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 1zsb_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAQLHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 0.000 175.365 175.328 0.062 0.000 0.993 4 H CA 0.000 56.064 56.048 0.027 0.000 1.023 4 H CB 0.000 29.794 29.762 0.054 0.000 1.292 5 W N 2.288 123.775 121.300 0.312 0.000 2.215 5 W HA 0.619 5.276 4.660 -0.004 0.000 0.342 5 W C -0.343 176.197 176.519 0.035 0.000 1.237 5 W CA 0.172 57.577 57.345 0.101 0.000 1.283 5 W CB 0.263 29.557 29.460 -0.276 0.000 1.131 5 W HN 0.729 nan 8.180 nan 0.000 0.606 6 G N 0.748 109.757 108.800 0.349 0.000 2.510 6 G HA2 0.349 4.282 3.960 -0.046 0.000 0.277 6 G HA3 0.349 4.282 3.960 -0.046 0.000 0.277 6 G C -1.933 172.990 174.900 0.037 0.000 1.223 6 G CA -0.722 44.381 45.100 0.005 0.000 0.887 6 G HN 0.462 nan 8.290 nan 0.000 0.485 7 Y N 0.798 121.131 120.300 0.056 0.000 2.682 7 Y HA 0.476 4.991 4.550 -0.059 0.000 0.251 7 Y C 1.489 177.339 175.900 -0.083 0.000 1.172 7 Y CA -0.138 57.970 58.100 0.013 0.000 1.186 7 Y CB 1.020 39.483 38.460 0.005 0.000 1.216 7 Y HN 0.665 nan 8.280 nan 0.000 0.540 8 G N -0.063 108.747 108.800 0.016 0.000 2.557 8 G HA2 0.121 4.053 3.960 -0.046 0.000 0.292 8 G HA3 0.121 4.053 3.960 -0.046 0.000 0.292 8 G C 0.875 175.753 174.900 -0.036 0.000 1.237 8 G CA -0.365 44.732 45.100 -0.005 0.000 0.978 8 G HN -0.053 nan 8.290 nan 0.000 0.498 9 K N -0.843 119.501 120.400 -0.093 0.000 2.283 9 K HA -0.046 4.246 4.320 -0.046 0.000 0.202 9 K C 1.877 178.314 176.600 -0.272 0.000 1.048 9 K CA 1.021 57.200 56.287 -0.180 0.000 0.948 9 K CB -0.169 32.172 32.500 -0.266 0.000 0.742 9 K HN 0.652 nan 8.250 nan 0.000 0.458 10 H N -0.560 118.454 119.070 -0.093 0.000 2.563 10 H HA 0.036 4.563 4.556 -0.048 0.000 0.264 10 H C 0.664 175.675 175.328 -0.529 0.000 0.957 10 H CA 0.909 56.777 56.048 -0.300 0.000 1.173 10 H CB 0.353 30.017 29.762 -0.165 0.000 1.420 10 H HN 0.270 nan 8.280 nan 0.000 0.551 11 N N -0.659 117.950 118.700 -0.151 0.000 2.167 11 N HA 0.088 4.801 4.740 -0.046 0.000 0.234 11 N C 0.620 176.270 175.510 0.233 0.000 1.312 11 N CA 0.197 53.261 53.050 0.023 0.000 0.861 11 N CB -0.129 38.410 38.487 0.088 0.000 1.217 11 N HN 0.135 nan 8.380 nan 0.000 0.504 12 G N 1.391 110.253 108.800 0.104 0.000 2.611 12 G HA2 0.270 4.202 3.960 -0.046 0.000 0.273 12 G HA3 0.270 4.202 3.960 -0.046 0.000 0.273 12 G C -1.469 173.107 174.900 -0.541 0.000 1.305 12 G CA -1.011 44.049 45.100 -0.066 0.000 1.010 12 G HN -0.061 nan 8.290 nan 0.000 0.509 13 P HA -0.110 nan 4.420 nan 0.000 0.217 13 P C 1.597 178.443 177.300 -0.757 0.000 1.148 13 P CA 1.015 63.093 63.100 -1.702 0.000 0.834 13 P CB 0.260 31.256 31.700 -1.173 0.000 0.783 14 E N -1.772 118.192 120.200 -0.394 0.000 2.347 14 E HA -0.144 4.178 4.350 -0.046 0.000 0.196 14 E C 1.573 178.100 176.600 -0.121 0.000 1.008 14 E CA 0.957 57.217 56.400 -0.233 0.000 0.852 14 E CB -0.492 29.055 29.700 -0.256 0.000 0.783 14 E HN 0.549 nan 8.360 nan 0.000 0.505 15 H N -2.104 116.969 119.070 0.004 0.000 2.592 15 H HA 0.000 4.530 4.556 -0.044 0.000 0.265 15 H C 1.321 176.783 175.328 0.223 0.000 0.955 15 H CA -0.032 56.092 56.048 0.126 0.000 1.175 15 H CB 0.176 30.011 29.762 0.123 0.000 1.433 15 H HN 0.207 nan 8.280 nan 0.000 0.537 16 W N 1.899 123.323 121.300 0.207 0.000 2.350 16 W HA -0.165 4.468 4.660 -0.046 0.000 0.289 16 W C 2.409 179.035 176.519 0.178 0.000 1.215 16 W CA 1.407 58.870 57.345 0.197 0.000 1.236 16 W CB -1.279 28.234 29.460 0.089 0.000 1.130 16 W HN 0.585 nan 8.180 nan 0.000 0.541 17 H N -0.737 118.514 119.070 0.301 0.000 2.457 17 H HA -0.064 4.464 4.556 -0.046 0.000 0.297 17 H C 1.831 177.231 175.328 0.120 0.000 1.092 17 H CA 1.906 58.065 56.048 0.185 0.000 1.309 17 H CB -0.703 29.117 29.762 0.097 0.000 1.382 17 H HN 0.043 nan 8.280 nan 0.000 0.535 18 K N -0.007 120.073 120.400 -0.533 0.000 2.147 18 K HA -0.106 4.186 4.320 -0.046 0.000 0.205 18 K C 1.059 177.535 176.600 -0.207 0.000 1.049 18 K CA 1.483 57.554 56.287 -0.359 0.000 0.936 18 K CB 0.183 32.491 32.500 -0.321 0.000 0.722 18 K HN 0.465 nan 8.250 nan 0.000 0.446 19 D N -1.042 119.225 120.400 -0.220 0.000 2.388 19 D HA 0.058 4.670 4.640 -0.046 0.000 0.208 19 D C -0.415 175.348 176.300 -0.895 0.000 1.035 19 D CA 0.550 54.229 54.000 -0.535 0.000 0.875 19 D CB 0.574 40.996 40.800 -0.629 0.000 0.984 19 D HN 0.020 nan 8.370 nan 0.000 0.508 20 F N 0.152 120.112 119.950 0.017 0.000 2.691 20 F HA 0.311 4.810 4.527 -0.047 0.000 0.371 20 F C -1.930 173.900 175.800 0.050 0.000 1.159 20 F CA -1.941 56.059 58.000 0.001 0.000 1.174 20 F CB 1.918 40.877 39.000 -0.068 0.000 1.419 20 F HN -0.269 nan 8.300 nan 0.000 0.514 21 P HA -0.191 nan 4.420 nan 0.000 0.218 21 P C 1.990 179.374 177.300 0.140 0.000 1.146 21 P CA 1.284 64.460 63.100 0.127 0.000 0.813 21 P CB 0.403 32.143 31.700 0.067 0.000 0.778 22 I N -1.196 119.457 120.570 0.139 0.000 3.010 22 I HA -0.194 3.948 4.170 -0.046 0.000 0.271 22 I C 1.725 177.917 176.117 0.126 0.000 1.293 22 I CA 0.458 61.826 61.300 0.113 0.000 1.452 22 I CB -0.166 37.889 38.000 0.093 0.000 1.082 22 I HN -0.089 nan 8.210 nan 0.000 0.484 23 A N 0.550 123.476 122.820 0.177 0.000 2.024 23 A HA -0.195 4.098 4.320 -0.046 0.000 0.220 23 A C 1.922 179.579 177.584 0.122 0.000 1.164 23 A CA 1.344 53.492 52.037 0.185 0.000 0.643 23 A CB -0.279 18.893 19.000 0.287 0.000 0.806 23 A HN 0.458 nan 8.150 nan 0.000 0.451 24 K N 0.103 120.564 120.400 0.102 0.000 2.570 24 K HA 0.240 4.532 4.320 -0.046 0.000 0.210 24 K C 0.871 177.501 176.600 0.050 0.000 1.048 24 K CA 0.074 56.391 56.287 0.051 0.000 1.167 24 K CB 0.468 32.984 32.500 0.026 0.000 0.892 24 K HN 0.386 nan 8.250 nan 0.000 0.480 25 G N 0.943 109.782 108.800 0.065 0.000 2.570 25 G HA2 -0.043 3.889 3.960 -0.046 0.000 0.276 25 G HA3 -0.043 3.889 3.960 -0.046 0.000 0.276 25 G C 0.583 175.516 174.900 0.054 0.000 1.346 25 G CA -0.316 44.820 45.100 0.059 0.000 1.034 25 G HN 0.107 nan 8.290 nan 0.000 0.512 26 E N -0.570 119.664 120.200 0.056 0.000 2.385 26 E HA -0.019 4.303 4.350 -0.046 0.000 0.194 26 E C 1.376 178.023 176.600 0.078 0.000 1.013 26 E CA 0.368 56.801 56.400 0.056 0.000 0.866 26 E CB 0.312 30.042 29.700 0.050 0.000 0.832 26 E HN 0.639 nan 8.360 nan 0.000 0.500 27 R N 0.744 121.301 120.500 0.097 0.000 2.782 27 R HA 0.266 4.579 4.340 -0.046 0.000 0.293 27 R C -0.137 176.265 176.300 0.170 0.000 1.333 27 R CA -0.402 55.783 56.100 0.142 0.000 1.479 27 R CB 0.370 30.755 30.300 0.142 0.000 1.306 27 R HN -0.236 nan 8.270 nan 0.000 0.654 28 Q N 0.913 120.798 119.800 0.143 0.000 2.259 28 Q HA 0.375 4.688 4.340 -0.046 0.000 0.246 28 Q C -0.455 175.641 176.000 0.161 0.000 0.920 28 Q CA -0.103 55.785 55.803 0.141 0.000 0.895 28 Q CB 2.099 30.894 28.738 0.096 0.000 1.220 28 Q HN 0.363 nan 8.270 nan 0.000 0.439 29 S N 2.249 118.043 115.700 0.158 0.000 2.600 29 S HA 0.667 5.109 4.470 -0.046 0.000 0.300 29 S C -2.330 172.257 174.600 -0.023 0.000 1.087 29 S CA -1.134 57.106 58.200 0.067 0.000 0.965 29 S CB 2.071 65.322 63.200 0.085 0.000 1.089 29 S HN 0.453 nan 8.310 nan 0.000 0.496 30 P HA 0.522 nan 4.420 nan 0.000 0.293 30 P C -0.965 176.154 177.300 -0.302 0.000 1.304 30 P CA -0.432 62.349 63.100 -0.531 0.000 0.767 30 P CB 0.619 31.820 31.700 -0.832 0.000 1.247 31 V N -4.427 115.289 119.914 -0.329 0.000 3.160 31 V HA 0.570 4.662 4.120 -0.046 0.000 0.310 31 V C -0.912 175.093 176.094 -0.148 0.000 1.181 31 V CA -1.075 61.091 62.300 -0.225 0.000 1.047 31 V CB 1.448 33.045 31.823 -0.376 0.000 1.068 31 V HN 0.436 nan 8.190 nan 0.000 0.441 32 D N 0.570 120.887 120.400 -0.139 0.000 2.264 32 D HA 0.480 5.092 4.640 -0.046 0.000 0.250 32 D C -0.498 175.698 176.300 -0.174 0.000 1.113 32 D CA -0.159 53.773 54.000 -0.113 0.000 0.871 32 D CB 1.075 41.817 40.800 -0.097 0.000 1.167 32 D HN 0.643 nan 8.370 nan 0.000 0.447 33 I N 3.510 123.955 120.570 -0.209 0.000 2.291 33 I HA 0.116 4.258 4.170 -0.046 0.000 0.290 33 I C 0.081 176.001 176.117 -0.327 0.000 1.050 33 I CA -0.516 60.565 61.300 -0.365 0.000 1.245 33 I CB 0.920 38.535 38.000 -0.642 0.000 1.405 33 I HN 0.350 nan 8.210 nan 0.000 0.478 34 D N 5.389 125.650 120.400 -0.231 0.000 2.352 34 D HA 0.010 4.622 4.640 -0.046 0.000 0.245 34 D C 1.461 177.665 176.300 -0.160 0.000 1.224 34 D CA -0.107 53.809 54.000 -0.140 0.000 0.879 34 D CB 1.269 42.032 40.800 -0.062 0.000 1.057 34 D HN 0.659 nan 8.370 nan 0.000 0.491 35 T N 1.305 115.743 114.554 -0.194 0.000 2.977 35 T HA -0.184 4.139 4.350 -0.046 0.000 0.271 35 T C 1.275 175.840 174.700 -0.225 0.000 1.105 35 T CA 1.221 63.214 62.100 -0.178 0.000 1.116 35 T CB -0.340 68.445 68.868 -0.138 0.000 0.878 35 T HN 0.498 nan 8.240 nan 0.000 0.509 36 H N 0.943 120.030 119.070 0.028 0.000 2.547 36 H HA 0.182 4.711 4.556 -0.046 0.000 0.272 36 H C 2.470 177.808 175.328 0.016 0.000 0.971 36 H CA 1.342 57.407 