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 2a1s_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEIIRSNFKS NLHKVYQAIE EADFFAIDGE FSGISDGPXX XXXXXGFDTP DATA SEQUENCE EERYQKLKKH SMDFLLFQFG LCTFKYDYTD SKYITKSFNF YVFPKPFNRS DATA SEQUENCE SPDVKFVCQS SSIDFLASQG FDFNKVFRNG IPYLNQEEER QLRXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXP VTIPEDQKKF IDQVVEKIED LLQSEENKNL DATA SEQUENCE DLEPCTGFQR KLIYQTLSWK YPKGIHVETL ETEKKERYIV ISKVDEEERK DATA SEQUENCE RREQQKHAKE QEELNDAVGF SRVIHAIANS GKLVIGHNML LDVMHTVHQF DATA SEQUENCE YCPLPADLSE FKEMTTCVFP RLLDTKLMAS TQPFKDIINN TSLAELEKRL DATA SEQUENCE KETPFNPPKV ESAEGFPSYX XXXXQLHEAG YDAYITGLCF ISMANYLGSF DATA SEQUENCE LSPPKIHVSA RSKLIEPFFN KLFLMRVMDI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.233 176.300 -0.112 0.000 1.140 1 M CA 0.000 55.177 55.300 -0.205 0.000 0.988 1 M CB 0.000 32.480 32.600 -0.200 0.000 1.302 2 E N 2.953 123.106 120.200 -0.078 0.000 1.893 2 E HA 0.348 4.700 4.350 0.003 0.000 0.269 2 E C -0.886 175.721 176.600 0.011 0.000 1.129 2 E CA -0.253 56.149 56.400 0.004 0.000 0.904 2 E CB 0.307 30.003 29.700 -0.006 0.000 1.077 2 E HN 0.370 nan 8.360 nan 0.000 0.407 3 I N 4.750 125.303 120.570 -0.029 0.000 2.325 3 I HA 0.193 4.365 4.170 0.003 0.000 0.291 3 I C 0.687 176.902 176.117 0.163 0.000 1.019 3 I CA -0.102 61.216 61.300 0.029 0.000 1.302 3 I CB 0.230 38.181 38.000 -0.082 0.000 1.401 3 I HN 0.322 nan 8.210 nan 0.000 0.485 4 I N 2.506 123.168 120.570 0.153 0.000 3.516 4 I HA 0.589 4.761 4.170 0.003 0.000 0.297 4 I C 1.323 177.526 176.117 0.144 0.000 1.139 4 I CA -1.125 60.249 61.300 0.124 0.000 1.020 4 I CB 1.034 39.027 38.000 -0.011 0.000 1.341 4 I HN 0.377 nan 8.210 nan 0.000 0.490 5 R N 1.007 121.566 120.500 0.097 0.000 2.080 5 R HA -0.109 4.233 4.340 0.003 0.000 0.236 5 R C 1.068 177.455 176.300 0.144 0.000 1.137 5 R CA 2.060 58.231 56.100 0.118 0.000 0.943 5 R CB -0.172 30.181 30.300 0.089 0.000 0.846 5 R HN 0.844 nan 8.270 nan 0.000 0.431 6 S N 0.052 115.808 115.700 0.093 0.000 3.729 6 S HA 0.153 4.625 4.470 0.003 0.000 0.235 6 S C -0.192 174.453 174.600 0.075 0.000 1.367 6 S CA 0.038 58.285 58.200 0.078 0.000 0.907 6 S CB -0.548 62.677 63.200 0.041 0.000 1.471 6 S HN 0.698 nan 8.310 nan 0.000 0.476 7 N N 0.204 118.971 118.700 0.113 0.000 2.915 7 N HA -0.181 4.561 4.740 0.003 0.000 0.159 7 N C -0.001 175.604 175.510 0.159 0.000 1.235 7 N CA -0.009 53.099 53.050 0.096 0.000 1.997 7 N CB -1.490 37.029 38.487 0.054 0.000 1.121 7 N HN 0.391 nan 8.380 nan 0.000 0.773 8 F N 2.124 122.109 119.950 0.058 0.000 2.104 8 F HA 0.311 4.840 4.527 0.003 0.000 0.288 8 F C 2.337 178.162 175.800 0.042 0.000 1.107 8 F CA 1.870 59.920 58.000 0.083 0.000 1.208 8 F CB -0.392 