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 1ugf_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHTFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.393 175.328 0.108 0.000 0.993 3 H CA 0.000 56.059 56.048 0.018 0.000 1.023 3 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 4 H N 0.748 119.902 119.070 0.139 0.000 2.748 4 H HA 0.179 4.707 4.556 -0.047 0.000 0.315 4 H C -0.330 175.060 175.328 0.104 0.000 1.429 4 H CA -0.567 55.550 56.048 0.117 0.000 1.444 4 H CB 0.254 30.081 29.762 0.108 0.000 1.827 4 H HN 0.434 nan 8.280 nan 0.000 0.754 5 W N 1.087 122.286 121.300 -0.169 0.000 2.148 5 W HA 0.450 5.109 4.660 -0.001 0.000 0.347 5 W C -0.504 175.952 176.519 -0.105 0.000 1.288 5 W CA 0.179 57.409 57.345 -0.192 0.000 1.252 5 W CB -0.498 28.597 29.460 -0.608 0.000 1.156 5 W HN 0.627 nan 8.180 nan 0.000 0.580 6 G N 1.571 110.481 108.800 0.183 0.000 2.604 6 G HA2 0.377 4.313 3.960 -0.041 0.000 0.242 6 G HA3 0.377 4.313 3.960 -0.041 0.000 0.242 6 G C -1.846 173.020 174.900 -0.055 0.000 1.208 6 G CA -0.708 44.322 45.100 -0.115 0.000 0.912 6 G HN 0.461 nan 8.290 nan 0.000 0.502 7 Y N 0.780 121.087 120.300 0.011 0.000 2.707 7 Y HA 0.473 4.991 4.550 -0.053 0.000 0.249 7 Y C 1.425 177.281 175.900 -0.074 0.000 1.166 7 Y CA -0.193 57.915 58.100 0.014 0.000 1.184 7 Y CB 1.074 39.536 38.460 0.003 0.000 1.240 7 Y HN 0.663 nan 8.280 nan 0.000 0.547 8 G N 0.099 108.911 108.800 0.020 0.000 2.547 8 G HA2 0.170 4.106 3.960 -0.041 0.000 0.291 8 G HA3 0.170 4.106 3.960 -0.041 0.000 0.291 8 G C 0.720 175.604 174.900 -0.027 0.000 1.211 8 G CA -0.470 44.629 45.100 -0.001 0.000 0.950 8 G HN -0.037 nan 8.290 nan 0.000 0.504 9 K N -0.494 119.857 120.400 -0.081 0.000 2.147 9 K HA -0.095 4.200 4.320 -0.041 0.000 0.205 9 K C 1.738 178.184 176.600 -0.256 0.000 1.049 9 K CA 1.389 57.569 56.287 -0.178 0.000 0.936 9 K CB -0.252 32.073 32.500 -0.292 0.000 0.722 9 K HN 0.681 nan 8.250 nan 0.000 0.446 10 H N -0.025 119.005 119.070 -0.067 0.000 2.592 10 H HA 0.052 4.582 4.556 -0.043 0.000 0.265 10 H C 0.760 175.776 175.328 -0.520 0.000 0.955 10 H CA 0.722 56.611 56.048 -0.266 0.000 1.175 10 H CB 0.288 29.959 29.762 -0.151 0.000 1.433 10 H HN 0.297 nan 8.280 nan 0.000 0.537 11 N N -0.434 118.177 118.700 -0.147 0.000 2.232 11 N HA 0.097 4.813 4.740 -0.041 0.000 0.240 11 N C 0.572 176.203 175.510 0.202 0.000 1.307 11 N CA 0.153 53.195 53.050 -0.012 0.000 0.859 11 N CB -0.036 38.487 38.487 0.061 0.000 1.260 11 N HN 0.134 nan 8.380 nan 0.000 0.501 12 G N 1.348 110.217 108.800 0.115 0.000 2.588 12 G HA2 0.299 4.235 3.960 -0.041 0.000 0.278 12 G HA3 0.299 4.235 3.960 -0.041 0.000 0.278 12 G C -1.453 173.101 174.900 -0.578 0.000 1.307 12 G CA -1.121 43.949 45.100 -0.050 0.000 1.016 12 G HN -0.085 nan 8.290 nan 0.000 0.503 13 P HA -0.169 nan 4.420 nan 0.000 0.218 13 P C 1.585 178.374 177.300 -0.852 0.000 1.154 13 P CA 1.282 63.305 63.100 -1.795 0.000 0.872 13 P CB 0.232 31.289 31.700 -1.072 0.000 0.790 14 E N -1.991 117.937 120.200 -0.453 0.000 2.409 14 E HA -0.150 4.175 4.350 -0.041 0.000 0.198 14 E C 1.530 178.019 176.600 -0.185 0.000 1.024 14 E CA 0.922 57.160 56.400 -0.269 0.000 0.861 14 E CB -0.470 29.056 29.700 -0.289 0.000 0.788 14 E HN 0.571 nan 8.360 nan 0.000 0.521 15 H N -2.177 116.843 119.070 -0.083 0.000 2.654 15 H HA 0.010 4.543 4.556 -0.039 0.000 0.264 15 H C 1.320 176.701 175.328 0.087 0.000 0.954 15 H CA -0.099 55.955 56.048 0.009 0.000 1.199 15 H CB 0.162 29.959 29.762 0.059 0.000 1.446 15 H HN 0.202 nan 8.280 nan 0.000 0.516 16 W N 2.062 123.424 121.300 0.103 0.000 2.331 16 W HA -0.173 4.464 4.660 -0.039 0.000 0.291 16 W C 2.403 178.983 176.519 0.101 0.000 1.214 16 W CA 1.475 58.883 57.345 0.106 0.000 1.228 16 W CB -1.270 28.202 29.460 0.021 0.000 1.135 16 W HN 0.579 nan 8.180 nan 0.000 0.537 17 H N -0.752 118.487 119.070 0.283 0.000 2.489 17 H HA -0.051 4.481 4.556 -0.040 0.000 0.295 17 H C 1.807 177.204 175.328 0.115 0.000 1.082 17 H CA 1.886 58.037 56.048 0.172 0.000 1.295 17 H CB -0.683 29.132 29.762 0.089 0.000 1.380 17 H HN 0.046 nan 8.280 nan 0.000 0.548 18 K N 0.057 120.183 120.400 -0.455 0.000 2.057 18 K HA -0.099 4.197 4.320 -0.041 0.000 0.206 18 K C 1.204 177.706 176.600 -0.163 0.000 1.050 18 K CA 1.507 57.624 56.287 -0.284 0.000 0.935 18 K CB 0.161 32.501 32.500 -0.267 0.000 0.715 18 K HN 0.450 nan 8.250 nan 0.000 0.439 19 D N -0.881 119.387 120.400 -0.219 0.000 2.366 19 D HA 0.040 4.656 4.640 -0.041 0.000 0.205 19 D C -0.390 175.394 176.300 -0.860 0.000 1.022 19 D CA 0.616 54.298 54.000 -0.531 0.000 0.868 19 D CB 0.530 40.941 40.800 -0.648 0.000 0.953 19 D HN 0.036 nan 8.370 nan 0.000 0.514 20 F N 0.055 120.006 119.950 0.001 0.000 2.691 20 F HA 0.307 4.808 4.527 -0.043 0.000 0.371 20 F C -1.940 173.886 175.800 0.043 0.000 1.159 20 F CA -1.987 56.005 58.000 -0.013 0.000 1.174 20 F CB 1.824 40.766 39.000 -0.098 0.000 1.419 20 F HN -0.272 nan 8.300 nan 0.000 0.514 21 P HA -0.202 nan 4.420 nan 0.000 0.218 21 P C 1.982 179.364 177.300 0.137 0.000 1.146 21 P CA 1.293 64.476 63.100 0.138 0.000 0.813 21 P CB 0.407 32.157 31.700 0.083 0.000 0.778 22 I N -1.186 119.465 120.570 0.134 0.000 2.916 22 I HA -0.189 3.956 4.170 -0.041 0.000 0.267 22 I C 1.743 177.925 176.117 0.109 0.000 1.263 22 I CA 0.517 61.879 61.300 0.102 0.000 1.471 22 I CB -0.168 37.881 38.000 0.081 0.000 1.089 22 I HN -0.092 nan 8.210 nan 0.000 0.468 23 A N 0.439 123.352 122.820 0.154 0.000 2.076 23 A HA -0.203 4.093 4.320 -0.041 0.000 0.220 23 A C 1.994 179.642 177.584 0.108 0.000 1.160 23 A CA 1.378 53.511 52.037 0.160 0.000 0.653 23 A CB -0.307 18.846 19.000 0.255 0.000 0.801 23 A HN 0.457 nan 8.150 nan 0.000 0.455 24 K N -0.155 120.298 120.400 0.089 0.000 2.498 24 K HA 0.221 4.517 4.320 -0.041 0.000 0.207 24 K C 0.987 177.610 176.600 0.039 0.000 1.033 24 K CA 0.085 56.397 56.287 0.042 0.000 1.138 24 K CB 0.505 33.012 32.500 0.012 0.000 0.860 24 K HN 0.403 nan 8.250 nan 0.000 0.490 25 G N 1.033 109.865 108.800 0.053 0.000 2.583 25 G HA2 -0.057 3.878 3.960 -0.041 0.000 0.275 25 G HA3 -0.057 3.878 3.960 -0.041 0.000 0.275 25 G C 0.576 175.503 174.900 0.045 0.000 1.342 25 G CA -0.272 44.857 45.100 0.049 0.000 1.030 25 G HN 0.107 nan 8.290 nan 0.000 0.520 26 E N -0.603 119.626 120.200 0.048 0.000 2.400 26 E HA -0.001 4.325 4.350 -0.041 0.000 0.195 26 E C 1.273 177.915 176.600 0.070 0.000 1.012 26 E CA 0.300 56.730 56.400 0.050 0.000 0.875 26 E CB 0.354 30.079 29.700 0.043 0.000 0.859 26 E HN 0.653 nan 8.360 nan 0.000 0.498 27 R N 0.706 121.258 120.500 0.087 0.000 2.795 27 R HA 0.288 4.604 4.340 -0.041 0.000 0.320 27 R C -0.079 176.314 176.300 0.154 0.000 1.223 27 R CA -0.401 55.777 56.100 0.130 0.000 1.305 27 R CB 0.389 30.767 30.300 0.130 0.000 1.318 27 R HN -0.222 nan 8.270 nan 0.000 0.636 28 Q N 0.905 120.782 119.800 0.128 0.000 2.260 28 Q HA 0.402 4.718 4.340 -0.041 0.000 0.242 28 Q C -0.426 175.656 176.000 0.138 0.000 0.932 28 Q CA -0.130 55.747 55.803 0.123 0.000 0.891 28 Q CB 2.131 30.918 28.738 0.082 0.000 1.222 28 Q HN 0.344 nan 8.270 nan 0.000 0.453 29 S N 1.953 117.727 115.700 0.123 0.000 2.634 29 S HA 0.664 5.110 4.470 -0.041 0.000 0.296 29 S C -2.347 172.214 174.600 -0.065 0.000 1.104 29 S CA -1.118 57.094 58.200 0.020 0.000 0.920 29 S CB 2.100 65.315 63.200 0.025 0.000 1.111 29 S HN 0.458 nan 8.310 nan 0.000 0.493 30 P HA 0.521 nan 4.420 nan 0.000 0.293 30 P C -0.979 176.104 177.300 -0.362 0.000 1.304 30 P CA -0.420 62.296 63.100 -0.640 0.000 0.767 30 P CB 0.620 31.777 31.700 -0.905 0.000 1.247 31 V N -4.402 115.274 119.914 -0.395 0.000 3.181 31 V HA 0.566 4.662 4.120 -0.041 0.000 0.308 31 V C -0.935 175.048 176.094 -0.185 0.000 1.214 31 V CA -1.071 61.075 62.300 -0.257 0.000 1.053 31 V CB 1.466 33.065 31.823 -0.373 0.000 1.069 31 V HN 0.443 nan 8.190 nan 0.000 0.441 32 D N 0.750 121.053 120.400 -0.163 0.000 2.256 32 D HA 0.457 5.073 4.640 -0.041 0.000 0.250 32 D C -0.393 175.787 176.300 -0.200 0.000 1.093 32 D CA -0.228 53.689 54.000 -0.138 0.000 0.882 32 D CB 1.047 41.779 40.800 -0.112 0.000 1.185 32 D HN 0.664 nan 8.370 nan 0.000 0.437 33 I N 3.533 123.960 120.570 -0.238 0.000 2.291 33 I HA 0.118 4.264 4.170 -0.041 0.000 0.290 33 I C 0.131 176.039 176.117 -0.349 0.000 1.050 33 I CA -0.532 60.531 61.300 -0.394 0.000 1.245 33 I CB 0.902 38.494 38.000 -0.681 0.000 1.405 33 I HN 0.358 nan 8.210 nan 0.000 0.478 34 D N 5.628 125.878 120.400 -0.250 0.000 2.365 34 D HA 0.025 4.641 4.640 -0.041 0.000 0.237 34 D C 1.398 177.595 176.300 -0.172 0.000 1.190 34 D CA -0.101 53.807 54.000 -0.153 0.000 0.867 34 D CB 1.381 42.136 40.800 -0.074 0.000 1.050 34 D HN 0.648 nan 8.370 nan 0.000 0.491 35 T N 1.242 115.677 114.554 -0.198 0.000 2.962 35 T HA -0.146 4.180 4.350 -0.041 0.000 0.270 35 T C 1.356 175.927 174.700 -0.213 0.000 1.088 35 T CA 0.946 62.944 62.100 -0.170 0.000 1.127 35 T CB -0.149 68.640 68.868 -0.131 0.000 0.883 35 T HN 0.478 nan 8.240 nan 0.000 0.493 36 H N 0.646 119.729 119.070 0.022 0.000 2.551 36 H HA 0.201 4.733 4.556 -0.041 0.000 0.266 36 H C 1.541 176.875 175.328 0.011 0.000 0.964 36 H CA 1.253 57.314 56.048 0.022 0.000 1.180 36 H CB 0.257 30.027 29.762 0.013 0.000 1.408 36 H HN 0.490 nan 8.280 nan 0.000 0.563 37 T N -0.430 114.169 114.554 0.075 0.000 3.001 37 T HA 0.286 4.611 4.350 -0.041 0.000 0.251 37 T C 1.130 175.843 174.700 0.021 0.000 1.040 37 T CA 0.062 62.187 62.100 0.042 0.000 0.985 37 T CB 0.381 69.260 68.868 0.017 0.000 1.011 37 T HN 0.270 nan 8.240 nan 0.000 0.509 38 A N 2.072 124.898 122.820 0.010 0.000 2.488 38 A HA 0.460 4.755 4.320 -0.041 0.000 0.249 38 A C 0.283 177.895 177.584 0.047 0.000 1.083 38 A CA -0.187 51.870 52.037 0.032 0.000 0.768 38 A CB 0.092 19.135 19.000 0.072 0.000 1.017 38 A HN 0.182 nan 8.150 nan 0.000 0.496 39 K N 2.449 122.877 120.400 0.047 0.000 2.285 39 K HA 0.262 4.557 4.320 -0.041 0.000 0.286 39 K C -0.768 175.848 176.600 0.027 0.000 1.072 39 K CA -0.310 55.999 56.287 0.036 0.000 0.913 39 K CB 0.040 32.551 32.500 0.018 0.000 1.067 39 K HN 0.554 nan 8.250 nan 0.000 0.479 40 Y N 3.685 123.931 120.300 -0.090 0.000 2.569 40 Y HA 0.169 4.695 4.550 -0.041 0.000 0.332 40 Y C -0.602 175.247 175.900 -0.085 0.000 1.120 40 Y CA -0.295 57.721 58.100 -0.139 0.000 1.416 40 Y CB 0.420 38.798 38.460 -0.137 0.000 1.210 40 Y HN 0.632 nan 8.280 nan 0.000 0.528 41 D N 9.256 129.276 120.400 -0.633 0.000 2.453 41 D HA 0.270 4.886 4.640 -0.041 0.000 0.238 41 D C -2.029 173.811 176.300 -0.767 0.000 1.088 41 D CA -2.450 51.209 54.000 -0.568 0.000 0.854 41 D CB 1.796 42.456 40.800 -0.233 0.000 1.076 41 D HN 0.395 nan 8.370 nan 0.000 0.533 42 P HA -0.087 nan 4.420 nan 0.000 0.230 42 P C 0.818 178.006 177.300 -0.186 0.000 1.158 42 P CA 0.493 63.319 63.100 -0.457 0.000 0.769 42 P CB 0.263 31.799 31.700 -0.273 0.000 0.807 43 S N -1.294 114.306 115.700 -0.165 0.000 2.593 43 S HA 0.093 4.538 4.470 -0.041 0.000 0.217 43 S C 0.929 175.504 174.600 -0.042 0.000 0.966 43 S CA -0.340 57.814 58.200 -0.077 0.000 0.914 43 S CB -0.939 62.224 63.200 -0.061 0.000 0.776 43 S HN 0.045 nan 8.310 nan 0.000 0.523 44 L N 2.153 123.345 121.223 -0.052 0.000 2.410 44 L HA 0.285 4.601 4.340 -0.041 0.000 0.273 44 L C 0.415 177.321 176.870 0.059 0.000 1.152 44 L CA -0.199 54.657 54.840 0.027 0.000 0.855 44 L CB 0.583 42.662 42.059 0.033 0.000 1.129 44 L HN 0.125 nan 8.230 nan 0.000 0.463 45 K N 4.122 124.573 120.400 0.085 0.000 2.090 45 K HA 0.349 4.644 4.320 -0.041 0.000 0.250 45 K C -2.269 174.405 176.600 0.124 0.000 1.004 45 K CA -1.363 54.967 56.287 0.072 0.000 0.919 45 K CB 0.584 33.105 32.500 0.035 0.000 1.045 45 K HN 0.267 nan 8.250 nan 0.000 0.471 46 P HA 0.033 nan 4.420 nan 0.000 0.272 46 P C -0.719 176.612 177.300 0.051 0.000 1.223 46 P CA -0.197 62.962 63.100 0.099 0.000 0.784 46 P CB 0.501 32.226 31.700 0.041 0.000 0.923 47 L N 1.312 122.555 121.223 0.034 0.000 2.397 47 L HA 0.239 4.555 4.340 -0.041 0.000 0.271 47 L C 0.617 177.417 176.870 -0.117 0.000 1.148 47 L CA 0.257 55.029 54.840 -0.114 0.000 0.825 47 L CB 0.718 42.665 42.059 -0.186 0.000 1.117 47 L HN 0.346 nan 8.230 nan 0.000 0.456 48 S N 2.760 118.368 115.700 -0.154 0.000 2.669 48 S HA 0.465 4.910 4.470 -0.041 0.000 0.315 48 S C -0.780 173.694 174.600 -0.211 0.000 1.106 48 S CA -0.601 57.511 58.200 -0.146 0.000 1.107 48 S CB 0.840 63.978 63.200 -0.105 0.000 0.990 48 S HN 0.277 nan 8.310 nan 0.000 0.471 49 V N 5.127 124.882 119.914 -0.265 0.000 2.328 49 V HA 0.439 4.535 4.120 -0.041 0.000 0.278 49 V C -0.158 175.707 176.094 -0.381 0.000 1.021 49 V CA -0.553 61.479 62.300 -0.447 0.000 0.838 49 V CB 1.378 32.848 31.823 -0.587 0.000 0.999 49 V HN 0.858 nan 8.190 nan 0.000 0.447 50 S N 5.224 120.762 115.700 -0.269 0.000 2.475 50 S HA 0.429 4.875 4.470 -0.041 0.000 0.249 50 S C -0.156 174.510 174.600 0.110 0.000 1.298 50 S CA -0.399 57.750 58.200 -0.085 0.000 1.125 50 S CB 0.112 63.294 63.200 -0.029 0.000 1.054 50 S HN 0.652 nan 8.310 nan 0.000 0.484 51 Y N 1.717 122.002 120.300 -0.025 0.000 2.507 51 Y HA 0.102 4.629 4.550 -0.038 0.000 0.254 51 Y C 1.808 177.704 175.900 -0.006 0.000 1.171 51 Y CA -1.454 56.633 58.100 -0.022 0.000 1.238 51 Y CB -0.329 38.111 38.460 -0.034 0.000 1.148 51 Y HN 0.571 nan 8.280 nan 0.000 0.525 52 D N -0.547 119.935 120.400 0.136 0.000 2.182 52 D HA -0.182 4.433 4.640 -0.041 0.000 0.201 52 D C 0.806 177.148 176.300 0.070 0.000 0.986 52 D CA 1.024 55.071 54.000 0.078 0.000 0.847 52 D CB 0.020 40.845 40.800 0.042 0.000 0.942 52 D HN 0.257 nan 8.370 nan 0.000 0.467 53 Q N 0.407 120.255 119.800 0.079 0.000 2.201 53 Q HA 0.374 4.690 4.340 -0.041 0.000 0.217 53 Q C 0.069 176.123 176.000 0.089 0.000 0.860 53 Q CA -0.286 55.559 55.803 0.069 0.000 0.984 53 Q CB 0.835 29.607 28.738 0.056 0.000 1.095 53 Q HN 0.309 nan 8.270 nan 0.000 0.477 54 A N 0.826 123.710 122.820 0.108 0.000 2.483 54 A HA 0.297 4.593 4.320 -0.041 0.000 0.238 54 A C 0.088 177.796 177.584 0.206 0.000 1.070 54 A CA 0.477 52.608 52.037 0.158 0.000 0.770 54 A CB 0.345 19.424 19.000 0.132 0.000 1.008 54 A HN 0.115 nan 8.150 nan 0.000 0.497 55 T N 2.277 117.002 114.554 0.285 0.000 3.068 55 T HA 0.407 4.732 4.350 -0.041 0.000 0.364 55 T C 0.078 174.829 174.700 0.085 0.000 1.161 55 T CA -0.081 62.117 62.100 0.164 0.000 1.155 55 T CB 0.317 69.249 68.868 0.107 0.000 1.060 55 T HN 0.943 nan 8.240 nan 0.000 0.513 56 S N 2.906 118.545 115.700 -0.103 0.000 2.576 56 S HA 0.519 4.964 4.470 -0.041 0.000 0.276 56 S C 0.861 175.319 174.600 -0.237 0.000 1.339 56 S CA -0.734 57.147 58.200 -0.532 0.000 1.039 56 S CB 0.938 63.868 63.200 -0.449 0.000 0.902 56 S HN 0.562 nan 8.310 nan 0.000 0.516 57 L N 0.527 121.609 121.223 -0.235 0.000 2.641 57 L HA 0.500 4.816 4.340 -0.041 0.000 0.207 57 L C 1.210 178.055 176.870 -0.041 0.000 1.049 57 L CA -0.033 54.749 54.840 -0.097 0.000 0.866 57 L CB 0.152 42.169 42.059 -0.070 0.000 1.264 57 L HN 0.677 nan 8.230 nan 0.000 0.483 58 R N -0.200 120.264 120.500 -0.059 0.000 2.734 58 R HA 0.587 4.902 4.340 -0.041 0.000 0.271 58 R C -2.025 174.222 176.300 -0.090 0.000 1.021 58 R CA -0.606 55.481 56.100 -0.022 0.000 0.893 58 R CB 2.906 33.182 30.300 -0.040 0.000 1.244 58 R HN -0.009 nan 8.270 nan 0.000 0.464 59 I N 4.191 124.685 120.570 -0.127 0.000 2.545 59 I HA 0.534 4.679 4.170 -0.041 0.000 0.292 59 I C -1.601 174.431 176.117 -0.142 0.000 1.040 59 I CA -0.940 60.215 61.300 -0.243 0.000 1.068 59 I CB 1.699 39.355 38.000 -0.574 0.000 1.251 59 I HN 0.647 nan 8.210 nan 0.000 0.424 60 L N 4.827 126.004 121.223 -0.077 0.000 2.465 60 L HA 0.652 4.967 4.340 -0.041 0.000 0.257 60 L C -1.683 175.205 176.870 0.029 0.000 0.988 60 L CA -0.818 54.000 54.840 -0.037 0.000 0.827 60 L CB 1.943 43.985 42.059 -0.029 0.000 1.397 60 L HN 0.528 nan 8.230 nan 0.000 0.410 61 N N 1.897 120.607 118.700 0.016 0.000 2.485 61 N HA 0.198 4.914 4.740 -0.041 0.000 0.243 61 N C -0.277 175.250 175.510 0.029 0.000 0.987 61 N CA -0.397 52.687 53.050 0.056 0.000 0.940 61 N CB 0.926 39.423 38.487 0.018 0.000 1.122 61 N HN 0.879 nan 8.380 nan 0.000 0.509 62 N N 3.117 121.846 118.700 0.048 0.000 2.322 62 N HA 0.147 4.863 4.740 -0.041 0.000 0.194 62 N C 1.090 176.543 175.510 -0.094 0.000 1.126 62 N CA 0.433 53.495 53.050 0.019 0.000 0.845 62 N CB 0.078 38.613 38.487 0.079 0.000 0.976 62 N HN 0.657 nan 8.380 nan 0.000 0.475 63 G N -0.221 108.509 108.800 -0.116 0.000 2.241 63 G HA2 -0.323 3.613 3.960 -0.041 0.000 0.244 63 G HA3 -0.323 3.613 3.960 -0.041 0.000 0.244 63 G C 0.619 175.308 174.900 -0.352 0.000 0.998 63 G CA 0.501 45.423 45.100 -0.298 0.000 0.621 63 G HN 0.613 nan 8.290 nan 0.000 0.519 64 H N -0.826 118.326 119.070 0.137 0.000 3.255 64 H HA 0.562 5.125 4.556 0.012 0.000 0.256 64 H C 0.976 176.436 175.328 0.220 0.000 1.049 64 H CA 0.945 57.149 56.048 0.260 0.000 1.202 64 H CB 1.295 31.128 29.762 0.118 0.000 1.497 64 H HN 0.525 nan 8.280 nan 0.000 0.503 65 T N -0.523 114.158 114.554 0.211 0.000 2.660 65 T HA 0.343 4.668 4.350 -0.041 0.000 0.299 65 T C -1.994 172.841 174.700 0.223 0.000 1.763 65 T CA -0.799 61.381 62.100 0.133 0.000 0.959 65 T CB 0.132 68.965 68.868 -0.059 0.000 1.935 65 T HN 0.118 nan 8.240 nan 0.000 0.470 66 F N 1.105 121.149 119.950 0.157 0.000 2.507 66 F HA 0.798 5.288 4.527 -0.061 0.000 0.325 66 F C -0.516 175.312 175.800 0.046 0.000 1.116 66 F CA -0.882 57.143 58.000 0.042 0.000 0.930 66 F CB 0.926 39.897 39.000 -0.048 0.000 1.146 66 F HN 0.522 nan 8.300 nan 0.000 0.447 67 N N 1.984 120.734 118.700 0.083 0.000 2.361 67 N HA 0.632 5.348 4.740 -0.041 0.000 0.302 67 N C -1.671 173.755 175.510 -0.141 0.000 1.074 67 N CA -1.102 51.927 53.050 -0.036 0.000 0.850 67 N CB 2.712 41.184 38.487 -0.024 0.000 1.228 67 N HN 0.441 nan 8.380 nan 0.000 0.491 68 V N 1.978 121.659 119.914 -0.388 0.000 2.347 68 V HA 0.209 4.304 4.120 -0.041 0.000 0.280 68 V C -0.197 175.674 176.094 -0.373 0.000 1.021 68 V CA -0.510 61.465 62.300 -0.542 0.000 0.847 68 V CB 1.044 32.228 31.823 -1.064 0.000 0.990 68 V HN 0.665 nan 8.190 nan 0.000 0.444 69 E N 3.985 124.019 120.200 -0.277 0.000 2.242 69 E HA 0.625 4.950 4.350 -0.041 0.000 0.275 69 E C -1.382 175.034 176.600 -0.307 0.000 1.002 69 E CA -0.352 55.966 56.400 -0.137 0.000 0.841 69 E CB 1.732 31.382 29.700 -0.084 0.000 1.109 69 E HN 0.485 nan 8.360 nan 0.000 0.394 70 F N 0.429 120.371 119.950 -0.014 0.000 2.579 70 F HA 0.175 4.677 4.527 -0.040 0.000 0.324 70 F C 0.078 175.901 175.800 0.038 0.000 1.058 70 F CA -1.151 56.861 58.000 0.019 0.000 0.944 70 F CB 1.380 40.384 39.000 0.006 0.000 1.245 70 F HN 0.312 nan 8.300 nan 0.000 0.477 71 D N 1.428 121.953 120.400 0.208 0.000 2.344 71 D HA 0.090 4.706 4.640 -0.041 0.000 0.253 71 D C -0.120 176.293 176.300 0.188 0.000 1.255 71 D CA -0.142 53.950 54.000 0.154 0.000 0.894 71 D CB 0.323 41.188 40.800 0.109 0.000 1.067 71 D HN 0.486 nan 8.370 nan 0.000 0.492 72 D N 1.428 121.957 120.400 0.214 0.000 2.615 72 D HA -0.032 4.583 4.640 -0.041 0.000 0.236 72 D C 0.631 177.089 176.300 0.264 0.000 1.233 72 D CA -0.252 53.900 54.000 0.253 0.000 0.829 72 D CB -0.300 40.758 40.800 0.430 0.000 1.024 72 D HN 0.209 nan 8.370 nan 0.000 0.490 73 S N -1.251 114.557 115.700 0.180 0.000 2.562 73 S HA 0.077 4.522 4.470 -0.041 0.000 0.221 73 S C 0.677 175.349 174.600 0.120 0.000 0.975 73 S CA -0.047 58.248 58.200 0.157 0.000 0.918 73 S CB 0.051 63.318 63.200 0.112 0.000 0.772 73 S HN 0.306 nan 8.310 nan 0.000 0.531 74 Q N -0.178 119.678 119.800 0.093 0.000 2.590 74 Q HA 0.319 4.635 4.340 -0.041 0.000 0.295 74 Q C -1.979 174.035 176.000 0.023 0.000 0.973 74 Q CA -0.926 54.908 55.803 0.053 0.000 0.768 74 Q CB 1.006 29.773 28.738 0.047 0.000 1.479 74 Q HN 0.010 nan 8.270 nan 0.000 0.419 75 D N 1.608 122.007 120.400 -0.002 0.000 2.600 75 D HA 0.067 4.683 4.640 -0.041 0.000 0.226 75 D C 0.192 176.500 176.300 0.012 0.000 1.119 75 D CA 0.513 54.502 54.000 -0.019 0.000 1.051 75 D CB 0.359 41.140 40.800 -0.032 0.000 1.106 75 D HN 0.281 nan 8.370 nan 0.000 0.491 76 K N 0.276 120.694 120.400 0.030 0.000 2.141 76 K HA 0.227 4.523 4.320 -0.041 0.000 0.202 76 K C 0.610 177.253 176.600 0.071 0.000 1.045 76 K CA 0.339 56.658 56.287 0.053 0.000 0.971 76 K CB 0.648 33.192 32.500 0.073 0.000 0.795 76 K HN 0.145 nan 8.250 nan 0.000 0.459 77 A N 1.943 124.802 122.820 0.064 0.000 2.410 77 A HA 0.480 4.776 4.320 -0.041 0.000 0.289 77 A C -0.539 177.146 177.584 0.169 0.000 1.200 77 A CA -0.687 51.426 52.037 0.128 0.000 0.751 77 A CB 0.724 19.656 19.000 -0.113 0.000 1.161 77 A HN 0.031 nan 8.150 nan 0.000 0.459 78 V N 0.447 120.487 119.914 0.210 0.000 3.074 78 V HA 0.936 5.032 4.120 -0.041 0.000 0.314 78 V C -1.034 175.115 176.094 0.092 0.000 1.117 78 V CA -1.045 61.342 62.300 0.145 0.000 1.014 78 V CB 1.769 33.607 31.823 0.025 0.000 1.057 78 V HN 0.993 nan 8.190 nan 0.000 0.438 79 L N 2.872 124.104 121.223 0.015 0.000 2.385 79 L HA 0.890 5.205 4.340 -0.041 0.000 0.273 79 L C -0.418 176.381 176.870 -0.119 0.000 0.990 79 L CA -0.047 54.687 54.840 -0.176 0.000 0.821 79 L CB 1.596 43.354 42.059 -0.502 0.000 1.279 79 L HN 1.114 nan 8.230 nan 0.000 0.412 80 K N 3.016 123.330 120.400 -0.143 0.000 2.507 80 K HA 0.898 5.193 4.320 -0.041 0.000 0.284 80 K C -0.168 176.358 176.600 -0.124 0.000 1.038 80 K CA -0.556 55.679 56.287 -0.087 0.000 0.903 80 K CB 0.993 33.469 32.500 -0.039 0.000 1.531 80 K HN 1.042 nan 8.250 nan 0.000 0.430 81 G N -0.520 108.230 108.800 -0.084 0.000 2.584 81 G HA2 0.157 4.093 3.960 -0.041 0.000 0.229 81 G HA3 0.157 4.093 3.960 -0.041 0.000 0.229 81 G C 0.586 175.423 174.900 -0.106 0.000 1.320 81 G CA 0.623 45.678 45.100 -0.075 0.000 0.891 81 G HN 1.784 nan 8.290 nan 0.000 0.573 82 G N -0.645 108.116 108.800 -0.066 0.000 2.611 82 G HA2 -0.066 3.870 3.960 -0.041 0.000 0.301 82 G HA3 -0.066 3.870 3.960 -0.041 0.000 0.301 82 G C -0.350 174.549 174.900 -0.003 0.000 1.233 82 G CA 1.753 46.822 45.100 -0.053 0.000 0.993 82 G HN 1.609 nan 8.290 nan 0.000 0.553 83 P HA 0.278 nan 4.420 nan 0.000 0.261 83 P C 0.597 177.868 177.300 -0.048 0.000 1.268 83 P CA 0.179 63.277 63.100 -0.005 0.000 0.833 83 P CB 0.014 31.728 31.700 0.024 0.000 1.231 84 L N 0.405 121.571 121.223 -0.096 0.000 2.375 84 L HA 0.401 4.717 4.340 -0.041 0.000 0.271 84 L C 0.249 177.140 176.870 0.035 0.000 1.107 84 L CA -0.428 54.378 54.840 -0.056 0.000 0.806 84 L CB 0.486 42.445 42.059 -0.167 0.000 1.146 84 L HN -0.244 nan 8.230 nan 0.000 0.447 85 D N 1.950 122.415 120.400 0.110 0.000 2.408 85 D HA 0.569 5.185 4.640 -0.041 0.000 0.243 85 D C 0.301 176.654 176.300 0.087 0.000 1.075 85 D CA 0.293 54.334 54.000 0.069 0.000 0.832 85 D CB 1.945 42.772 40.800 0.046 0.000 1.162 85 D HN 0.780 nan 8.370 nan 0.000 0.515 86 G N 1.763 110.579 108.800 0.026 0.000 2.710 86 G HA2 -0.137 3.799 3.960 -0.041 0.000 0.668 86 G HA3 -0.137 3.799 3.960 -0.041 0.000 0.668 86 G C -0.481 174.419 174.900 0.000 0.000 1.320 86 G CA -0.934 44.139 45.100 -0.044 0.000 0.860 86 G HN 0.423 nan 8.290 nan 0.000 0.538 87 T N 0.774 115.260 114.554 -0.114 0.000 2.837 87 T HA 0.613 4.939 4.350 -0.041 0.000 0.285 87 T C -0.867 173.710 174.700 -0.204 0.000 0.984 87 T CA 0.130 62.182 62.100 -0.080 0.000 1.049 87 T CB 1.152 69.953 68.868 -0.113 0.000 0.947 87 T HN 0.488 nan 8.240 nan 0.000 0.472 88 Y N 1.440 121.635 120.300 -0.174 0.000 2.341 88 Y HA 0.461 4.986 4.550 -0.042 0.000 0.338 88 Y C 0.753 176.546 175.900 -0.178 0.000 0.965 88 Y CA -1.027 56.960 58.100 -0.188 0.000 1.108 88 Y CB 1.343 39.719 38.460 -0.140 0.000 1.180 88 Y HN 0.366 nan 8.280 nan 0.000 0.458 89 R N 2.585 122.893 120.500 -0.321 0.000 2.297 89 R HA 0.365 4.681 4.340 -0.041 0.000 0.308 89 R C -0.976 175.221 176.300 -0.172 0.000 1.029 89 R CA -1.093 54.807 56.100 -0.333 0.000 0.929 89 R CB 1.079 30.939 30.300 -0.733 0.000 1.046 89 R HN 0.554 nan 8.270 nan 0.000 0.461 90 L N 4.711 125.867 121.223 -0.113 0.000 2.410 90 L HA 0.099 4.415 4.340 -0.041 0.000 0.273 90 L C 0.532 177.322 176.870 -0.133 0.000 1.144 90 L CA 0.827 55.431 54.840 -0.394 0.000 0.863 90 L CB 0.532 42.216 42.059 -0.625 0.000 1.140 90 L HN 0.792 nan 8.230 nan 0.000 0.463 91 I N 2.613 123.181 120.570 -0.003 0.000 3.718 91 I HA 0.181 4.326 4.170 -0.041 0.000 0.297 91 I C -0.317 175.906 176.117 0.178 0.000 1.220 91 I CA 0.084 61.496 61.300 0.187 0.000 1.381 91 I CB 0.287 38.473 38.000 0.310 0.000 1.238 91 I HN 0.904 nan 8.210 nan 0.000 0.448 92 Q N 0.498 120.361 119.800 0.105 0.000 2.702 92 Q HA 0.378 4.694 4.340 -0.041 0.000 0.289 92 Q C -1.311 174.787 176.000 0.164 0.000 0.923 92 Q CA -0.801 55.105 55.803 0.172 0.000 0.787 92 Q CB 1.290 30.077 28.738 0.081 0.000 1.476 92 Q HN 0.151 nan 8.270 nan 0.000 0.402 93 F N -1.099 118.928 119.950 0.128 0.000 2.599 93 F HA 0.920 5.427 4.527 -0.035 0.000 0.311 93 F C -1.058 174.694 175.800 -0.080 0.000 1.076 93 F CA -0.581 57.385 58.000 -0.058 0.000 0.937 93 F CB 1.942 40.872 39.000 -0.117 0.000 1.282 93 F HN 0.887 nan 8.300 nan 0.000 0.460 94 H N -0.227 118.893 119.070 0.083 0.000 2.960 94 H HA 0.643 5.178 4.556 -0.035 0.000 0.323 94 H C -2.252 172.866 175.328 -0.351 0.000 1.326 94 H CA -1.080 54.868 56.048 -0.168 0.000 1.124 94 H CB 1.852 31.533 29.762 -0.135 0.000 1.853 94 H HN 0.654 nan 8.280 nan 0.000 0.536 95 F N -0.142 119.708 119.950 -0.168 0.000 2.598 95 F HA 0.497 4.995 4.527 -0.048 0.000 0.327 95 F C 0.189 175.949 175.800 -0.066 0.000 1.057 95 F CA -0.644 57.347 58.000 -0.015 0.000 0.957 95 F CB 1.857 40.919 39.000 0.103 0.000 1.278 95 F HN 0.421 nan 8.300 nan 0.000 0.484 96 H N 0.054 119.423 119.070 0.498 0.000 2.667 96 H HA 0.343 4.878 4.556 -0.035 0.000 0.353 96 H C -1.565 174.052 175.328 0.482 0.000 1.072 96 H CA -0.913 55.290 56.048 0.259 0.000 1.214 96 H CB 2.122 32.022 29.762 0.229 0.000 1.600 96 H HN 0.807 nan 8.280 nan 0.000 0.527 97 W N 1.576 123.122 121.300 0.410 0.000 3.042 97 W HA 0.687 5.311 4.660 -0.060 0.000 0.342 97 W C -0.775 175.964 176.519 0.367 0.000 1.240 97 W CA -1.329 56.228 57.345 0.353 0.000 1.166 97 W CB 0.496 30.190 29.460 0.391 0.000 1.469 97 W HN 0.691 nan 8.180 nan 0.000 0.579 98 G N -0.199 108.892 108.800 0.485 0.000 2.601 98 G HA2 0.431 4.366 3.960 -0.041 0.000 0.317 98 G HA3 0.431 4.366 3.960 -0.041 0.000 0.317 98 G C 0.217 175.357 174.900 0.399 0.000 1.246 98 G CA -0.436 44.914 45.100 0.416 0.000 1.012 98 G HN 0.906 nan 8.290 nan 0.000 0.494 99 S N -1.474 114.411 115.700 0.310 0.000 2.528 99 S HA 0.293 4.739 4.470 -0.041 0.000 0.219 99 S C 0.642 175.350 174.600 0.180 0.000 0.985 99 S CA 0.075 58.419 58.200 0.240 0.000 0.914 99 S CB -0.247 63.070 63.200 0.196 0.000 0.776 99 S HN 0.298 nan 8.310 nan 0.000 0.526 100 L N 0.612 121.936 121.223 0.168 0.000 