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 3kon_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD 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 0.000 175.391 175.328 0.106 0.000 0.993 3 H CA 0.000 56.071 56.048 0.039 0.000 1.023 3 H CB 0.000 29.767 29.762 0.008 0.000 1.292 4 H N 2.287 121.488 119.070 0.220 0.000 3.034 4 H HA 0.039 4.598 4.556 0.004 0.000 0.324 4 H C 0.158 175.555 175.328 0.115 0.000 1.015 4 H CA 0.696 56.821 56.048 0.128 0.000 1.429 4 H CB 0.177 29.976 29.762 0.062 0.000 1.429 4 H HN 0.359 nan 8.280 nan 0.000 0.585 5 W N 4.636 125.646 121.300 -0.483 0.000 2.161 5 W HA 0.536 5.230 4.660 0.057 0.000 0.344 5 W C -0.338 175.935 176.519 -0.409 0.000 1.262 5 W CA -0.281 56.848 57.345 -0.360 0.000 1.270 5 W CB 0.120 29.215 29.460 -0.608 0.000 1.126 5 W HN 0.749 nan 8.180 nan 0.000 0.598 6 G N 1.047 109.877 108.800 0.050 0.000 2.604 6 G HA2 0.352 4.322 3.960 0.017 0.000 0.242 6 G HA3 0.352 4.322 3.960 0.017 0.000 0.242 6 G C -1.904 172.917 174.900 -0.131 0.000 1.208 6 G CA -0.713 44.233 45.100 -0.257 0.000 0.912 6 G HN 0.466 nan 8.290 nan 0.000 0.502 7 Y N 0.843 121.096 120.300 -0.079 0.000 2.707 7 Y HA 0.477 5.030 4.550 0.004 0.000 0.249 7 Y C 1.436 177.272 175.900 -0.106 0.000 1.166 7 Y CA -0.162 57.913 58.100 -0.042 0.000 1.184 7 Y CB 1.069 39.493 38.460 -0.059 0.000 1.240 7 Y HN 0.681 nan 8.280 nan 0.000 0.547 8 G N 0.394 109.196 108.800 0.002 0.000 2.588 8 G HA2 0.137 4.107 3.960 0.017 0.000 0.281 8 G HA3 0.137 4.107 3.960 0.017 0.000 0.281 8 G C 0.795 175.695 174.900 0.001 0.000 1.236 8 G CA -0.518 44.587 45.100 0.009 0.000 0.969 8 G HN 0.070 nan 8.290 nan 0.000 0.504 9 K N -0.532 119.853 120.400 -0.024 0.000 2.074 9 K HA -0.177 4.153 4.320 0.017 0.000 0.209 9 K C 1.665 178.135 176.600 -0.217 0.000 1.048 9 K CA 1.788 57.980 56.287 -0.157 0.000 0.926 9 K CB -0.290 32.046 32.500 -0.273 0.000 0.713 9 K HN 0.629 nan 8.250 nan 0.000 0.444 10 H N 0.105 119.173 119.070 -0.003 0.000 2.586 10 H HA 0.070 4.635 4.556 0.014 0.000 0.273 10 H C 0.622 175.688 175.328 -0.436 0.000 0.997 10 H CA 0.509 56.460 56.048 -0.162 0.000 1.177 10 H CB 0.224 29.896 29.762 -0.151 0.000 1.471 10 H HN 0.394 nan 8.280 nan 0.000 0.538 11 N N -0.530 118.147 118.700 -0.040 0.000 2.307 11 N HA 0.107 4.857 4.740 0.017 0.000 0.248 11 N C 0.535 176.197 175.510 0.253 0.000 1.322 11 N CA 0.096 53.166 53.050 0.035 0.000 0.861 11 N CB -0.038 38.479 38.487 0.050 0.000 1.303 11 N HN 0.141 nan 8.380 nan 0.000 0.498 12 G N 1.157 110.067 108.800 0.183 0.000 2.588 12 G HA2 0.318 4.288 3.960 0.017 0.000 0.278 12 G HA3 0.318 4.288 3.960 0.017 0.000 0.278 12 G C -1.489 173.043 174.900 -0.614 0.000 1.307 12 G CA -1.198 43.864 45.100 -0.063 0.000 1.016 12 G HN -0.079 nan 8.290 nan 0.000 0.503 13 P HA -0.132 nan 4.420 nan 0.000 0.217 13 P C 1.508 178.233 177.300 -0.959 0.000 1.151 13 P CA 1.130 63.039 63.100 -1.984 0.000 0.849 13 P CB 0.237 31.223 31.700 -1.190 0.000 0.787 14 E N -1.994 117.879 120.200 -0.546 0.000 2.478 14 E HA -0.136 4.224 4.350 0.017 0.000 0.198 14 E C 1.459 177.922 176.600 -0.229 0.000 1.046 14 E CA 0.856 57.048 56.400 -0.348 0.000 0.870 14 E CB -0.618 28.862 29.700 -0.367 0.000 0.818 14 E HN 0.542 nan 8.360 nan 0.000 0.527 15 H N -2.088 116.934 119.070 -0.081 0.000 2.654 15 H HA 0.022 4.589 4.556 0.017 0.000 0.264 15 H C 1.203 176.626 175.328 0.157 0.000 0.954 15 H CA -0.015 56.070 56.048 0.062 0.000 1.199 15 H CB 0.173 29.988 29.762 0.087 0.000 1.446 15 H HN 0.210 nan 8.280 nan 0.000 0.516 16 W N 1.849 123.226 121.300 0.129 0.000 2.350 16 W HA -0.137 4.534 4.660 0.019 0.000 0.289 16 W C 2.371 178.957 176.519 0.113 0.000 1.215 16 W CA 1.357 58.769 57.345 0.112 0.000 1.236 16 W CB -1.210 28.242 29.460 -0.013 0.000 1.130 16 W HN 0.572 nan 8.180 nan 0.000 0.541 17 H N -0.921 118.311 119.070 0.270 0.000 2.491 17 H HA 0.017 4.583 4.556 0.017 0.000 0.290 17 H C 1.790 177.187 175.328 0.115 0.000 1.050 17 H CA 1.706 57.856 56.048 0.169 0.000 1.309 17 H CB -0.555 29.258 29.762 0.086 0.000 1.392 17 H HN 0.017 nan 8.280 nan 0.000 0.554 18 K N 0.109 120.140 120.400 -0.615 0.000 2.097 18 K HA -0.095 4.235 4.320 0.017 0.000 0.205 18 K C 1.053 177.529 176.600 -0.207 0.000 1.050 18 K CA 1.427 57.485 56.287 -0.383 0.000 0.938 18 K CB 0.174 32.492 32.500 -0.303 0.000 0.718 18 K HN 0.377 nan 8.250 nan 0.000 0.442 19 D N -0.749 119.523 120.400 -0.214 0.000 2.327 19 D HA 0.028 4.678 4.640 0.017 0.000 0.205 19 D C -0.313 175.533 176.300 -0.758 0.000 0.989 19 D CA 0.694 54.390 54.000 -0.507 0.000 0.873 19 D CB 0.407 40.775 40.800 -0.720 0.000 0.955 19 D HN 0.036 nan 8.370 nan 0.000 0.515 20 F N 0.671 120.604 119.950 -0.029 0.000 2.660 20 F HA 0.275 4.811 4.527 0.015 0.000 0.352 20 F C -1.706 174.112 175.800 0.030 0.000 1.257 20 F CA -1.933 56.051 58.000 -0.028 0.000 1.200 20 F CB 1.809 40.754 39.000 -0.092 0.000 1.473 20 F HN -0.228 nan 8.300 nan 0.000 0.561 21 P HA -0.175 nan 4.420 nan 0.000 0.221 21 P C 1.873 179.255 177.300 0.137 0.000 1.145 21 P CA 1.228 64.408 63.100 0.135 0.000 0.795 21 P CB 0.602 32.347 31.700 0.075 0.000 0.775 22 I N -0.696 119.954 120.570 0.133 0.000 2.916 22 I HA -0.160 4.020 4.170 0.017 0.000 0.267 22 I C 1.916 178.099 176.117 0.110 0.000 1.263 22 I CA 0.502 61.864 61.300 0.103 0.000 1.471 22 I CB -0.180 37.871 38.000 0.086 0.000 1.089 22 I HN -0.121 nan 8.210 nan 0.000 0.468 23 A N 0.600 123.513 122.820 0.155 0.000 2.076 23 A HA -0.200 4.130 4.320 0.017 0.000 0.220 23 A C 1.858 179.502 177.584 0.099 0.000 1.160 23 A CA 1.348 53.478 52.037 0.156 0.000 0.653 23 A CB -0.323 18.827 19.000 0.250 0.000 0.801 23 A HN 0.467 nan 8.150 nan 0.000 0.455 24 K N 0.122 120.570 120.400 0.080 0.000 2.675 24 K HA 0.267 4.597 4.320 0.017 0.000 0.213 24 K C 0.821 177.440 176.600 0.033 0.000 1.074 24 K CA 0.041 56.344 56.287 0.027 0.000 1.172 24 K CB 0.517 33.011 32.500 -0.009 0.000 0.927 24 K HN 0.380 nan 8.250 nan 0.000 0.471 25 G N 0.726 109.556 108.800 0.050 0.000 2.553 25 G HA2 -0.010 3.960 3.960 0.017 0.000 0.278 25 G HA3 -0.010 3.960 3.960 0.017 0.000 0.278 25 G C 0.514 175.442 174.900 0.047 0.000 1.349 25 G CA -0.353 44.777 45.100 0.049 0.000 1.037 25 G HN 0.112 nan 8.290 nan 0.000 0.508 26 E N -0.650 119.580 120.200 0.051 0.000 2.447 26 E HA -0.001 4.359 4.350 0.017 0.000 0.195 26 E C 1.222 177.867 176.600 0.075 0.000 1.028 26 E CA 0.299 56.730 56.400 0.052 0.000 0.876 26 E CB 0.349 30.078 29.700 0.047 0.000 0.885 26 E HN 0.644 nan 8.360 nan 0.000 0.500 27 R N 0.473 121.029 120.500 0.093 0.000 2.638 27 R HA 0.264 4.614 4.340 0.017 0.000 0.269 27 R C -0.186 176.212 176.300 0.164 0.000 1.393 27 R CA -0.403 55.780 56.100 0.139 0.000 1.531 27 R CB 0.321 30.705 30.300 0.140 0.000 1.327 27 R HN -0.236 nan 8.270 nan 0.000 0.709 28 Q N 0.858 120.739 119.800 0.136 0.000 2.260 28 Q HA 0.402 4.752 4.340 0.017 0.000 0.242 28 Q C -0.456 175.636 176.000 0.153 0.000 0.932 28 Q CA -0.188 55.694 55.803 0.132 0.000 0.891 28 Q CB 2.134 30.922 28.738 0.084 0.000 1.222 28 Q HN 0.341 nan 8.270 nan 0.000 0.453 29 S N 2.082 117.868 115.700 0.143 0.000 2.600 29 S HA 0.645 5.125 4.470 0.017 0.000 0.300 29 S C -2.304 172.264 174.600 -0.054 0.000 1.087 29 S CA -1.121 57.106 58.200 0.046 0.000 0.965 29 S CB 2.024 65.272 63.200 0.081 0.000 1.089 29 S HN 0.448 nan 8.310 nan 0.000 0.496 30 P HA 0.496 nan 4.420 nan 0.000 0.293 30 P C -0.980 176.132 177.300 -0.314 0.000 1.304 30 P CA -0.409 62.327 63.100 -0.606 0.000 0.767 30 P CB 0.535 31.717 31.700 -0.864 0.000 1.247 31 V N -4.562 115.167 119.914 -0.308 0.000 3.159 31 V HA 0.531 4.661 4.120 0.017 0.000 0.308 31 V C -0.848 175.172 176.094 -0.124 0.000 1.190 31 V CA -1.106 61.072 62.300 -0.203 0.000 1.037 31 V CB 1.434 33.051 31.823 -0.343 0.000 1.060 31 V HN 0.426 nan 8.190 nan 0.000 0.437 32 D N 1.110 121.435 120.400 -0.125 0.000 2.351 32 D HA 0.423 5.073 4.640 0.017 0.000 0.251 32 D C -0.335 175.859 176.300 -0.177 0.000 1.137 32 D CA -0.022 53.910 54.000 -0.113 0.000 0.879 32 D CB 0.847 41.587 40.800 -0.100 0.000 1.181 32 D HN 0.644 nan 8.370 nan 0.000 0.448 33 I N 3.624 124.066 120.570 -0.213 0.000 2.291 33 I HA 0.120 4.300 4.170 0.017 0.000 0.290 33 I C 0.189 176.094 176.117 -0.353 0.000 1.050 33 I CA -0.479 60.594 61.300 -0.378 0.000 1.245 33 I CB 0.936 38.553 38.000 -0.639 0.000 1.405 33 I HN 0.357 nan 8.210 nan 0.000 0.478 34 D N 5.737 125.985 120.400 -0.253 0.000 2.393 34 D HA 0.017 4.667 4.640 0.017 0.000 0.232 34 D C 1.422 177.619 176.300 -0.171 0.000 1.192 34 D CA -0.060 53.843 54.000 -0.162 0.000 0.882 34 D CB 1.289 42.039 40.800 -0.083 0.000 1.038 34 D HN 0.665 nan 8.370 nan 0.000 0.499 35 T N 1.409 115.839 114.554 -0.208 0.000 2.929 35 T HA -0.178 4.182 4.350 0.017 0.000 0.271 35 T C 1.507 176.120 174.700 -0.145 0.000 1.085 35 T CA 0.974 62.976 62.100 -0.164 0.000 1.125 35 T CB -0.135 68.648 68.868 -0.142 0.000 0.874 35 T HN 0.465 nan 8.240 nan 0.000 0.494 36 H N 0.722 119.807 119.070 0.025 0.000 2.482 36 H HA 0.142 4.708 4.556 0.017 0.000 0.286 36 H C 2.218 177.556 175.328 0.017 0.000 1.017 36 H CA 1.576 57.641 56.048 0.028 0.000 1.322 36 H CB -0.157 29.613 29.762 0.014 0.000 1.426 36 H HN 0.444 nan 8.280 nan 0.000 0.546 37 T N 0.456 115.065 114.554 0.091 0.000 3.044 37 T HA 0.207 4.567 4.350 0.017 0.000 0.255 37 T C 1.123 175.841 174.700 0.030 0.000 1.073 37 T CA 0.354 62.482 62.100 0.046 0.000 1.125 37 T CB -0.063 68.814 68.868 0.015 0.000 0.908 37 T HN 0.316 nan 8.240 nan 0.000 0.480 38 A N 2.024 124.856 122.820 0.020 0.000 2.531 38 A HA 0.334 4.664 4.320 0.017 0.000 0.236 38 A C 0.272 177.895 177.584 0.065 0.000 1.062 38 A CA -0.001 52.069 52.037 0.056 0.000 0.760 38 A CB -0.023 19.050 19.000 0.121 0.000 0.995 38 A HN 0.339 nan 8.150 nan 0.000 0.501 39 K N 2.202 122.640 120.400 0.062 0.000 2.234 39 K HA 0.331 4.661 4.320 0.017 0.000 0.277 39 K C -0.665 175.961 176.600 0.043 0.000 1.038 39 K CA -0.496 55.818 56.287 0.046 0.000 0.888 39 K CB 0.388 32.905 32.500 0.027 0.000 1.091 39 K HN 0.601 nan 8.250 nan 0.000 0.467 40 Y N 3.527 123.760 120.300 -0.111 0.000 2.721 40 Y HA 0.062 4.622 4.550 0.016 0.000 0.329 40 Y C -0.484 175.358 175.900 -0.097 0.000 1.211 40 Y CA 0.117 58.118 58.100 -0.164 0.000 1.512 40 Y CB 0.565 38.925 38.460 -0.167 0.000 1.249 40 Y HN 0.686 nan 8.280 nan 0.000 0.549 41 D N 9.207 129.303 120.400 -0.506 0.000 2.456 41 D HA 0.282 4.933 4.640 0.017 0.000 0.287 41 D C -1.995 173.938 176.300 -0.612 0.000 1.186 41 D CA -2.351 51.373 54.000 -0.461 0.000 0.916 41 D CB 0.896 41.590 40.800 -0.177 0.000 1.029 41 D HN 0.347 nan 8.370 nan 0.000 0.498 42 P HA -0.194 nan 4.420 nan 0.000 0.219 42 P C 1.195 178.362 177.300 -0.222 0.000 1.144 42 P CA 0.851 63.616 63.100 -0.559 0.000 0.806 42 P CB 0.010 31.460 31.700 -0.417 0.000 0.771 43 S N -1.643 113.946 115.700 -0.184 0.000 2.555 43 S HA -0.025 4.455 4.470 0.017 0.000 0.230 43 S C 0.898 175.469 174.600 -0.048 0.000 0.978 43 S CA 0.037 58.184 58.200 -0.088 0.000 0.934 43 S CB -1.112 62.046 63.200 -0.069 0.000 0.766 43 S HN 0.077 nan 8.310 nan 0.000 0.533 44 L N 1.938 123.127 121.223 -0.057 0.000 2.349 44 L HA 0.345 4.695 4.340 0.017 0.000 0.275 44 L C 0.389 177.292 176.870 0.054 0.000 1.115 44 L CA -0.476 54.377 54.840 0.022 0.000 0.820 44 L CB 0.868 42.950 42.059 0.039 0.000 1.135 44 L HN 0.110 nan 8.230 nan 0.000 0.445 45 K N 3.486 123.936 120.400 0.083 0.000 2.090 45 K HA 0.373 4.703 4.320 0.017 0.000 0.250 45 K C -2.329 174.351 176.600 0.133 0.000 1.004 45 K CA -1.577 54.755 56.287 0.075 0.000 0.919 45 K CB 0.241 32.764 32.500 0.040 0.000 1.045 45 K HN 0.282 nan 8.250 nan 0.000 0.471 46 P HA 0.029 nan 4.420 nan 0.000 0.271 46 P C -0.375 176.957 177.300 0.054 0.000 1.216 46 P CA -0.205 62.959 63.100 0.107 0.000 0.776 46 P CB 0.448 32.175 31.700 0.046 0.000 0.881 47 L N 1.520 122.767 121.223 0.041 0.000 2.506 47 L HA 0.030 4.380 4.340 0.017 0.000 0.281 47 L C 0.850 177.649 176.870 -0.118 0.000 1.228 47 L CA 0.821 55.587 54.840 -0.123 0.000 0.850 47 L CB 0.289 42.224 42.059 -0.206 0.000 1.110 47 L HN 0.433 nan 8.230 nan 0.000 0.496 48 S N 3.038 118.643 115.700 -0.158 0.000 2.669 48 S HA 0.428 4.908 4.470 0.017 0.000 0.315 48 S C -0.719 173.745 174.600 -0.228 0.000 1.106 48 S CA -0.745 57.363 58.200 -0.154 0.000 1.107 48 S CB 0.856 63.990 63.200 -0.109 0.000 0.990 48 S HN 0.284 nan 8.310 nan 0.000 0.471 49 V N 5.203 124.947 119.914 -0.284 0.000 2.333 49 V HA 0.443 4.573 4.120 0.017 0.000 0.274 49 V C -0.039 175.817 176.094 -0.397 0.000 1.028 49 V CA -0.493 61.523 62.300 -0.473 0.000 0.851 49 V CB 1.083 32.535 31.823 -0.618 0.000 1.000 49 V HN 0.883 nan 8.190 nan 0.000 0.456 50 S N 5.170 120.702 115.700 -0.279 0.000 2.532 50 S HA 0.453 4.933 4.470 0.017 0.000 0.256 50 S C -0.256 174.412 174.600 0.114 0.000 1.298 50 S CA -0.401 57.745 58.200 -0.089 0.000 1.166 50 S CB 0.237 63.414 63.200 -0.039 0.000 1.022 50 S HN 0.648 nan 8.310 nan 0.000 0.480 51 Y N 1.856 122.139 120.300 -0.028 0.000 2.507 51 Y HA 0.109 4.670 4.550 0.019 0.000 0.254 51 Y C 1.890 177.788 175.900 -0.002 0.000 1.171 51 Y CA -1.440 56.647 58.100 -0.021 0.000 1.238 51 Y CB -0.252 38.190 38.460 -0.030 0.000 1.148 51 Y HN 0.615 nan 8.280 nan 0.000 0.525 52 D N -0.555 119.925 120.400 0.134 0.000 2.178 52 D HA -0.179 4.471 4.640 0.017 0.000 0.201 52 D C 0.702 177.046 176.300 0.074 0.000 0.980 52 D CA 1.118 55.166 54.000 0.080 0.000 0.842 52 D CB 0.071 40.897 40.800 0.043 0.000 0.948 52 D HN 0.249 nan 8.370 nan 0.000 0.472 53 Q N 0.481 120.329 119.800 0.080 0.000 2.201 53 Q HA 0.363 4.713 4.340 0.017 0.000 0.217 53 Q C 0.161 176.217 176.000 0.092 0.000 0.860 53 Q CA -0.260 55.585 55.803 0.070 0.000 0.984 53 Q CB 0.890 29.661 28.738 0.055 0.000 1.095 53 Q HN 0.324 nan 8.270 nan 0.000 0.477 54 A N 1.061 123.948 122.820 0.112 0.000 2.561 54 A HA 0.180 4.510 4.320 0.017 0.000 0.234 54 A C 0.154 177.874 177.584 0.227 0.000 1.055 54 A CA 0.590 52.728 52.037 0.168 0.000 0.756 54 A CB 0.224 19.307 19.000 0.137 0.000 0.986 54 A HN 0.113 nan 8.150 nan 0.000 0.505 55 T N 2.666 117.400 114.554 0.300 0.000 3.060 55 T HA 0.416 4.776 4.350 0.017 0.000 0.367 55 T C 0.284 175.042 174.700 0.097 0.000 1.229 55 T CA 0.037 62.241 62.100 0.174 0.000 1.104 55 T CB 0.170 69.105 68.868 0.112 0.000 1.083 55 T HN 0.946 nan 8.240 nan 0.000 0.524 56 S N 2.981 118.616 115.700 -0.109 0.000 2.585 56 S HA 0.497 4.977 4.470 0.017 0.000 0.273 56 S C 0.872 175.320 174.600 -0.254 0.000 1.339 56 S CA -0.762 57.090 58.200 -0.580 0.000 1.028 56 S CB 0.909 63.781 63.200 -0.547 0.000 0.906 56 S HN 0.566 nan 8.310 nan 0.000 0.528 57 L N 0.294 121.369 121.223 -0.247 0.000 2.641 57 L HA 0.484 4.834 4.340 0.017 0.000 0.207 57 L C 1.170 178.013 176.870 -0.045 0.000 1.049 57 L CA 0.013 54.793 54.840 -0.100 0.000 0.866 57 L CB 0.228 42.246 42.059 -0.067 0.000 1.264 57 L HN 0.715 nan 8.230 nan 0.000 0.483 58 R N -0.103 120.363 120.500 -0.056 0.000 2.710 58 R HA 0.533 4.883 4.340 0.017 0.000 0.270 58 R C -2.025 174.221 176.300 -0.091 0.000 1.021 58 R CA -0.577 55.508 56.100 -0.025 0.000 0.889 58 R CB 2.857 33.129 30.300 -0.046 0.000 1.243 58 R HN -0.013 nan 8.270 nan 0.000 0.464 59 I N 3.580 124.070 120.570 -0.134 0.000 2.465 59 I HA 0.447 4.627 4.170 0.017 0.000 0.291 59 I C -1.719 174.298 176.117 -0.166 0.000 1.014 59 I CA -1.056 60.083 61.300 -0.268 0.000 1.093 59 I CB 1.661 39.308 38.000 -0.588 0.000 1.267 59 I HN 0.557 nan 8.210 nan 0.000 0.431 60 L N 8.088 129.242 121.223 -0.115 0.000 2.386 60 L HA 0.533 4.883 4.340 0.017 0.000 0.271 60 L C -1.000 175.852 176.870 -0.030 0.000 0.993 60 L CA -0.289 54.506 54.840 -0.074 0.000 0.819 60 L CB 1.659 43.675 42.059 -0.071 0.000 1.294 60 L HN 0.604 nan 8.230 nan 0.000 0.414 61 N N 2.824 121.507 118.700 -0.027 0.000 2.406 61 N HA 0.119 4.869 4.740 0.017 0.000 0.251 61 N C -0.139 175.351 175.510 -0.034 0.000 1.069 61 N CA -0.145 52.908 53.050 0.005 0.000 0.947 61 N CB 0.583 39.076 38.487 0.009 0.000 1.111 61 N HN 0.774 nan 8.380 nan 0.000 0.497 62 N N 3.043 121.686 118.700 -0.096 0.000 2.268 62 N HA 0.157 4.907 4.740 0.017 0.000 0.204 62 N C 1.024 176.465 175.510 -0.116 0.000 1.124 62 N CA 0.298 53.263 53.050 -0.142 0.000 0.838 62 N CB 0.097 38.434 38.487 -0.251 0.000 0.994 62 N HN 0.632 nan 8.380 nan 0.000 0.489 63 G N 0.533 109.319 108.800 -0.023 0.000 2.195 63 G HA2 -0.307 3.663 3.960 0.017 0.000 0.246 63 G HA3 -0.307 3.663 3.960 0.017 0.000 0.246 63 G C 0.563 175.624 174.900 0.267 0.000 0.984 63 G CA 0.507 45.675 45.100 0.113 0.000 0.633 63 G HN 0.738 nan 8.290 nan 0.000 0.525 64 H N -1.559 117.629 119.070 0.197 0.000 3.680 64 H HA 0.708 5.283 4.556 0.031 0.000 0.260 64 H C 0.635 176.085 175.328 0.204 0.000 1.183 64 H CA 0.866 57.107 56.048 0.321 0.000 1.159 64 H CB 0.183 30.099 29.762 0.256 0.000 1.567 64 H HN 1.461 nan 8.280 nan 0.000 0.648 65 A N 1.144 123.916 122.820 -0.079 0.000 2.483 65 A HA 0.501 4.832 4.320 0.017 0.000 0.306 65 A C -1.950 175.643 177.584 0.015 0.000 1.137 65 A CA -0.664 51.342 52.037 -0.052 0.000 0.626 65 A CB 0.455 19.361 19.000 -0.157 0.000 1.352 65 A HN 0.230 nan 8.150 nan 0.000 0.508 66 F N -0.038 119.954 119.950 0.070 0.000 2.508 66 F HA 0.834 5.359 4.527 -0.005 0.000 0.325 66 F C -0.553 175.215 175.800 -0.053 0.000 1.090 66 F CA -1.163 56.803 58.000 -0.057 0.000 0.945 66 F CB 1.329 40.255 39.000 -0.123 0.000 1.156 66 F HN 0.276 nan 8.300 nan 0.000 0.463 67 N N 2.079 120.783 118.700 0.006 0.000 2.392 67 N HA 0.404 5.154 4.740 0.017 0.000 0.283 67 N C -1.196 174.207 175.510 -0.179 0.000 1.003 67 N CA -0.634 52.364 53.050 -0.088 0.000 0.892 67 N CB 2.284 40.717 38.487 -0.090 0.000 1.193 67 N HN 0.542 nan 8.380 nan 0.000 0.487 68 V N 2.510 122.167 