38.676 39.000 0.114 0.000 1.033 8 F HN 0.094 nan 8.300 nan 0.000 0.478 9 K N 0.146 120.443 120.400 -0.171 0.000 2.103 9 K HA -0.197 4.125 4.320 0.003 0.000 0.207 9 K C 2.398 178.894 176.600 -0.174 0.000 1.048 9 K CA 1.588 57.716 56.287 -0.265 0.000 0.930 9 K CB -0.580 31.892 32.500 -0.047 0.000 0.716 9 K HN 0.315 nan 8.250 nan 0.000 0.444 10 S N 0.041 115.700 115.700 -0.068 0.000 2.440 10 S HA -0.093 4.379 4.470 0.003 0.000 0.238 10 S C 1.407 175.988 174.600 -0.032 0.000 1.010 10 S CA 1.300 59.480 58.200 -0.033 0.000 0.972 10 S CB -0.247 62.954 63.200 0.002 0.000 0.774 10 S HN 0.400 nan 8.310 nan 0.000 0.501 11 N N 0.126 118.777 118.700 -0.081 0.000 2.197 11 N HA 0.157 4.899 4.740 0.003 0.000 0.201 11 N C 1.169 176.567 175.510 -0.187 0.000 1.148 11 N CA 0.062 53.079 53.050 -0.056 0.000 0.883 11 N CB 0.114 38.606 38.487 0.007 0.000 1.012 11 N HN 0.289 nan 8.380 nan 0.000 0.507 12 L N 2.119 123.108 121.223 -0.389 0.000 2.079 12 L HA -0.199 4.143 4.340 0.003 0.000 0.210 12 L C 2.519 178.997 176.870 -0.653 0.000 1.081 12 L CA 1.745 56.169 54.840 -0.694 0.000 0.752 12 L CB -0.742 40.815 42.059 -0.838 0.000 0.896 12 L HN 0.357 nan 8.230 nan 0.000 0.433 13 H N -0.069 118.815 119.070 -0.310 0.000 2.321 13 H HA -0.253 4.305 4.556 0.003 0.000 0.300 13 H C 2.155 177.476 175.328 -0.012 0.000 1.087 13 H CA 2.110 58.109 56.048 -0.081 0.000 1.319 13 H CB -0.212 29.548 29.762 -0.003 0.000 1.379 13 H HN 0.421 nan 8.280 nan 0.000 0.501 14 K N 0.617 120.578 120.400 -0.732 0.000 2.103 14 K HA -0.089 4.233 4.320 0.003 0.000 0.207 14 K C 2.331 178.836 176.600 -0.158 0.000 1.048 14 K CA 1.540 57.536 56.287 -0.485 0.000 0.930 14 K CB 0.066 32.554 32.500 -0.019 0.000 0.716 14 K HN 0.180 nan 8.250 nan 0.000 0.444 15 V N 0.532 120.299 119.914 -0.245 0.000 2.323 15 V HA -0.231 3.891 4.120 0.003 0.000 0.244 15 V C 1.999 178.017 176.094 -0.126 0.000 1.041 15 V CA 1.622 63.728 62.300 -0.323 0.000 1.025 15 V CB -0.637 30.928 31.823 -0.430 0.000 0.656 15 V HN 0.359 nan 8.190 nan 0.000 0.451 16 Y N 0.086 120.290 120.300 -0.160 0.000 2.097 16 Y HA -0.368 4.184 4.550 0.003 0.000 0.282 16 Y C 2.905 178.772 175.900 -0.056 0.000 1.152 16 Y CA 1.767 59.803 58.100 -0.106 0.000 1.136 16 Y CB -0.207 38.209 38.460 -0.073 0.000 0.975 16 Y HN 0.253 nan 8.280 nan 0.000 0.498 17 Q N 0.466 120.322 119.800 0.094 0.000 2.112 17 Q HA -0.263 4.079 4.340 0.003 0.000 0.206 17 Q C 2.381 178.433 176.000 0.087 0.000 0.987 17 Q CA 1.567 57.406 55.803 0.059 0.000 0.858 17 Q CB -0.249 28.462 28.738 -0.046 0.000 0.905 17 Q HN 0.503 nan 8.270 nan 0.000 0.420 18 A N 0.655 123.528 122.820 0.088 0.000 1.902 18 A HA -0.175 4.147 4.320 0.003 0.000 0.217 18 A C 1.963 179.679 177.584 0.220 0.000 