2.376 100 L HA 0.470 4.786 4.340 -0.041 0.000 0.258 100 L C -0.199 176.728 176.870 0.095 0.000 1.013 100 L CA -0.892 54.014 54.840 0.110 0.000 0.822 100 L CB 1.682 43.795 42.059 0.090 0.000 1.388 100 L HN -0.186 nan 8.230 nan 0.000 0.413 101 D N 1.110 121.545 120.400 0.059 0.000 2.309 101 D HA -0.075 4.540 4.640 -0.041 0.000 0.212 101 D C 1.654 177.964 176.300 0.016 0.000 0.968 101 D CA 1.146 55.171 54.000 0.042 0.000 0.882 101 D CB 0.108 40.920 40.800 0.021 0.000 0.918 101 D HN 0.784 nan 8.370 nan 0.000 0.503 102 G N -0.224 108.577 108.800 0.003 0.000 2.985 102 G HA2 0.021 3.957 3.960 -0.041 0.000 0.209 102 G HA3 0.021 3.957 3.960 -0.041 0.000 0.209 102 G C 0.363 175.214 174.900 -0.081 0.000 1.165 102 G CA -0.095 44.980 45.100 -0.041 0.000 0.776 102 G HN 0.356 nan 8.290 nan 0.000 0.541 103 Q N -3.254 116.503 119.800 -0.072 0.000 2.482 103 Q HA 0.609 4.924 4.340 -0.041 0.000 0.286 103 Q C 0.038 175.908 176.000 -0.217 0.000 1.007 103 Q CA -0.527 55.142 55.803 -0.224 0.000 0.801 103 Q CB 1.535 30.183 28.738 -0.150 0.000 1.455 103 Q HN 0.326 nan 8.270 nan 0.000 0.398 104 G N 0.651 109.097 108.800 -0.590 0.000 3.505 104 G HA2 -0.138 3.797 3.960 -0.041 0.000 0.210 104 G HA3 -0.138 3.797 3.960 -0.041 0.000 0.210 104 G C 0.048 174.820 174.900 -0.214 0.000 1.047 104 G CA 0.095 45.013 45.100 -0.303 0.000 0.884 104 G HN 1.125 nan 8.290 nan 0.000 0.434 105 S N 0.582 116.211 115.700 -0.118 0.000 2.593 105 S HA 0.563 5.008 4.470 -0.041 0.000 0.269 105 S C 0.832 175.435 174.600 0.005 0.000 1.334 105 S CA 0.669 58.947 58.200 0.130 0.000 1.015 105 S CB 1.999 65.427 63.200 0.380 0.000 0.912 105 S HN 0.397 nan 8.310 nan 0.000 0.541 106 E N 0.589 120.892 120.200 0.173 0.000 2.099 106 E HA 0.041 4.367 4.350 -0.041 0.000 0.191 106 E C -0.106 176.503 176.600 0.014 0.000 0.962 106 E CA 0.471 56.932 56.400 0.102 0.000 0.826 106 E CB -0.138 29.588 29.700 0.044 0.000 0.788 106 E HN 0.767 nan 8.360 nan 0.000 0.461 107 H N 0.648 119.822 119.070 0.173 0.000 2.551 107 H HA 0.171 4.702 4.556 -0.041 0.000 0.358 107 H C 0.041 175.508 175.328 0.232 0.000 1.151 107 H CA 0.380 56.526 56.048 0.164 0.000 1.374 107 H CB 1.076 30.965 29.762 0.212 0.000 1.473 107 H HN 0.011 nan 8.280 nan 0.000 0.574 108 T N -0.971 113.687 114.554 0.174 0.000 2.906 108 T HA 0.612 4.938 4.350 -0.041 0.000 0.295 108 T C -0.924 173.740 174.700 -0.060 0.000 1.075 108 T CA -1.013 61.090 62.100 0.005 0.000 1.005 108 T CB 1.216 70.041 68.868 -0.072 0.000 1.136 108 T HN 0.270 nan 8.240 nan 0.000 0.498 109 V N 2.294 122.123 119.914 -0.142 0.000 2.350 109 V HA 0.373 4.469 4.120 -0.041 0.000 0.285 109 V C -0.460 175.550 176.094 -0.141 0.000 1.014 109 V CA -0.629 61.566 62.300 -0.175 0.000 0.831 109 V CB 0.727 32.491 31.823 -0.099 0.000 1.000 109 V HN 1.113 nan 8.190 nan 0.000 0.433 110 D N 4.580 124.897 120.400 -0.140 0.000 2.708 110 D HA -0.177 4.439 4.640 -0.041 0.000 0.236 110 D C 1.069 177.319 176.300 -0.084 0.000 1.146 110 D CA 0.981 54.931 54.000 -0.084 0.000 0.662 110 D CB -0.461 40.313 40.800 -0.042 0.000 1.059 110 D HN 0.822 nan 8.370 nan 0.000 0.428 111 K N -2.677 117.663 120.400 -0.100 0.000 3.553 111 K HA -0.258 4.038 4.320 -0.041 0.000 0.303 111 K C 0.568 177.089 176.600 -0.132 0.000 1.327 111 K CA 1.368 57.597 56.287 -0.097 0.000 0.983 111 K CB -1.337 31.120 32.500 -0.071 0.000 1.275 111 K HN 0.600 nan 8.250 nan 0.000 0.453 112 K N 2.463 122.759 120.400 -0.173 0.000 2.322 112 K HA 0.131 4.426 4.320 -0.041 0.000 0.283 112 K C -0.426 175.974 176.600 -0.334 0.000 1.042 112 K CA 0.100 56.226 56.287 -0.268 0.000 0.958 112 K CB 0.534 32.833 32.500 -0.336 0.000 0.984 112 K HN -0.022 nan 8.250 nan 0.000 0.473 113 K N 3.447 123.645 120.400 -0.337 0.000 2.159 113 K HA 0.212 4.508 4.320 -0.041 0.000 0.266 113 K C -0.928 175.447 176.600 -0.374 0.000 0.975 113 K CA -0.653 55.455 56.287 -0.298 0.000 0.865 113 K CB 0.981 33.313 32.500 -0.280 0.000 1.087 113 K HN 0.399 nan 8.250 nan 0.000 0.446 114 Y N -0.223 119.976 120.300 -0.169 0.000 2.545 114 Y HA 0.229 4.754 4.550 -0.042 0.000 0.324 114 Y C 1.360 177.253 175.900 -0.012 0.000 1.220 114 Y CA -0.303 57.754 58.100 -0.072 0.000 1.290 114 Y CB 1.184 39.642 38.460 -0.005 0.000 1.355 114 Y HN 0.736 nan 8.280 nan 0.000 0.516 115 A N 0.769 123.725 122.820 0.226 0.000 1.969 115 A HA 0.356 4.652 4.320 -0.041 0.000 0.218 115 A C 0.766 178.501 177.584 0.252 0.000 1.169 115 A CA 1.666 53.805 52.037 0.170 0.000 0.635 115 A CB -0.537 18.544 19.000 0.134 0.000 0.810 115 A HN 0.750 nan 8.150 nan 0.000 0.445 116 A N -1.752 121.267 122.820 0.332 0.000 2.564 116 A HA 0.663 4.958 4.320 -0.041 0.000 0.291 116 A C -1.044 176.805 177.584 0.441 0.000 1.102 116 A CA -0.191 52.107 52.037 0.435 0.000 0.660 116 A CB 0.744 20.059 19.000 0.524 0.000 1.283 116 A HN 0.231 nan 8.150 nan 0.000 0.430 117 E N 0.036 120.507 120.200 0.451 0.000 2.278 117 E HA 0.510 4.835 4.350 -0.041 0.000 0.272 117 E C -2.020 174.672 176.600 0.153 0.000 0.890 117 E CA -0.624 55.951 56.400 0.292 0.000 0.770 117 E CB 1.719 31.573 29.700 0.256 0.000 1.212 117 E HN 0.765 nan 8.360 nan 0.000 0.415 118 L N 4.646 125.883 121.223 0.024 0.000 2.289 118 L HA 0.433 4.749 4.340 -0.041 0.000 0.285 118 L C -1.462 175.297 176.870 -0.186 0.000 1.049 118 L CA -0.073 54.572 54.840 -0.325 0.000 0.804 118 L CB 0.978 42.816 42.059 -0.368 0.000 1.195 118 L HN 0.640 nan 8.230 nan 0.000 0.428 119 H N 5.478 124.365 119.070 -0.305 0.000 2.587 119 H HA 0.467 4.998 4.556 -0.042 0.000 0.325 119 H C -1.045 174.140 175.328 -0.239 0.000 1.012 119 H CA -0.832 55.095 56.048 -0.201 0.000 1.213 119 H CB 1.398 31.032 29.762 -0.214 0.000 1.431 119 H HN 0.499 nan 8.280 nan 0.000 0.492 120 L N 4.773 126.021 121.223 0.041 0.000 2.264 120 L HA 0.251 4.567 4.340 -0.041 0.000 0.287 120 L C -0.442 176.453 176.870 0.041 0.000 1.039 120 L CA -0.674 54.185 54.840 0.033 0.000 0.829 120 L CB 1.056 43.176 42.059 0.102 0.000 1.211 120 L HN 0.364 nan 8.230 nan 0.000 0.427 121 V N 2.760 122.663 119.914 -0.018 0.000 2.432 121 V HA 0.339 4.434 4.120 -0.041 0.000 0.275 121 V C -0.377 175.701 176.094 -0.027 0.000 1.043 121 V CA -0.568 61.774 62.300 0.071 0.000 0.925 121 V CB 0.688 32.622 31.823 0.186 0.000 0.985 121 V HN 0.620 nan 8.190 nan 0.000 0.466 122 H N 3.244 122.403 119.070 0.148 0.000 2.821 122 H HA 0.671 5.203 4.556 -0.039 0.000 0.373 122 H C -0.759 174.799 175.328 0.384 0.000 1.165 122 H CA -0.752 55.410 56.048 0.189 0.000 1.154 122 H CB 1.631 31.448 29.762 0.093 0.000 1.765 122 H HN 0.789 nan 8.280 nan 0.000 0.549 123 W N 0.899 122.444 121.300 0.407 0.000 2.819 123 W HA 0.430 5.065 4.660 -0.041 0.000 0.337 123 W C -0.738 175.816 176.519 0.059 0.000 1.077 123 W CA -0.903 56.614 57.345 0.287 0.000 1.226 123 W CB 1.002 30.613 29.460 0.252 0.000 1.419 123 W HN 0.448 nan 8.180 nan 0.000 0.502 124 N N 3.246 121.937 118.700 -0.015 0.000 2.434 124 N HA -0.014 4.701 4.740 -0.041 0.000 0.268 124 N C 0.690 176.087 175.510 -0.188 0.000 1.256 124 N CA 0.648 53.340 53.050 -0.596 0.000 0.914 124 N CB 0.858 39.062 38.487 -0.473 0.000 1.088 124 N HN 0.534 nan 8.380 nan 0.000 0.478 128 Y N 1.511 121.860 120.300 0.082 0.000 2.466 128 Y HA 0.340 4.866 4.550 -0.041 0.000 0.272 128 Y C 1.777 177.739 175.900 0.103 0.000 1.169 128 Y CA 0.763 58.911 58.100 0.080 0.000 1.285 128 Y CB 0.810 39.298 38.460 0.048 0.000 1.078 128 Y HN 0.488 nan 8.280 nan 0.000 0.523 129 G N 0.626 109.603 108.800 0.296 0.000 2.990 129 G HA2 -0.356 3.579 3.960 -0.041 0.000 0.225 129 G HA3 -0.356 3.579 3.960 -0.041 0.000 0.225 129 G C -0.055 174.933 174.900 0.147 0.000 1.304 129 G CA 0.740 45.978 45.100 0.229 0.000 0.816 129 G HN 0.504 nan 8.290 nan 0.000 0.528 130 D N -1.814 118.480 120.400 -0.177 0.000 2.615 130 D HA 0.560 5.176 4.640 -0.041 0.000 0.267 130 D C 0.567 176.284 176.300 -0.972 0.000 1.236 130 D CA -0.260 53.288 54.000 -0.753 0.000 0.839 130 D CB -0.003 40.601 40.800 -0.327 0.000 1.380 130 D HN 0.307 nan 8.370 nan 0.000 0.433 131 F N 1.019 120.123 119.950 -1.409 0.000 2.120 131 F HA 0.022 4.528 4.527 -0.035 0.000 0.300 131 F C 2.180 177.746 175.800 -0.390 0.000 1.095 131 F CA 2.586 60.031 58.000 -0.925 0.000 1.249 131 F CB -0.406 38.158 39.000 -0.727 0.000 0.995 131 F HN 0.523 nan 8.300 nan 0.000 0.480 132 G N 0.210 108.894 108.800 -0.193 0.000 2.450 132 G HA2 -0.246 3.690 3.960 -0.041 0.000 0.220 132 G HA3 -0.246 3.690 3.960 -0.041 0.000 0.220 132 G C 1.716 176.482 174.900 -0.223 0.000 1.130 132 G CA 0.774 45.781 45.100 -0.155 0.000 0.760 132 G HN 0.214 nan 8.290 nan 0.000 0.557 133 K N 0.656 120.928 120.400 -0.214 0.000 2.243 133 K HA 0.247 4.543 4.320 -0.041 0.000 0.201 133 K C 2.773 179.204 176.600 -0.282 0.000 1.051 133 K CA 0.850 57.030 56.287 -0.179 0.000 0.970 133 K CB -0.404 32.056 32.500 -0.066 0.000 0.755 133 K HN 0.256 nan 8.250 nan 0.000 0.465 134 A N 1.533 124.183 122.820 -0.282 0.000 