56.048 0.028 0.000 1.245 36 H CB 0.268 30.041 29.762 0.018 0.000 1.440 36 H HN 0.601 nan 8.280 nan 0.000 0.540 37 T N -2.050 112.556 114.554 0.087 0.000 3.069 37 T HA 0.401 4.724 4.350 -0.046 0.000 0.252 37 T C 1.066 175.782 174.700 0.028 0.000 1.053 37 T CA -0.038 62.093 62.100 0.051 0.000 0.964 37 T CB -0.036 68.849 68.868 0.030 0.000 1.005 37 T HN 0.286 nan 8.240 nan 0.000 0.532 38 A N 1.576 124.407 122.820 0.019 0.000 2.477 38 A HA 0.527 4.820 4.320 -0.046 0.000 0.246 38 A C 0.263 177.878 177.584 0.052 0.000 1.078 38 A CA -0.405 51.656 52.037 0.039 0.000 0.770 38 A CB 0.118 19.167 19.000 0.082 0.000 1.011 38 A HN 0.350 nan 8.150 nan 0.000 0.494 39 K N 2.278 122.707 120.400 0.048 0.000 2.267 39 K HA 0.288 4.581 4.320 -0.046 0.000 0.282 39 K C -0.768 175.834 176.600 0.005 0.000 1.078 39 K CA -0.354 55.952 56.287 0.032 0.000 0.903 39 K CB 0.050 32.561 32.500 0.019 0.000 1.111 39 K HN 0.564 nan 8.250 nan 0.000 0.475 40 Y N 3.382 123.622 120.300 -0.100 0.000 2.632 40 Y HA 0.133 4.656 4.550 -0.046 0.000 0.329 40 Y C -0.504 175.339 175.900 -0.095 0.000 1.174 40 Y CA 0.163 58.169 58.100 -0.156 0.000 1.469 40 Y CB 0.512 38.879 38.460 -0.156 0.000 1.242 40 Y HN 0.622 nan 8.280 nan 0.000 0.540 41 D N 9.051 128.945 120.400 -0.843 0.000 2.454 41 D HA 0.265 4.878 4.640 -0.046 0.000 0.247 41 D C -2.180 173.629 176.300 -0.818 0.000 1.129 41 D CA -2.408 51.211 54.000 -0.635 0.000 0.877 41 D CB 1.629 42.258 40.800 -0.285 0.000 1.082 41 D HN 0.389 nan 8.370 nan 0.000 0.537 42 P HA -0.071 nan 4.420 nan 0.000 0.234 42 P C 0.789 177.983 177.300 -0.177 0.000 1.167 42 P CA 0.422 63.279 63.100 -0.405 0.000 0.763 42 P CB 0.210 31.842 31.700 -0.113 0.000 0.835 43 S N -1.751 113.848 115.700 -0.168 0.000 2.593 43 S HA 0.084 4.526 4.470 -0.046 0.000 0.217 43 S C 0.792 175.355 174.600 -0.063 0.000 0.966 43 S CA -0.337 57.813 58.200 -0.084 0.000 0.914 43 S CB -0.689 62.473 63.200 -0.064 0.000 0.776 43 S HN -0.068 nan 8.310 nan 0.000 0.523 44 L N 3.090 124.257 121.223 -0.094 0.000 2.367 44 L HA 0.399 4.711 4.340 -0.046 0.000 0.275 44 L C 0.260 177.141 176.870 0.019 0.000 1.129 44 L CA 0.209 55.036 54.840 -0.021 0.000 0.839 44 L CB 0.533 42.561 42.059 -0.051 0.000 1.133 44 L HN 0.197 nan 8.230 nan 0.000 0.453 45 K N 4.862 125.297 120.400 0.059 0.000 2.102 45 K HA 0.424 4.716 4.320 -0.046 0.000 0.244 45 K C -2.237 174.431 176.600 0.114 0.000 1.021 45 K CA -1.546 54.774 56.287 0.056 0.000 0.913 45 K CB 0.121 32.635 32.500 0.024 0.000 1.062 45 K HN 0.387 nan 8.250 nan 0.000 0.485 46 P HA 0.080 nan 4.420 nan 0.000 0.274 46 P C -0.613 176.715 177.300 0.047 0.000 1.231 46 P CA -0.239 62.922 63.100 0.102 0.000 0.790 46 P CB 0.486 32.211 31.700 0.042 0.000 0.951 47 L N 1.151 122.389 121.223 0.025 0.000 2.439 47 L HA 0.218 4.530 4.340 -0.046 0.000 0.269 47 L C 0.800 177.594 176.870 -0.127 0.000 1.179 47 L CA 0.340 55.099 54.840 -0.134 0.000 0.828 47 L CB 0.565 42.490 42.059 -0.224 0.000 1.106 47 L HN 0.360 nan 8.230 nan 0.000 0.467 48 S N 2.389 117.991 115.700 -0.163 0.000 2.669 48 S HA 0.462 4.904 4.470 -0.046 0.000 0.315 48 S C -0.708 173.759 174.600 -0.222 0.000 1.106 48 S CA -0.638 57.470 58.200 -0.153 0.000 1.107 48 S CB 0.721 63.855 63.200 -0.111 0.000 0.990 48 S HN 0.271 nan 8.310 nan 0.000 0.471 49 V N 5.056 124.804 119.914 -0.277 0.000 2.333 49 V HA 0.451 4.543 4.120 -0.046 0.000 0.274 49 V C -0.107 175.748 176.094 -0.398 0.000 1.028 49 V CA -0.576 61.445 62.300 -0.466 0.000 0.851 49 V CB 1.319 32.776 31.823 -0.611 0.000 1.000 49 V HN 0.850 nan 8.190 nan 0.000 0.456 50 S N 5.235 120.760 115.700 -0.293 0.000 2.516 50 S HA 0.464 4.907 4.470 -0.046 0.000 0.268 50 S C -0.348 174.301 174.600 0.083 0.000 1.251 50 S CA -0.402 57.737 58.200 -0.103 0.000 1.153 50 S CB 0.198 63.374 63.200 -0.040 0.000 1.009 50 S HN 0.646 nan 8.310 nan 0.000 0.479 51 Y N 1.760 122.043 120.300 -0.028 0.000 2.584 51 Y HA 0.138 4.662 4.550 -0.044 0.000 0.254 51 Y C 1.706 177.600 175.900 -0.010 0.000 1.177 51 Y CA -1.570 56.513 58.100 -0.029 0.000 1.216 51 Y CB -0.221 38.215 38.460 -0.040 0.000 1.172 51 Y HN 0.610 nan 8.280 nan 0.000 0.529 52 D N -0.944 119.539 120.400 0.137 0.000 2.310 52 D HA -0.137 4.475 4.640 -0.046 0.000 0.212 52 D C 0.837 177.180 176.300 0.072 0.000 0.965 52 D CA 0.910 54.959 54.000 0.081 0.000 0.879 52 D CB 0.222 41.048 40.800 0.043 0.000 0.921 52 D HN 0.230 nan 8.370 nan 0.000 0.510 53 Q N 0.288 120.136 119.800 0.081 0.000 2.198 53 Q HA 0.332 4.645 4.340 -0.046 0.000 0.209 53 Q C 0.207 176.262 176.000 0.090 0.000 0.848 53 Q CA -0.265 55.581 55.803 0.071 0.000 0.974 53 Q CB 0.950 29.722 28.738 0.057 0.000 1.115 53 Q HN 0.325 nan 8.270 nan 0.000 0.494 54 A N 1.130 124.012 122.820 0.104 0.000 2.565 54 A HA 0.216 4.509 4.320 -0.046 0.000 0.237 54 A C 0.054 177.776 177.584 0.231 0.000 1.053 54 A CA 0.614 52.733 52.037 0.137 0.000 0.755 54 A CB 0.193 19.217 19.000 0.041 0.000 0.980 54 A HN 0.092 nan 8.150 nan 0.000 0.506 55 T N 2.586 117.332 114.554 0.321 0.000 2.934 55 T HA 0.443 4.766 4.350 -0.046 0.000 0.328 55 T C 0.186 174.987 174.700 0.168 0.000 1.068 55 T CA -0.056 62.173 62.100 0.215 0.000 1.018 55 T CB 0.534 69.477 68.868 0.126 0.000 1.009 55 T HN 0.939 nan 8.240 nan 0.000 0.471 56 S N 3.229 118.908 115.700 -0.035 0.000 2.584 56 S HA 0.552 4.994 4.470 -0.046 0.000 0.273 56 S C 0.784 175.249 174.600 -0.225 0.000 1.311 56 S CA -0.806 57.090 58.200 -0.506 0.000 1.034 56 S CB 0.910 63.838 63.200 -0.454 0.000 0.939 56 S HN 0.589 nan 8.310 nan 0.000 0.513 57 L N 0.491 121.574 121.223 -0.233 0.000 2.641 57 L HA 0.498 4.811 4.340 -0.046 0.000 0.207 57 L C 1.101 177.946 176.870 -0.043 0.000 1.049 57 L CA -0.064 54.718 54.840 -0.097 0.000 0.866 57 L CB 0.198 42.215 42.059 -0.070 0.000 1.264 57 L HN 0.722 nan 8.230 nan 0.000 0.483 58 R N -0.004 120.460 120.500 -0.060 0.000 2.710 58 R HA 0.551 4.864 4.340 -0.046 0.000 0.270 58 R C -2.049 174.199 176.300 -0.086 0.000 1.021 58 R CA -0.580 55.508 56.100 -0.020 0.000 0.889 58 R CB 2.782 33.054 30.300 -0.047 0.000 1.243 58 R HN -0.004 nan 8.270 nan 0.000 0.464 59 I N 3.578 124.077 120.570 -0.118 0.000 2.530 59 I HA 0.550 4.692 4.170 -0.046 0.000 0.297 59 I C -1.760 174.266 176.117 -0.151 0.000 1.011 59 I CA -1.083 60.061 61.300 -0.260 0.000 1.107 59 I CB 1.763 39.419 38.000 -0.574 0.000 1.285 59 I HN 0.624 nan 8.210 nan 0.000 0.436 60 L N 7.446 128.609 121.223 -0.100 0.000 2.455 60 L HA 0.530 4.842 4.340 -0.046 0.000 0.264 60 L C -1.605 175.272 176.870 0.010 0.000 0.968 60 L CA -0.362 54.447 54.840 -0.052 0.000 0.827 60 L CB 1.867 43.898 42.059 -0.048 0.000 1.317 60 L HN 0.629 nan 8.230 nan 0.000 0.407 61 N N 2.390 121.092 118.700 0.003 0.000 2.439 61 N HA 0.214 4.927 4.740 -0.046 0.000 0.249 61 N C -0.219 175.300 175.510 0.015 0.000 1.003 61 N CA -0.242 52.834 53.050 0.043 0.000 0.942 61 N CB 0.811 39.303 38.487 0.010 0.000 1.115 61 N HN 0.794 nan 8.380 nan 0.000 0.505 62 N N 2.882 121.599 118.700 0.029 0.000 2.270 62 N HA 0.169 4.881 4.740 -0.046 0.000 0.198 62 N C 1.027 176.468 175.510 -0.115 0.000 1.117 62 N CA 0.294 53.341 53.050 -0.005 0.000 0.845 62 N CB 0.167 38.683 38.487 0.049 0.000 0.980 62 N HN 0.628 nan 8.380 nan 0.000 0.486 63 G N -0.447 108.285 108.800 -0.113 0.000 2.176 63 G HA2 -0.305 3.627 3.960 -0.046 0.000 0.253 63 G HA3 -0.305 3.627 3.960 -0.046 0.000 0.253 63 G C 0.608 175.298 174.900 -0.350 0.000 0.979 63 G CA 0.613 45.569 45.100 -0.239 0.000 0.641 63 G HN 0.549 nan 8.290 nan 0.000 0.530 64 H N -0.751 118.415 119.070 0.159 0.000 2.926 64 H HA 0.644 5.206 4.556 0.009 0.000 0.249 64 H C 1.280 176.765 175.328 0.261 0.000 0.963 64 H CA 1.360 57.567 56.048 0.266 0.000 1.158 64 H CB 0.953 30.802 29.762 0.146 0.000 1.445 64 H HN 1.128 nan 8.280 nan 0.000 0.452 65 A N 0.733 123.684 122.820 0.219 0.000 2.573 65 A HA 0.483 4.776 4.320 -0.046 0.000 0.310 65 A C -1.857 175.858 177.584 0.218 0.000 1.142 65 A CA -0.667 51.448 52.037 0.130 0.000 0.620 65 A CB 0.340 19.323 19.000 -0.027 0.000 1.382 65 A HN 0.102 nan 8.150 nan 0.000 0.545 66 F N 0.079 120.121 119.950 0.154 0.000 2.520 66 F HA 0.784 5.272 4.527 -0.066 0.000 0.322 66 F C -0.612 175.197 175.800 0.016 0.000 1.103 66 F CA -0.830 57.184 58.000 0.024 0.000 0.926 66 F CB 1.358 40.316 39.000 -0.070 0.000 1.154 66 F HN 0.515 nan 8.300 nan 0.000 0.453 67 N N 1.841 120.573 118.700 0.054 0.000 2.314 67 N HA 0.628 5.341 4.740 -0.046 0.000 0.304 67 N C -1.755 173.629 175.510 -0.210 0.000 1.073 67 N CA -1.084 51.910 53.050 -0.093 0.000 0.822 67 N CB 2.847 41.290 38.487 -0.073 0.000 1.280 67 N HN 0.426 nan 8.380 nan 0.000 0.489 68 V N 1.951 121.568 119.914 -0.496 0.000 2.370 68 V HA 0.225 4.318 4.120 -0.046 0.000 0.283 68 V C -0.181 175.649 176.094 -0.440 0.000 1.023 68 V CA -0.491 61.440 62.300 -0.615 0.000 0.857 68 V CB 1.175 32.342 31.823 -1.094 0.000 