119.914 -0.429 0.000 2.408 68 V HA 0.165 4.296 4.120 0.017 0.000 0.267 68 V C 0.480 176.354 176.094 -0.366 0.000 1.047 68 V CA -0.381 61.570 62.300 -0.581 0.000 0.937 68 V CB 0.214 31.365 31.823 -1.121 0.000 0.999 68 V HN 0.527 nan 8.190 nan 0.000 0.472 69 E N 3.999 124.041 120.200 -0.264 0.000 2.242 69 E HA 0.612 4.972 4.350 0.017 0.000 0.275 69 E C -1.239 175.218 176.600 -0.237 0.000 1.002 69 E CA -0.367 55.964 56.400 -0.115 0.000 0.841 69 E CB 1.638 31.288 29.700 -0.083 0.000 1.109 69 E HN 0.499 nan 8.360 nan 0.000 0.394 70 F N 0.476 120.420 119.950 -0.010 0.000 2.579 70 F HA 0.168 4.705 4.527 0.017 0.000 0.324 70 F C 0.193 176.017 175.800 0.040 0.000 1.058 70 F CA -1.111 56.902 58.000 0.023 0.000 0.944 70 F CB 1.294 40.300 39.000 0.010 0.000 1.245 70 F HN 0.302 nan 8.300 nan 0.000 0.477 71 D N 1.618 122.140 120.400 0.203 0.000 2.363 71 D HA 0.057 4.707 4.640 0.017 0.000 0.263 71 D C -0.043 176.371 176.300 0.189 0.000 1.258 71 D CA 0.069 54.165 54.000 0.161 0.000 0.907 71 D CB 0.287 41.156 40.800 0.115 0.000 1.107 71 D HN 0.499 nan 8.370 nan 0.000 0.495 72 D N 0.974 121.501 120.400 0.212 0.000 2.559 72 D HA -0.035 4.615 4.640 0.017 0.000 0.234 72 D C 0.754 177.218 176.300 0.274 0.000 1.226 72 D CA -0.217 53.930 54.000 0.245 0.000 0.830 72 D CB -0.369 40.685 40.800 0.424 0.000 1.028 72 D HN 0.190 nan 8.370 nan 0.000 0.492 73 S N -1.139 114.675 115.700 0.190 0.000 2.593 73 S HA 0.103 4.583 4.470 0.017 0.000 0.217 73 S C 0.583 175.257 174.600 0.125 0.000 0.966 73 S CA -0.175 58.128 58.200 0.171 0.000 0.914 73 S CB 0.005 63.279 63.200 0.123 0.000 0.776 73 S HN 0.276 nan 8.310 nan 0.000 0.523 74 Q N -0.155 119.701 119.800 0.094 0.000 2.565 74 Q HA 0.332 4.682 4.340 0.017 0.000 0.294 74 Q C -1.825 174.184 176.000 0.015 0.000 1.005 74 Q CA -0.923 54.911 55.803 0.052 0.000 0.771 74 Q CB 0.853 29.619 28.738 0.047 0.000 1.486 74 Q HN -0.008 nan 8.270 nan 0.000 0.422 75 D N 1.126 121.521 120.400 -0.008 0.000 2.848 75 D HA 0.053 4.703 4.640 0.017 0.000 0.232 75 D C 0.360 176.661 176.300 0.001 0.000 1.107 75 D CA 0.580 54.562 54.000 -0.030 0.000 1.020 75 D CB 0.175 40.953 40.800 -0.037 0.000 1.148 75 D HN 0.263 nan 8.370 nan 0.000 0.453 76 K N 0.050 120.462 120.400 0.021 0.000 2.137 76 K HA 0.183 4.514 4.320 0.017 0.000 0.202 76 K C 0.498 177.135 176.600 0.061 0.000 1.052 76 K CA 0.434 56.749 56.287 0.046 0.000 0.961 76 K CB 0.557 33.099 32.500 0.069 0.000 0.741 76 K HN 0.120 nan 8.250 nan 0.000 0.452 77 A N 1.427 124.276 122.820 0.048 0.000 2.522 77 A HA 0.454 4.784 4.320 0.017 0.000 0.285 77 A C -0.750 176.928 177.584 0.157 0.000 1.198 77 A CA -0.723 51.369 52.037 0.092 0.000 0.742 77 A CB 0.698 19.610 19.000 -0.146 0.000 1.176 77 A HN 0.002 nan 8.150 nan 0.000 0.444 78 V N 0.237 120.271 119.914 0.200 0.000 3.040 78 V HA 0.909 5.039 4.120 0.017 0.000 0.312 78 V C -1.071 175.048 176.094 0.042 0.000 1.115 78 V CA -1.066 61.309 62.300 0.124 0.000 0.998 78 V CB 1.767 33.597 31.823 0.012 0.000 1.042 78 V HN 0.838 nan 8.190 nan 0.000 0.433 79 L N 2.769 123.947 121.223 -0.075 0.000 2.341 79 L HA 0.814 5.164 4.340 0.017 0.000 0.278 79 L C -0.252 176.520 176.870 -0.164 0.000 1.005 79 L CA 0.077 54.749 54.840 -0.280 0.000 0.818 79 L CB 1.323 42.956 42.059 -0.711 0.000 1.259 79 L HN 0.960 nan 8.230 nan 0.000 0.418 80 K N 2.899 123.197 120.400 -0.170 0.000 2.522 80 K HA 0.850 5.180 4.320 0.017 0.000 0.275 80 K C -0.332 176.190 176.600 -0.131 0.000 1.006 80 K CA -0.626 55.602 56.287 -0.098 0.000 0.890 80 K CB 1.803 34.268 32.500 -0.058 0.000 1.475 80 K HN 0.865 nan 8.250 nan 0.000 0.441 81 G N 0.093 108.843 108.800 -0.084 0.000 2.593 81 G HA2 0.070 4.040 3.960 0.017 0.000 0.237 81 G HA3 0.070 4.040 3.960 0.017 0.000 0.237 81 G C 0.500 175.338 174.900 -0.102 0.000 1.312 81 G CA 0.077 45.134 45.100 -0.072 0.000 0.896 81 G HN 1.329 nan 8.290 nan 0.000 0.574 82 G N -0.639 108.129 108.800 -0.052 0.000 2.622 82 G HA2 -0.085 3.885 3.960 0.017 0.000 0.307 82 G HA3 -0.085 3.885 3.960 0.017 0.000 0.307 82 G C -0.315 174.602 174.900 0.029 0.000 1.226 82 G CA 1.837 46.934 45.100 -0.005 0.000 0.997 82 G HN 1.572 nan 8.290 nan 0.000 0.551 83 P HA 0.257 nan 4.420 nan 0.000 0.255 83 P C 0.704 177.987 177.300 -0.027 0.000 1.248 83 P CA 0.313 63.424 63.100 0.018 0.000 0.807 83 P CB 0.031 31.751 31.700 0.033 0.000 1.150 84 L N 0.574 121.750 121.223 -0.079 0.000 2.350 84 L HA 0.321 4.671 4.340 0.017 0.000 0.275 84 L C 0.270 177.162 176.870 0.038 0.000 1.099 84 L CA -0.426 54.382 54.840 -0.053 0.000 0.808 84 L CB 0.353 42.302 42.059 -0.183 0.000 1.149 84 L HN -0.259 nan 8.230 nan 0.000 0.442 85 D N 2.415 122.880 120.400 0.109 0.000 2.280 85 D HA 0.528 5.178 4.640 0.017 0.000 0.236 85 D C 0.547 176.907 176.300 0.100 0.000 1.082 85 D CA 0.503 54.553 54.000 0.082 0.000 0.834 85 D CB 1.731 42.565 40.800 0.057 0.000 1.100 85 D HN 0.775 nan 8.370 nan 0.000 0.486 86 G N 2.314 111.137 108.800 0.038 0.000 2.615 86 G HA2 -0.169 3.801 3.960 0.017 0.000 0.218 86 G HA3 -0.169 3.801 3.960 0.017 0.000 0.218 86 G C -0.519 174.399 174.900 0.031 0.000 1.339 86 G CA -0.667 44.422 45.100 -0.017 0.000 0.884 86 G HN 0.490 nan 8.290 nan 0.000 0.559 87 T N 0.773 115.280 114.554 -0.078 0.000 2.807 87 T HA 0.630 4.990 4.350 0.017 0.000 0.279 87 T C -1.264 173.339 174.700 -0.161 0.000 0.993 87 T CA -0.043 62.022 62.100 -0.059 0.000 0.970 87 T CB 1.247 70.050 68.868 -0.108 0.000 0.950 87 T HN 0.524 nan 8.240 nan 0.000 0.441 88 Y N 1.821 122.022 120.300 -0.165 0.000 2.350 88 Y HA 0.469 5.028 4.550 0.015 0.000 0.338 88 Y C 0.731 176.525 175.900 -0.177 0.000 0.961 88 Y CA -1.120 56.877 58.100 -0.171 0.000 1.100 88 Y CB 1.280 39.675 38.460 -0.108 0.000 1.179 88 Y HN 0.327 nan 8.280 nan 0.000 0.454 89 R N 2.686 123.001 120.500 -0.309 0.000 2.297 89 R HA 0.349 4.699 4.340 0.017 0.000 0.308 89 R C -0.866 175.326 176.300 -0.181 0.000 1.029 89 R CA -1.144 54.748 56.100 -0.348 0.000 0.929 89 R CB 1.288 31.120 30.300 -0.780 0.000 1.046 89 R HN 0.558 nan 8.270 nan 0.000 0.461 90 L N 4.484 125.670 121.223 -0.061 0.000 2.462 90 L HA 0.062 4.412 4.340 0.017 0.000 0.272 90 L C 0.674 177.473 176.870 -0.118 0.000 1.166 90 L CA 0.830 55.492 54.840 -0.297 0.000 0.880 90 L CB 0.424 42.163 42.059 -0.534 0.000 1.142 90 L HN 0.786 nan 8.230 nan 0.000 0.473 91 I N 2.599 123.170 120.570 0.002 0.000 3.445 91 I HA 0.179 4.359 4.170 0.017 0.000 0.288 91 I C -0.341 175.870 176.117 0.156 0.000 1.198 91 I CA 0.053 61.459 61.300 0.177 0.000 1.417 91 I CB 0.279 38.453 38.000 0.289 0.000 1.205 91 I HN 0.886 nan 8.210 nan 0.000 0.448 92 Q N 0.474 120.329 119.800 0.092 0.000 2.647 92 Q HA 0.388 4.738 4.340 0.017 0.000 0.283 92 Q C -1.202 174.886 176.000 0.146 0.000 0.943 92 Q CA -0.801 55.091 55.803 0.148 0.000 0.813 92 Q CB 1.205 29.974 28.738 0.051 0.000 1.477 92 Q HN 0.178 nan 8.270 nan 0.000 0.393 93 F N -1.251 118.786 119.950 0.145 0.000 2.593 93 F HA 0.947 5.488 4.527 0.024 0.000 0.320 93 F C -0.593 175.181 175.800 -0.043 0.000 1.060 93 F CA -0.636 57.348 58.000 -0.028 0.000 0.940 93 F CB 1.907 40.848 39.000 -0.098 0.000 1.268 93 F HN 0.866 nan 8.300 nan 0.000 0.475 94 H N -0.929 118.165 119.070 0.039 0.000 2.948 94 H HA 0.590 5.160 4.556 0.023 0.000 0.315 94 H C -2.316 172.783 175.328 -0.382 0.000 1.360 94 H CA -1.183 54.734 56.048 -0.219 0.000 1.125 94 H CB 1.528 31.174 29.762 -0.193 0.000 1.844 94 H HN 0.655 nan 8.280 nan 0.000 0.529 95 F N -0.083 119.768 119.950 -0.165 0.000 2.611 95 F HA 0.475 5.008 4.527 0.009 0.000 0.324 95 F C 0.263 176.051 175.800 -0.019 0.000 1.061 95 F CA -0.690 57.315 58.000 0.008 0.000 0.954 95 F CB 1.769 40.869 39.000 0.166 0.000 1.301 95 F HN 0.401 nan 8.300 nan 0.000 0.482 96 H N 0.118 119.480 119.070 0.486 0.000 2.538 96 H HA 0.399 4.968 4.556 0.022 0.000 0.353 96 H C -1.399 174.245 175.328 0.527 0.000 1.109 96 H CA -0.873 55.367 56.048 0.320 0.000 1.192 96 H CB 2.049 31.963 29.762 0.253 0.000 1.555 96 H HN 0.824 nan 8.280 nan 0.000 0.518 97 W N 1.238 122.779 121.300 0.402 0.000 3.042 97 W HA 0.653 5.312 4.660 -0.001 0.000 0.342 97 W C -0.866 175.864 176.519 0.352 0.000 1.240 97 W CA -1.391 56.159 57.345 0.342 0.000 1.166 97 W CB 0.486 30.182 29.460 0.393 0.000 1.469 97 W HN 0.693 nan 8.180 nan 0.000 0.579 98 G N -0.109 108.983 108.800 0.487 0.000 2.521 98 G HA2 0.411 4.381 3.960 0.017 0.000 0.323 98 G HA3 0.411 4.381 3.960 0.017 0.000 0.323 98 G C 0.404 175.537 174.900 0.389 0.000 1.211 98 G CA -0.388 44.945 45.100 0.388 0.000 0.979 98 G HN 0.952 nan 8.290 nan 0.000 0.490 99 S N -1.121 114.765 115.700 0.309 0.000 2.481 99 S HA 0.203 4.683 4.470 0.017 0.000 0.231 99 S C 0.772 175.483 174.600 0.185 0.000 0.996 99 S CA 0.283 58.627 58.200 0.240 0.000 0.942 99 S CB -0.237 63.082 63.200 0.199 0.000 0.768 99 S HN 0.316 nan 8.310 nan 0.000 0.520 100 L N 0.425 121.750 121.223 0.169 0.000 