1.933 134 A HA -0.109 4.187 4.320 -0.041 0.000 0.218 134 A C 2.024 179.375 177.584 -0.389 0.000 1.175 134 A CA 1.641 53.514 52.037 -0.272 0.000 0.628 134 A CB -0.679 18.291 19.000 -0.050 0.000 0.814 134 A HN 0.140 nan 8.150 nan 0.000 0.444 135 V N -0.943 118.685 119.914 -0.477 0.000 3.590 135 V HA -0.038 4.057 4.120 -0.041 0.000 0.272 135 V C 1.239 177.180 176.094 -0.255 0.000 1.233 135 V CA 1.426 63.498 62.300 -0.381 0.000 1.182 135 V CB -1.472 30.101 31.823 -0.418 0.000 0.901 135 V HN 0.819 nan 8.190 nan 0.000 0.485 136 Q N -1.150 118.482 119.800 -0.279 0.000 2.171 136 Q HA 0.369 4.685 4.340 -0.041 0.000 0.218 136 Q C -0.012 175.839 176.000 -0.249 0.000 0.822 136 Q CA -0.414 55.258 55.803 -0.218 0.000 0.987 136 Q CB 0.484 29.108 28.738 -0.191 0.000 1.144 136 Q HN 0.634 nan 8.270 nan 0.000 0.494 137 Q N 1.316 120.922 119.800 -0.324 0.000 2.377 137 Q HA 0.299 4.614 4.340 -0.041 0.000 0.271 137 Q C -2.146 173.766 176.000 -0.147 0.000 1.077 137 Q CA -2.167 53.448 55.803 -0.312 0.000 0.820 137 Q CB 2.022 30.345 28.738 -0.692 0.000 1.347 137 Q HN -0.047 nan 8.270 nan 0.000 0.444 138 P HA -0.124 nan 4.420 nan 0.000 0.223 138 P C 0.115 177.434 177.300 0.032 0.000 1.151 138 P CA 1.261 64.357 63.100 -0.008 0.000 0.787 138 P CB 0.426 32.134 31.700 0.012 0.000 0.788 139 D N -1.546 118.901 120.400 0.078 0.000 2.623 139 D HA 0.135 4.750 4.640 -0.041 0.000 0.252 139 D C 1.535 178.005 176.300 0.282 0.000 1.294 139 D CA -0.448 53.654 54.000 0.171 0.000 0.824 139 D CB -0.909 40.010 40.800 0.199 0.000 1.070 139 D HN 0.005 nan 8.370 nan 0.000 0.487 140 G N 0.237 109.129 108.800 0.154 0.000 2.464 140 G HA2 0.146 4.082 3.960 -0.041 0.000 0.217 140 G HA3 0.146 4.082 3.960 -0.041 0.000 0.217 140 G C 0.624 175.699 174.900 0.293 0.000 1.138 140 G CA 0.306 45.516 45.100 0.183 0.000 0.793 140 G HN 0.287 nan 8.290 nan 0.000 0.539 141 L N -0.345 121.021 121.223 0.237 0.000 2.354 141 L HA 0.758 5.074 4.340 -0.041 0.000 0.264 141 L C -0.641 176.255 176.870 0.043 0.000 1.008 141 L CA -1.168 53.813 54.840 0.235 0.000 0.819 141 L CB 2.503 44.605 42.059 0.072 0.000 1.339 141 L HN -0.005 nan 8.230 nan 0.000 0.420 142 A N 1.932 124.704 122.820 -0.079 0.000 2.353 142 A HA 0.768 5.064 4.320 -0.041 0.000 0.299 142 A C -1.165 176.232 177.584 -0.312 0.000 1.089 142 A CA -0.450 51.320 52.037 -0.445 0.000 0.736 142 A CB 1.581 20.020 19.000 -0.935 0.000 1.195 142 A HN 0.342 nan 8.150 nan 0.000 0.447 143 V N 3.186 122.770 119.914 -0.551 0.000 2.448 143 V HA 0.424 4.520 4.120 -0.041 0.000 0.295 143 V C -0.621 175.240 176.094 -0.388 0.000 1.025 143 V CA -0.553 61.422 62.300 -0.541 0.000 0.859 143 V CB 1.468 32.583 31.823 -1.180 0.000 0.988 143 V HN 0.816 nan 8.190 nan 0.000 0.431 144 L N 4.931 126.087 121.223 -0.112 0.000 2.257 144 L HA 0.803 5.119 4.340 -0.041 0.000 0.290 144 L C 0.558 177.481 176.870 0.089 0.000 1.044 144 L CA 0.380 55.202 54.840 -0.030 0.000 0.810 144 L CB 0.810 42.874 42.059 0.009 0.000 1.193 144 L HN 0.730 nan 8.230 nan 0.000 0.425 145 G N 6.319 115.210 108.800 0.151 0.000 2.343 145 G HA2 0.635 4.571 3.960 -0.041 0.000 0.319 145 G HA3 0.635 4.571 3.960 -0.041 0.000 0.319 145 G C -0.924 173.926 174.900 -0.083 0.000 1.126 145 G CA -0.429 44.788 45.100 0.195 0.000 0.889 145 G HN 0.587 nan 8.290 nan 0.000 0.457 146 I N 1.659 122.162 120.570 -0.111 0.000 2.466 146 I HA 0.310 4.455 4.170 -0.041 0.000 0.289 146 I C -0.809 175.206 176.117 -0.169 0.000 1.026 146 I CA -0.682 60.517 61.300 -0.169 0.000 1.078 146 I CB 2.077 40.048 38.000 -0.048 0.000 1.249 146 I HN 0.246 nan 8.210 nan 0.000 0.429 147 F N 6.053 125.972 119.950 -0.051 0.000 2.429 147 F HA 0.375 4.877 4.527 -0.041 0.000 0.348 147 F C -0.048 175.693 175.800 -0.098 0.000 1.109 147 F CA -0.362 57.520 58.000 -0.197 0.000 1.232 147 F CB 0.589 39.105 39.000 -0.807 0.000 1.157 147 F HN 0.152 nan 8.300 nan 0.000 0.564 148 L N 3.587 124.955 121.223 0.242 0.000 2.333 148 L HA 0.441 4.756 4.340 -0.041 0.000 0.280 148 L C -0.334 176.685 176.870 0.248 0.000 1.004 148 L CA -0.665 54.306 54.840 0.219 0.000 0.820 148 L CB 1.698 43.909 42.059 0.252 0.000 1.247 148 L HN 0.601 nan 8.230 nan 0.000 0.416 149 K N 2.047 122.572 120.400 0.209 0.000 2.267 149 K HA 0.793 5.088 4.320 -0.041 0.000 0.246 149 K C -1.144 175.522 176.600 0.110 0.000 0.954 149 K CA -0.913 55.507 56.287 0.221 0.000 0.824 149 K CB 2.003 34.663 32.500 0.266 0.000 1.167 149 K HN 0.163 nan 8.250 nan 0.000 0.431 150 V N 1.907 121.865 119.914 0.074 0.000 2.461 150 V HA 0.469 4.565 4.120 -0.041 0.000 0.275 150 V C 0.543 176.651 176.094 0.024 0.000 1.047 150 V CA 0.775 63.091 62.300 0.026 0.000 0.955 150 V CB 0.367 32.194 31.823 0.007 0.000 0.988 150 V HN 1.099 nan 8.190 nan 0.000 0.471 151 G N 3.722 112.530 108.800 0.013 0.000 3.074 151 G HA2 0.221 4.157 3.960 -0.041 0.000 0.127 151 G HA3 0.221 4.157 3.960 -0.041 0.000 0.127 151 G C -0.281 174.621 174.900 0.004 0.000 1.216 151 G CA -0.091 45.017 45.100 0.013 0.000 1.390 151 G HN 0.549 nan 8.290 nan 0.000 0.676 152 S N 0.709 116.415 115.700 0.010 0.000 2.603 152 S HA 0.615 5.061 4.470 -0.041 0.000 0.268 152 S C 0.655 175.257 174.600 0.004 0.000 1.317 152 S CA 0.206 58.410 58.200 0.006 0.000 1.012 152 S CB 1.317 64.524 63.200 0.011 0.000 0.926 152 S HN 1.202 nan 8.310 nan 0.000 0.539 153 A N 1.572 124.393 122.820 0.001 0.000 2.445 153 A HA 0.417 4.713 4.320 -0.041 0.000 0.242 153 A C 0.164 177.759 177.584 0.019 0.000 1.075 153 A CA -0.136 51.901 52.037 0.000 0.000 0.777 153 A CB 0.014 19.013 19.000 -0.001 0.000 1.013 153 A HN 0.538 nan 8.150 nan 0.000 0.493 154 K N 2.795 123.212 120.400 0.029 0.000 2.347 154 K HA 0.452 4.748 4.320 -0.041 0.000 0.262 154 K C -2.313 174.331 176.600 0.073 0.000 1.052 154 K CA -2.323 53.998 56.287 0.057 0.000 0.946 154 K CB 1.039 33.586 32.500 0.079 0.000 1.220 154 K HN 0.279 nan 8.250 nan 0.000 0.450 155 P HA -0.156 nan 4.420 nan 0.000 0.216 155 P C 0.932 178.301 177.300 0.115 0.000 1.157 155 P CA 1.433 64.576 63.100 0.073 0.000 0.880 155 P CB 0.218 31.950 31.700 0.053 0.000 0.791 156 G N -0.774 108.102 108.800 0.127 0.000 2.501 156 G HA2 -0.217 3.719 3.960 -0.041 0.000 0.220 156 G HA3 -0.217 3.719 3.960 -0.041 0.000 0.220 156 G C 1.309 176.415 174.900 0.343 0.000 1.114 156 G CA 0.295 45.505 45.100 0.184 0.000 0.757 156 G HN 0.246 nan 8.290 nan 0.000 0.559 157 L N -0.393 120.999 121.223 0.281 0.000 2.529 157 L HA 0.308 4.624 4.340 -0.041 0.000 0.223 157 L C 2.473 179.492 176.870 0.248 0.000 1.113 157 L CA 0.908 55.938 54.840 0.317 0.000 0.861 157 L CB 0.080 42.273 42.059 0.224 0.000 1.012 157 L HN 0.160 nan 8.230 nan 0.000 0.461 158 Q N 0.219 120.136 119.800 0.194 0.000 2.135 158 Q HA -0.220 4.095 4.340 -0.041 0.000 0.204 158 Q C 2.075 178.177 176.000 0.169 0.000 0.981 158 Q CA 1.798 57.684 55.803 0.138 0.000 0.856 158 Q CB -0.061 28.735 28.738 0.097 0.000 0.902 158 Q HN 0.441 nan 8.270 nan 0.000 0.425 159 K N -1.053 119.504 120.400 0.262 0.000 2.147 159 K HA -0.100 4.195 4.320 -0.041 0.000 0.205 159 K C 1.889 178.689 176.600 0.333 0.000 1.049 159 K CA 1.328 57.793 56.287 0.297 0.000 0.936 159 K CB 0.014 32.742 32.500 0.381 0.000 0.722 159 K HN 0.092 nan 8.250 nan 0.000 0.446 160 V N 0.528 120.600 119.914 0.263 0.000 2.323 160 V HA -0.181 3.914 4.120 -0.041 0.000 0.244 160 V C 2.202 178.249 176.094 -0.078 0.000 1.041 160 V CA 1.234 63.552 62.300 0.031 0.000 1.025 160 V CB -0.186 31.679 31.823 0.069 0.000 0.656 160 V HN 0.054 nan 8.190 nan 0.000 0.451 161 V N 0.401 120.327 119.914 0.020 0.000 2.392 161 V HA -0.282 3.813 4.120 -0.041 0.000 0.249 161 V C 2.259 178.317 176.094 -0.061 0.000 1.059 161 V CA 2.255 64.541 62.300 -0.024 0.000 1.051 161 V CB -0.644 31.181 31.823 0.003 0.000 0.658 161 V HN 0.580 nan 8.190 nan 0.000 0.455 162 D N -0.787 119.609 120.400 -0.007 0.000 2.219 162 D HA -0.100 4.515 4.640 -0.041 0.000 0.205 162 D C 1.941 178.222 176.300 -0.033 0.000 0.970 162 D CA 1.078 55.074 54.000 -0.007 0.000 0.851 162 D CB 0.064 40.887 40.800 0.038 0.000 0.943 162 D HN 0.376 nan 8.370 nan 0.000 0.488 163 V N 0.631 120.512 119.914 -0.056 0.000 3.235 163 V HA -0.022 4.074 4.120 -0.041 0.000 0.259 163 V C 2.169 178.138 176.094 -0.208 0.000 1.133 163 V CA 0.357 62.600 62.300 -0.096 0.000 1.128 163 V CB -0.161 31.624 31.823 -0.064 0.000 0.757 163 V HN 0.138 nan 8.190 nan 0.000 0.469 164 L N -0.241 120.808 121.223 -0.290 0.000 2.129 164 L HA -0.221 4.095 4.340 -0.041 0.000 0.212 164 L C 2.332 179.067 176.870 -0.225 0.000 1.087 164 L CA 1.864 56.489 54.840 -0.360 0.000 0.757 164 L CB -0.816 40.990 42.059 -0.421 0.000 0.896 164 L HN 0.346 nan 8.230 nan 0.000 0.434 165 D N -0.031 120.278 120.400 -0.151 0.000 2.133 165 D HA -0.166 4.449 4.640 -0.041 0.000 0.195 165 D C 2.340 178.585 176.300 -0.092 0.000 0.997 165 D CA 1.851 55.790 54.000 -0.102 0.000 0.840 165 D CB 0.024 40.782 40.800 -0.071 0.000 0.947 165 