0.985 68 V HN 0.664 nan 8.190 nan 0.000 0.443 69 E N 3.840 123.849 120.200 -0.317 0.000 2.242 69 E HA 0.631 4.953 4.350 -0.046 0.000 0.275 69 E C -1.390 175.025 176.600 -0.308 0.000 1.002 69 E CA -0.352 55.946 56.400 -0.169 0.000 0.841 69 E CB 1.792 31.427 29.700 -0.109 0.000 1.109 69 E HN 0.488 nan 8.360 nan 0.000 0.394 70 F N 0.437 120.376 119.950 -0.019 0.000 2.579 70 F HA 0.179 4.679 4.527 -0.045 0.000 0.324 70 F C 0.126 175.948 175.800 0.036 0.000 1.058 70 F CA -1.098 56.913 58.000 0.018 0.000 0.944 70 F CB 1.349 40.353 39.000 0.008 0.000 1.245 70 F HN 0.304 nan 8.300 nan 0.000 0.477 71 D N 1.548 122.078 120.400 0.218 0.000 2.344 71 D HA 0.074 4.687 4.640 -0.046 0.000 0.253 71 D C -0.110 176.304 176.300 0.191 0.000 1.255 71 D CA -0.098 53.998 54.000 0.159 0.000 0.894 71 D CB 0.331 41.201 40.800 0.116 0.000 1.067 71 D HN 0.508 nan 8.370 nan 0.000 0.492 72 D N 1.315 121.843 120.400 0.214 0.000 2.643 72 D HA -0.038 4.574 4.640 -0.046 0.000 0.244 72 D C 0.763 177.227 176.300 0.274 0.000 1.257 72 D CA -0.232 53.922 54.000 0.256 0.000 0.831 72 D CB -0.294 40.766 40.800 0.433 0.000 1.043 72 D HN 0.210 nan 8.370 nan 0.000 0.488 73 S N -1.056 114.756 115.700 0.186 0.000 2.489 73 S HA 0.024 4.466 4.470 -0.046 0.000 0.228 73 S C 0.745 175.421 174.600 0.127 0.000 0.995 73 S CA 0.142 58.439 58.200 0.162 0.000 0.934 73 S CB 0.013 63.280 63.200 0.112 0.000 0.771 73 S HN 0.314 nan 8.310 nan 0.000 0.522 74 Q N -0.168 119.690 119.800 0.097 0.000 2.534 74 Q HA 0.314 4.626 4.340 -0.046 0.000 0.290 74 Q C -1.877 174.136 176.000 0.021 0.000 0.991 74 Q CA -0.913 54.922 55.803 0.053 0.000 0.783 74 Q CB 1.142 29.908 28.738 0.047 0.000 1.470 74 Q HN 0.015 nan 8.270 nan 0.000 0.406 75 D N 1.798 122.193 120.400 -0.008 0.000 2.662 75 D HA 0.003 4.615 4.640 -0.046 0.000 0.228 75 D C 0.346 176.650 176.300 0.006 0.000 1.090 75 D CA 0.479 54.462 54.000 -0.028 0.000 1.118 75 D CB 0.156 40.932 40.800 -0.039 0.000 1.129 75 D HN 0.339 nan 8.370 nan 0.000 0.472 76 K N -0.435 119.981 120.400 0.027 0.000 2.308 76 K HA 0.316 4.609 4.320 -0.046 0.000 0.197 76 K C 0.624 177.264 176.600 0.067 0.000 1.049 76 K CA -0.067 56.249 56.287 0.049 0.000 0.991 76 K CB 0.755 33.293 32.500 0.063 0.000 0.836 76 K HN 0.056 nan 8.250 nan 0.000 0.500 77 A N 1.753 124.610 122.820 0.061 0.000 2.466 77 A HA 0.580 4.873 4.320 -0.046 0.000 0.291 77 A C -0.684 177.004 177.584 0.173 0.000 1.234 77 A CA -0.707 51.402 52.037 0.121 0.000 0.752 77 A CB 0.825 19.752 19.000 -0.122 0.000 1.153 77 A HN 0.150 nan 8.150 nan 0.000 0.458 78 V N 0.470 120.508 119.914 0.208 0.000 3.074 78 V HA 0.944 5.037 4.120 -0.046 0.000 0.314 78 V C -1.136 174.999 176.094 0.068 0.000 1.117 78 V CA -1.046 61.338 62.300 0.139 0.000 1.014 78 V CB 1.819 33.653 31.823 0.019 0.000 1.057 78 V HN 0.990 nan 8.190 nan 0.000 0.438 79 L N 2.814 124.027 121.223 -0.016 0.000 2.385 79 L HA 0.873 5.185 4.340 -0.046 0.000 0.273 79 L C -0.378 176.400 176.870 -0.155 0.000 0.990 79 L CA -0.015 54.692 54.840 -0.222 0.000 0.821 79 L CB 1.600 43.299 42.059 -0.600 0.000 1.279 79 L HN 1.102 nan 8.230 nan 0.000 0.412 80 K N 2.954 123.252 120.400 -0.169 0.000 2.507 80 K HA 0.911 5.203 4.320 -0.046 0.000 0.284 80 K C -0.150 176.365 176.600 -0.141 0.000 1.038 80 K CA -0.597 55.624 56.287 -0.110 0.000 0.903 80 K CB 0.978 33.446 32.500 -0.054 0.000 1.531 80 K HN 0.969 nan 8.250 nan 0.000 0.430 81 G N -0.534 108.208 108.800 -0.097 0.000 2.584 81 G HA2 0.155 4.087 3.960 -0.046 0.000 0.229 81 G HA3 0.155 4.087 3.960 -0.046 0.000 0.229 81 G C 0.570 175.404 174.900 -0.111 0.000 1.320 81 G CA 0.544 45.594 45.100 -0.084 0.000 0.891 81 G HN 1.757 nan 8.290 nan 0.000 0.573 82 G N -0.689 108.071 108.800 -0.067 0.000 2.596 82 G HA2 -0.035 3.897 3.960 -0.046 0.000 0.295 82 G HA3 -0.035 3.897 3.960 -0.046 0.000 0.295 82 G C -0.399 174.500 174.900 -0.002 0.000 1.240 82 G CA 1.676 46.750 45.100 -0.043 0.000 0.985 82 G HN 1.584 nan 8.290 nan 0.000 0.555 83 P HA 0.265 nan 4.420 nan 0.000 0.255 83 P C 0.704 177.974 177.300 -0.049 0.000 1.248 83 P CA 0.198 63.293 63.100 -0.008 0.000 0.807 83 P CB 0.044 31.755 31.700 0.018 0.000 1.150 84 L N 0.270 121.432 121.223 -0.101 0.000 2.399 84 L HA 0.394 4.707 4.340 -0.046 0.000 0.266 84 L C 0.350 177.233 176.870 0.021 0.000 1.114 84 L CA -0.218 54.580 54.840 -0.071 0.000 0.804 84 L CB 0.401 42.334 42.059 -0.209 0.000 1.146 84 L HN -0.217 nan 8.230 nan 0.000 0.451 85 D N 1.278 121.739 120.400 0.103 0.000 2.502 85 D HA 0.574 5.187 4.640 -0.046 0.000 0.249 85 D C 0.222 176.573 176.300 0.084 0.000 1.092 85 D CA 0.397 54.435 54.000 0.065 0.000 0.839 85 D CB 2.127 42.950 40.800 0.038 0.000 1.264 85 D HN 0.765 nan 8.370 nan 0.000 0.511 86 G N 1.665 110.477 108.800 0.020 0.000 2.728 86 G HA2 -0.144 3.788 3.960 -0.046 0.000 0.294 86 G HA3 -0.144 3.788 3.960 -0.046 0.000 0.294 86 G C -0.528 174.374 174.900 0.003 0.000 1.342 86 G CA -0.811 44.264 45.100 -0.043 0.000 0.866 86 G HN 0.449 nan 8.290 nan 0.000 0.534 87 T N 0.615 115.108 114.554 -0.102 0.000 2.829 87 T HA 0.627 4.950 4.350 -0.046 0.000 0.282 87 T C -1.004 173.586 174.700 -0.184 0.000 0.990 87 T CA 0.018 62.075 62.100 -0.073 0.000 1.028 87 T CB 1.316 70.112 68.868 -0.120 0.000 0.951 87 T HN 0.505 nan 8.240 nan 0.000 0.460 88 Y N 1.483 121.679 120.300 -0.174 0.000 2.350 88 Y HA 0.463 4.984 4.550 -0.047 0.000 0.338 88 Y C 0.761 176.563 175.900 -0.163 0.000 0.961 88 Y CA -1.039 56.954 58.100 -0.177 0.000 1.100 88 Y CB 1.316 39.700 38.460 -0.127 0.000 1.179 88 Y HN 0.352 nan 8.280 nan 0.000 0.454 89 R N 2.527 122.853 120.500 -0.290 0.000 2.349 89 R HA 0.381 4.694 4.340 -0.046 0.000 0.299 89 R C -0.959 175.274 176.300 -0.113 0.000 1.027 89 R CA -1.141 54.788 56.100 -0.286 0.000 0.958 89 R CB 1.229 31.132 30.300 -0.662 0.000 1.047 89 R HN 0.542 nan 8.270 nan 0.000 0.468 90 L N 4.147 125.334 121.223 -0.059 0.000 2.410 90 L HA 0.111 4.423 4.340 -0.046 0.000 0.273 90 L C 0.546 177.370 176.870 -0.077 0.000 1.144 90 L CA 0.803 55.463 54.840 -0.300 0.000 0.863 90 L CB 0.603 42.335 42.059 -0.544 0.000 1.140 90 L HN 0.794 nan 8.230 nan 0.000 0.463 91 I N 2.735 123.327 120.570 0.038 0.000 3.718 91 I HA 0.198 4.340 4.170 -0.046 0.000 0.297 91 I C -0.174 176.046 176.117 0.172 0.000 1.220 91 I CA 0.100 61.517 61.300 0.196 0.000 1.381 91 I CB 0.229 38.409 38.000 0.300 0.000 1.238 91 I HN 0.887 nan 8.210 nan 0.000 0.448 92 Q N 0.390 120.260 119.800 0.116 0.000 2.702 92 Q HA 0.355 4.668 4.340 -0.046 0.000 0.289 92 Q C -1.427 174.666 176.000 0.154 0.000 0.923 92 Q CA -0.877 55.023 55.803 0.162 0.000 0.787 92 Q CB 1.362 30.128 28.738 0.046 0.000 1.476 92 Q HN 0.148 nan 8.270 nan 0.000 0.402 93 F N -0.932 119.099 119.950 0.135 0.000 2.576 93 F HA 0.888 5.391 4.527 -0.039 0.000 0.313 93 F C -0.916 174.829 175.800 -0.092 0.000 1.078 93 F CA -0.596 57.372 58.000 -0.053 0.000 0.921 93 F CB 1.881 40.818 39.000 -0.104 0.000 1.232 93 F HN 0.842 nan 8.300 nan 0.000 0.459 94 H N -0.232 118.856 119.070 0.030 0.000 2.966 94 H HA 0.651 5.183 4.556 -0.040 0.000 0.330 94 H C -2.238 172.884 175.328 -0.345 0.000 1.292 94 H CA -1.155 54.768 56.048 -0.209 0.000 1.127 94 H CB 1.895 31.560 29.762 -0.161 0.000 1.863 94 H HN 0.669 nan 8.280 nan 0.000 0.543 95 F N -0.258 119.590 119.950 -0.171 0.000 2.611 95 F HA 0.481 4.976 4.527 -0.053 0.000 0.324 95 F C 0.108 175.893 175.800 -0.025 0.000 1.061 95 F CA -0.665 57.330 58.000 -0.009 0.000 0.954 95 F CB 1.967 41.050 39.000 0.138 0.000 1.301 95 F HN 0.424 nan 8.300 nan 0.000 0.482 96 H N 0.135 119.528 119.070 0.537 0.000 2.667 96 H HA 0.341 4.872 4.556 -0.041 0.000 0.353 96 H C -1.522 174.135 175.328 0.548 0.000 1.072 96 H CA -0.918 55.329 56.048 0.331 0.000 1.214 96 H CB 2.066 31.981 29.762 0.256 0.000 1.600 96 H HN 0.810 nan 8.280 nan 0.000 0.527 97 W N 1.633 123.179 121.300 0.410 0.000 3.042 97 W HA 0.705 5.327 4.660 -0.063 0.000 0.342 97 W C -0.773 175.951 176.519 0.341 0.000 1.240 97 W CA -1.323 56.224 57.345 0.336 0.000 1.166 97 W CB 0.556 30.244 29.460 0.379 0.000 1.469 97 W HN 0.690 nan 8.180 nan 0.000 0.579 98 G N -0.289 108.806 108.800 0.493 0.000 2.667 98 G HA2 0.432 4.364 3.960 -0.046 0.000 0.310 98 G HA3 0.432 4.364 3.960 -0.046 0.000 0.310 98 G C 0.177 175.312 174.900 0.393 0.000 1.259 98 G CA -0.438 44.900 45.100 0.397 0.000 1.019 98 G HN 0.913 nan 8.290 nan 0.000 0.496 99 S N -1.415 114.472 115.700 0.311 0.000 2.501 99 S HA 0.268 4.710 4.470 -0.046 0.000 0.220 99 S C 0.536 175.242 174.600 0.177 0.000 0.997 99 S CA 0.236 58.580 58.200 0.241 0.000 0.919 99 S CB -0.081 63.241 63.200 0.203 0.000 0.778 99 S HN 0.191 nan 8.310 nan 0.000 0.523 100 L N 1.403 122.721 121.223 0.159 0.000 2.359 100 L HA 0.516 4.828 4.340 -0.046 0.000 0.256 100 L C 0.054 176.972 176.870 0.080 0.000 1.026 100 L CA -0.430 54.470 54.840 0.100 0.000 0.828 100 L CB 1.388 43.496 