2.409 100 L HA 0.415 4.765 4.340 0.017 0.000 0.255 100 L C -0.248 176.676 176.870 0.091 0.000 1.027 100 L CA -0.815 54.092 54.840 0.111 0.000 0.834 100 L CB 1.875 43.987 42.059 0.090 0.000 1.426 100 L HN -0.118 nan 8.230 nan 0.000 0.411 101 D N 0.993 121.427 120.400 0.055 0.000 2.310 101 D HA -0.066 4.584 4.640 0.017 0.000 0.212 101 D C 1.706 178.014 176.300 0.013 0.000 0.965 101 D CA 1.054 55.078 54.000 0.040 0.000 0.879 101 D CB 0.125 40.937 40.800 0.020 0.000 0.921 101 D HN 0.807 nan 8.370 nan 0.000 0.510 102 G N 0.106 108.906 108.800 0.001 0.000 2.776 102 G HA2 -0.087 3.883 3.960 0.017 0.000 0.209 102 G HA3 -0.087 3.883 3.960 0.017 0.000 0.209 102 G C 0.547 175.398 174.900 -0.082 0.000 1.145 102 G CA 0.224 45.300 45.100 -0.040 0.000 0.791 102 G HN 0.387 nan 8.290 nan 0.000 0.530 103 Q N -3.735 116.018 119.800 -0.078 0.000 2.590 103 Q HA 0.590 4.940 4.340 0.017 0.000 0.295 103 Q C 0.097 175.942 176.000 -0.258 0.000 0.973 103 Q CA -0.522 55.129 55.803 -0.254 0.000 0.768 103 Q CB 1.414 30.038 28.738 -0.190 0.000 1.479 103 Q HN 0.390 nan 8.270 nan 0.000 0.419 104 G N 0.484 108.859 108.800 -0.709 0.000 3.211 104 G HA2 -0.168 3.802 3.960 0.017 0.000 0.202 104 G HA3 -0.168 3.802 3.960 0.017 0.000 0.202 104 G C 0.086 174.834 174.900 -0.253 0.000 1.035 104 G CA 0.083 44.962 45.100 -0.369 0.000 0.846 104 G HN 1.135 nan 8.290 nan 0.000 0.464 105 S N 0.464 116.059 115.700 -0.175 0.000 2.603 105 S HA 0.610 5.090 4.470 0.017 0.000 0.268 105 S C 0.824 175.423 174.600 -0.002 0.000 1.317 105 S CA 0.623 58.888 58.200 0.107 0.000 1.012 105 S CB 2.135 65.564 63.200 0.382 0.000 0.926 105 S HN 0.369 nan 8.310 nan 0.000 0.539 106 E N 0.632 120.927 120.200 0.159 0.000 2.065 106 E HA 0.038 4.398 4.350 0.017 0.000 0.191 106 E C -0.109 176.474 176.600 -0.027 0.000 0.960 106 E CA 0.394 56.838 56.400 0.074 0.000 0.824 106 E CB -0.221 29.458 29.700 -0.035 0.000 0.793 106 E HN 0.779 nan 8.360 nan 0.000 0.459 107 H N 0.783 119.959 119.070 0.176 0.000 2.771 107 H HA 0.088 4.654 4.556 0.016 0.000 0.364 107 H C 0.131 175.613 175.328 0.256 0.000 1.133 107 H CA 0.588 56.754 56.048 0.195 0.000 1.423 107 H CB 0.764 30.688 29.762 0.269 0.000 1.425 107 H HN 0.052 nan 8.280 nan 0.000 0.606 108 T N -1.076 113.594 114.554 0.193 0.000 2.916 108 T HA 0.620 4.980 4.350 0.017 0.000 0.292 108 T C -0.824 173.846 174.700 -0.051 0.000 1.055 108 T CA -1.039 61.071 62.100 0.016 0.000 1.009 108 T CB 1.302 70.130 68.868 -0.066 0.000 1.118 108 T HN 0.277 nan 8.240 nan 0.000 0.497 109 V N 2.314 122.135 119.914 -0.156 0.000 2.376 109 V HA 0.342 4.472 4.120 0.017 0.000 0.287 109 V C -0.572 175.422 176.094 -0.166 0.000 1.015 109 V CA -0.694 61.491 62.300 -0.193 0.000 0.834 109 V CB 0.790 32.528 31.823 -0.142 0.000 1.001 109 V HN 1.110 nan 8.190 nan 0.000 0.428 110 D N 4.928 125.234 120.400 -0.156 0.000 2.686 110 D HA -0.189 4.461 4.640 0.017 0.000 0.235 110 D C 1.056 177.298 176.300 -0.097 0.000 1.160 110 D CA 0.983 54.923 54.000 -0.100 0.000 0.645 110 D CB -0.466 40.296 40.800 -0.062 0.000 1.039 110 D HN 0.848 nan 8.370 nan 0.000 0.423 111 K N -2.870 117.465 120.400 -0.108 0.000 3.547 111 K HA -0.265 4.065 4.320 0.017 0.000 0.309 111 K C 0.585 177.100 176.600 -0.141 0.000 1.324 111 K CA 1.225 57.450 56.287 -0.103 0.000 0.988 111 K CB -1.327 31.128 32.500 -0.075 0.000 1.261 111 K HN 0.564 nan 8.250 nan 0.000 0.444 112 K N 2.501 122.786 120.400 -0.190 0.000 2.379 112 K HA 0.098 4.428 4.320 0.017 0.000 0.284 112 K C -0.408 175.981 176.600 -0.353 0.000 1.044 112 K CA 0.234 56.346 56.287 -0.291 0.000 0.974 112 K CB 0.469 32.735 32.500 -0.389 0.000 0.962 112 K HN -0.002 nan 8.250 nan 0.000 0.474 113 K N 3.616 123.813 120.400 -0.338 0.000 2.183 113 K HA 0.186 4.516 4.320 0.017 0.000 0.274 113 K C -0.877 175.504 176.600 -0.364 0.000 1.009 113 K CA -0.575 55.531 56.287 -0.302 0.000 0.888 113 K CB 0.887 33.209 32.500 -0.297 0.000 1.078 113 K HN 0.382 nan 8.250 nan 0.000 0.459 114 Y N 0.022 120.214 120.300 -0.179 0.000 2.392 114 Y HA 0.190 4.750 4.550 0.016 0.000 0.323 114 Y C 1.441 177.327 175.900 -0.024 0.000 1.291 114 Y CA -0.225 57.827 58.100 -0.080 0.000 1.345 114 Y CB 1.047 39.506 38.460 -0.002 0.000 1.320 114 Y HN 0.728 nan 8.280 nan 0.000 0.518 115 A N 0.804 123.751 122.820 0.211 0.000 2.015 115 A HA 0.356 4.686 4.320 0.017 0.000 0.219 115 A C 0.784 178.510 177.584 0.237 0.000 1.163 115 A CA 1.593 53.722 52.037 0.154 0.000 0.646 115 A CB -0.542 18.531 19.000 0.121 0.000 0.806 115 A HN 0.739 nan 8.150 nan 0.000 0.448 116 A N -1.699 121.310 122.820 0.315 0.000 2.564 116 A HA 0.671 5.001 4.320 0.017 0.000 0.291 116 A C -1.030 176.816 177.584 0.436 0.000 1.102 116 A CA -0.262 52.029 52.037 0.423 0.000 0.660 116 A CB 0.779 20.069 19.000 0.483 0.000 1.283 116 A HN 0.212 nan 8.150 nan 0.000 0.430 117 E N 0.038 120.510 120.200 0.453 0.000 2.291 117 E HA 0.496 4.856 4.350 0.017 0.000 0.276 117 E C -2.015 174.685 176.600 0.166 0.000 0.896 117 E CA -0.642 55.930 56.400 0.286 0.000 0.774 117 E CB 1.747 31.584 29.700 0.229 0.000 1.227 117 E HN 0.755 nan 8.360 nan 0.000 0.413 118 L N 4.645 125.896 121.223 0.047 0.000 2.289 118 L HA 0.409 4.759 4.340 0.017 0.000 0.285 118 L C -1.411 175.375 176.870 -0.139 0.000 1.049 118 L CA -0.034 54.635 54.840 -0.286 0.000 0.804 118 L CB 0.896 42.778 42.059 -0.295 0.000 1.195 118 L HN 0.620 nan 8.230 nan 0.000 0.428 119 H N 5.596 124.496 119.070 -0.283 0.000 2.638 119 H HA 0.447 5.012 4.556 0.016 0.000 0.317 119 H C -1.017 174.186 175.328 -0.208 0.000 1.006 119 H CA -0.863 55.075 56.048 -0.183 0.000 1.222 119 H CB 1.259 30.898 29.762 -0.205 0.000 1.419 119 H HN 0.494 nan 8.280 nan 0.000 0.489 120 L N 4.718 125.976 121.223 0.059 0.000 2.255 120 L HA 0.246 4.596 4.340 0.017 0.000 0.289 120 L C -0.413 176.426 176.870 -0.052 0.000 1.046 120 L CA -0.585 54.267 54.840 0.020 0.000 0.816 120 L CB 1.035 43.153 42.059 0.097 0.000 1.197 120 L HN 0.362 nan 8.230 nan 0.000 0.427 121 V N 2.966 122.806 119.914 -0.123 0.000 2.394 121 V HA 0.396 4.526 4.120 0.017 0.000 0.282 121 V C -0.511 175.495 176.094 -0.146 0.000 1.031 121 V CA -0.639 61.656 62.300 -0.010 0.000 0.881 121 V CB 0.970 32.891 31.823 0.164 0.000 0.982 121 V HN 0.646 nan 8.190 nan 0.000 0.451 122 H N 3.400 122.564 119.070 0.155 0.000 2.768 122 H HA 0.645 5.213 4.556 0.019 0.000 0.371 122 H C -0.794 174.762 175.328 0.380 0.000 1.151 122 H CA -0.713 55.445 56.048 0.183 0.000 1.165 122 H CB 1.568 31.386 29.762 0.094 0.000 1.722 122 H HN 0.779 nan 8.280 nan 0.000 0.543 123 W N 1.088 122.622 121.300 0.389 0.000 2.761 123 W HA 0.448 5.118 4.660 0.016 0.000 0.340 123 W C -0.736 175.816 176.519 0.055 0.000 1.072 123 W CA -0.903 56.611 57.345 0.281 0.000 1.215 123 W CB 1.005 30.626 29.460 0.267 0.000 1.420 123 W HN 0.437 nan 8.180 nan 0.000 0.519 124 N N 3.021 121.743 118.700 0.038 0.000 2.438 124 N HA 0.017 4.767 4.740 0.017 0.000 0.267 124 N C 0.621 176.068 175.510 -0.105 0.000 1.222 124 N CA 0.522 53.255 53.050 -0.527 0.000 0.930 124 N CB 0.868 39.057 38.487 -0.498 0.000 1.083 124 N HN 0.497 nan 8.380 nan 0.000 0.476 128 Y N 1.759 122.106 120.300 0.078 0.000 2.458 128 Y HA 0.348 4.908 4.550 0.017 0.000 0.256 128 Y C 1.795 177.738 175.900 0.071 0.000 1.159 128 Y CA 0.516 58.650 58.100 0.056 0.000 1.261 128 Y CB 1.101 39.572 38.460 0.018 0.000 1.119 128 Y HN 0.460 nan 8.280 nan 0.000 0.524 129 G N 0.675 109.657 108.800 0.304 0.000 2.550 129 G HA2 -0.341 3.629 3.960 0.017 0.000 0.233 129 G HA3 -0.341 3.629 3.960 0.017 0.000 0.233 129 G C -0.062 174.849 174.900 0.017 0.000 1.170 129 G CA 0.645 45.878 45.100 0.222 0.000 0.693 129 G HN 0.518 nan 8.290 nan 0.000 0.512 130 D N -2.068 118.126 120.400 -0.344 0.000 2.599 130 D HA 0.568 5.218 4.640 0.017 0.000 0.252 130 D C 0.525 176.272 176.300 -0.921 0.000 1.232 130 D CA -0.336 53.170 54.000 -0.823 0.000 0.819 130 D CB 0.065 40.656 40.800 -0.350 0.000 1.401 130 D HN 0.247 nan 8.370 nan 0.000 0.429 131 F N 0.995 120.226 119.950 -1.199 0.000 2.134 131 F HA 0.092 4.632 4.527 0.021 0.000 0.299 131 F C 2.126 177.718 175.800 -0.347 0.000 1.097 131 F CA 2.288 59.819 58.000 -0.782 0.000 1.264 131 F CB -0.328 38.312 39.000 -0.601 0.000 1.001 131 F HN 0.525 nan 8.300 nan 0.000 0.479 132 G N 0.356 109.042 108.800 -0.190 0.000 2.422 132 G HA2 -0.223 3.747 3.960 0.017 0.000 0.218 132 G HA3 -0.223 3.747 3.960 0.017 0.000 0.218 132 G C 1.760 176.523 174.900 -0.229 0.000 1.146 132 G CA 0.622 45.628 45.100 -0.157 0.000 0.769 132 G HN 0.181 nan 8.290 nan 0.000 0.547 133 K N 0.750 121.016 120.400 -0.223 0.000 2.116 133 K HA 0.175 4.505 4.320 0.017 0.000 0.203 133 K C 2.864 179.287 176.600 -0.294 0.000 1.052 133 K CA 0.972 57.139 56.287 -0.199 0.000 0.952 133 K CB -0.550 31.887 32.500 -0.105 0.000 0.729 133 K HN 0.249 nan 8.250 nan 0.000 0.446 134 A N 1.471 124.117 122.820 -0.289 0.000 