521 125.130 120.570 0.065 0.000 2.322 256 I HA 0.195 4.366 4.170 0.001 0.000 0.292 256 I C 0.056 176.257 176.117 0.140 0.000 1.060 256 I CA -0.477 60.898 61.300 0.124 0.000 1.309 256 I CB 0.489 38.492 38.000 0.005 0.000 1.415 256 I HN 0.329 nan 8.210 nan 0.000 0.492 257 K N 5.097 125.600 120.400 0.172 0.000 2.154 257 K HA 0.696 5.016 4.320 0.001 0.000 0.264 257 K C -0.308 176.379 176.600 0.146 0.000 1.008 257 K CA -0.443 55.908 56.287 0.108 0.000 0.937 257 K CB 1.822 34.363 32.500 0.068 0.000 1.002 257 K HN 0.644 nan 8.250 nan 0.000 0.469 258 A N 0.528 123.347 122.820 -0.001 0.000 2.355 258 A HA 0.350 4.670 4.320 0.001 0.000 0.324 258 A C 0.641 178.021 177.584 -0.340 0.000 1.117 258 A CA -0.536 51.362 52.037 -0.232 0.000 0.785 258 A CB 0.909 19.584 19.000 -0.541 0.000 1.254 258 A HN 0.685 nan 8.150 nan 0.000 0.453 259 S N 0.306 115.713 115.700 -0.488 0.000 2.593 259 S HA 0.374 4.845 4.470 0.001 0.000 0.217 259 S C 0.173 174.824 174.600 0.085 0.000 0.966 259 S CA 0.287 58.287 58.200 -0.334 0.000 0.914 259 S CB -0.824 61.890 63.200 -0.810 0.000 0.776 259 S HN 1.131 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.948 119.950 -0.003 0.000 2.286 260 F HA 0.000 4.527 4.527 0.001 0.000 0.279 260 F CA 0.000 57.938 58.000 -0.104 0.000 1.383 260 F CB 0.000 38.879 39.000 -0.201 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574