42.059 0.082 0.000 1.406 100 L HN -0.074 nan 8.230 nan 0.000 0.413 101 D N 1.024 121.451 120.400 0.045 0.000 2.310 101 D HA -0.050 4.563 4.640 -0.046 0.000 0.212 101 D C 1.610 177.910 176.300 0.000 0.000 0.965 101 D CA 1.149 55.165 54.000 0.027 0.000 0.879 101 D CB 0.284 41.089 40.800 0.009 0.000 0.921 101 D HN 0.814 nan 8.370 nan 0.000 0.510 102 G N -0.052 108.741 108.800 -0.012 0.000 3.088 102 G HA2 0.009 3.942 3.960 -0.046 0.000 0.212 102 G HA3 0.009 3.942 3.960 -0.046 0.000 0.212 102 G C 0.420 175.262 174.900 -0.097 0.000 1.173 102 G CA -0.089 44.977 45.100 -0.056 0.000 0.779 102 G HN 0.339 nan 8.290 nan 0.000 0.540 103 Q N -3.164 116.582 119.800 -0.089 0.000 2.534 103 Q HA 0.620 4.933 4.340 -0.046 0.000 0.290 103 Q C 0.100 175.950 176.000 -0.251 0.000 0.991 103 Q CA -0.544 55.111 55.803 -0.247 0.000 0.783 103 Q CB 1.625 30.266 28.738 -0.162 0.000 1.470 103 Q HN 0.344 nan 8.270 nan 0.000 0.406 104 G N 0.561 108.970 108.800 -0.652 0.000 3.211 104 G HA2 -0.162 3.770 3.960 -0.046 0.000 0.202 104 G HA3 -0.162 3.770 3.960 -0.046 0.000 0.202 104 G C 0.080 174.840 174.900 -0.234 0.000 1.035 104 G CA 0.093 44.973 45.100 -0.366 0.000 0.846 104 G HN 1.090 nan 8.290 nan 0.000 0.464 105 S N 0.456 116.070 115.700 -0.145 0.000 2.614 105 S HA 0.612 5.054 4.470 -0.046 0.000 0.265 105 S C 0.822 175.432 174.600 0.017 0.000 1.303 105 S CA 0.554 58.832 58.200 0.131 0.000 1.000 105 S CB 2.028 65.473 63.200 0.408 0.000 0.935 105 S HN 0.358 nan 8.310 nan 0.000 0.551 106 E N 0.372 120.669 120.200 0.162 0.000 2.110 106 E HA 0.049 4.372 4.350 -0.046 0.000 0.193 106 E C -0.083 176.497 176.600 -0.033 0.000 0.950 106 E CA 0.420 56.864 56.400 0.072 0.000 0.840 106 E CB -0.166 29.526 29.700 -0.013 0.000 0.809 106 E HN 0.753 nan 8.360 nan 0.000 0.465 107 H N 0.667 119.852 119.070 0.191 0.000 2.607 107 H HA 0.157 4.686 4.556 -0.046 0.000 0.367 107 H C 0.039 175.529 175.328 0.270 0.000 1.181 107 H CA 0.505 56.674 56.048 0.201 0.000 1.402 107 H CB 0.986 30.908 29.762 0.268 0.000 1.474 107 H HN 0.012 nan 8.280 nan 0.000 0.596 108 T N -1.153 113.525 114.554 0.206 0.000 2.906 108 T HA 0.581 4.903 4.350 -0.046 0.000 0.295 108 T C -1.019 173.654 174.700 -0.045 0.000 1.061 108 T CA -1.030 61.080 62.100 0.018 0.000 1.000 108 T CB 1.161 69.995 68.868 -0.057 0.000 1.103 108 T HN 0.274 nan 8.240 nan 0.000 0.486 109 V N 2.413 122.243 119.914 -0.138 0.000 2.350 109 V HA 0.375 4.467 4.120 -0.046 0.000 0.285 109 V C -0.416 175.596 176.094 -0.136 0.000 1.014 109 V CA -0.644 61.553 62.300 -0.172 0.000 0.831 109 V CB 0.644 32.398 31.823 -0.115 0.000 1.000 109 V HN 1.118 nan 8.190 nan 0.000 0.433 110 D N 4.638 124.959 120.400 -0.131 0.000 2.708 110 D HA -0.176 4.436 4.640 -0.046 0.000 0.236 110 D C 1.038 177.292 176.300 -0.076 0.000 1.146 110 D CA 0.948 54.901 54.000 -0.077 0.000 0.662 110 D CB -0.474 40.303 40.800 -0.038 0.000 1.059 110 D HN 0.847 nan 8.370 nan 0.000 0.428 111 K N -2.771 117.575 120.400 -0.090 0.000 3.547 111 K HA -0.264 4.029 4.320 -0.046 0.000 0.309 111 K C 0.562 177.088 176.600 -0.122 0.000 1.324 111 K CA 1.368 57.602 56.287 -0.087 0.000 0.988 111 K CB -1.384 31.078 32.500 -0.063 0.000 1.261 111 K HN 0.594 nan 8.250 nan 0.000 0.444 112 K N 2.423 122.725 120.400 -0.163 0.000 2.297 112 K HA 0.166 4.458 4.320 -0.046 0.000 0.286 112 K C -0.395 176.015 176.600 -0.316 0.000 1.053 112 K CA -0.079 56.056 56.287 -0.253 0.000 0.940 112 K CB 0.607 32.921 32.500 -0.311 0.000 1.019 112 K HN -0.025 nan 8.250 nan 0.000 0.475 113 K N 3.252 123.462 120.400 -0.318 0.000 2.130 113 K HA 0.212 4.505 4.320 -0.046 0.000 0.268 113 K C -0.887 175.492 176.600 -0.369 0.000 0.983 113 K CA -0.642 55.475 56.287 -0.283 0.000 0.893 113 K CB 0.940 33.271 32.500 -0.280 0.000 1.066 113 K HN 0.403 nan 8.250 nan 0.000 0.450 114 Y N -0.367 119.827 120.300 -0.178 0.000 2.545 114 Y HA 0.239 4.761 4.550 -0.047 0.000 0.324 114 Y C 1.296 177.180 175.900 -0.026 0.000 1.220 114 Y CA -0.303 57.747 58.100 -0.082 0.000 1.290 114 Y CB 1.223 39.681 38.460 -0.004 0.000 1.355 114 Y HN 0.731 nan 8.280 nan 0.000 0.516 115 A N 0.636 123.586 122.820 0.216 0.000 2.015 115 A HA 0.391 4.683 4.320 -0.046 0.000 0.219 115 A C 0.722 178.438 177.584 0.221 0.000 1.163 115 A CA 1.593 53.718 52.037 0.146 0.000 0.646 115 A CB -0.523 18.541 19.000 0.106 0.000 0.806 115 A HN 0.744 nan 8.150 nan 0.000 0.448 116 A N -2.087 120.915 122.820 0.304 0.000 2.564 116 A HA 0.672 4.964 4.320 -0.046 0.000 0.291 116 A C -1.081 176.759 177.584 0.426 0.000 1.102 116 A CA -0.297 51.985 52.037 0.408 0.000 0.660 116 A CB 0.681 19.957 19.000 0.460 0.000 1.283 116 A HN 0.274 nan 8.150 nan 0.000 0.430 117 Q N 0.140 120.208 119.800 0.447 0.000 2.271 117 Q HA 0.557 4.870 4.340 -0.046 0.000 0.268 117 Q C -2.140 173.959 176.000 0.165 0.000 1.021 117 Q CA -0.697 55.279 55.803 0.288 0.000 0.802 117 Q CB 1.921 30.800 28.738 0.236 0.000 1.282 117 Q HN 0.959 nan 8.270 nan 0.000 0.431 118 L N 4.334 125.592 121.223 0.058 0.000 2.275 118 L HA 0.445 4.757 4.340 -0.046 0.000 0.288 118 L C -1.548 175.247 176.870 -0.124 0.000 1.046 118 L CA 0.195 54.881 54.840 -0.256 0.000 0.805 118 L CB 0.907 42.794 42.059 -0.288 0.000 1.193 118 L HN 0.708 nan 8.230 nan 0.000 0.426 119 H N 5.634 124.552 119.070 -0.254 0.000 2.587 119 H HA 0.457 4.984 4.556 -0.047 0.000 0.325 119 H C -0.976 174.225 175.328 -0.212 0.000 1.012 119 H CA -0.859 55.089 56.048 -0.167 0.000 1.213 119 H CB 1.393 31.060 29.762 -0.158 0.000 1.431 119 H HN 0.507 nan 8.280 nan 0.000 0.492 120 L N 4.744 126.004 121.223 0.063 0.000 2.264 120 L HA 0.237 4.549 4.340 -0.046 0.000 0.287 120 L C -0.472 176.400 176.870 0.003 0.000 1.039 120 L CA -0.665 54.197 54.840 0.038 0.000 0.829 120 L CB 0.992 43.114 42.059 0.106 0.000 1.211 120 L HN 0.385 nan 8.230 nan 0.000 0.427 121 V N 2.727 122.616 119.914 -0.043 0.000 2.432 121 V HA 0.297 4.389 4.120 -0.046 0.000 0.275 121 V C -0.379 175.688 176.094 -0.046 0.000 1.043 121 V CA -0.582 61.749 62.300 0.052 0.000 0.925 121 V CB 0.619 32.560 31.823 0.195 0.000 0.985 121 V HN 0.601 nan 8.190 nan 0.000 0.466 122 H N 3.602 122.772 119.070 0.166 0.000 2.637 122 H HA 0.621 5.151 4.556 -0.044 0.000 0.363 122 H C -0.666 174.896 175.328 0.390 0.000 1.131 122 H CA -0.674 55.498 56.048 0.207 0.000 1.183 122 H CB 1.527 31.358 29.762 0.115 0.000 1.637 122 H HN 0.795 nan 8.280 nan 0.000 0.531 123 W N 1.490 123.024 121.300 0.390 0.000 2.666 123 W HA 0.417 5.049 4.660 -0.046 0.000 0.334 123 W C -0.658 175.878 176.519 0.030 0.000 1.051 123 W CA -0.945 56.551 57.345 0.252 0.000 1.224 123 W CB 0.896 30.491 29.460 0.225 0.000 1.405 123 W HN 0.463 nan 8.180 nan 0.000 0.513 124 N N 3.381 122.046 118.700 -0.058 0.000 2.427 124 N HA -0.015 4.697 4.740 -0.046 0.000 0.269 124 N C 0.667 176.062 175.510 -0.192 0.000 1.235 124 N CA 0.565 53.232 53.050 -0.639 0.000 0.934 124 N CB 0.785 38.941 38.487 -0.551 0.000 1.121 124 N HN 0.544 nan 8.380 nan 0.000 0.480 128 Y N 1.717 122.066 120.300 0.081 0.000 2.466 128 Y HA 0.345 4.867 4.550 -0.046 0.000 0.272 128 Y C 1.861 177.821 175.900 0.100 0.000 1.169 128 Y CA 0.669 58.813 58.100 0.074 0.000 1.285 128 Y CB 0.914 39.398 38.460 0.041 0.000 1.078 128 Y HN 0.473 nan 8.280 nan 0.000 0.523 129 G N 0.700 109.690 108.800 0.317 0.000 2.779 129 G HA2 -0.366 3.567 3.960 -0.046 0.000 0.230 129 G HA3 -0.366 3.567 3.960 -0.046 0.000 0.230 129 G C -0.031 174.940 174.900 0.118 0.000 1.243 129 G CA 0.780 46.029 45.100 0.248 0.000 0.769 129 G HN 0.523 nan 8.290 nan 0.000 0.516 130 D N -2.095 118.180 120.400 -0.208 0.000 2.583 130 D HA 0.578 5.190 4.640 -0.046 0.000 0.248 130 D C 0.576 176.317 176.300 -0.931 0.000 1.209 130 D CA -0.355 53.208 54.000 -0.728 0.000 0.848 130 D CB 0.139 40.749 40.800 -0.316 0.000 1.431 130 D HN 0.220 nan 8.370 nan 0.000 0.436 131 F N 1.034 120.185 119.950 -1.331 0.000 2.126 131 F HA 0.027 4.529 4.527 -0.041 0.000 0.299 131 F C 2.194 177.762 175.800 -0.387 0.000 1.096 131 F CA 2.448 59.908 58.000 -0.901 0.000 1.255 131 F CB -0.380 38.181 39.000 -0.730 0.000 0.997 131 F HN 0.542 nan 8.300 nan 0.000 0.479 132 G N 0.230 108.904 108.800 -0.209 0.000 2.450 132 G HA2 -0.230 3.702 3.960 -0.046 0.000 0.220 132 G HA3 -0.230 3.702 3.960 -0.046 0.000 0.220 132 G C 1.724 176.486 174.900 -0.230 0.000 1.130 132 G CA 0.763 45.765 45.100 -0.164 0.000 0.760 132 G HN 0.225 nan 8.290 nan 0.000 0.557 133 K N 0.728 120.991 120.400 -0.229 0.000 2.137 133 K HA 0.222 4.515 4.320 -0.046 0.000 0.202 133 K C 2.859 179.271 176.600 -0.313 0.000 1.052 133 K CA 0.915 57.083 56.287 -0.199 0.000 0.961 133 K CB -0.674 31.771 32.500 -0.092 0.000 0.741 133 K HN 0.229 nan 8.250 nan 0.000 0.452 134 A N 1.896 124.536 122.820 -0.301 0.000 1.940 134 A HA -0.139 4.153 4.320 -0.046 0.000 0.219 134 A C 2.298 179.644 177.584 -0.397 0.000 1.176 134 A CA 1.992 53.843 52.037 -0.309 