1.181 18 A CA 1.454 53.581 52.037 0.149 0.000 0.623 18 A CB -0.643 18.501 19.000 0.240 0.000 0.818 18 A HN 0.478 nan 8.150 nan 0.000 0.443 19 I N -0.836 119.841 120.570 0.177 0.000 2.315 19 I HA -0.222 3.950 4.170 0.003 0.000 0.248 19 I C 2.536 178.868 176.117 0.358 0.000 1.117 19 I CA 1.709 63.162 61.300 0.255 0.000 1.404 19 I CB -0.278 37.712 38.000 -0.018 0.000 1.071 19 I HN 0.519 nan 8.210 nan 0.000 0.419 20 E N 1.169 121.494 120.200 0.208 0.000 2.072 20 E HA -0.205 4.147 4.350 0.003 0.000 0.190 20 E C 1.955 178.652 176.600 0.162 0.000 0.982 20 E CA 1.032 57.531 56.400 0.164 0.000 0.803 20 E CB 0.141 29.907 29.700 0.111 0.000 0.755 20 E HN 0.475 nan 8.360 nan 0.000 0.453 21 E N 0.344 120.638 120.200 0.156 0.000 2.285 21 E HA 0.030 4.382 4.350 0.003 0.000 0.194 21 E C 0.351 177.037 176.600 0.143 0.000 0.997 21 E CA 0.173 56.651 56.400 0.130 0.000 0.845 21 E CB 0.158 29.918 29.700 0.100 0.000 0.782 21 E HN 0.200 nan 8.360 nan 0.000 0.491 22 A N 1.623 124.558 122.820 0.192 0.000 2.511 22 A HA -0.059 4.263 4.320 0.003 0.000 0.242 22 A C 0.307 177.926 177.584 0.058 0.000 1.069 22 A CA -0.096 52.025 52.037 0.140 0.000 0.763 22 A CB 0.283 19.422 19.000 0.232 0.000 1.001 22 A HN -0.033 nan 8.150 nan 0.000 0.498 23 D N 0.130 120.584 120.400 0.089 0.000 2.183 23 D HA 0.150 4.792 4.640 0.003 0.000 0.203 23 D C 0.185 176.568 176.300 0.138 0.000 0.969 23 D CA 2.184 56.288 54.000 0.173 0.000 0.842 23 D CB -0.110 40.919 40.800 0.381 0.000 0.957 23 D HN 0.605 nan 8.370 nan 0.000 0.484 24 F N -2.044 117.836 119.950 -0.117 0.000 2.744 24 F HA 0.498 5.027 4.527 0.003 0.000 0.311 24 F C -1.691 173.902 175.800 -0.345 0.000 1.144 24 F CA -1.853 55.901 58.000 -0.410 0.000 0.938 24 F CB 0.347 39.194 39.000 -0.255 0.000 1.292 24 F HN -0.314 nan 8.300 nan 0.000 0.444 25 F N 1.035 121.163 119.950 0.296 0.000 2.594 25 F HA 0.977 5.506 4.527 0.003 0.000 0.335 25 F C -0.025 175.961 175.800 0.309 0.000 1.058 25 F CA -1.369 56.798 58.000 0.279 0.000 0.981 25 F CB 1.631 40.786 39.000 0.259 0.000 1.289 25 F HN 0.833 nan 8.300 nan 0.000 0.490 26 A N 1.402 124.525 122.820 0.505 0.000 2.393 26 A HA 0.886 5.208 4.320 0.003 0.000 0.306 26 A C -1.171 176.568 177.584 0.258 0.000 1.050 26 A CA -0.635 51.583 52.037 0.302 0.000 0.724 26 A CB 1.103 20.285 19.000 0.305 0.000 1.248 26 A HN 0.776 nan 8.150 nan 0.000 0.424 27 I N -1.124 119.515 120.570 0.114 0.000 3.042 27 I HA 0.974 5.146 4.170 0.003 0.000 0.310 27 I C -0.834 175.213 176.117 -0.116 0.000 1.117 27 I CA -0.693 60.603 61.300 -0.005 0.000 1.003 27 I CB 2.357 40.368 38.000 0.017 0.000 1.228 27 I HN 0.513 nan 8.210 nan 0.000 0.443 28 D N 0.532 120.763 120.400 -0.281 0.000 2.623 28 D HA 0.749 5.391 4.640 0.003 