1.933 134 A HA -0.121 4.209 4.320 0.017 0.000 0.218 134 A C 2.212 179.582 177.584 -0.356 0.000 1.175 134 A CA 1.802 53.689 52.037 -0.250 0.000 0.628 134 A CB -0.735 18.264 19.000 -0.003 0.000 0.814 134 A HN 0.160 nan 8.150 nan 0.000 0.444 135 V N -2.604 117.029 119.914 -0.468 0.000 3.305 135 V HA -0.138 3.992 4.120 0.017 0.000 0.269 135 V C 1.516 177.455 176.094 -0.260 0.000 1.157 135 V CA 1.834 63.899 62.300 -0.391 0.000 1.157 135 V CB -1.011 30.528 31.823 -0.473 0.000 0.772 135 V HN 0.618 nan 8.190 nan 0.000 0.498 136 Q N 0.168 119.804 119.800 -0.274 0.000 2.403 136 Q HA 0.194 4.544 4.340 0.017 0.000 0.203 136 Q C 0.037 175.892 176.000 -0.242 0.000 0.932 136 Q CA 0.175 55.849 55.803 -0.216 0.000 0.945 136 Q CB 0.261 28.882 28.738 -0.195 0.000 1.045 136 Q HN 0.679 nan 8.270 nan 0.000 0.511 137 Q N 0.034 119.646 119.800 -0.314 0.000 2.345 137 Q HA 0.219 4.569 4.340 0.017 0.000 0.268 137 Q C -1.993 173.926 176.000 -0.136 0.000 1.054 137 Q CA -2.141 53.474 55.803 -0.312 0.000 0.835 137 Q CB 1.445 29.739 28.738 -0.740 0.000 1.339 137 Q HN -0.094 nan 8.270 nan 0.000 0.447 138 P HA -0.125 nan 4.420 nan 0.000 0.223 138 P C 0.098 177.430 177.300 0.053 0.000 1.151 138 P CA 1.238 64.343 63.100 0.007 0.000 0.787 138 P CB 0.320 32.036 31.700 0.028 0.000 0.788 139 D N -1.266 119.200 120.400 0.111 0.000 2.755 139 D HA 0.168 4.818 4.640 0.017 0.000 0.257 139 D C 1.519 178.008 176.300 0.315 0.000 1.291 139 D CA -0.567 53.557 54.000 0.206 0.000 0.836 139 D CB -0.885 40.052 40.800 0.229 0.000 1.059 139 D HN 0.019 nan 8.370 nan 0.000 0.486 140 G N 0.028 108.939 108.800 0.184 0.000 2.453 140 G HA2 0.150 4.120 3.960 0.017 0.000 0.215 140 G HA3 0.150 4.120 3.960 0.017 0.000 0.215 140 G C 0.563 175.645 174.900 0.304 0.000 1.147 140 G CA 0.167 45.384 45.100 0.194 0.000 0.802 140 G HN 0.292 nan 8.290 nan 0.000 0.535 141 L N -0.081 121.301 121.223 0.265 0.000 2.354 141 L HA 0.738 5.088 4.340 0.017 0.000 0.264 141 L C -0.758 176.172 176.870 0.100 0.000 1.008 141 L CA -1.117 53.880 54.840 0.263 0.000 0.819 141 L CB 2.464 44.568 42.059 0.075 0.000 1.339 141 L HN 0.040 nan 8.230 nan 0.000 0.420 142 A N 2.215 125.036 122.820 0.002 0.000 2.335 142 A HA 0.745 5.075 4.320 0.017 0.000 0.304 142 A C -1.089 176.363 177.584 -0.220 0.000 1.118 142 A CA -0.443 51.363 52.037 -0.385 0.000 0.757 142 A CB 1.575 20.038 19.000 -0.896 0.000 1.188 142 A HN 0.342 nan 8.150 nan 0.000 0.460 143 V N 3.383 123.012 119.914 -0.474 0.000 2.384 143 V HA 0.364 4.494 4.120 0.017 0.000 0.287 143 V C -0.516 175.413 176.094 -0.276 0.000 1.020 143 V CA -0.541 61.488 62.300 -0.451 0.000 0.850 143 V CB 1.374 32.547 31.823 -1.084 0.000 0.987 143 V HN 0.807 nan 8.190 nan 0.000 0.436 144 L N 5.125 126.331 121.223 -0.028 0.000 2.260 144 L HA 0.755 5.105 4.340 0.017 0.000 0.289 144 L C 0.621 177.567 176.870 0.127 0.000 1.057 144 L CA 0.445 55.298 54.840 0.022 0.000 0.811 144 L CB 0.751 42.840 42.059 0.051 0.000 1.184 144 L HN 0.721 nan 8.230 nan 0.000 0.429 145 G N 6.332 115.235 108.800 0.172 0.000 2.372 145 G HA2 0.641 4.611 3.960 0.017 0.000 0.323 145 G HA3 0.641 4.611 3.960 0.017 0.000 0.323 145 G C -0.939 173.924 174.900 -0.062 0.000 1.152 145 G CA -0.410 44.822 45.100 0.220 0.000 0.906 145 G HN 0.579 nan 8.290 nan 0.000 0.460 146 I N 1.624 122.136 120.570 -0.097 0.000 2.499 146 I HA 0.313 4.493 4.170 0.017 0.000 0.288 146 I C -0.800 175.217 176.117 -0.165 0.000 1.048 146 I CA -0.671 60.539 61.300 -0.151 0.000 1.062 146 I CB 2.093 40.073 38.000 -0.033 0.000 1.238 146 I HN 0.256 nan 8.210 nan 0.000 0.426 147 F N 5.853 125.762 119.950 -0.068 0.000 2.418 147 F HA 0.365 4.902 4.527 0.016 0.000 0.341 147 F C -0.038 175.689 175.800 -0.121 0.000 1.120 147 F CA -0.351 57.513 58.000 -0.227 0.000 1.232 147 F CB 0.549 39.012 39.000 -0.895 0.000 1.175 147 F HN 0.137 nan 8.300 nan 0.000 0.569 148 L N 3.181 124.531 121.223 0.212 0.000 2.313 148 L HA 0.428 4.778 4.340 0.017 0.000 0.283 148 L C -0.268 176.743 176.870 0.234 0.000 1.013 148 L CA -0.745 54.213 54.840 0.197 0.000 0.816 148 L CB 1.545 43.737 42.059 0.222 0.000 1.236 148 L HN 0.589 nan 8.230 nan 0.000 0.419 149 K N 1.925 122.444 120.400 0.198 0.000 2.221 149 K HA 0.823 5.153 4.320 0.017 0.000 0.243 149 K C -1.109 175.548 176.600 0.095 0.000 0.968 149 K CA -0.932 55.479 56.287 0.206 0.000 0.846 149 K CB 1.938 34.583 32.500 0.243 0.000 1.141 149 K HN 0.156 nan 8.250 nan 0.000 0.434 150 V N 1.495 121.446 119.914 0.062 0.000 2.432 150 V HA 0.539 4.669 4.120 0.017 0.000 0.275 150 V C 0.522 176.625 176.094 0.015 0.000 1.043 150 V CA 0.634 62.943 62.300 0.015 0.000 0.925 150 V CB 0.437 32.260 31.823 -0.001 0.000 0.985 150 V HN 1.117 nan 8.190 nan 0.000 0.466 151 G N 3.531 112.333 108.800 0.003 0.000 2.927 151 G HA2 0.185 4.155 3.960 0.017 0.000 0.111 151 G HA3 0.185 4.155 3.960 0.017 0.000 0.111 151 G C -0.258 174.640 174.900 -0.002 0.000 1.198 151 G CA 0.015 45.119 45.100 0.006 0.000 1.382 151 G HN 0.588 nan 8.290 nan 0.000 0.663 152 S N 0.839 116.542 115.700 0.004 0.000 2.593 152 S HA 0.589 5.069 4.470 0.017 0.000 0.269 152 S C 0.705 175.303 174.600 -0.003 0.000 1.334 152 S CA 0.210 58.411 58.200 0.001 0.000 1.015 152 S CB 1.301 64.505 63.200 0.007 0.000 0.912 152 S HN 1.356 nan 8.310 nan 0.000 0.541 153 A N 1.351 124.168 122.820 -0.006 0.000 2.425 153 A HA 0.395 4.725 4.320 0.017 0.000 0.242 153 A C 0.234 177.824 177.584 0.011 0.000 1.077 153 A CA -0.181 51.851 52.037 -0.008 0.000 0.781 153 A CB -0.017 18.979 19.000 -0.007 0.000 1.020 153 A HN 0.594 nan 8.150 nan 0.000 0.494 154 K N 2.461 122.872 120.400 0.019 0.000 2.292 154 K HA 0.438 4.768 4.320 0.017 0.000 0.270 154 K C -2.242 174.399 176.600 0.068 0.000 1.062 154 K CA -2.178 54.139 56.287 0.049 0.000 0.916 154 K CB 1.022 33.564 32.500 0.071 0.000 1.166 154 K HN 0.284 nan 8.250 nan 0.000 0.458 155 P HA -0.104 nan 4.420 nan 0.000 0.215 155 P C 0.917 178.283 177.300 0.109 0.000 1.153 155 P CA 1.117 64.258 63.100 0.067 0.000 0.853 155 P CB 0.245 31.973 31.700 0.047 0.000 0.788 156 G N -0.636 108.237 108.800 0.122 0.000 2.559 156 G HA2 -0.185 3.785 3.960 0.017 0.000 0.216 156 G HA3 -0.185 3.785 3.960 0.017 0.000 0.216 156 G C 1.282 176.393 174.900 0.352 0.000 1.126 156 G CA 0.164 45.370 45.100 0.177 0.000 0.778 156 G HN 0.234 nan 8.290 nan 0.000 0.543 157 L N -0.199 121.194 121.223 0.284 0.000 2.446 157 L HA 0.283 4.633 4.340 0.017 0.000 0.219 157 L C 2.456 179.477 176.870 0.251 0.000 1.116 157 L CA 1.021 56.052 54.840 0.319 0.000 0.844 157 L CB 0.087 42.268 42.059 0.204 0.000 0.970 157 L HN 0.206 nan 8.230 nan 0.000 0.457 158 Q N 0.018 119.937 119.800 0.198 0.000 2.167 158 Q HA -0.189 4.162 4.340 0.017 0.000 0.202 158 Q C 2.131 178.227 176.000 0.160 0.000 0.970 158 Q CA 1.653 57.534 55.803 0.129 0.000 0.855 158 Q CB -0.077 28.715 28.738 0.090 0.000 0.911 158 Q HN 0.405 nan 8.270 nan 0.000 0.438 159 K N -0.878 119.680 120.400 0.262 0.000 2.152 159 K HA -0.112 4.218 4.320 0.017 0.000 0.206 159 K C 1.844 178.630 176.600 0.310 0.000 1.048 159 K CA 1.329 57.791 56.287 0.292 0.000 0.933 159 K CB -0.004 32.733 32.500 0.396 0.000 0.721 159 K HN 0.114 nan 8.250 nan 0.000 0.447 160 V N 0.502 120.556 119.914 0.234 0.000 2.307 160 V HA -0.206 3.924 4.120 0.017 0.000 0.245 160 V C 2.218 178.217 176.094 -0.157 0.000 1.045 160 V CA 1.367 63.642 62.300 -0.043 0.000 1.024 160 V CB -0.231 31.597 31.823 0.008 0.000 0.651 160 V HN 0.074 nan 8.190 nan 0.000 0.449 161 V N 0.232 120.126 119.914 -0.033 0.000 2.392 161 V HA -0.262 3.868 4.120 0.017 0.000 0.249 161 V C 2.184 178.221 176.094 -0.095 0.000 1.059 161 V CA 2.162 64.421 62.300 -0.069 0.000 1.051 161 V CB -0.613 31.198 31.823 -0.019 0.000 0.658 161 V HN 0.574 nan 8.190 nan 0.000 0.455 162 D N -0.882 119.498 120.400 -0.033 0.000 2.269 162 D HA -0.065 4.585 4.640 0.017 0.000 0.208 162 D C 1.853 178.123 176.300 -0.049 0.000 0.963 162 D CA 0.834 54.819 54.000 -0.024 0.000 0.864 162 D CB 0.295 41.108 40.800 0.023 0.000 0.936 162 D HN 0.361 nan 8.370 nan 0.000 0.505 163 V N 0.527 120.391 119.914 -0.084 0.000 3.541 163 V HA 0.017 4.147 4.120 0.017 0.000 0.267 163 V C 2.008 177.972 176.094 -0.216 0.000 1.213 163 V CA 0.337 62.569 62.300 -0.115 0.000 1.149 163 V CB -0.174 31.595 31.823 -0.090 0.000 0.822 163 V HN 0.127 nan 8.190 nan 0.000 0.462 164 L N 1.046 122.097 121.223 -0.287 0.000 2.131 164 L HA -0.155 4.195 4.340 0.017 0.000 0.210 164 L C 2.178 178.929 176.870 -0.198 0.000 1.092 164 L CA 2.071 56.709 54.840 -0.337 0.000 0.759 164 L CB -0.705 41.121 42.059 -0.387 0.000 0.903 164 L HN 0.573 nan 8.230 nan 0.000 0.435 165 D N -1.418 118.901 120.400 -0.136 0.000 2.371 165 D HA -0.147 4.503 4.640 0.017 0.000 0.221 165 D C 1.884 178.137 176.300 -0.079 0.000 0.986 165 D CA 0.920 54.866 54.000 -0.089 0.000 0.899 165 D CB -0.130 40.632 40.800 -0.063 0.000 0.902 