0.000 0.631 134 A CB -0.895 18.109 19.000 0.006 0.000 0.814 134 A HN 0.160 nan 8.150 nan 0.000 0.446 135 V N -2.688 116.937 119.914 -0.482 0.000 3.078 135 V HA -0.177 3.915 4.120 -0.046 0.000 0.265 135 V C 1.564 177.499 176.094 -0.266 0.000 1.122 135 V CA 1.938 64.003 62.300 -0.392 0.000 1.141 135 V CB -1.065 30.505 31.823 -0.422 0.000 0.735 135 V HN 0.636 nan 8.190 nan 0.000 0.498 136 Q N 0.142 119.772 119.800 -0.284 0.000 2.320 136 Q HA 0.209 4.521 4.340 -0.046 0.000 0.201 136 Q C -0.004 175.847 176.000 -0.249 0.000 0.910 136 Q CA 0.085 55.755 55.803 -0.223 0.000 0.946 136 Q CB 0.289 28.909 28.738 -0.196 0.000 1.062 136 Q HN 0.668 nan 8.270 nan 0.000 0.503 137 Q N 0.057 119.662 119.800 -0.326 0.000 2.348 137 Q HA 0.224 4.536 4.340 -0.046 0.000 0.271 137 Q C -1.974 173.939 176.000 -0.146 0.000 1.067 137 Q CA -2.250 53.367 55.803 -0.311 0.000 0.839 137 Q CB 1.215 29.546 28.738 -0.679 0.000 1.354 137 Q HN -0.106 nan 8.270 nan 0.000 0.447 138 P HA -0.133 nan 4.420 nan 0.000 0.220 138 P C 0.081 177.402 177.300 0.035 0.000 1.148 138 P CA 1.329 64.427 63.100 -0.004 0.000 0.803 138 P CB 0.388 32.098 31.700 0.017 0.000 0.782 139 D N -1.407 119.044 120.400 0.084 0.000 2.670 139 D HA 0.147 4.759 4.640 -0.046 0.000 0.255 139 D C 1.538 178.008 176.300 0.282 0.000 1.286 139 D CA -0.505 53.602 54.000 0.178 0.000 0.830 139 D CB -0.831 40.094 40.800 0.209 0.000 1.065 139 D HN 0.006 nan 8.370 nan 0.000 0.486 140 G N 0.341 109.222 108.800 0.136 0.000 2.394 140 G HA2 0.097 4.029 3.960 -0.046 0.000 0.215 140 G HA3 0.097 4.029 3.960 -0.046 0.000 0.215 140 G C 0.691 175.746 174.900 0.258 0.000 1.165 140 G CA 0.333 45.510 45.100 0.130 0.000 0.784 140 G HN 0.284 nan 8.290 nan 0.000 0.535 141 L N -0.299 121.045 121.223 0.202 0.000 2.323 141 L HA 0.750 5.062 4.340 -0.046 0.000 0.265 141 L C -0.614 176.294 176.870 0.063 0.000 1.012 141 L CA -1.138 53.837 54.840 0.226 0.000 0.820 141 L CB 2.386 44.472 42.059 0.045 0.000 1.334 141 L HN 0.065 nan 8.230 nan 0.000 0.427 142 A N 1.746 124.537 122.820 -0.048 0.000 2.357 142 A HA 0.707 4.999 4.320 -0.046 0.000 0.295 142 A C -1.063 176.367 177.584 -0.257 0.000 1.121 142 A CA -0.419 51.368 52.037 -0.417 0.000 0.742 142 A CB 1.419 19.868 19.000 -0.918 0.000 1.181 142 A HN 0.337 nan 8.150 nan 0.000 0.454 143 V N 3.338 122.963 119.914 -0.481 0.000 2.384 143 V HA 0.379 4.471 4.120 -0.046 0.000 0.287 143 V C -0.434 175.488 176.094 -0.286 0.000 1.020 143 V CA -0.576 61.461 62.300 -0.440 0.000 0.850 143 V CB 1.366 32.568 31.823 -1.035 0.000 0.987 143 V HN 0.798 nan 8.190 nan 0.000 0.436 144 L N 5.058 126.259 121.223 -0.036 0.000 2.260 144 L HA 0.755 5.067 4.340 -0.046 0.000 0.289 144 L C 0.616 177.559 176.870 0.121 0.000 1.057 144 L CA 0.423 55.272 54.840 0.014 0.000 0.811 144 L CB 0.748 42.841 42.059 0.056 0.000 1.184 144 L HN 0.733 nan 8.230 nan 0.000 0.429 145 G N 6.418 115.314 108.800 0.161 0.000 2.372 145 G HA2 0.633 4.566 3.960 -0.046 0.000 0.323 145 G HA3 0.633 4.566 3.960 -0.046 0.000 0.323 145 G C -0.923 173.939 174.900 -0.065 0.000 1.152 145 G CA -0.423 44.800 45.100 0.205 0.000 0.906 145 G HN 0.572 nan 8.290 nan 0.000 0.460 146 I N 1.815 122.331 120.570 -0.090 0.000 2.466 146 I HA 0.314 4.457 4.170 -0.046 0.000 0.289 146 I C -0.785 175.240 176.117 -0.154 0.000 1.026 146 I CA -0.664 60.550 61.300 -0.142 0.000 1.078 146 I CB 1.997 39.981 38.000 -0.026 0.000 1.249 146 I HN 0.245 nan 8.210 nan 0.000 0.429 147 F N 5.994 125.916 119.950 -0.048 0.000 2.389 147 F HA 0.392 4.892 4.527 -0.047 0.000 0.337 147 F C -0.042 175.687 175.800 -0.118 0.000 1.112 147 F CA -0.385 57.493 58.000 -0.203 0.000 1.192 147 F CB 0.624 39.126 39.000 -0.831 0.000 1.185 147 F HN 0.156 nan 8.300 nan 0.000 0.552 148 L N 3.195 124.552 121.223 0.223 0.000 2.333 148 L HA 0.443 4.755 4.340 -0.046 0.000 0.280 148 L C -0.412 176.606 176.870 0.248 0.000 1.004 148 L CA -0.742 54.220 54.840 0.203 0.000 0.820 148 L CB 1.748 43.938 42.059 0.218 0.000 1.247 148 L HN 0.591 nan 8.230 nan 0.000 0.416 149 K N 2.045 122.573 120.400 0.214 0.000 2.267 149 K HA 0.788 5.081 4.320 -0.046 0.000 0.246 149 K C -1.114 175.548 176.600 0.104 0.000 0.954 149 K CA -0.913 55.510 56.287 0.228 0.000 0.824 149 K CB 2.030 34.701 32.500 0.285 0.000 1.167 149 K HN 0.157 nan 8.250 nan 0.000 0.431 150 V N 2.145 122.097 119.914 0.063 0.000 2.508 150 V HA 0.416 4.509 4.120 -0.046 0.000 0.281 150 V C 0.637 176.741 176.094 0.018 0.000 1.041 150 V CA 0.826 63.135 62.300 0.015 0.000 1.016 150 V CB 0.293 32.114 31.823 -0.004 0.000 0.984 150 V HN 1.100 nan 8.190 nan 0.000 0.478 151 G N 3.738 112.543 108.800 0.008 0.000 3.218 151 G HA2 0.317 4.249 3.960 -0.046 0.000 0.143 151 G HA3 0.317 4.249 3.960 -0.046 0.000 0.143 151 G C -0.145 174.756 174.900 0.002 0.000 1.220 151 G CA 0.300 45.406 45.100 0.010 0.000 1.382 151 G HN 0.801 nan 8.290 nan 0.000 0.682 152 S N 0.401 116.106 115.700 0.008 0.000 2.617 152 S HA 0.702 5.145 4.470 -0.046 0.000 0.269 152 S C 0.499 175.100 174.600 0.002 0.000 1.292 152 S CA 0.368 58.571 58.200 0.004 0.000 1.010 152 S CB 1.442 64.648 63.200 0.009 0.000 0.944 152 S HN 1.724 nan 8.310 nan 0.000 0.536 153 A N 1.045 123.864 122.820 -0.001 0.000 2.445 153 A HA 0.430 4.722 4.320 -0.046 0.000 0.242 153 A C 0.264 177.859 177.584 0.018 0.000 1.075 153 A CA -0.315 51.721 52.037 -0.000 0.000 0.777 153 A CB -0.153 18.847 19.000 0.000 0.000 1.013 153 A HN 0.762 nan 8.150 nan 0.000 0.493 154 K N 3.089 123.506 120.400 0.028 0.000 2.268 154 K HA 0.441 4.733 4.320 -0.046 0.000 0.276 154 K C -2.249 174.393 176.600 0.071 0.000 1.080 154 K CA -2.129 54.192 56.287 0.055 0.000 0.910 154 K CB 1.029 33.576 32.500 0.078 0.000 1.163 154 K HN 0.297 nan 8.250 nan 0.000 0.465 155 P HA -0.141 nan 4.420 nan 0.000 0.215 155 P C 0.845 178.209 177.300 0.107 0.000 1.157 155 P CA 1.304 64.445 63.100 0.069 0.000 0.874 155 P CB 0.221 31.950 31.700 0.048 0.000 0.790 156 G N -1.059 107.811 108.800 0.116 0.000 2.708 156 G HA2 -0.155 3.778 3.960 -0.046 0.000 0.210 156 G HA3 -0.155 3.778 3.960 -0.046 0.000 0.210 156 G C 1.206 176.305 174.900 0.332 0.000 1.141 156 G CA 0.146 45.344 45.100 0.163 0.000 0.788 156 G HN 0.244 nan 8.290 nan 0.000 0.531 157 L N -0.717 120.679 121.223 0.288 0.000 2.590 157 L HA 0.369 4.681 4.340 -0.046 0.000 0.227 157 L C 2.368 179.404 176.870 0.276 0.000 1.099 157 L CA 0.706 55.751 54.840 0.342 0.000 0.872 157 L CB 0.269 42.474 42.059 0.244 0.000 1.088 157 L HN 0.132 nan 8.230 nan 0.000 0.479 158 Q N 0.554 120.481 119.800 0.212 0.000 2.135 158 Q HA -0.265 4.047 4.340 -0.046 0.000 0.204 158 Q C 2.205 178.318 176.000 0.189 0.000 0.981 158 Q CA 2.070 57.965 55.803 0.153 0.000 0.856 158 Q CB -0.195 28.606 28.738 0.106 0.000 0.902 158 Q HN 0.525 nan 8.270 nan 0.000 0.425 159 K N -0.958 119.616 120.400 0.291 0.000 2.063 159 K HA -0.140 4.152 4.320 -0.046 0.000 0.208 159 K C 1.747 178.568 176.600 0.369 0.000 1.048 159 K CA 1.534 58.026 56.287 0.341 0.000 0.928 159 K CB -0.037 32.743 32.500 0.468 0.000 0.713 159 K HN 0.148 nan 8.250 nan 0.000 0.442 160 V N 0.536 120.638 119.914 0.314 0.000 2.307 160 V HA -0.211 3.881 4.120 -0.046 0.000 0.245 160 V C 2.320 178.368 176.094 -0.077 0.000 1.045 160 V CA 1.477 63.795 62.300 0.030 0.000 1.024 160 V CB -0.191 31.683 31.823 0.086 0.000 0.651 160 V HN 0.159 nan 8.190 nan 0.000 0.449 161 V N 0.375 120.308 119.914 0.031 0.000 2.392 161 V HA -0.273 3.819 4.120 -0.046 0.000 0.249 161 V C 2.198 178.260 176.094 -0.054 0.000 1.059 161 V CA 2.229 64.519 62.300 -0.016 0.000 1.051 161 V CB -0.668 31.168 31.823 0.022 0.000 0.658 161 V HN 0.583 nan 8.190 nan 0.000 0.455 162 D N -0.797 119.604 120.400 0.002 0.000 2.269 162 D HA -0.074 4.539 4.640 -0.046 0.000 0.208 162 D C 1.887 178.171 176.300 -0.027 0.000 0.963 162 D CA 0.869 54.868 54.000 -0.001 0.000 0.864 162 D CB 0.205 41.030 40.800 0.042 0.000 0.936 162 D HN 0.372 nan 8.370 nan 0.000 0.505 163 V N 0.680 120.562 119.914 -0.052 0.000 3.406 163 V HA -0.004 4.089 4.120 -0.046 0.000 0.263 163 V C 2.085 178.057 176.094 -0.203 0.000 1.172 163 V CA 0.328 62.575 62.300 -0.089 0.000 1.140 163 V CB -0.169 31.621 31.823 -0.055 0.000 0.784 163 V HN 0.138 nan 8.190 nan 0.000 0.467 164 L N -0.369 120.687 121.223 -0.279 0.000 2.127 164 L HA -0.171 4.141 4.340 -0.046 0.000 0.211 164 L C 2.265 179.008 176.870 -0.212 0.000 1.089 164 L CA 1.649 56.282 54.840 -0.344 0.000 0.757 164 L CB -0.741 41.075 42.059 -0.406 0.000 0.899 164 L HN 0.343 nan 8.230 nan 0.000 0.434 165 D N -0.140 120.175 120.400 -0.142 0.000 2.149 165 D HA -0.143 4.469 4.640 -0.046 0.000 0.198 165 D C 2.266 178.514 176.300 -0.086 0.000 0.990 165 D CA 1.396 55.340 54.000 -0.094 0.000 0.839 165 D CB 0.054 40.815 40.800 -0.064 0.000 0.948 165 D HN 0.216 nan 8.370 nan 0.000 0.460 166 S N 0.094 115.740 115.700 -0.091 0.000 2.522 166 S HA 0.002 