D HN 0.406 nan 8.370 nan 0.000 0.452 166 S N 0.032 115.675 115.700 -0.096 0.000 2.522 166 S HA -0.076 4.370 4.470 -0.041 0.000 0.227 166 S C 1.590 176.137 174.600 -0.088 0.000 0.986 166 S CA 0.152 58.305 58.200 -0.077 0.000 0.929 166 S CB -0.457 62.706 63.200 -0.061 0.000 0.769 166 S HN 0.471 nan 8.310 nan 0.000 0.529 167 I N -2.263 118.232 120.570 -0.124 0.000 3.283 167 I HA 0.503 4.648 4.170 -0.041 0.000 0.342 167 I C 1.087 177.139 176.117 -0.108 0.000 1.510 167 I CA -0.769 60.461 61.300 -0.118 0.000 1.006 167 I CB 0.422 38.329 38.000 -0.155 0.000 1.596 167 I HN -0.046 nan 8.210 nan 0.000 0.509 168 K N 1.756 122.103 120.400 -0.088 0.000 2.103 168 K HA -0.077 4.219 4.320 -0.041 0.000 0.207 168 K C 0.843 177.418 176.600 -0.042 0.000 1.048 168 K CA 1.929 58.174 56.287 -0.070 0.000 0.930 168 K CB 0.044 32.511 32.500 -0.055 0.000 0.716 168 K HN 0.705 nan 8.250 nan 0.000 0.444 169 T N -1.612 112.921 114.554 -0.034 0.000 2.950 169 T HA 0.229 4.554 4.350 -0.041 0.000 0.288 169 T C -0.559 174.130 174.700 -0.018 0.000 1.035 169 T CA -1.102 60.987 62.100 -0.018 0.000 1.028 169 T CB 1.748 70.607 68.868 -0.014 0.000 1.109 169 T HN 0.077 nan 8.240 nan 0.000 0.514 170 K N 0.164 120.556 120.400 -0.013 0.000 2.472 170 K HA 0.306 4.601 4.320 -0.041 0.000 0.280 170 K C 1.356 177.938 176.600 -0.031 0.000 1.028 170 K CA 1.242 57.512 56.287 -0.028 0.000 1.045 170 K CB -0.639 31.833 32.500 -0.046 0.000 0.902 170 K HN 1.097 nan 8.250 nan 0.000 0.478 171 G N 3.407 112.190 108.800 -0.030 0.000 2.254 171 G HA2 -0.248 3.687 3.960 -0.041 0.000 0.225 171 G HA3 -0.248 3.687 3.960 -0.041 0.000 0.225 171 G C -0.260 174.624 174.900 -0.026 0.000 1.003 171 G CA -0.085 44.999 45.100 -0.027 0.000 0.622 171 G HN 0.602 nan 8.290 nan 0.000 0.507 172 K N 1.524 121.906 120.400 -0.030 0.000 2.326 172 K HA 0.522 4.817 4.320 -0.041 0.000 0.275 172 K C 0.397 176.972 176.600 -0.043 0.000 1.018 172 K CA 0.688 56.953 56.287 -0.036 0.000 0.962 172 K CB 1.018 33.492 32.500 -0.043 0.000 0.953 172 K HN 0.553 nan 8.250 nan 0.000 0.475 173 S N 0.214 115.888 115.700 -0.043 0.000 2.595 173 S HA 0.838 5.283 4.470 -0.041 0.000 0.281 173 S C -1.301 173.271 174.600 -0.047 0.000 1.117 173 S CA -1.071 57.100 58.200 -0.049 0.000 0.873 173 S CB 2.180 65.358 63.200 -0.037 0.000 1.108 173 S HN 0.639 nan 8.310 nan 0.000 0.477 174 A N 1.082 123.872 122.820 -0.049 0.000 2.520 174 A HA 0.665 4.961 4.320 -0.041 0.000 0.298 174 A C -1.290 176.307 177.584 0.021 0.000 1.051 174 A CA -0.828 51.197 52.037 -0.021 0.000 0.690 174 A CB 0.951 19.930 19.000 -0.034 0.000 1.281 174 A HN 0.800 nan 8.150 nan 0.000 0.402 175 D N 0.619 121.042 120.400 0.039 0.000 2.455 175 D HA 0.283 4.899 4.640 -0.041 0.000 0.241 175 D C -1.173 175.220 176.300 0.155 0.000 1.138 175 D CA 1.398 55.433 54.000 0.058 0.000 0.877 175 D CB 0.631 41.447 40.800 0.027 0.000 1.187 175 D HN 0.340 nan 8.370 nan 0.000 0.451 176 F N 1.939 121.840 119.950 -0.082 0.000 2.971 176 F HA 0.084 4.594 4.527 -0.029 0.000 0.373 176 F C -0.147 175.610 175.800 -0.073 0.000 1.288 176 F CA -0.561 57.389 58.000 -0.083 0.000 1.204 176 F CB 0.574 39.491 39.000 -0.138 0.000 1.852 176 F HN 0.100 nan 8.300 nan 0.000 0.624 177 T N -0.831 113.617 114.554 -0.177 0.000 2.927 177 T HA 0.387 4.712 4.350 -0.041 0.000 0.281 177 T C 0.378 174.966 174.700 -0.187 0.000 0.998 177 T CA -0.246 61.765 62.100 -0.148 0.000 1.019 177 T CB 1.366 70.189 68.868 -0.075 0.000 1.061 177 T HN 0.506 nan 8.240 nan 0.000 0.518 178 N N -1.317 117.325 118.700 -0.097 0.000 2.741 178 N HA -0.179 4.536 4.740 -0.041 0.000 0.250 178 N C -1.023 174.456 175.510 -0.051 0.000 1.115 178 N CA 0.553 53.565 53.050 -0.063 0.000 0.724 178 N CB -1.811 36.637 38.487 -0.064 0.000 1.090 178 N HN 0.644 nan 8.380 nan 0.000 0.558 179 F N 1.520 121.362 119.950 -0.179 0.000 2.404 179 F HA 0.378 4.886 4.527 -0.033 0.000 0.345 179 F C 0.211 176.092 175.800 0.135 0.000 1.110 179 F CA -1.107 56.848 58.000 -0.075 0.000 1.130 179 F CB 0.811 39.764 39.000 -0.079 0.000 1.129 179 F HN -0.042 nan 8.300 nan 0.000 0.500 180 D N 8.157 128.123 120.400 -0.724 0.000 2.373 180 D HA 0.330 4.946 4.640 -0.041 0.000 0.227 180 D C -1.999 173.938 176.300 -0.606 0.000 1.091 180 D CA -2.488 51.253 54.000 -0.430 0.000 0.840 180 D CB 1.905 42.555 40.800 -0.250 0.000 1.060 180 D HN 0.262 nan 8.370 nan 0.000 0.502 181 P HA -0.020 nan 4.420 nan 0.000 0.222 181 P C 1.066 178.402 177.300 0.060 0.000 1.147 181 P CA 0.666 63.778 63.100 0.019 0.000 0.790 181 P CB 0.291 31.927 31.700 -0.106 0.000 0.780 182 R N -0.647 119.901 120.500 0.080 0.000 2.200 182 R HA -0.036 4.279 4.340 -0.041 0.000 0.234 182 R C 2.250 178.565 176.300 0.025 0.000 1.127 182 R CA 1.287 57.440 56.100 0.087 0.000 0.989 182 R CB -1.125 29.211 30.300 0.060 0.000 0.869 182 R HN 0.237 nan 8.270 nan 0.000 0.459 183 G N 0.248 109.034 108.800 -0.023 0.000 2.776 183 G HA2 -0.074 3.861 3.960 -0.041 0.000 0.209 183 G HA3 -0.074 3.861 3.960 -0.041 0.000 0.209 183 G C 1.070 176.016 174.900 0.076 0.000 1.145 183 G CA 0.123 45.229 45.100 0.010 0.000 0.791 183 G HN 0.191 nan 8.290 nan 0.000 0.530 184 L N -0.036 121.237 121.223 0.083 0.000 2.766 184 L HA 0.410 4.726 4.340 -0.041 0.000 0.242 184 L C 0.307 177.212 176.870 0.058 0.000 1.136 184 L CA -0.228 54.670 54.840 0.098 0.000 0.933 184 L CB 0.198 42.305 42.059 0.079 0.000 1.241 184 L HN 0.017 nan 8.230 nan 0.000 0.522 185 L N 2.155 123.404 121.223 0.043 0.000 2.350 185 L HA 0.385 4.700 4.340 -0.041 0.000 0.275 185 L C -1.759 175.117 176.870 0.010 0.000 1.099 185 L CA -1.738 53.113 54.840 0.018 0.000 0.808 185 L CB 0.678 42.736 42.059 -0.001 0.000 1.149 185 L HN -0.121 nan 8.230 nan 0.000 0.442 186 P HA 0.053 nan 4.420 nan 0.000 0.279 186 P C 0.182 177.470 177.300 -0.019 0.000 1.282 186 P CA -0.430 62.668 63.100 -0.004 0.000 0.788 186 P CB 1.039 32.733 31.700 -0.009 0.000 1.139 187 E N -0.238 119.948 120.200 -0.024 0.000 2.047 187 E HA -0.074 4.252 4.350 -0.041 0.000 0.191 187 E C 0.601 177.172 176.600 -0.048 0.000 0.987 187 E CA 0.643 57.024 56.400 -0.032 0.000 0.799 187 E CB -0.031 29.651 29.700 -0.030 0.000 0.752 187 E HN 0.368 nan 8.360 nan 0.000 0.449 188 S N -0.598 115.064 115.700 -0.064 0.000 2.617 188 S HA 0.314 4.759 4.470 -0.041 0.000 0.283 188 S C 0.348 174.903 174.600 -0.076 0.000 1.189 188 S CA -0.695 57.455 58.200 -0.084 0.000 1.036 188 S CB 1.048 64.169 63.200 -0.131 0.000 1.014 188 S HN 0.303 nan 8.310 nan 0.000 0.522 189 L N 2.505 123.693 121.223 -0.059 0.000 2.965 189 L HA 0.336 4.651 4.340 -0.041 0.000 0.254 189 L C -0.340 176.567 176.870 0.061 0.000 1.220 189 L CA -0.298 54.534 54.840 -0.013 0.000 1.023 189 L CB 0.055 42.106 42.059 -0.013 0.000 1.355 189 L HN 0.519 nan 8.230 nan 0.000 0.545 190 D N 1.220 121.572 120.400 -0.080 0.000 2.414 190 D HA 0.256 4.872 4.640 -0.041 0.000 0.242 190 D C -0.414 175.823 176.300 -0.105 0.000 1.129 190 D CA 0.684 54.580 54.000 -0.173 0.000 0.885 190 D CB 0.786 41.250 40.800 -0.561 0.000 1.198 190 D HN 0.127 nan 8.370 nan 0.000 0.437 191 Y N -1.388 118.884 120.300 -0.047 0.000 2.689 191 Y HA 0.649 5.174 4.550 -0.040 0.000 0.333 191 Y C -1.448 174.465 175.900 0.021 0.000 1.190 191 Y CA -1.436 56.638 58.100 -0.044 0.000 1.063 191 Y CB 1.145 39.614 38.460 0.014 0.000 1.294 191 Y HN 0.228 nan 8.280 nan 0.000 0.466 192 W N 0.644 122.199 121.300 0.424 0.000 2.689 192 W HA 0.633 5.268 4.660 -0.042 0.000 0.340 192 W C -0.896 175.873 176.519 0.417 0.000 1.060 192 W CA -0.766 56.759 57.345 0.301 0.000 1.218 192 W CB 2.371 31.981 29.460 0.249 0.000 1.410 192 W HN 0.704 nan 8.180 nan 0.000 0.528 193 T N 2.690 117.602 114.554 0.596 0.000 2.933 193 T HA 0.649 4.975 4.350 -0.041 0.000 0.305 193 T C -1.726 173.237 174.700 0.439 0.000 1.092 193 T CA -0.212 62.163 62.100 0.458 0.000 1.008 193 T CB 1.242 70.333 68.868 0.370 0.000 1.102 193 T HN 0.316 nan 8.240 nan 0.000 0.469 194 Y N 2.159 122.596 120.300 0.228 0.000 2.624 194 Y HA 0.770 5.295 4.550 -0.042 0.000 0.334 194 Y C -3.274 172.754 175.900 0.213 0.000 1.155 194 Y CA -2.527 55.682 58.100 0.182 0.000 1.046 194 Y CB 0.713 39.264 38.460 0.151 0.000 1.316 194 Y HN 0.382 nan 8.280 nan 0.000 0.457 195 P HA 0.511 nan 4.420 nan 0.000 0.287 195 P C -0.484 176.866 177.300 0.083 0.000 1.281 195 P CA 0.373 63.486 63.100 0.022 0.000 0.781 195 P CB 1.938 33.693 31.700 0.090 0.000 0.903 196 G N 1.830 110.676 108.800 0.077 0.000 3.039 196 G HA2 0.651 4.586 3.960 -0.041 0.000 0.202 196 G HA3 0.651 4.586 3.960 -0.041 0.000 0.202 196 G C -0.929 174.127 174.900 0.261 0.000 1.151 196 G CA -0.341 44.916 45.100 0.262 0.000 0.836 196 G HN 0.646 nan 8.290 nan 0.000 0.598 197 S N -1.545 114.383 115.700 0.381 0.000 2.720 197 S HA 0.731 5.177 4.470 -0.041 0.000 0.287 197 S C -0.649 174.181 174.600 0.384 0.000 1.168 197 S CA -0.755 57.608 58.200 0.272 0.000 0.832 197 S CB 1.061 64.361 63.200 0.166 