165 D HN 0.289 nan 8.370 nan 0.000 0.530 166 S N 0.236 115.880 115.700 -0.093 0.000 2.548 166 S HA 0.034 4.514 4.470 0.017 0.000 0.215 166 S C 1.225 175.776 174.600 -0.082 0.000 0.976 166 S CA -0.249 57.907 58.200 -0.073 0.000 0.908 166 S CB -0.747 62.416 63.200 -0.062 0.000 0.781 166 S HN 0.564 nan 8.310 nan 0.000 0.519 167 I N -2.136 118.367 120.570 -0.112 0.000 3.083 167 I HA 0.517 4.697 4.170 0.017 0.000 0.336 167 I C 0.936 177.004 176.117 -0.082 0.000 1.497 167 I CA -0.758 60.481 61.300 -0.101 0.000 0.936 167 I CB 0.519 38.435 38.000 -0.140 0.000 1.671 167 I HN -0.060 nan 8.210 nan 0.000 0.535 168 K N 1.666 122.028 120.400 -0.063 0.000 2.103 168 K HA -0.057 4.273 4.320 0.017 0.000 0.207 168 K C 0.724 177.314 176.600 -0.015 0.000 1.048 168 K CA 1.913 58.175 56.287 -0.042 0.000 0.930 168 K CB 0.095 32.577 32.500 -0.031 0.000 0.716 168 K HN 0.714 nan 8.250 nan 0.000 0.444 169 T N -1.627 112.921 114.554 -0.009 0.000 2.932 169 T HA 0.243 4.603 4.350 0.017 0.000 0.289 169 T C -0.670 174.038 174.700 0.014 0.000 1.039 169 T CA -1.117 60.991 62.100 0.012 0.000 1.024 169 T CB 1.862 70.737 68.868 0.012 0.000 1.090 169 T HN 0.088 nan 8.240 nan 0.000 0.496 170 K N 0.198 120.618 120.400 0.034 0.000 2.511 170 K HA 0.281 4.611 4.320 0.017 0.000 0.280 170 K C 1.428 178.031 176.600 0.005 0.000 1.008 170 K CA 1.402 57.706 56.287 0.029 0.000 1.050 170 K CB -0.699 31.829 32.500 0.048 0.000 0.889 170 K HN 1.140 nan 8.250 nan 0.000 0.484 171 G N 3.124 111.919 108.800 -0.008 0.000 2.217 171 G HA2 -0.268 3.702 3.960 0.017 0.000 0.246 171 G HA3 -0.268 3.702 3.960 0.017 0.000 0.246 171 G C -0.273 174.613 174.900 -0.022 0.000 0.990 171 G CA 0.160 45.250 45.100 -0.016 0.000 0.627 171 G HN 0.604 nan 8.290 nan 0.000 0.522 172 K N 1.324 121.709 120.400 -0.024 0.000 2.270 172 K HA 0.548 4.878 4.320 0.017 0.000 0.276 172 K C 0.436 177.008 176.600 -0.047 0.000 1.023 172 K CA 0.539 56.806 56.287 -0.033 0.000 0.955 172 K CB 1.224 33.702 32.500 -0.036 0.000 0.975 172 K HN 0.518 nan 8.250 nan 0.000 0.471 173 S N 0.280 115.951 115.700 -0.048 0.000 2.632 173 S HA 0.856 5.336 4.470 0.017 0.000 0.289 173 S C -1.251 173.317 174.600 -0.054 0.000 1.115 173 S CA -0.997 57.168 58.200 -0.059 0.000 0.889 173 S CB 2.168 65.339 63.200 -0.049 0.000 1.116 173 S HN 0.655 nan 8.310 nan 0.000 0.486 174 A N 0.729 123.514 122.820 -0.057 0.000 2.549 174 A HA 0.680 5.010 4.320 0.017 0.000 0.297 174 A C -1.211 176.377 177.584 0.008 0.000 1.061 174 A CA -0.798 51.222 52.037 -0.029 0.000 0.690 174 A CB 0.893 19.871 19.000 -0.037 0.000 1.287 174 A HN 0.861 nan 8.150 nan 0.000 0.402 175 D N -0.030 120.386 120.400 0.027 0.000 2.525 175 D HA 0.312 4.962 4.640 0.017 0.000 0.235 175 D C -0.857 175.532 176.300 0.149 0.000 1.137 175 D CA 1.901 55.931 54.000 0.050 0.000 0.868 175 D CB 0.154 40.968 40.800 0.022 0.000 1.180 175 D HN 0.338 nan 8.370 nan 0.000 0.465 176 F N 2.633 122.527 119.950 -0.093 0.000 2.766 176 F HA 0.167 4.711 4.527 0.028 0.000 0.355 176 F C -0.341 175.408 175.800 -0.085 0.000 1.434 176 F CA -0.465 57.474 58.000 -0.101 0.000 1.139 176 F CB 0.256 39.157 39.000 -0.167 0.000 1.816 176 F HN 0.219 nan 8.300 nan 0.000 0.600 177 T N -1.843 112.600 114.554 -0.185 0.000 2.902 177 T HA 0.342 4.702 4.350 0.017 0.000 0.280 177 T C 0.476 175.059 174.700 -0.196 0.000 0.992 177 T CA -0.346 61.660 62.100 -0.156 0.000 1.015 177 T CB 1.199 70.018 68.868 -0.082 0.000 1.044 177 T HN 0.419 nan 8.240 nan 0.000 0.520 178 N N -1.339 117.299 118.700 -0.103 0.000 2.725 178 N HA -0.186 4.564 4.740 0.017 0.000 0.249 178 N C -0.960 174.516 175.510 -0.058 0.000 1.103 178 N CA 0.455 53.466 53.050 -0.065 0.000 0.707 178 N CB -1.704 36.743 38.487 -0.067 0.000 1.043 178 N HN 0.633 nan 8.380 nan 0.000 0.553 179 F N 1.478 121.301 119.950 -0.211 0.000 2.410 179 F HA 0.328 4.870 4.527 0.025 0.000 0.348 179 F C 0.320 176.194 175.800 0.124 0.000 1.106 179 F CA -1.001 56.937 58.000 -0.103 0.000 1.163 179 F CB 0.786 39.703 39.000 -0.138 0.000 1.129 179 F HN -0.041 nan 8.300 nan 0.000 0.516 180 D N 8.437 128.391 120.400 -0.744 0.000 2.396 180 D HA 0.272 4.922 4.640 0.017 0.000 0.225 180 D C -1.828 174.158 176.300 -0.524 0.000 1.121 180 D CA -2.505 51.244 54.000 -0.418 0.000 0.853 180 D CB 1.471 42.106 40.800 -0.275 0.000 1.043 180 D HN 0.286 nan 8.370 nan 0.000 0.500 181 P HA -0.030 nan 4.420 nan 0.000 0.237 181 P C 1.009 178.357 177.300 0.080 0.000 1.178 181 P CA 0.277 63.425 63.100 0.080 0.000 0.766 181 P CB 0.395 32.146 31.700 0.085 0.000 0.876 182 R N -0.110 120.445 120.500 0.092 0.000 2.193 182 R HA -0.011 4.339 4.340 0.017 0.000 0.229 182 R C 2.407 178.722 176.300 0.026 0.000 1.110 182 R CA 1.286 57.446 56.100 0.100 0.000 0.988 182 R CB -0.992 29.349 30.300 0.068 0.000 0.871 182 R HN 0.232 nan 8.270 nan 0.000 0.458 183 G N 0.348 109.129 108.800 -0.030 0.000 2.776 183 G HA2 -0.094 3.876 3.960 0.017 0.000 0.209 183 G HA3 -0.094 3.876 3.960 0.017 0.000 0.209 183 G C 1.130 176.068 174.900 0.064 0.000 1.145 183 G CA 0.108 45.206 45.100 -0.004 0.000 0.791 183 G HN 0.178 nan 8.290 nan 0.000 0.530 184 L N -0.031 121.238 121.223 0.076 0.000 2.640 184 L HA 0.380 4.730 4.340 0.017 0.000 0.230 184 L C 0.464 177.368 176.870 0.056 0.000 1.123 184 L CA -0.197 54.699 54.840 0.093 0.000 0.900 184 L CB 0.115 42.203 42.059 0.048 0.000 1.146 184 L HN 0.060 nan 8.230 nan 0.000 0.484 185 L N 1.679 122.925 121.223 0.039 0.000 2.350 185 L HA 0.363 4.713 4.340 0.017 0.000 0.275 185 L C -1.824 175.051 176.870 0.009 0.000 1.099 185 L CA -1.808 53.042 54.840 0.015 0.000 0.808 185 L CB 0.613 42.668 42.059 -0.006 0.000 1.149 185 L HN -0.141 nan 8.230 nan 0.000 0.442 186 P HA 0.047 nan 4.420 nan 0.000 0.279 186 P C 0.178 177.465 177.300 -0.022 0.000 1.282 186 P CA -0.440 62.656 63.100 -0.006 0.000 0.788 186 P CB 0.998 32.692 31.700 -0.011 0.000 1.139 187 E N 0.059 120.243 120.200 -0.026 0.000 2.051 187 E HA -0.096 4.264 4.350 0.017 0.000 0.192 187 E C 0.545 177.115 176.600 -0.049 0.000 0.991 187 E CA 0.739 57.119 56.400 -0.034 0.000 0.799 187 E CB -0.132 29.549 29.700 -0.031 0.000 0.748 187 E HN 0.376 nan 8.360 nan 0.000 0.449 188 S N -0.359 115.303 115.700 -0.065 0.000 2.554 188 S HA 0.235 4.715 4.470 0.017 0.000 0.278 188 S C 0.526 175.077 174.600 -0.081 0.000 1.242 188 S CA -0.639 57.509 58.200 -0.086 0.000 1.051 188 S CB 1.030 64.151 63.200 -0.132 0.000 0.986 188 S HN 0.331 nan 8.310 nan 0.000 0.502 189 L N 2.876 124.062 121.223 -0.062 0.000 2.741 189 L HA 0.274 4.624 4.340 0.017 0.000 0.237 189 L C -0.123 176.773 176.870 0.043 0.000 1.178 189 L CA -0.254 54.574 54.840 -0.019 0.000 0.973 189 L CB -0.150 41.902 42.059 -0.013 0.000 1.255 189 L HN 0.556 nan 8.230 nan 0.000 0.498 190 D N 1.133 121.475 120.400 -0.096 0.000 2.443 190 D HA 0.173 4.823 4.640 0.017 0.000 0.239 190 D C -0.409 175.801 176.300 -0.151 0.000 1.136 190 D CA 0.766 54.647 54.000 -0.198 0.000 0.879 190 D CB 0.580 41.022 40.800 -0.597 0.000 1.195 190 D HN 0.130 nan 8.370 nan 0.000 0.443 191 Y N -1.314 118.924 120.300 -0.102 0.000 2.655 191 Y HA 0.626 5.186 4.550 0.017 0.000 0.336 191 Y C -1.395 174.480 175.900 -0.042 0.000 1.154 191 Y CA -1.477 56.561 58.100 -0.104 0.000 1.055 191 Y CB 1.023 39.478 38.460 -0.008 0.000 1.295 191 Y HN 0.225 nan 8.280 nan 0.000 0.465 192 W N 0.878 122.431 121.300 0.422 0.000 2.627 192 W HA 0.633 5.302 4.660 0.016 0.000 0.339 192 W C -0.667 176.108 176.519 0.426 0.000 1.058 192 W CA -0.727 56.812 57.345 0.324 0.000 1.223 192 W CB 2.263 31.881 29.460 0.263 0.000 1.389 192 W HN 0.721 nan 8.180 nan 0.000 0.541 193 T N 2.342 117.255 114.554 0.599 0.000 2.916 193 T HA 0.671 5.032 4.350 0.017 0.000 0.305 193 T C -1.693 173.282 174.700 0.459 0.000 1.119 193 T CA -0.228 62.155 62.100 0.472 0.000 1.008 193 T CB 1.479 70.585 68.868 0.395 0.000 1.129 193 T HN 0.336 nan 8.240 nan 0.000 0.480 194 Y N 1.715 122.159 120.300 0.241 0.000 2.641 194 Y HA 0.763 5.323 4.550 0.016 0.000 0.333 194 Y C -3.280 172.757 175.900 0.228 0.000 1.174 194 Y CA -2.482 55.737 58.100 0.197 0.000 1.057 194 Y CB 0.675 39.234 38.460 0.166 0.000 1.322 194 Y HN 0.412 nan 8.280 nan 0.000 0.457 195 P HA 0.530 nan 4.420 nan 0.000 0.287 195 P C -0.444 176.925 177.300 0.114 0.000 1.281 195 P CA 0.397 63.525 63.100 0.048 0.000 0.781 195 P CB 1.852 33.622 31.700 0.116 0.000 0.903 196 G N 1.695 110.562 108.800 0.113 0.000 3.000 196 G HA2 0.615 4.585 3.960 0.017 0.000 0.170 196 G HA3 0.615 4.585 3.960 0.017 0.000 0.170 196 G C -0.993 174.079 174.900 0.285 0.000 1.160 196 G CA -0.265 45.011 45.100 0.294 0.000 0.945 196 G HN 0.653 nan 8.290 nan 0.000 0.593 197 S N -1.272 114.684 115.700 0.426 0.000 2.697 197 S HA 0.728 5.208 4.470 0.017 0.000 0.289 197 S C -0.456 174.373 174.600 0.382 0.000 1.149 197 S CA -0.752 57.622 58.200 0.290 0.000 0.850 197 S CB 1.115 64.428 63.200 0.188 