4.444 4.470 -0.046 0.000 0.227 166 S C 1.613 176.161 174.600 -0.086 0.000 0.986 166 S CA 0.135 58.291 58.200 -0.074 0.000 0.929 166 S CB 0.068 63.233 63.200 -0.059 0.000 0.769 166 S HN 0.445 nan 8.310 nan 0.000 0.529 167 I N -1.688 118.809 120.570 -0.122 0.000 3.176 167 I HA 0.457 4.599 4.170 -0.046 0.000 0.339 167 I C 0.973 177.026 176.117 -0.106 0.000 1.505 167 I CA -0.478 60.752 61.300 -0.116 0.000 0.969 167 I CB 0.339 38.244 38.000 -0.157 0.000 1.636 167 I HN -0.130 nan 8.210 nan 0.000 0.523 168 K N 1.733 122.081 120.400 -0.086 0.000 2.103 168 K HA -0.067 4.225 4.320 -0.046 0.000 0.207 168 K C 0.795 177.369 176.600 -0.043 0.000 1.048 168 K CA 1.914 58.160 56.287 -0.069 0.000 0.930 168 K CB 0.071 32.539 32.500 -0.053 0.000 0.716 168 K HN 0.710 nan 8.250 nan 0.000 0.444 169 T N -1.777 112.756 114.554 -0.034 0.000 2.950 169 T HA 0.241 4.563 4.350 -0.046 0.000 0.288 169 T C -0.629 174.059 174.700 -0.020 0.000 1.035 169 T CA -1.116 60.973 62.100 -0.019 0.000 1.028 169 T CB 1.797 70.657 68.868 -0.014 0.000 1.109 169 T HN 0.066 nan 8.240 nan 0.000 0.514 170 K N 0.086 120.477 120.400 -0.015 0.000 2.484 170 K HA 0.321 4.613 4.320 -0.046 0.000 0.280 170 K C 1.374 177.954 176.600 -0.032 0.000 1.013 170 K CA 1.242 57.511 56.287 -0.030 0.000 1.029 170 K CB -0.608 31.863 32.500 -0.048 0.000 0.902 170 K HN 1.112 nan 8.250 nan 0.000 0.481 171 G N 3.089 111.869 108.800 -0.034 0.000 2.234 171 G HA2 -0.199 3.733 3.960 -0.046 0.000 0.235 171 G HA3 -0.199 3.733 3.960 -0.046 0.000 0.235 171 G C -0.257 174.626 174.900 -0.030 0.000 0.997 171 G CA -0.212 44.870 45.100 -0.030 0.000 0.623 171 G HN 0.546 nan 8.290 nan 0.000 0.514 172 K N 1.478 121.858 120.400 -0.033 0.000 2.295 172 K HA 0.579 4.871 4.320 -0.046 0.000 0.270 172 K C 0.567 177.140 176.600 -0.045 0.000 1.011 172 K CA 0.728 56.992 56.287 -0.038 0.000 0.953 172 K CB 1.390 33.863 32.500 -0.045 0.000 0.956 172 K HN 0.922 nan 8.250 nan 0.000 0.477 173 S N -0.534 115.139 115.700 -0.046 0.000 2.607 173 S HA 0.860 5.302 4.470 -0.046 0.000 0.273 173 S C -1.344 173.228 174.600 -0.046 0.000 1.148 173 S CA -0.876 57.293 58.200 -0.052 0.000 0.833 173 S CB 2.198 65.373 63.200 -0.042 0.000 1.130 173 S HN 0.644 nan 8.310 nan 0.000 0.470 174 A N 0.974 123.767 122.820 -0.045 0.000 2.574 174 A HA 0.681 4.973 4.320 -0.046 0.000 0.297 174 A C -1.461 176.139 177.584 0.027 0.000 1.062 174 A CA -0.819 51.210 52.037 -0.014 0.000 0.686 174 A CB 1.006 19.994 19.000 -0.021 0.000 1.285 174 A HN 0.798 nan 8.150 nan 0.000 0.403 175 D N 0.387 120.813 120.400 0.043 0.000 2.455 175 D HA 0.319 4.931 4.640 -0.046 0.000 0.241 175 D C -1.155 175.237 176.300 0.154 0.000 1.138 175 D CA 1.330 55.364 54.000 0.057 0.000 0.877 175 D CB 0.666 41.481 40.800 0.025 0.000 1.187 175 D HN 0.348 nan 8.370 nan 0.000 0.451 176 F N 1.813 121.715 119.950 -0.080 0.000 2.872 176 F HA 0.073 4.579 4.527 -0.035 0.000 0.363 176 F C -0.125 175.637 175.800 -0.063 0.000 1.357 176 F CA -0.521 57.431 58.000 -0.079 0.000 1.174 176 F CB 0.419 39.335 39.000 -0.140 0.000 1.860 176 F HN 0.087 nan 8.300 nan 0.000 0.615 177 T N -1.469 112.964 114.554 -0.202 0.000 2.902 177 T HA 0.359 4.681 4.350 -0.046 0.000 0.280 177 T C 0.426 175.013 174.700 -0.187 0.000 0.992 177 T CA -0.278 61.728 62.100 -0.156 0.000 1.015 177 T CB 1.246 70.067 68.868 -0.079 0.000 1.044 177 T HN 0.457 nan 8.240 nan 0.000 0.520 178 N N -1.266 117.380 118.700 -0.091 0.000 2.725 178 N HA -0.182 4.530 4.740 -0.046 0.000 0.249 178 N C -1.039 174.436 175.510 -0.057 0.000 1.103 178 N CA 0.499 53.514 53.050 -0.059 0.000 0.707 178 N CB -1.750 36.699 38.487 -0.063 0.000 1.043 178 N HN 0.637 nan 8.380 nan 0.000 0.553 179 F N 1.394 121.239 119.950 -0.174 0.000 2.404 179 F HA 0.377 4.881 4.527 -0.038 0.000 0.345 179 F C 0.144 176.031 175.800 0.143 0.000 1.110 179 F CA -1.125 56.831 58.000 -0.075 0.000 1.130 179 F CB 0.887 39.849 39.000 -0.064 0.000 1.129 179 F HN -0.045 nan 8.300 nan 0.000 0.500 180 D N 8.505 128.500 120.400 -0.675 0.000 2.412 180 D HA 0.274 4.886 4.640 -0.046 0.000 0.224 180 D C -1.722 174.290 176.300 -0.480 0.000 1.093 180 D CA -2.533 51.246 54.000 -0.368 0.000 0.850 180 D CB 1.570 42.223 40.800 -0.245 0.000 1.046 180 D HN 0.298 nan 8.370 nan 0.000 0.507 181 P HA -0.113 nan 4.420 nan 0.000 0.228 181 P C 1.016 178.358 177.300 0.069 0.000 1.151 181 P CA 0.467 63.611 63.100 0.074 0.000 0.770 181 P CB 0.419 32.073 31.700 -0.075 0.000 0.786 182 R N -0.217 120.329 120.500 0.077 0.000 2.193 182 R HA -0.005 4.308 4.340 -0.046 0.000 0.229 182 R C 2.457 178.771 176.300 0.024 0.000 1.110 182 R CA 1.177 57.336 56.100 0.098 0.000 0.988 182 R CB -0.923 29.421 30.300 0.072 0.000 0.871 182 R HN 0.243 nan 8.270 nan 0.000 0.458 183 G N 0.185 108.962 108.800 -0.038 0.000 2.776 183 G HA2 -0.093 3.839 3.960 -0.046 0.000 0.209 183 G HA3 -0.093 3.839 3.960 -0.046 0.000 0.209 183 G C 1.096 176.031 174.900 0.059 0.000 1.145 183 G CA 0.132 45.225 45.100 -0.011 0.000 0.791 183 G HN 0.184 nan 8.290 nan 0.000 0.530 184 L N -0.028 121.237 121.223 0.070 0.000 2.640 184 L HA 0.385 4.697 4.340 -0.046 0.000 0.230 184 L C 0.474 177.377 176.870 0.055 0.000 1.123 184 L CA -0.228 54.663 54.840 0.085 0.000 0.900 184 L CB 0.149 42.230 42.059 0.036 0.000 1.146 184 L HN 0.044 nan 8.230 nan 0.000 0.484 185 L N 1.988 123.238 121.223 0.044 0.000 2.371 185 L HA 0.327 4.640 4.340 -0.046 0.000 0.272 185 L C -1.798 175.081 176.870 0.016 0.000 1.124 185 L CA -1.761 53.094 54.840 0.024 0.000 0.816 185 L CB 0.454 42.519 42.059 0.009 0.000 1.129 185 L HN -0.132 nan 8.230 nan 0.000 0.448 186 P HA 0.051 nan 4.420 nan 0.000 0.277 186 P C 0.154 177.446 177.300 -0.013 0.000 1.271 186 P CA -0.440 62.661 63.100 0.002 0.000 0.795 186 P CB 1.058 32.756 31.700 -0.002 0.000 1.101 187 E N -0.054 120.135 120.200 -0.018 0.000 2.047 187 E HA -0.079 4.244 4.350 -0.046 0.000 0.191 187 E C 0.584 177.160 176.600 -0.040 0.000 0.987 187 E CA 0.639 57.023 56.400 -0.026 0.000 0.799 187 E CB -0.037 29.649 29.700 -0.024 0.000 0.752 187 E HN 0.382 nan 8.360 nan 0.000 0.449 188 S N -0.475 115.193 115.700 -0.054 0.000 2.585 188 S HA 0.277 4.719 4.470 -0.046 0.000 0.277 188 S C 0.355 174.916 174.600 -0.065 0.000 1.241 188 S CA -0.669 57.487 58.200 -0.073 0.000 1.041 188 S CB 1.019 64.149 63.200 -0.117 0.000 0.987 188 S HN 0.307 nan 8.310 nan 0.000 0.512 189 L N 2.818 124.013 121.223 -0.047 0.000 2.872 189 L HA 0.331 4.643 4.340 -0.046 0.000 0.245 189 L C -0.099 176.812 176.870 0.069 0.000 1.211 189 L CA -0.301 54.535 54.840 -0.006 0.000 1.013 189 L CB 0.035 42.087 42.059 -0.012 0.000 1.326 189 L HN 0.547 nan 8.230 nan 0.000 0.525 190 D N 1.074 121.442 120.400 -0.053 0.000 2.399 190 D HA 0.238 4.851 4.640 -0.046 0.000 0.241 190 D C -0.462 175.806 176.300 -0.054 0.000 1.133 190 D CA 0.727 54.656 54.000 -0.119 0.000 0.890 190 D CB 0.880 41.405 40.800 -0.457 0.000 1.201 190 D HN 0.118 nan 8.370 nan 0.000 0.432 191 Y N -1.882 118.381 120.300 -0.061 0.000 2.725 191 Y HA 0.600 5.123 4.550 -0.045 0.000 0.333 191 Y C -1.521 174.368 175.900 -0.019 0.000 1.242 191 Y CA -1.411 56.647 58.100 -0.071 0.000 1.059 191 Y CB 1.074 39.537 38.460 0.004 0.000 1.306 191 Y HN 0.236 nan 8.280 nan 0.000 0.454 192 W N 0.565 122.119 121.300 0.423 0.000 2.706 192 W HA 0.647 5.278 4.660 -0.047 0.000 0.346 192 W C -0.871 175.893 176.519 0.408 0.000 1.071 192 W CA -0.778 56.745 57.345 0.297 0.000 1.206 192 W CB 2.351 31.962 29.460 0.252 0.000 1.413 192 W HN 0.713 nan 8.180 nan 0.000 0.542 193 T N 2.313 117.215 114.554 0.579 0.000 2.933 193 T HA 0.647 4.969 4.350 -0.046 0.000 0.305 193 T C -1.738 173.207 174.700 0.409 0.000 1.092 193 T CA -0.224 62.135 62.100 0.430 0.000 1.008 193 T CB 1.302 70.373 68.868 0.339 0.000 1.102 193 T HN 0.326 nan 8.240 nan 0.000 0.469 194 Y N 2.024 122.455 120.300 0.219 0.000 2.624 194 Y HA 0.786 5.308 4.550 -0.047 0.000 0.334 194 Y C -3.272 172.753 175.900 0.209 0.000 1.155 194 Y CA -2.564 55.643 58.100 0.178 0.000 1.046 194 Y CB 0.704 39.254 38.460 0.150 0.000 1.316 194 Y HN 0.391 nan 8.280 nan 0.000 0.457 195 P HA 0.532 nan 4.420 nan 0.000 0.286 195 P C -0.479 176.898 177.300 0.128 0.000 1.269 195 P CA 0.357 63.485 63.100 0.047 0.000 0.787 195 P CB 2.013 33.775 31.700 0.102 0.000 0.920 196 G N 1.555 110.430 108.800 0.126 0.000 2.896 196 G HA2 0.627 4.559 3.960 -0.046 0.000 0.247 196 G HA3 0.627 4.559 3.960 -0.046 0.000 0.247 196 G C -0.949 174.119 174.900 0.280 0.000 1.187 196 G CA -0.273 45.016 45.100 0.315 0.000 0.837 196 G HN 0.666 nan 8.290 nan 0.000 0.559 197 S N -1.518 114.427 115.700 0.409 0.000 2.732 197 S HA 0.742 5.184 4.470 -0.046 0.000 0.293 197 S C -0.557 174.265 174.600 0.370 0.000 1.159 197 S CA -0.765 57.602 58.200 0.278 0.000 0.847 197 S CB 0.969 64.282 63.200 0.189 0.000 1.169 197 S HN 0.620 nan 8.310 nan 0.000 0.501 198 L N 1.328 