0.000 1.166 197 S HN 0.589 nan 8.310 nan 0.000 0.493 198 L N 1.375 122.724 121.223 0.209 0.000 2.452 198 L HA 0.308 4.624 4.340 -0.041 0.000 0.267 198 L C 1.680 178.678 176.870 0.212 0.000 1.188 198 L CA 0.024 54.996 54.840 0.220 0.000 0.821 198 L CB 0.905 43.019 42.059 0.091 0.000 1.102 198 L HN 1.097 nan 8.230 nan 0.000 0.470 199 T N -3.657 111.063 114.554 0.276 0.000 3.086 199 T HA 0.084 4.410 4.350 -0.041 0.000 0.250 199 T C 0.460 175.258 174.700 0.163 0.000 1.074 199 T CA 0.053 62.292 62.100 0.232 0.000 0.988 199 T CB -0.361 68.660 68.868 0.255 0.000 0.988 199 T HN 0.711 nan 8.240 nan 0.000 0.530 200 T N -1.003 113.507 114.554 -0.073 0.000 2.906 200 T HA 0.633 4.959 4.350 -0.041 0.000 0.295 200 T C -3.383 170.739 174.700 -0.964 0.000 1.061 200 T CA -2.459 59.284 62.100 -0.594 0.000 1.000 200 T CB 1.763 70.423 68.868 -0.346 0.000 1.103 200 T HN -0.242 nan 8.240 nan 0.000 0.486 201 P HA 0.118 nan 4.420 nan 0.000 0.266 201 P C -1.548 175.109 177.300 -1.071 0.000 1.193 201 P CA -1.014 60.969 63.100 -1.862 0.000 0.770 201 P CB 0.093 29.967 31.700 -3.044 0.000 0.836 202 P HA 0.024 nan 4.420 nan 0.000 0.247 202 P C 0.130 177.170 177.300 -0.432 0.000 1.225 202 P CA 0.355 63.053 63.100 -0.669 0.000 0.768 202 P CB -0.133 31.442 31.700 -0.208 0.000 1.020 203 L N -2.573 118.409 121.223 -0.402 0.000 3.737 203 L HA -0.204 4.112 4.340 -0.041 0.000 0.418 203 L C 0.380 177.214 176.870 -0.060 0.000 1.216 203 L CA 0.061 54.791 54.840 -0.183 0.000 0.915 203 L CB -2.341 39.627 42.059 -0.151 0.000 1.834 203 L HN 0.086 nan 8.230 nan 0.000 0.943 204 L N 0.684 121.871 121.223 -0.060 0.000 2.490 204 L HA 0.025 4.341 4.340 -0.041 0.000 0.274 204 L C 1.191 178.065 176.870 0.006 0.000 1.201 204 L CA 0.417 55.240 54.840 -0.028 0.000 0.869 204 L CB 0.162 42.190 42.059 -0.053 0.000 1.123 204 L HN 0.195 nan 8.230 nan 0.000 0.484 205 E N 2.744 122.952 120.200 0.013 0.000 2.028 205 E HA 0.140 4.466 4.350 -0.041 0.000 0.275 205 E C -0.175 176.430 176.600 0.009 0.000 1.171 205 E CA -0.274 56.147 56.400 0.035 0.000 1.186 205 E CB 0.180 29.909 29.700 0.047 0.000 1.256 205 E HN 0.650 nan 8.360 nan 0.000 0.474 206 C N 0.725 120.020 119.300 -0.008 0.000 3.642 206 C HA 0.209 4.645 4.460 -0.041 0.000 0.305 206 C C 0.624 175.594 174.990 -0.033 0.000 1.492 206 C CA -0.555 58.444 59.018 -0.032 0.000 1.809 206 C CB -0.399 27.294 27.740 -0.079 0.000 2.639 206 C HN 0.273 nan 8.230 nan 0.000 0.672 207 V N 1.877 121.760 119.914 -0.051 0.000 2.439 207 V HA 0.390 4.485 4.120 -0.041 0.000 0.282 207 V C 0.182 176.148 176.094 -0.213 0.000 1.039 207 V CA 0.474 62.665 62.300 -0.182 0.000 0.913 207 V CB 1.466 33.082 31.823 -0.344 0.000 0.983 207 V HN 0.352 nan 8.190 nan 0.000 0.460 208 T N 4.735 119.118 114.554 -0.285 0.000 2.753 208 T HA 0.314 4.640 4.350 -0.041 0.000 0.297 208 T C -0.547 173.917 174.700 -0.393 0.000 0.981 208 T CA -0.082 61.866 62.100 -0.254 0.000 0.956 208 T CB 0.109 68.843 68.868 -0.222 0.000 0.936 208 T HN 0.582 nan 8.240 nan 0.000 0.463 209 W N 3.702 124.781 121.300 -0.369 0.000 2.315 209 W HA 0.559 5.192 4.660 -0.045 0.000 0.316 209 W C 0.021 176.417 176.519 -0.205 0.000 1.211 209 W CA -0.724 56.417 57.345 -0.340 0.000 1.201 209 W CB 0.567 29.695 29.460 -0.554 0.000 1.184 209 W HN 0.449 nan 8.180 nan 0.000 0.544 210 I N 4.736 125.353 120.570 0.078 0.000 2.466 210 I HA 0.189 4.334 4.170 -0.041 0.000 0.279 210 I C -0.836 175.365 176.117 0.141 0.000 1.033 210 I CA -0.854 60.464 61.300 0.031 0.000 1.123 210 I CB 0.847 38.688 38.000 -0.266 0.000 1.237 210 I HN -0.086 nan 8.210 nan 0.000 0.460 211 V N 6.954 127.029 119.914 0.269 0.000 2.347 211 V HA 0.363 4.459 4.120 -0.041 0.000 0.280 211 V C 0.382 176.643 176.094 0.278 0.000 1.021 211 V CA -0.591 61.828 62.300 0.197 0.000 0.847 211 V CB 1.529 33.457 31.823 0.175 0.000 0.990 211 V HN 0.494 nan 8.190 nan 0.000 0.444 212 L N 4.460 125.740 121.223 0.096 0.000 2.416 212 L HA 0.269 4.585 4.340 -0.041 0.000 0.272 212 L C 1.704 178.631 176.870 0.095 0.000 1.161 212 L CA -0.025 54.853 54.840 0.063 0.000 0.845 212 L CB 0.478 42.533 42.059 -0.006 0.000 1.119 212 L HN 0.702 nan 8.230 nan 0.000 0.464 213 K N 2.421 122.738 120.400 -0.139 0.000 2.057 213 K HA -0.094 4.202 4.320 -0.041 0.000 0.206 213 K C 0.679 177.280 176.600 0.002 0.000 1.050 213 K CA 0.984 57.120 56.287 -0.253 0.000 0.935 213 K CB 0.233 32.237 32.500 -0.827 0.000 0.715 213 K HN 0.641 nan 8.250 nan 0.000 0.439 214 E N 1.854 122.016 120.200 -0.063 0.000 2.194 214 E HA 0.164 4.489 4.350 -0.041 0.000 0.284 214 E C -2.442 174.182 176.600 0.038 0.000 1.035 214 E CA -2.530 53.861 56.400 -0.015 0.000 0.836 214 E CB 1.158 30.820 29.700 -0.064 0.000 1.070 214 E HN 0.097 nan 8.360 nan 0.000 0.401 215 P HA 0.230 nan 4.420 nan 0.000 0.278 215 P C -0.637 176.695 177.300 0.055 0.000 1.258 215 P CA -0.386 62.740 63.100 0.043 0.000 0.811 215 P CB 0.628 32.319 31.700 -0.015 0.000 1.063 216 I N -2.574 118.038 120.570 0.070 0.000 2.577 216 I HA 0.654 4.800 4.170 -0.041 0.000 0.305 216 I C -0.118 176.050 176.117 0.087 0.000 0.986 216 I CA -0.692 60.652 61.300 0.073 0.000 1.189 216 I CB 1.958 40.008 38.000 0.084 0.000 1.355 216 I HN 0.112 nan 8.210 nan 0.000 0.476 217 S N 3.920 119.662 115.700 0.070 0.000 2.489 217 S HA 0.762 5.208 4.470 -0.041 0.000 0.291 217 S C -0.472 174.155 174.600 0.045 0.000 1.151 217 S CA -0.521 57.716 58.200 0.062 0.000 1.082 217 S CB 1.222 64.452 63.200 0.049 0.000 1.019 217 S HN 0.744 nan 8.310 nan 0.000 0.492 218 V N 2.300 122.228 119.914 0.023 0.000 3.040 218 V HA 0.878 4.974 4.120 -0.041 0.000 0.312 218 V C 0.066 176.133 176.094 -0.044 0.000 1.115 218 V CA -0.891 61.397 62.300 -0.021 0.000 0.998 218 V CB 1.330 33.109 31.823 -0.074 0.000 1.042 218 V HN 0.947 nan 8.190 nan 0.000 0.433 219 S N 1.105 116.768 115.700 -0.063 0.000 2.614 219 S HA 0.288 4.734 4.470 -0.041 0.000 0.265 219 S C 1.377 175.919 174.600 -0.095 0.000 1.303 219 S CA 0.440 58.603 58.200 -0.061 0.000 1.000 219 S CB 1.253 64.424 63.200 -0.050 0.000 0.935 219 S HN 1.443 nan 8.310 nan 0.000 0.551 220 S N 0.801 116.459 115.700 -0.071 0.000 2.370 220 S HA -0.161 4.285 4.470 -0.041 0.000 0.226 220 S C 1.554 176.091 174.600 -0.105 0.000 1.033 220 S CA 1.820 59.973 58.200 -0.077 0.000 1.011 220 S CB -0.885 62.287 63.200 -0.046 0.000 0.852 220 S HN 0.805 nan 8.310 nan 0.000 0.457 221 E N 1.163 121.308 120.200 -0.091 0.000 2.110 221 E HA -0.120 4.206 4.350 -0.041 0.000 0.193 221 E C 2.339 178.852 176.600 -0.146 0.000 0.988 221 E CA 1.272 57.615 56.400 -0.095 0.000 0.804 221 E CB -0.262 29.399 29.700 -0.066 0.000 0.745 221 E HN 0.645 nan 8.360 nan 0.000 0.458 222 Q N 0.057 119.747 119.800 -0.184 0.000 2.046 222 Q HA -0.114 4.202 4.340 -0.041 0.000 0.200 222 Q C 2.455 178.136 176.000 -0.531 0.000 0.975 222 Q CA 1.830 57.464 55.803 -0.281 0.000 0.836 222 Q CB -0.235 28.355 28.738 -0.246 0.000 0.896 222 Q HN 0.428 nan 8.270 nan 0.000 0.428 223 V N -1.551 118.036 119.914 -0.545 0.000 2.626 223 V HA -0.166 3.929 4.120 -0.041 0.000 0.252 223 V C 2.013 177.844 176.094 -0.438 0.000 1.067 223 V CA 1.051 62.919 62.300 -0.721 0.000 1.081 223 V CB -0.575 30.999 31.823 -0.415 0.000 0.686 223 V HN 0.249 nan 8.190 nan 0.000 0.468 224 L N 0.130 121.202 121.223 -0.253 0.000 2.131 224 L HA -0.064 4.252 4.340 -0.041 0.000 0.210 224 L C 2.716 179.510 176.870 -0.127 0.000 1.092 224 L CA 1.864 56.622 54.840 -0.136 0.000 0.759 224 L CB -1.205 40.800 42.059 -0.090 0.000 0.903 224 L HN 0.420 nan 8.230 nan 0.000 0.435 225 K N -0.797 119.504 120.400 -0.166 0.000 2.097 225 K HA -0.134 4.162 4.320 -0.041 0.000 0.206 225 K C 2.054 178.618 176.600 -0.059 0.000 1.049 225 K CA 0.929 57.154 56.287 -0.103 0.000 0.933 225 K CB -0.489 31.954 32.500 -0.096 0.000 0.717 225 K HN 0.153 nan 8.250 nan 0.000 0.442 226 F N 1.691 121.368 119.950 -0.456 0.000 2.126 226 F HA -0.109 4.401 4.527 -0.029 0.000 0.299 226 F C 2.130 177.658 175.800 -0.453 0.000 1.096 226 F CA 1.020 58.556 58.000 -0.774 0.000 1.255 226 F CB -0.811 37.299 39.000 -1.483 0.000 0.997 226 F HN 0.024 nan 8.300 nan 0.000 0.479 227 R N 0.292 120.772 120.500 -0.034 0.000 2.328 227 R HA -0.086 4.230 4.340 -0.041 0.000 0.207 227 R C 1.553 177.907 176.300 0.089 0.000 1.056 227 R CA 0.580 56.770 56.100 0.150 0.000 1.016 227 R CB -0.256 30.122 30.300 0.129 0.000 0.872 227 R HN 0.303 nan 8.270 nan 0.000 0.471 228 K N 0.377 120.789 120.400 0.020 0.000 2.404 228 K HA 0.133 4.428 4.320 -0.041 0.000 0.194 228 K C 0.457 177.051 176.600 -0.011 0.000 1.023 228 K CA 0.097 56.383 56.287 -0.002 0.000 1.094 228 K CB 0.317 32.799 32.500 -0.030 0.000 0.841 228 K HN 0.100 nan 8.250 nan 0.000 0.523 229 L N 1.201 122.427 121.223 0.005 0.000 2.472 229 L HA 0.074 4.389 4.340 -0.041 0.000 0.260 229 L C 0.137 176.989 176.870 -0.030 0.000 1.209 229 L CA -0.100 54.736 54.840 -0.007 0.000 0.817 229 L CB 0.364 42.456 42.059 