0.000 1.151 197 S HN 0.653 nan 8.310 nan 0.000 0.491 198 L N 1.463 122.806 121.223 0.200 0.000 2.483 198 L HA 0.245 4.595 4.340 0.017 0.000 0.275 198 L C 1.725 178.722 176.870 0.213 0.000 1.220 198 L CA 0.129 55.094 54.840 0.208 0.000 0.833 198 L CB 0.391 42.492 42.059 0.071 0.000 1.102 198 L HN 1.089 nan 8.230 nan 0.000 0.490 199 T N -3.763 110.958 114.554 0.278 0.000 3.069 199 T HA 0.096 4.456 4.350 0.017 0.000 0.252 199 T C 0.508 175.296 174.700 0.146 0.000 1.053 199 T CA 0.053 62.296 62.100 0.238 0.000 0.964 199 T CB -0.205 68.824 68.868 0.269 0.000 1.005 199 T HN 0.717 nan 8.240 nan 0.000 0.532 200 T N -0.394 114.098 114.554 -0.105 0.000 2.908 200 T HA 0.637 4.997 4.350 0.017 0.000 0.290 200 T C -3.327 170.756 174.700 -1.027 0.000 1.034 200 T CA -2.556 59.119 62.100 -0.708 0.000 1.010 200 T CB 1.577 70.122 68.868 -0.538 0.000 1.068 200 T HN -0.224 nan 8.240 nan 0.000 0.481 201 P HA 0.109 nan 4.420 nan 0.000 0.263 201 P C -1.711 174.955 177.300 -1.058 0.000 1.175 201 P CA -0.910 61.085 63.100 -1.842 0.000 0.761 201 P CB 0.034 29.998 31.700 -2.894 0.000 0.794 202 P HA 0.111 nan 4.420 nan 0.000 0.255 202 P C 0.182 177.219 177.300 -0.438 0.000 1.301 202 P CA 0.147 62.810 63.100 -0.728 0.000 0.817 202 P CB -0.059 31.520 31.700 -0.201 0.000 1.259 203 L N -2.864 118.126 121.223 -0.387 0.000 4.040 203 L HA -0.213 4.137 4.340 0.017 0.000 0.410 203 L C 0.353 177.191 176.870 -0.054 0.000 1.187 203 L CA 0.081 54.817 54.840 -0.173 0.000 0.956 203 L CB -2.303 39.675 42.059 -0.136 0.000 2.022 203 L HN 0.090 nan 8.230 nan 0.000 0.897 204 L N 0.782 121.968 121.223 -0.062 0.000 2.485 204 L HA 0.007 4.357 4.340 0.017 0.000 0.275 204 L C 1.278 178.152 176.870 0.007 0.000 1.207 204 L CA 0.475 55.298 54.840 -0.028 0.000 0.855 204 L CB 0.179 42.203 42.059 -0.060 0.000 1.114 204 L HN 0.145 nan 8.230 nan 0.000 0.485 205 E N 2.353 122.562 120.200 0.016 0.000 2.122 205 E HA 0.079 4.439 4.350 0.017 0.000 0.288 205 E C 0.148 176.760 176.600 0.020 0.000 1.260 205 E CA -0.224 56.203 56.400 0.044 0.000 1.344 205 E CB 0.104 29.836 29.700 0.053 0.000 1.337 205 E HN 0.725 nan 8.360 nan 0.000 0.484 206 C N -1.241 118.061 119.300 0.004 0.000 3.512 206 C HA 0.418 4.888 4.460 0.017 0.000 0.276 206 C C 0.311 175.282 174.990 -0.031 0.000 1.592 206 C CA -0.621 58.380 59.018 -0.028 0.000 1.803 206 C CB -0.889 26.802 27.740 -0.082 0.000 2.996 206 C HN 0.129 nan 8.230 nan 0.000 0.590 207 V N 2.003 121.888 119.914 -0.049 0.000 2.448 207 V HA 0.458 4.588 4.120 0.017 0.000 0.295 207 V C 0.072 176.036 176.094 -0.216 0.000 1.025 207 V CA 0.269 62.447 62.300 -0.203 0.000 0.859 207 V CB 1.803 33.375 31.823 -0.418 0.000 0.988 207 V HN 0.423 nan 8.190 nan 0.000 0.431 208 T N 4.618 119.018 114.554 -0.256 0.000 2.723 208 T HA 0.271 4.631 4.350 0.017 0.000 0.297 208 T C -0.481 173.990 174.700 -0.381 0.000 0.925 208 T CA 0.026 61.980 62.100 -0.244 0.000 1.030 208 T CB 0.015 68.755 68.868 -0.213 0.000 0.905 208 T HN 0.556 nan 8.240 nan 0.000 0.502 209 W N 3.638 124.730 121.300 -0.347 0.000 2.316 209 W HA 0.543 5.210 4.660 0.013 0.000 0.311 209 W C 0.026 176.431 176.519 -0.189 0.000 1.217 209 W CA -0.770 56.386 57.345 -0.315 0.000 1.199 209 W CB 0.539 29.680 29.460 -0.532 0.000 1.202 209 W HN 0.456 nan 8.180 nan 0.000 0.528 210 I N 4.691 125.307 120.570 0.077 0.000 2.448 210 I HA 0.219 4.399 4.170 0.017 0.000 0.281 210 I C -0.814 175.380 176.117 0.128 0.000 1.027 210 I CA -0.898 60.419 61.300 0.029 0.000 1.111 210 I CB 0.913 38.746 38.000 -0.278 0.000 1.236 210 I HN -0.082 nan 8.210 nan 0.000 0.452 211 V N 6.998 127.066 119.914 0.256 0.000 2.347 211 V HA 0.368 4.498 4.120 0.017 0.000 0.280 211 V C 0.366 176.615 176.094 0.258 0.000 1.021 211 V CA -0.604 61.807 62.300 0.184 0.000 0.847 211 V CB 1.687 33.589 31.823 0.133 0.000 0.990 211 V HN 0.504 nan 8.190 nan 0.000 0.444 212 L N 4.279 125.554 121.223 0.086 0.000 2.426 212 L HA 0.247 4.597 4.340 0.017 0.000 0.271 212 L C 1.666 178.589 176.870 0.089 0.000 1.169 212 L CA 0.006 54.877 54.840 0.051 0.000 0.836 212 L CB 0.559 42.613 42.059 -0.009 0.000 1.112 212 L HN 0.716 nan 8.230 nan 0.000 0.465 213 K N 2.331 122.627 120.400 -0.174 0.000 2.057 213 K HA -0.096 4.234 4.320 0.017 0.000 0.206 213 K C 0.726 177.331 176.600 0.008 0.000 1.050 213 K CA 0.921 57.060 56.287 -0.246 0.000 0.935 213 K CB 0.216 32.191 32.500 -0.874 0.000 0.715 213 K HN 0.612 nan 8.250 nan 0.000 0.439 214 E N 2.221 122.380 120.200 -0.068 0.000 2.180 214 E HA 0.130 4.490 4.350 0.017 0.000 0.283 214 E C -2.367 174.255 176.600 0.038 0.000 1.061 214 E CA -2.704 53.684 56.400 -0.020 0.000 0.861 214 E CB 0.911 30.571 29.700 -0.066 0.000 1.056 214 E HN 0.120 nan 8.360 nan 0.000 0.407 215 P HA 0.131 nan 4.420 nan 0.000 0.276 215 P C -0.274 177.055 177.300 0.049 0.000 1.252 215 P CA -0.187 62.936 63.100 0.039 0.000 0.802 215 P CB 0.537 32.233 31.700 -0.007 0.000 1.035 216 I N -1.864 118.743 120.570 0.061 0.000 2.566 216 I HA 0.581 4.761 4.170 0.017 0.000 0.303 216 I C 0.051 176.214 176.117 0.076 0.000 0.983 216 I CA -0.823 60.517 61.300 0.067 0.000 1.235 216 I CB 1.549 39.599 38.000 0.083 0.000 1.386 216 I HN 0.239 nan 8.210 nan 0.000 0.494 217 S N 4.389 120.126 115.700 0.060 0.000 2.525 217 S HA 0.789 5.269 4.470 0.017 0.000 0.290 217 S C -0.261 174.359 174.600 0.032 0.000 1.152 217 S CA -0.565 57.666 58.200 0.052 0.000 1.072 217 S CB 1.608 64.832 63.200 0.041 0.000 1.027 217 S HN 0.959 nan 8.310 nan 0.000 0.500 218 V N -0.171 119.747 119.914 0.007 0.000 3.074 218 V HA 0.914 5.044 4.120 0.017 0.000 0.314 218 V C 0.054 176.112 176.094 -0.060 0.000 1.117 218 V CA -0.740 61.535 62.300 -0.042 0.000 1.014 218 V CB 1.334 33.089 31.823 -0.113 0.000 1.057 218 V HN 1.176 nan 8.190 nan 0.000 0.438 219 S N 1.091 116.742 115.700 -0.081 0.000 2.652 219 S HA 0.345 4.825 4.470 0.017 0.000 0.270 219 S C 1.376 175.913 174.600 -0.106 0.000 1.243 219 S CA 0.128 58.285 58.200 -0.072 0.000 0.999 219 S CB 1.201 64.367 63.200 -0.057 0.000 0.973 219 S HN 1.881 nan 8.310 nan 0.000 0.544 220 S N 1.071 116.726 115.700 -0.076 0.000 2.370 220 S HA -0.218 4.262 4.470 0.017 0.000 0.226 220 S C 1.359 175.897 174.600 -0.103 0.000 1.033 220 S CA 1.510 59.662 58.200 -0.080 0.000 1.011 220 S CB -0.945 62.227 63.200 -0.046 0.000 0.852 220 S HN 0.813 nan 8.310 nan 0.000 0.457 221 E N 1.593 121.739 120.200 -0.089 0.000 2.110 221 E HA -0.087 4.273 4.350 0.017 0.000 0.193 221 E C 2.412 178.928 176.600 -0.139 0.000 0.988 221 E CA 1.337 57.683 56.400 -0.091 0.000 0.804 221 E CB -0.331 29.331 29.700 -0.063 0.000 0.745 221 E HN 0.688 nan 8.360 nan 0.000 0.458 222 Q N -0.060 119.632 119.800 -0.180 0.000 2.046 222 Q HA -0.114 4.236 4.340 0.017 0.000 0.200 222 Q C 2.246 177.946 176.000 -0.499 0.000 0.975 222 Q CA 1.645 57.283 55.803 -0.276 0.000 0.836 222 Q CB 0.006 28.588 28.738 -0.259 0.000 0.896 222 Q HN 0.224 nan 8.270 nan 0.000 0.428 223 V N 0.876 120.477 119.914 -0.523 0.000 2.515 223 V HA -0.206 3.924 4.120 0.017 0.000 0.250 223 V C 2.124 177.995 176.094 -0.372 0.000 1.058 223 V CA 1.182 63.071 62.300 -0.684 0.000 1.064 223 V CB -0.562 31.009 31.823 -0.421 0.000 0.675 223 V HN 0.287 nan 8.190 nan 0.000 0.461 224 L N -0.351 120.747 121.223 -0.209 0.000 2.191 224 L HA -0.146 4.204 4.340 0.017 0.000 0.212 224 L C 2.584 179.404 176.870 -0.084 0.000 1.103 224 L CA 1.543 56.323 54.840 -0.101 0.000 0.769 224 L CB -0.561 41.460 42.059 -0.064 0.000 0.908 224 L HN 0.269 nan 8.230 nan 0.000 0.438 225 K N -0.837 119.493 120.400 -0.118 0.000 2.155 225 K HA -0.101 4.229 4.320 0.017 0.000 0.203 225 K C 2.098 178.684 176.600 -0.024 0.000 1.052 225 K CA 0.976 57.222 56.287 -0.070 0.000 0.948 225 K CB -0.142 32.311 32.500 -0.079 0.000 0.728 225 K HN 0.113 nan 8.250 nan 0.000 0.448 226 F N 1.690 121.400 119.950 -0.400 0.000 2.126 226 F HA -0.133 4.412 4.527 0.029 0.000 0.299 226 F C 2.040 177.648 175.800 -0.321 0.000 1.096 226 F CA 1.220 58.825 58.000 -0.659 0.000 1.255 226 F CB -0.661 37.491 39.000 -1.413 0.000 0.997 226 F HN -0.039 nan 8.300 nan 0.000 0.479 227 R N -0.009 120.524 120.500 0.055 0.000 2.323 227 R HA -0.054 4.296 4.340 0.017 0.000 0.198 227 R C 1.641 178.022 176.300 0.135 0.000 0.988 227 R CA 0.406 56.646 56.100 0.233 0.000 1.041 227 R CB -0.188 30.228 30.300 0.194 0.000 0.926 227 R HN 0.255 nan 8.270 nan 0.000 0.476 228 K N 0.232 120.669 120.400 0.062 0.000 2.400 228 K HA 0.111 4.441 4.320 0.017 0.000 0.194 228 K C 0.412 177.026 176.600 0.023 0.000 1.033 228 K CA 0.036 56.341 56.287 0.031 0.000 1.021 228 K CB 0.264 32.763 32.500 -0.002 0.000 0.808 228 K HN 0.049 nan 8.250 nan 0.000 0.505 229 L N 1.027 122.277 121.223 0.045 0.000 2.461 229 L HA -0.008 4.342 4.340 0.017 0.000 0.259 229 L C 0.155 177.023 176.870 -0.003 0.000 1.248 229 L CA 0.257 55.115 54.840 0.031 0.000 0.823 229 L CB 0.226 42.349 42.059 