122.666 121.223 0.191 0.000 2.452 198 L HA 0.312 4.624 4.340 -0.046 0.000 0.267 198 L C 1.646 178.648 176.870 0.219 0.000 1.188 198 L CA 0.013 54.969 54.840 0.194 0.000 0.821 198 L CB 0.790 42.876 42.059 0.046 0.000 1.102 198 L HN 1.091 nan 8.230 nan 0.000 0.470 199 T N -3.833 110.892 114.554 0.286 0.000 3.086 199 T HA 0.092 4.414 4.350 -0.046 0.000 0.250 199 T C 0.476 175.275 174.700 0.165 0.000 1.074 199 T CA 0.046 62.297 62.100 0.252 0.000 0.988 199 T CB -0.270 68.769 68.868 0.285 0.000 0.988 199 T HN 0.719 nan 8.240 nan 0.000 0.530 200 T N -0.882 113.612 114.554 -0.100 0.000 2.916 200 T HA 0.648 4.970 4.350 -0.046 0.000 0.292 200 T C -3.370 170.731 174.700 -0.998 0.000 1.055 200 T CA -2.483 59.203 62.100 -0.691 0.000 1.009 200 T CB 1.789 70.335 68.868 -0.537 0.000 1.118 200 T HN -0.235 nan 8.240 nan 0.000 0.497 201 P HA 0.136 nan 4.420 nan 0.000 0.266 201 P C -1.567 175.063 177.300 -1.116 0.000 1.193 201 P CA -1.076 60.944 63.100 -1.800 0.000 0.770 201 P CB 0.093 30.044 31.700 -2.914 0.000 0.836 202 P HA 0.025 nan 4.420 nan 0.000 0.247 202 P C 0.139 177.192 177.300 -0.411 0.000 1.225 202 P CA 0.391 63.082 63.100 -0.682 0.000 0.768 202 P CB -0.165 31.401 31.700 -0.224 0.000 1.020 203 L N -2.846 118.148 121.223 -0.381 0.000 3.843 203 L HA -0.206 4.106 4.340 -0.046 0.000 0.411 203 L C 0.382 177.224 176.870 -0.047 0.000 1.205 203 L CA 0.043 54.786 54.840 -0.161 0.000 0.945 203 L CB -2.419 39.573 42.059 -0.113 0.000 1.929 203 L HN 0.076 nan 8.230 nan 0.000 0.934 204 L N 0.772 121.959 121.223 -0.060 0.000 2.490 204 L HA 0.014 4.326 4.340 -0.046 0.000 0.274 204 L C 1.248 178.121 176.870 0.004 0.000 1.201 204 L CA 0.430 55.252 54.840 -0.030 0.000 0.869 204 L CB 0.176 42.197 42.059 -0.064 0.000 1.123 204 L HN 0.175 nan 8.230 nan 0.000 0.484 205 E N 2.685 122.895 120.200 0.016 0.000 2.028 205 E HA 0.082 4.405 4.350 -0.046 0.000 0.275 205 E C 0.150 176.756 176.600 0.010 0.000 1.171 205 E CA -0.243 56.182 56.400 0.041 0.000 1.186 205 E CB 0.079 29.811 29.700 0.055 0.000 1.256 205 E HN 0.717 nan 8.360 nan 0.000 0.474 206 C N -1.110 118.182 119.300 -0.013 0.000 3.240 206 C HA 0.432 4.864 4.460 -0.046 0.000 0.271 206 C C 0.352 175.310 174.990 -0.053 0.000 1.534 206 C CA -0.670 58.321 59.018 -0.045 0.000 1.796 206 C CB -1.034 26.648 27.740 -0.097 0.000 2.892 206 C HN 0.149 nan 8.230 nan 0.000 0.566 207 V N 1.552 121.426 119.914 -0.067 0.000 2.555 207 V HA 0.516 4.608 4.120 -0.046 0.000 0.302 207 V C 0.037 175.993 176.094 -0.230 0.000 1.038 207 V CA 0.235 62.410 62.300 -0.209 0.000 0.887 207 V CB 1.912 33.462 31.823 -0.455 0.000 0.991 207 V HN 0.418 nan 8.190 nan 0.000 0.434 208 T N 4.085 118.464 114.554 -0.291 0.000 2.753 208 T HA 0.324 4.646 4.350 -0.046 0.000 0.297 208 T C -0.605 173.857 174.700 -0.397 0.000 0.981 208 T CA -0.046 61.898 62.100 -0.261 0.000 0.956 208 T CB 0.123 68.853 68.868 -0.230 0.000 0.936 208 T HN 0.559 nan 8.240 nan 0.000 0.463 209 W N 3.700 124.775 121.300 -0.375 0.000 2.315 209 W HA 0.559 5.189 4.660 -0.050 0.000 0.316 209 W C 0.019 176.395 176.519 -0.237 0.000 1.211 209 W CA -0.745 56.383 57.345 -0.363 0.000 1.201 209 W CB 0.586 29.676 29.460 -0.617 0.000 1.184 209 W HN 0.447 nan 8.180 nan 0.000 0.544 210 I N 4.848 125.455 120.570 0.063 0.000 2.466 210 I HA 0.194 4.337 4.170 -0.046 0.000 0.279 210 I C -0.845 175.345 176.117 0.121 0.000 1.033 210 I CA -0.901 60.405 61.300 0.010 0.000 1.123 210 I CB 0.853 38.684 38.000 -0.281 0.000 1.237 210 I HN -0.085 nan 8.210 nan 0.000 0.460 211 V N 6.904 126.966 119.914 0.247 0.000 2.347 211 V HA 0.371 4.464 4.120 -0.046 0.000 0.280 211 V C 0.341 176.612 176.094 0.294 0.000 1.021 211 V CA -0.605 61.812 62.300 0.194 0.000 0.847 211 V CB 1.522 33.428 31.823 0.140 0.000 0.990 211 V HN 0.492 nan 8.190 nan 0.000 0.444 212 L N 4.502 125.796 121.223 0.118 0.000 2.410 212 L HA 0.291 4.603 4.340 -0.046 0.000 0.273 212 L C 1.730 178.668 176.870 0.114 0.000 1.152 212 L CA -0.080 54.807 54.840 0.079 0.000 0.855 212 L CB 0.446 42.511 42.059 0.011 0.000 1.129 212 L HN 0.703 nan 8.230 nan 0.000 0.463 213 K N 2.647 122.960 120.400 -0.145 0.000 2.097 213 K HA -0.115 4.177 4.320 -0.046 0.000 0.206 213 K C 0.667 177.264 176.600 -0.005 0.000 1.049 213 K CA 1.104 57.214 56.287 -0.295 0.000 0.933 213 K CB 0.246 32.206 32.500 -0.900 0.000 0.717 213 K HN 0.666 nan 8.250 nan 0.000 0.442 214 E N 1.855 122.022 120.200 -0.055 0.000 2.167 214 E HA 0.187 4.510 4.350 -0.046 0.000 0.284 214 E C -2.463 174.165 176.600 0.047 0.000 1.016 214 E CA -2.601 53.795 56.400 -0.007 0.000 0.817 214 E CB 1.198 30.863 29.700 -0.059 0.000 1.080 214 E HN 0.076 nan 8.360 nan 0.000 0.397 215 P HA 0.189 nan 4.420 nan 0.000 0.276 215 P C -0.593 176.742 177.300 0.057 0.000 1.244 215 P CA -0.284 62.843 63.100 0.045 0.000 0.801 215 P CB 0.576 32.274 31.700 -0.004 0.000 1.006 216 I N -1.847 118.764 120.570 0.069 0.000 2.577 216 I HA 0.664 4.807 4.170 -0.046 0.000 0.305 216 I C -0.089 176.078 176.117 0.083 0.000 0.986 216 I CA -0.817 60.526 61.300 0.071 0.000 1.189 216 I CB 1.914 39.963 38.000 0.081 0.000 1.355 216 I HN 0.230 nan 8.210 nan 0.000 0.476 217 S N 4.678 120.419 115.700 0.068 0.000 2.509 217 S HA 0.824 5.266 4.470 -0.046 0.000 0.297 217 S C -0.279 174.344 174.600 0.039 0.000 1.118 217 S CA -0.545 57.691 58.200 0.061 0.000 1.074 217 S CB 1.693 64.923 63.200 0.051 0.000 1.038 217 S HN 0.931 nan 8.310 nan 0.000 0.498 218 V N -0.023 119.900 119.914 0.014 0.000 3.046 218 V HA 0.896 4.989 4.120 -0.046 0.000 0.316 218 V C 0.195 176.258 176.094 -0.051 0.000 1.104 218 V CA -0.754 61.527 62.300 -0.031 0.000 1.006 218 V CB 1.183 32.947 31.823 -0.099 0.000 1.058 218 V HN 1.171 nan 8.190 nan 0.000 0.440 219 S N 0.668 116.328 115.700 -0.067 0.000 2.632 219 S HA 0.303 4.745 4.470 -0.046 0.000 0.267 219 S C 1.429 175.970 174.600 -0.099 0.000 1.276 219 S CA 0.369 58.531 58.200 -0.063 0.000 0.998 219 S CB 1.253 64.424 63.200 -0.047 0.000 0.953 219 S HN 1.523 nan 8.310 nan 0.000 0.547 220 S N 0.829 116.484 115.700 -0.074 0.000 2.370 220 S HA -0.186 4.256 4.470 -0.046 0.000 0.226 220 S C 1.501 176.040 174.600 -0.102 0.000 1.033 220 S CA 1.883 60.036 58.200 -0.079 0.000 1.011 220 S CB -0.905 62.267 63.200 -0.046 0.000 0.852 220 S HN 0.805 nan 8.310 nan 0.000 0.457 221 E N 1.035 121.183 120.200 -0.086 0.000 2.150 221 E HA -0.093 4.230 4.350 -0.046 0.000 0.193 221 E C 2.379 178.901 176.600 -0.130 0.000 0.985 221 E CA 1.213 57.562 56.400 -0.086 0.000 0.814 221 E CB -0.249 29.417 29.700 -0.058 0.000 0.752 221 E HN 0.648 nan 8.360 nan 0.000 0.466 222 Q N 0.074 119.775 119.800 -0.166 0.000 2.016 222 Q HA -0.109 4.203 4.340 -0.046 0.000 0.200 222 Q C 2.285 177.999 176.000 -0.476 0.000 0.978 222 Q CA 1.607 57.260 55.803 -0.249 0.000 0.833 222 Q CB -0.045 28.558 28.738 -0.225 0.000 0.895 222 Q HN 0.206 nan 8.270 nan 0.000 0.427 223 V N 0.948 120.554 119.914 -0.513 0.000 2.490 223 V HA -0.224 3.868 4.120 -0.046 0.000 0.250 223 V C 2.155 178.008 176.094 -0.402 0.000 1.061 223 V CA 0.997 62.888 62.300 -0.682 0.000 1.064 223 V CB -0.504 31.081 31.823 -0.397 0.000 0.670 223 V HN 0.280 nan 8.190 nan 0.000 0.461 224 L N -0.024 121.065 121.223 -0.224 0.000 2.042 224 L HA -0.176 4.137 4.340 -0.046 0.000 0.210 224 L C 2.398 179.210 176.870 -0.096 0.000 1.076 224 L CA 1.832 56.605 54.840 -0.113 0.000 0.749 224 L CB -1.187 40.827 42.059 -0.076 0.000 0.893 224 L HN 0.267 nan 8.230 nan 0.000 0.432 225 K N -1.385 118.944 120.400 -0.119 0.000 2.103 225 K HA -0.145 4.147 4.320 -0.046 0.000 0.207 225 K C 1.927 178.504 176.600 -0.038 0.000 1.048 225 K CA 1.057 57.301 56.287 -0.071 0.000 0.930 225 K CB -0.420 32.040 32.500 -0.067 0.000 0.716 225 K HN 0.038 nan 8.250 nan 0.000 0.444 226 F N 1.067 120.762 119.950 -0.425 0.000 2.095 226 F HA -0.142 4.365 4.527 -0.034 0.000 0.298 226 F C 1.768 177.327 175.800 -0.401 0.000 1.104 226 F CA 1.293 58.859 58.000 -0.722 0.000 1.232 226 F CB -0.602 37.553 39.000 -1.409 0.000 0.987 226 F HN -0.008 nan 8.300 nan 0.000 0.475 227 R N 0.207 120.714 120.500 0.011 0.000 2.328 227 R HA -0.091 4.221 4.340 -0.046 0.000 0.207 227 R C 1.585 177.957 176.300 0.121 0.000 1.056 227 R CA 0.593 56.817 56.100 0.206 0.000 1.016 227 R CB -0.271 30.129 30.300 0.166 0.000 0.872 227 R HN 0.312 nan 8.270 nan 0.000 0.471 228 K N -0.071 120.355 120.400 0.044 0.000 2.393 228 K HA 0.063 4.356 4.320 -0.046 0.000 0.193 228 K C 0.164 176.764 176.600 0.000 0.000 1.026 228 K CA -0.073 56.221 56.287 0.012 0.000 1.064 228 K CB 0.264 32.753 32.500 -0.019 0.000 0.833 228 K HN -0.055 nan 8.250 nan 0.000 0.521 229 L N 1.594 122.828 121.223 0.017 0.000 2.476 229 L HA 0.056 4.368 4.340 -0.046 0.000 0.264 229 L C 0.014 176.863 176.870 -0.035 0.000 1.224 229 L CA 0.513 55.353 54.840 -0.001 0.000 0.821 229 L CB 0.242 42.346 42.059 0.076 0.000 1.101 229 L HN 0.095 