0.055 0.000 1.106 229 L HN 0.104 nan 8.230 nan 0.000 0.479 230 N N -0.574 118.103 118.700 -0.039 0.000 2.269 230 N HA 0.277 4.993 4.740 -0.041 0.000 0.304 230 N C -0.086 175.415 175.510 -0.016 0.000 1.072 230 N CA -0.724 52.303 53.050 -0.039 0.000 0.802 230 N CB 1.793 40.284 38.487 0.007 0.000 1.348 230 N HN 0.352 nan 8.380 nan 0.000 0.484 231 F N 0.720 120.683 119.950 0.022 0.000 2.187 231 F HA -0.021 4.459 4.527 -0.078 0.000 0.295 231 F C 1.671 177.430 175.800 -0.068 0.000 1.091 231 F CA 0.360 58.342 58.000 -0.030 0.000 1.308 231 F CB -0.272 38.722 39.000 -0.010 0.000 1.030 231 F HN 0.504 nan 8.300 nan 0.000 0.487 232 N N 0.756 119.559 118.700 0.172 0.000 2.399 232 N HA 0.145 4.861 4.740 -0.041 0.000 0.250 232 N C 0.427 175.953 175.510 0.026 0.000 1.272 232 N CA 0.413 53.504 53.050 0.070 0.000 0.928 232 N CB 0.634 39.161 38.487 0.066 0.000 1.158 232 N HN 0.121 nan 8.380 nan 0.000 0.463 233 G N -0.808 107.993 108.800 0.002 0.000 2.502 233 G HA2 0.142 4.078 3.960 -0.041 0.000 0.305 233 G HA3 0.142 4.078 3.960 -0.041 0.000 0.305 233 G C -0.454 174.443 174.900 -0.005 0.000 1.190 233 G CA -0.607 44.486 45.100 -0.011 0.000 0.933 233 G HN 0.747 nan 8.290 nan 0.000 0.503 234 E N -0.718 119.476 120.200 -0.010 0.000 2.442 234 E HA 0.305 4.631 4.350 -0.041 0.000 0.262 234 E C 1.426 178.022 176.600 -0.007 0.000 1.004 234 E CA 1.102 57.497 56.400 -0.009 0.000 0.928 234 E CB 0.147 29.839 29.700 -0.013 0.000 0.937 234 E HN 1.005 nan 8.360 nan 0.000 0.446 235 G N 3.474 112.272 108.800 -0.003 0.000 2.253 235 G HA2 -0.301 3.634 3.960 -0.041 0.000 0.251 235 G HA3 -0.301 3.634 3.960 -0.041 0.000 0.251 235 G C 0.060 174.962 174.900 0.002 0.000 0.998 235 G CA 0.489 45.588 45.100 -0.002 0.000 0.621 235 G HN 0.604 nan 8.290 nan 0.000 0.524 236 E N 1.212 121.415 120.200 0.005 0.000 2.314 236 E HA 0.470 4.796 4.350 -0.041 0.000 0.262 236 E C -2.340 174.272 176.600 0.019 0.000 1.093 236 E CA -1.911 54.495 56.400 0.010 0.000 0.908 236 E CB 0.656 30.363 29.700 0.010 0.000 1.091 236 E HN 0.135 nan 8.360 nan 0.000 0.425 237 P HA -0.057 nan 4.420 nan 0.000 0.266 237 P C -0.799 176.527 177.300 0.042 0.000 1.195 237 P CA 0.234 63.353 63.100 0.031 0.000 0.768 237 P CB 0.407 32.127 31.700 0.033 0.000 0.838 238 E N 2.423 122.648 120.200 0.042 0.000 2.324 238 E HA 0.025 4.350 4.350 -0.041 0.000 0.271 238 E C -0.681 175.964 176.600 0.076 0.000 1.028 238 E CA 0.020 56.451 56.400 0.051 0.000 0.890 238 E CB 0.286 30.009 29.700 0.038 0.000 1.004 238 E HN 0.350 nan 8.360 nan 0.000 0.431 239 E N 4.474 124.737 120.200 0.106 0.000 2.279 239 E HA 0.229 4.555 4.350 -0.041 0.000 0.252 239 E C -0.806 175.878 176.600 0.140 0.000 0.894 239 E CA -0.421 56.080 56.400 0.169 0.000 0.785 239 E CB 1.305 31.160 29.700 0.258 0.000 1.237 239 E HN 0.490 nan 8.360 nan 0.000 0.418 240 L N 3.111 124.387 121.223 0.088 0.000 2.499 240 L HA 0.150 4.466 4.340 -0.041 0.000 0.273 240 L C 0.593 177.334 176.870 -0.216 0.000 1.195 240 L CA 0.267 55.104 54.840 -0.005 0.000 0.882 240 L CB 0.261 42.348 42.059 0.047 0.000 1.133 240 L HN 0.534 nan 8.230 nan 0.000 0.483 241 M N 6.215 125.554 119.600 -0.435 0.000 2.618 241 M HA 0.326 4.782 4.480 -0.041 0.000 0.322 241 M C -0.799 175.320 176.300 -0.301 0.000 1.471 241 M CA -0.287 54.401 55.300 -1.021 0.000 1.450 241 M CB -0.126 32.099 32.600 -0.626 0.000 1.444 241 M HN 0.466 nan 8.290 nan 0.000 0.471 242 V N 0.995 120.752 119.914 -0.261 0.000 3.114 242 V HA 0.554 4.649 4.120 -0.041 0.000 0.308 242 V C -0.455 175.636 176.094 -0.005 0.000 1.168 242 V CA -1.000 61.302 62.300 0.002 0.000 1.015 242 V CB 1.949 33.884 31.823 0.186 0.000 1.050 242 V HN 0.746 nan 8.190 nan 0.000 0.433 243 D N 2.268 122.689 120.400 0.034 0.000 2.699 243 D HA -0.149 4.466 4.640 -0.041 0.000 0.239 243 D C 0.190 176.276 176.300 -0.357 0.000 1.136 243 D CA 1.343 55.384 54.000 0.068 0.000 0.668 243 D CB -0.863 39.983 40.800 0.077 0.000 1.060 243 D HN 1.062 nan 8.370 nan 0.000 0.429 244 N N 0.399 118.828 118.700 -0.452 0.000 2.994 244 N HA 0.083 4.798 4.740 -0.041 0.000 0.306 244 N C -0.058 175.122 175.510 -0.550 0.000 1.348 244 N CA -0.565 51.846 53.050 -1.064 0.000 1.109 244 N CB -0.388 37.683 38.487 -0.693 0.000 1.415 244 N HN 0.446 nan 8.380 nan 0.000 0.529 245 W N -0.562 120.564 121.300 -0.289 0.000 2.864 245 W HA 0.556 5.191 4.660 -0.042 0.000 0.343 245 W C -0.592 176.046 176.519 0.199 0.000 1.109 245 W CA -1.072 56.307 57.345 0.058 0.000 1.192 245 W CB 0.806 30.298 29.460 0.053 0.000 1.426 245 W HN -0.128 nan 8.180 nan 0.000 0.529 246 R N 2.654 123.396 120.500 0.403 0.000 2.407 246 R HA 0.468 4.783 4.340 -0.041 0.000 0.303 246 R C -2.355 174.106 176.300 0.267 0.000 0.981 246 R CA -1.516 54.709 56.100 0.208 0.000 0.905 246 R CB 1.451 31.881 30.300 0.217 0.000 1.099 246 R HN 0.087 nan 8.270 nan 0.000 0.459 247 P HA 0.045 nan 4.420 nan 0.000 0.272 247 P C -1.086 176.257 177.300 0.073 0.000 1.230 247 P CA -0.137 63.086 63.100 0.204 0.000 0.788 247 P CB 0.781 32.523 31.700 0.070 0.000 0.949 248 A N 2.464 125.311 122.820 0.045 0.000 2.531 248 A HA 0.128 4.423 4.320 -0.041 0.000 0.236 248 A C 0.188 177.746 177.584 -0.044 0.000 1.062 248 A CA 0.296 52.309 52.037 -0.040 0.000 0.760 248 A CB -0.330 18.639 19.000 -0.053 0.000 0.995 248 A HN 0.420 nan 8.150 nan 0.000 0.501 249 Q N 0.720 120.482 119.800 -0.064 0.000 2.297 249 Q HA 0.472 4.788 4.340 -0.041 0.000 0.268 249 Q C -2.556 173.415 176.000 -0.049 0.000 1.045 249 Q CA -2.091 53.687 55.803 -0.042 0.000 0.861 249 Q CB 0.394 29.120 28.738 -0.019 0.000 1.344 249 Q HN 0.471 nan 8.270 nan 0.000 0.452 250 P HA -0.019 nan 4.420 nan 0.000 0.264 250 P C 0.543 177.825 177.300 -0.030 0.000 1.193 250 P CA -0.099 62.980 63.100 -0.033 0.000 0.763 250 P CB 0.486 32.173 31.700 -0.022 0.000 0.810 251 L N 4.192 125.386 121.223 -0.047 0.000 2.141 251 L HA -0.124 4.192 4.340 -0.041 0.000 0.209 251 L C 1.133 178.000 176.870 -0.005 0.000 1.094 251 L CA 1.611 56.422 54.840 -0.047 0.000 0.763 251 L CB -0.829 41.184 42.059 -0.076 0.000 0.908 251 L HN 0.434 nan 8.230 nan 0.000 0.437 252 K N -1.177 119.220 120.400 -0.005 0.000 1.867 252 K HA -0.358 3.937 4.320 -0.041 0.000 0.140 252 K C 0.364 176.973 176.600 0.015 0.000 1.408 252 K CA 1.770 58.061 56.287 0.007 0.000 0.461 252 K CB -1.318 31.193 32.500 0.018 0.000 0.594 252 K HN 0.235 nan 8.250 nan 0.000 0.888 253 N N 2.300 121.016 118.700 0.026 0.000 3.303 253 N HA 0.117 4.833 4.740 -0.041 0.000 0.304 253 N C -1.041 174.497 175.510 0.047 0.000 1.302 253 N CA 0.210 53.279 53.050 0.031 0.000 1.213 253 N CB 0.171 38.676 38.487 0.030 0.000 1.481 253 N HN 0.155 nan 8.380 nan 0.000 0.546 254 R N 0.089 120.618 120.500 0.047 0.000 2.725 254 R HA 0.356 4.671 4.340 -0.041 0.000 0.277 254 R C -1.034 175.299 176.300 0.056 0.000 0.987 254 R CA -0.788 55.356 56.100 0.074 0.000 0.901 254 R CB 2.189 32.561 30.300 0.119 0.000 1.207 254 R HN 0.211 nan 8.270 nan 0.000 0.463 255 Q N 2.745 122.592 119.800 0.078 0.000 2.340 255 Q HA 0.438 4.753 4.340 -0.041 0.000 0.268 255 Q C -1.076 174.984 176.000 0.100 0.000 1.031 255 Q CA -0.640 55.200 55.803 0.062 0.000 0.804 255 Q CB 1.640 30.410 28.738 0.053 0.000 1.286 255 Q HN 0.553 nan 8.270 nan 0.000 0.448 256 I N 3.775 124.386 120.570 0.068 0.000 2.342 256 I HA 0.278 4.424 4.170 -0.041 0.000 0.291 256 I C -0.224 175.976 176.117 0.139 0.000 1.010 256 I CA -0.322 61.049 61.300 0.118 0.000 1.308 256 I CB 1.116 39.114 38.000 -0.003 0.000 1.400 256 I HN 0.431 nan 8.210 nan 0.000 0.488 257 K N 5.059 125.577 120.400 0.196 0.000 2.164 257 K HA 0.775 5.071 4.320 -0.041 0.000 0.258 257 K C -0.722 175.978 176.600 0.166 0.000 0.951 257 K CA -0.655 55.715 56.287 0.138 0.000 0.844 257 K CB 2.196 34.754 32.500 0.097 0.000 1.099 257 K HN 0.664 nan 8.250 nan 0.000 0.435 258 A N 0.719 123.552 122.820 0.022 0.000 2.337 258 A HA 0.312 4.608 4.320 -0.041 0.000 0.329 258 A C 0.538 177.959 177.584 -0.272 0.000 1.146 258 A CA -0.661 51.239 52.037 -0.228 0.000 0.800 258 A CB 1.046 19.743 19.000 -0.505 0.000 1.220 258 A HN 0.766 nan 8.150 nan 0.000 0.472 259 S N 0.591 116.027 115.700 -0.441 0.000 2.575 259 S HA 0.387 4.832 4.470 -0.041 0.000 0.215 259 S C 0.103 174.751 174.600 0.080 0.000 0.966 259 S CA 0.194 58.218 58.200 -0.294 0.000 0.911 259 S CB -0.847 61.841 63.200 -0.854 0.000 0.780 259 S HN 1.172 nan 8.310 nan 0.000 0.514 260 F N 0.088 119.991 119.950 -0.079 0.000 2.692 260 F HA 0.883 5.386 4.527 -0.041 0.000 0.320 260 F C -0.851 174.721 175.800 -0.380 0.000 1.123 260 F CA -1.388 56.469 58.000 -0.238 0.000 0.961 260 F CB 1.095 39.932 39.000 -0.271 0.000 1.383 260 F HN 0.099 nan 8.300 nan 0.000 0.483 261 K N 0.000 120.165 120.400 -0.392 0.000 2.780 261 K HA 0.000 4.296 4.320 -0.041 0.000 0.191 261 K CA 0.000 56.050 56.287 -0.395 0.000 0.838 261 K CB 0.000 32.062 32.500 -0.729 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543