0.106 0.000 1.111 229 L HN 0.155 nan 8.230 nan 0.000 0.516 230 N N -0.929 117.761 118.700 -0.017 0.000 2.238 230 N HA 0.265 5.015 4.740 0.017 0.000 0.302 230 N C -0.086 175.421 175.510 -0.004 0.000 1.072 230 N CA -0.715 52.319 53.050 -0.026 0.000 0.792 230 N CB 1.721 40.225 38.487 0.029 0.000 1.425 230 N HN 0.331 nan 8.380 nan 0.000 0.478 231 F N 0.568 120.567 119.950 0.082 0.000 2.259 231 F HA -0.042 4.471 4.527 -0.022 0.000 0.298 231 F C 1.666 177.491 175.800 0.041 0.000 1.088 231 F CA 0.357 58.396 58.000 0.066 0.000 1.358 231 F CB -0.264 38.779 39.000 0.072 0.000 1.040 231 F HN 0.494 nan 8.300 nan 0.000 0.505 232 N N 0.718 119.554 118.700 0.227 0.000 2.424 232 N HA 0.179 4.929 4.740 0.017 0.000 0.257 232 N C 0.499 176.057 175.510 0.081 0.000 1.250 232 N CA 0.218 53.345 53.050 0.129 0.000 0.946 232 N CB 0.721 39.270 38.487 0.102 0.000 1.175 232 N HN 0.095 nan 8.380 nan 0.000 0.477 233 G N -0.733 108.098 108.800 0.052 0.000 2.537 233 G HA2 0.090 4.060 3.960 0.017 0.000 0.273 233 G HA3 0.090 4.060 3.960 0.017 0.000 0.273 233 G C -0.339 174.574 174.900 0.023 0.000 1.189 233 G CA -0.545 44.573 45.100 0.029 0.000 0.881 233 G HN 0.758 nan 8.290 nan 0.000 0.535 234 E N -0.359 119.849 120.200 0.012 0.000 2.414 234 E HA 0.321 4.681 4.350 0.017 0.000 0.263 234 E C 1.173 177.779 176.600 0.009 0.000 1.000 234 E CA 0.667 57.072 56.400 0.009 0.000 0.914 234 E CB 0.055 29.756 29.700 0.001 0.000 0.948 234 E HN 1.094 nan 8.360 nan 0.000 0.444 235 G N 3.573 112.379 108.800 0.010 0.000 2.246 235 G HA2 -0.288 3.682 3.960 0.017 0.000 0.273 235 G HA3 -0.288 3.682 3.960 0.017 0.000 0.273 235 G C -0.303 174.604 174.900 0.012 0.000 1.055 235 G CA 0.711 45.817 45.100 0.009 0.000 0.851 235 G HN 0.598 nan 8.290 nan 0.000 0.500 236 E N -0.550 119.661 120.200 0.018 0.000 2.339 236 E HA 0.539 4.899 4.350 0.017 0.000 0.262 236 E C -2.541 174.076 176.600 0.028 0.000 0.934 236 E CA -2.319 54.094 56.400 0.022 0.000 0.802 236 E CB 1.397 31.113 29.700 0.025 0.000 1.275 236 E HN 0.106 nan 8.360 nan 0.000 0.427 237 P HA -0.010 nan 4.420 nan 0.000 0.268 237 P C -0.958 176.373 177.300 0.052 0.000 1.204 237 P CA 0.043 63.165 63.100 0.036 0.000 0.768 237 P CB 0.414 32.133 31.700 0.032 0.000 0.842 238 E N 2.616 122.847 120.200 0.051 0.000 2.299 238 E HA 0.040 4.400 4.350 0.017 0.000 0.272 238 E C -0.686 175.965 176.600 0.086 0.000 1.043 238 E CA -0.207 56.230 56.400 0.061 0.000 0.895 238 E CB 0.269 29.997 29.700 0.047 0.000 1.011 238 E HN 0.371 nan 8.360 nan 0.000 0.432 239 E N 5.223 125.495 120.200 0.120 0.000 2.186 239 E HA 0.249 4.609 4.350 0.017 0.000 0.255 239 E C -0.567 176.121 176.600 0.147 0.000 0.881 239 E CA -0.503 56.005 56.400 0.180 0.000 0.752 239 E CB 1.193 31.056 29.700 0.271 0.000 1.176 239 E HN 0.457 nan 8.360 nan 0.000 0.421 240 L N 2.834 124.110 121.223 0.090 0.000 2.525 240 L HA 0.080 4.430 4.340 0.017 0.000 0.278 240 L C 0.642 177.360 176.870 -0.253 0.000 1.218 240 L CA 0.240 55.075 54.840 -0.007 0.000 0.878 240 L CB 0.226 42.316 42.059 0.052 0.000 1.127 240 L HN 0.584 nan 8.230 nan 0.000 0.492 241 M N 5.982 125.300 119.600 -0.471 0.000 2.557 241 M HA 0.348 4.838 4.480 0.017 0.000 0.328 241 M C -0.828 175.255 176.300 -0.361 0.000 1.423 241 M CA -0.314 54.318 55.300 -1.114 0.000 1.418 241 M CB -0.120 32.074 32.600 -0.678 0.000 1.381 241 M HN 0.474 nan 8.290 nan 0.000 0.467 242 V N 1.075 120.793 119.914 -0.326 0.000 3.114 242 V HA 0.555 4.685 4.120 0.017 0.000 0.308 242 V C -0.448 175.651 176.094 0.008 0.000 1.168 242 V CA -0.953 61.323 62.300 -0.040 0.000 1.015 242 V CB 1.952 33.884 31.823 0.182 0.000 1.050 242 V HN 0.756 nan 8.190 nan 0.000 0.433 243 D N 2.135 122.565 120.400 0.049 0.000 2.723 243 D HA -0.152 4.498 4.640 0.017 0.000 0.236 243 D C 0.275 176.417 176.300 -0.263 0.000 1.138 243 D CA 1.360 55.435 54.000 0.125 0.000 0.676 243 D CB -0.903 39.973 40.800 0.126 0.000 1.069 243 D HN 1.073 nan 8.370 nan 0.000 0.430 244 N N 0.401 118.856 118.700 -0.409 0.000 2.802 244 N HA 0.051 4.801 4.740 0.017 0.000 0.288 244 N C -0.086 175.094 175.510 -0.549 0.000 1.268 244 N CA -0.535 51.866 53.050 -1.080 0.000 1.035 244 N CB -0.472 37.593 38.487 -0.703 0.000 1.353 244 N HN 0.444 nan 8.380 nan 0.000 0.522 245 W N -0.470 120.680 121.300 -0.251 0.000 2.736 245 W HA 0.533 5.202 4.660 0.015 0.000 0.335 245 W C -0.508 176.150 176.519 0.231 0.000 1.059 245 W CA -1.103 56.294 57.345 0.088 0.000 1.226 245 W CB 0.728 30.230 29.460 0.069 0.000 1.416 245 W HN -0.131 nan 8.180 nan 0.000 0.505 246 R N 4.256 124.997 120.500 0.402 0.000 2.349 246 R HA 0.390 4.740 4.340 0.017 0.000 0.299 246 R C -2.088 174.354 176.300 0.236 0.000 1.027 246 R CA -1.389 54.820 56.100 0.182 0.000 0.958 246 R CB 1.331 31.750 30.300 0.198 0.000 1.047 246 R HN 0.186 nan 8.270 nan 0.000 0.468 247 P HA 0.091 nan 4.420 nan 0.000 0.275 247 P C -1.019 176.327 177.300 0.076 0.000 1.266 247 P CA -0.391 62.859 63.100 0.250 0.000 0.793 247 P CB 0.527 32.307 31.700 0.133 0.000 1.074 248 A N 1.461 124.312 122.820 0.050 0.000 2.540 248 A HA 0.130 4.460 4.320 0.017 0.000 0.239 248 A C 0.425 177.984 177.584 -0.043 0.000 1.061 248 A CA 0.232 52.248 52.037 -0.034 0.000 0.758 248 A CB -0.493 18.484 19.000 -0.039 0.000 0.991 248 A HN 0.415 nan 8.150 nan 0.000 0.502 249 Q N 1.026 120.791 119.800 -0.060 0.000 2.248 249 Q HA 0.470 4.820 4.340 0.017 0.000 0.263 249 Q C -2.545 173.427 176.000 -0.047 0.000 1.007 249 Q CA -2.107 53.669 55.803 -0.044 0.000 0.877 249 Q CB 0.419 29.145 28.738 -0.021 0.000 1.315 249 Q HN 0.477 nan 8.270 nan 0.000 0.454 250 P HA -0.026 nan 4.420 nan 0.000 0.265 250 P C 0.515 177.797 177.300 -0.030 0.000 1.193 250 P CA -0.099 62.980 63.100 -0.035 0.000 0.765 250 P CB 0.496 32.181 31.700 -0.025 0.000 0.823 251 L N 3.825 125.021 121.223 -0.045 0.000 2.156 251 L HA -0.080 4.270 4.340 0.017 0.000 0.208 251 L C 1.106 177.972 176.870 -0.005 0.000 1.095 251 L CA 1.554 56.365 54.840 -0.048 0.000 0.770 251 L CB -0.885 41.129 42.059 -0.075 0.000 0.914 251 L HN 0.426 nan 8.230 nan 0.000 0.439 252 K N -0.870 119.527 120.400 -0.005 0.000 1.939 252 K HA -0.389 3.941 4.320 0.017 0.000 0.165 252 K C 0.594 177.204 176.600 0.017 0.000 1.508 252 K CA 1.821 58.114 56.287 0.009 0.000 0.525 252 K CB -1.259 31.253 32.500 0.021 0.000 0.615 252 K HN 0.395 nan 8.250 nan 0.000 0.888 253 N N 2.058 120.776 118.700 0.030 0.000 3.259 253 N HA 0.055 4.805 4.740 0.017 0.000 0.308 253 N C -1.003 174.538 175.510 0.051 0.000 1.334 253 N CA 0.029 53.099 53.050 0.034 0.000 1.202 253 N CB 0.092 38.599 38.487 0.033 0.000 1.485 253 N HN 0.153 nan 8.380 nan 0.000 0.549 254 R N 0.469 121.000 120.500 0.051 0.000 2.795 254 R HA 0.336 4.686 4.340 0.017 0.000 0.275 254 R C -0.983 175.353 176.300 0.060 0.000 0.981 254 R CA -0.681 55.466 56.100 0.080 0.000 0.917 254 R CB 2.096 32.473 30.300 0.128 0.000 1.202 254 R HN 0.280 nan 8.270 nan 0.000 0.469 255 Q N 1.897 121.749 119.800 0.087 0.000 2.333 255 Q HA 0.456 4.806 4.340 0.017 0.000 0.267 255 Q C -0.612 175.457 176.000 0.115 0.000 1.012 255 Q CA -0.605 55.242 55.803 0.073 0.000 0.824 255 Q CB 2.557 31.333 28.738 0.063 0.000 1.290 255 Q HN 0.408 nan 8.270 nan 0.000 0.449 256 I N 2.851 123.470 120.570 0.081 0.000 2.365 256 I HA 0.270 4.450 4.170 0.017 0.000 0.291 256 I C 0.071 176.285 176.117 0.162 0.000 1.004 256 I CA -0.619 60.765 61.300 0.140 0.000 1.311 256 I CB 0.601 38.617 38.000 0.027 0.000 1.401 256 I HN 0.256 nan 8.210 nan 0.000 0.491 257 K N 4.893 125.424 120.400 0.219 0.000 2.156 257 K HA 0.751 5.081 4.320 0.017 0.000 0.254 257 K C -0.611 176.104 176.600 0.192 0.000 0.950 257 K CA -0.632 55.751 56.287 0.159 0.000 0.849 257 K CB 2.331 34.900 32.500 0.115 0.000 1.100 257 K HN 0.673 nan 8.250 nan 0.000 0.434 258 A N 0.668 123.519 122.820 0.052 0.000 2.324 258 A HA 0.340 4.670 4.320 0.017 0.000 0.330 258 A C 0.803 178.233 177.584 -0.257 0.000 1.165 258 A CA -0.462 51.455 52.037 -0.200 0.000 0.813 258 A CB 0.757 19.430 19.000 -0.547 0.000 1.197 258 A HN 0.728 nan 8.150 nan 0.000 0.484 259 S N 0.538 115.973 115.700 -0.442 0.000 2.593 259 S HA 0.314 4.795 4.470 0.017 0.000 0.217 259 S C 0.175 174.788 174.600 0.022 0.000 0.966 259 S CA 0.297 58.284 58.200 -0.355 0.000 0.914 259 S CB -0.747 61.866 63.200 -0.979 0.000 0.776 259 S HN 1.097 nan 8.310 nan 0.000 0.523 260 F N -0.737 119.113 119.950 -0.166 0.000 2.640 260 F HA 0.854 5.391 4.527 0.016 0.000 0.324 260 F C -0.386 175.072 175.800 -0.570 0.000 1.077 260 F CA -1.566 56.237 58.000 -0.328 0.000 0.965 260 F CB 1.058 39.873 39.000 -0.309 0.000 1.351 260 F HN -0.289 nan 8.300 nan 0.000 0.487 261 K N 0.000 120.081 120.400 -0.532 0.000 2.780 261 K HA 0.000 4.330 4.320 0.017 0.000 0.191 261 K CA 0.000 55.972 56.287 -0.524 0.000 0.838 261 K CB 0.000 32.124 32.500 -0.627 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543