nan 8.230 nan 0.000 0.488 230 N N 0.685 119.356 118.700 -0.049 0.000 2.314 230 N HA 0.254 4.966 4.740 -0.046 0.000 0.304 230 N C 0.081 175.572 175.510 -0.033 0.000 1.073 230 N CA -0.641 52.379 53.050 -0.050 0.000 0.822 230 N CB 1.470 39.959 38.487 0.004 0.000 1.280 230 N HN 0.333 nan 8.380 nan 0.000 0.489 231 F N 0.664 120.625 119.950 0.019 0.000 2.234 231 F HA -0.044 4.432 4.527 -0.086 0.000 0.296 231 F C 1.682 177.440 175.800 -0.072 0.000 1.089 231 F CA 0.367 58.346 58.000 -0.036 0.000 1.343 231 F CB -0.268 38.719 39.000 -0.021 0.000 1.040 231 F HN 0.504 nan 8.300 nan 0.000 0.498 232 N N 0.819 119.616 118.700 0.162 0.000 2.399 232 N HA 0.141 4.853 4.740 -0.046 0.000 0.250 232 N C 0.452 175.977 175.510 0.024 0.000 1.272 232 N CA 0.393 53.482 53.050 0.066 0.000 0.928 232 N CB 0.610 39.134 38.487 0.061 0.000 1.158 232 N HN 0.115 nan 8.380 nan 0.000 0.463 233 G N -0.834 107.968 108.800 0.003 0.000 2.528 233 G HA2 0.144 4.076 3.960 -0.046 0.000 0.289 233 G HA3 0.144 4.076 3.960 -0.046 0.000 0.289 233 G C -0.446 174.453 174.900 -0.003 0.000 1.192 233 G CA -0.603 44.492 45.100 -0.008 0.000 0.921 233 G HN 0.769 nan 8.290 nan 0.000 0.512 234 E N -0.707 119.489 120.200 -0.008 0.000 2.413 234 E HA 0.339 4.662 4.350 -0.046 0.000 0.263 234 E C 1.320 177.918 176.600 -0.004 0.000 1.015 234 E CA 0.779 57.175 56.400 -0.007 0.000 0.916 234 E CB 0.119 29.813 29.700 -0.011 0.000 0.947 234 E HN 1.090 nan 8.360 nan 0.000 0.440 235 G N 3.299 112.098 108.800 -0.002 0.000 2.179 235 G HA2 -0.287 3.645 3.960 -0.046 0.000 0.260 235 G HA3 -0.287 3.645 3.960 -0.046 0.000 0.260 235 G C -0.000 174.901 174.900 0.002 0.000 0.977 235 G CA 0.532 45.631 45.100 -0.001 0.000 0.641 235 G HN 0.597 nan 8.290 nan 0.000 0.533 236 E N 0.413 120.616 120.200 0.005 0.000 2.243 236 E HA 0.500 4.823 4.350 -0.046 0.000 0.260 236 E C -2.517 174.093 176.600 0.015 0.000 0.985 236 E CA -2.193 54.212 56.400 0.008 0.000 0.858 236 E CB 1.110 30.814 29.700 0.008 0.000 1.210 236 E HN 0.084 nan 8.360 nan 0.000 0.411 237 P HA -0.026 nan 4.420 nan 0.000 0.268 237 P C -0.883 176.441 177.300 0.039 0.000 1.204 237 P CA 0.184 63.299 63.100 0.026 0.000 0.768 237 P CB 0.395 32.111 31.700 0.027 0.000 0.842 238 E N 2.521 122.745 120.200 0.040 0.000 2.366 238 E HA 0.023 4.345 4.350 -0.046 0.000 0.266 238 E C -0.696 175.949 176.600 0.075 0.000 1.015 238 E CA -0.017 56.413 56.400 0.050 0.000 0.906 238 E CB 0.263 29.985 29.700 0.037 0.000 0.979 238 E HN 0.347 nan 8.360 nan 0.000 0.443 239 E N 4.518 124.782 120.200 0.106 0.000 2.235 239 E HA 0.238 4.560 4.350 -0.046 0.000 0.252 239 E C -0.765 175.927 176.600 0.154 0.000 0.886 239 E CA -0.383 56.120 56.400 0.173 0.000 0.767 239 E CB 1.271 31.116 29.700 0.243 0.000 1.205 239 E HN 0.471 nan 8.360 nan 0.000 0.421 240 L N 2.951 124.234 121.223 0.100 0.000 2.490 240 L HA 0.139 4.452 4.340 -0.046 0.000 0.274 240 L C 0.556 177.300 176.870 -0.210 0.000 1.201 240 L CA 0.224 55.066 54.840 0.004 0.000 0.869 240 L CB 0.303 42.395 42.059 0.054 0.000 1.123 240 L HN 0.550 nan 8.230 nan 0.000 0.484 241 M N 6.136 125.467 119.600 -0.449 0.000 2.557 241 M HA 0.330 4.782 4.480 -0.046 0.000 0.328 241 M C -0.777 175.309 176.300 -0.357 0.000 1.423 241 M CA -0.302 54.336 55.300 -1.103 0.000 1.418 241 M CB -0.085 32.093 32.600 -0.702 0.000 1.381 241 M HN 0.467 nan 8.290 nan 0.000 0.467 242 V N 0.986 120.733 119.914 -0.278 0.000 3.114 242 V HA 0.558 4.651 4.120 -0.046 0.000 0.308 242 V C -0.416 175.688 176.094 0.017 0.000 1.168 242 V CA -0.958 61.336 62.300 -0.009 0.000 1.015 242 V CB 1.952 33.892 31.823 0.194 0.000 1.050 242 V HN 0.743 nan 8.190 nan 0.000 0.433 243 D N 2.106 122.549 120.400 0.071 0.000 2.708 243 D HA -0.153 4.459 4.640 -0.046 0.000 0.236 243 D C 0.219 176.347 176.300 -0.287 0.000 1.146 243 D CA 1.413 55.494 54.000 0.135 0.000 0.662 243 D CB -0.939 39.938 40.800 0.128 0.000 1.059 243 D HN 1.071 nan 8.370 nan 0.000 0.428 244 N N 0.530 118.983 118.700 -0.412 0.000 3.250 244 N HA 0.098 4.810 4.740 -0.046 0.000 0.307 244 N C -0.132 175.011 175.510 -0.610 0.000 1.355 244 N CA -0.532 51.867 53.050 -1.085 0.000 1.192 244 N CB -0.458 37.639 38.487 -0.649 0.000 1.478 244 N HN 0.442 nan 8.380 nan 0.000 0.543 245 W N -0.613 120.465 121.300 -0.371 0.000 2.936 245 W HA 0.536 5.167 4.660 -0.048 0.000 0.338 245 W C -0.714 175.913 176.519 0.179 0.000 1.121 245 W CA -1.036 56.318 57.345 0.014 0.000 1.209 245 W CB 0.836 30.313 29.460 0.027 0.000 1.420 245 W HN -0.103 nan 8.180 nan 0.000 0.516 246 R N 3.734 124.452 120.500 0.363 0.000 2.368 246 R HA 0.438 4.750 4.340 -0.046 0.000 0.302 246 R C -2.148 174.290 176.300 0.229 0.000 1.002 246 R CA -1.585 54.611 56.100 0.160 0.000 0.929 246 R CB 1.646 32.056 30.300 0.184 0.000 1.073 246 R HN 0.158 nan 8.270 nan 0.000 0.464 247 P HA 0.054 nan 4.420 nan 0.000 0.272 247 P C -0.904 176.438 177.300 0.070 0.000 1.230 247 P CA -0.263 62.959 63.100 0.203 0.000 0.788 247 P CB 0.660 32.414 31.700 0.091 0.000 0.949 248 A N 2.422 125.271 122.820 0.049 0.000 2.531 248 A HA 0.091 4.383 4.320 -0.046 0.000 0.236 248 A C 0.484 178.045 177.584 -0.037 0.000 1.062 248 A CA 0.298 52.314 52.037 -0.034 0.000 0.760 248 A CB -0.405 18.570 19.000 -0.043 0.000 0.995 248 A HN 0.451 nan 8.150 nan 0.000 0.501 249 Q N 0.817 120.584 119.800 -0.055 0.000 2.297 249 Q HA 0.488 4.800 4.340 -0.046 0.000 0.268 249 Q C -2.541 173.433 176.000 -0.044 0.000 1.045 249 Q CA -2.095 53.687 55.803 -0.036 0.000 0.861 249 Q CB 0.422 29.155 28.738 -0.010 0.000 1.344 249 Q HN 0.483 nan 8.270 nan 0.000 0.452 250 P HA -0.017 nan 4.420 nan 0.000 0.265 250 P C 0.472 177.753 177.300 -0.030 0.000 1.193 250 P CA -0.105 62.976 63.100 -0.031 0.000 0.765 250 P CB 0.511 32.200 31.700 -0.019 0.000 0.823 251 L N 3.468 124.663 121.223 -0.047 0.000 2.156 251 L HA -0.051 4.262 4.340 -0.046 0.000 0.208 251 L C 1.124 177.990 176.870 -0.006 0.000 1.095 251 L CA 1.480 56.290 54.840 -0.050 0.000 0.770 251 L CB -0.835 41.176 42.059 -0.081 0.000 0.914 251 L HN 0.423 nan 8.230 nan 0.000 0.439 252 K N -0.325 120.072 120.400 -0.004 0.000 1.867 252 K HA -0.305 3.987 4.320 -0.046 0.000 0.140 252 K C 0.244 176.854 176.600 0.016 0.000 1.408 252 K CA 1.869 58.161 56.287 0.009 0.000 0.461 252 K CB -1.353 31.160 32.500 0.021 0.000 0.594 252 K HN 0.551 nan 8.250 nan 0.000 0.888 253 N N 2.710 121.427 118.700 0.028 0.000 3.331 253 N HA 0.128 4.840 4.740 -0.046 0.000 0.303 253 N C -0.684 174.855 175.510 0.048 0.000 1.326 253 N CA 0.102 53.171 53.050 0.032 0.000 1.207 253 N CB 0.289 38.794 38.487 0.030 0.000 1.477 253 N HN 0.239 nan 8.380 nan 0.000 0.541 254 R N 0.060 120.591 120.500 0.051 0.000 2.795 254 R HA 0.342 4.654 4.340 -0.046 0.000 0.275 254 R C -1.044 175.293 176.300 0.061 0.000 0.981 254 R CA -0.705 55.442 56.100 0.080 0.000 0.917 254 R CB 2.387 32.762 30.300 0.125 0.000 1.202 254 R HN 0.301 nan 8.270 nan 0.000 0.469 255 Q N 2.017 121.868 119.800 0.084 0.000 2.377 255 Q HA 0.485 4.797 4.340 -0.046 0.000 0.271 255 Q C -1.176 174.890 176.000 0.109 0.000 1.077 255 Q CA -0.688 55.156 55.803 0.067 0.000 0.820 255 Q CB 1.768 30.541 28.738 0.058 0.000 1.347 255 Q HN 0.530 nan 8.270 nan 0.000 0.444 256 I N 3.774 124.393 120.570 0.081 0.000 2.336 256 I HA 0.339 4.482 4.170 -0.046 0.000 0.292 256 I C -0.241 175.963 176.117 0.145 0.000 0.991 256 I CA -0.789 60.593 61.300 0.138 0.000 1.227 256 I CB 1.106 39.125 38.000 0.031 0.000 1.366 256 I HN 0.355 nan 8.210 nan 0.000 0.466 257 K N 4.994 125.506 120.400 0.186 0.000 2.123 257 K HA 0.773 5.066 4.320 -0.046 0.000 0.259 257 K C -0.584 176.100 176.600 0.141 0.000 0.960 257 K CA -0.577 55.777 56.287 0.111 0.000 0.872 257 K CB 2.299 34.838 32.500 0.066 0.000 1.079 257 K HN 0.662 nan 8.250 nan 0.000 0.440 258 A N 0.583 123.394 122.820 -0.014 0.000 2.355 258 A HA 0.380 4.673 4.320 -0.046 0.000 0.324 258 A C 0.626 177.989 177.584 -0.368 0.000 1.117 258 A CA -0.507 51.392 52.037 -0.229 0.000 0.785 258 A CB 0.925 19.642 19.000 -0.472 0.000 1.254 258 A HN 0.701 nan 8.150 nan 0.000 0.453 259 S N 0.161 115.554 115.700 -0.511 0.000 2.575 259 S HA 0.407 4.849 4.470 -0.046 0.000 0.215 259 S C -0.004 174.629 174.600 0.055 0.000 0.966 259 S CA 0.048 58.001 58.200 -0.412 0.000 0.911 259 S CB -0.828 61.795 63.200 -0.962 0.000 0.780 259 S HN 1.197 nan 8.310 nan 0.000 0.514 260 F N 0.272 120.249 119.950 0.044 0.000 2.626 260 F HA 0.849 5.348 4.527 -0.046 0.000 0.311 260 F C -0.771 174.953 175.800 -0.127 0.000 1.088 260 F CA -1.426 56.560 58.000 -0.024 0.000 0.949 260 F CB 1.134 40.028 39.000 -0.178 0.000 1.322 260 F HN 0.031 nan 8.300 nan 0.000 0.461 261 K N 0.000 120.164 120.400 -0.393 0.000 2.780 261 K HA 0.000 4.292 4.320 -0.046 0.000 0.191 261 K CA 0.000 56.009 56.287 -0.464 0.000 0.838 261 K CB 0.000 31.984 32.500 -0.860 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543