0.000 0.241 28 D C -1.017 175.082 176.300 -0.334 0.000 1.241 28 D CA -0.282 53.584 54.000 -0.223 0.000 0.788 28 D CB 2.334 43.059 40.800 -0.125 0.000 1.413 28 D HN 1.086 nan 8.370 nan 0.000 0.429 29 G N 0.540 109.201 108.800 -0.232 0.000 2.537 29 G HA2 0.647 4.609 3.960 0.003 0.000 0.308 29 G HA3 0.647 4.609 3.960 0.003 0.000 0.308 29 G C -1.219 173.390 174.900 -0.484 0.000 1.237 29 G CA -0.576 44.389 45.100 -0.226 0.000 0.968 29 G HN 0.306 nan 8.290 nan 0.000 0.481 30 E N 0.096 120.105 120.200 -0.319 0.000 2.256 30 E HA 0.401 4.753 4.350 0.003 0.000 0.268 30 E C -1.265 175.249 176.600 -0.143 0.000 0.877 30 E CA -0.303 55.908 56.400 -0.315 0.000 0.757 30 E CB 2.455 32.200 29.700 0.074 0.000 1.183 30 E HN 0.401 nan 8.360 nan 0.000 0.418 31 F N 0.031 119.906 119.950 -0.125 0.000 2.523 31 F HA 0.232 4.761 4.527 0.003 0.000 0.329 31 F C 1.867 177.306 175.800 -0.601 0.000 1.061 31 F CA -0.952 56.787 58.000 -0.435 0.000 0.967 31 F CB 1.596 40.389 39.000 -0.346 0.000 1.218 31 F HN 0.338 nan 8.300 nan 0.000 0.480 32 S N 0.287 115.631 115.700 -0.594 0.000 2.419 32 S HA 0.182 4.654 4.470 0.003 0.000 0.235 32 S C 0.440 175.063 174.600 0.039 0.000 1.019 32 S CA 1.325 59.377 58.200 -0.247 0.000 0.982 32 S CB -0.401 62.888 63.200 0.149 0.000 0.789 32 S HN 0.977 nan 8.310 nan 0.000 0.490 33 G N -1.171 107.493 108.800 -0.227 0.000 2.321 33 G HA2 0.383 4.345 3.960 0.003 0.000 0.296 33 G HA3 0.383 4.345 3.960 0.003 0.000 0.296 33 G C -0.117 174.163 174.900 -1.034 0.000 1.287 33 G CA -0.301 44.363 45.100 -0.728 0.000 0.846 33 G HN 0.179 nan 8.290 nan 0.000 0.508 34 I N -0.451 119.456 120.570 -1.105 0.000 3.623 34 I HA 0.312 4.483 4.170 0.003 0.000 0.253 34 I C 0.513 176.456 176.117 -0.289 0.000 1.144 34 I CA 0.145 61.146 61.300 -0.499 0.000 1.461 34 I CB 0.872 38.761 38.000 -0.186 0.000 1.575 34 I HN 0.354 nan 8.210 nan 0.000 0.445 35 S N 0.934 116.569 115.700 -0.108 0.000 2.546 35 S HA 0.214 4.686 4.470 0.003 0.000 0.274 35 S C -0.644 174.189 174.600 0.390 0.000 1.121 35 S CA -0.662 57.703 58.200 0.274 0.000 0.887 35 S CB 1.986 65.250 63.200 0.106 0.000 1.094 35 S HN 0.361 nan 8.310 nan 0.000 0.474 36 D N -0.006 120.622 120.400 0.380 0.000 2.328 36 D HA 0.331 4.973 4.640 0.003 0.000 0.226 36 D C 1.065 177.407 176.300 0.069 0.000 1.066 36 D CA 0.472 54.609 54.000 0.229 0.000 0.861 36 D CB 0.114 40.960 40.800 0.076 0.000 0.912 36 D HN 0.666 nan 8.370 nan 0.000 0.521 37 G N 0.256 109.059 108.800 0.005 0.000 4.302 37 G HA2 0.090 4.052 3.960 0.003 0.000 0.137 37 G HA3 0.090 4.052 3.960 0.003 0.000 0.137 37 G C -1.668 173.188 174.900 -0.073 0.000 1.147 37 G CA -0.258 44.807 45.100 -0.058 0.000 1.041 37 G HN 0.352 nan 8.290 nan 0.000 0.344 47 F N 2.699 122.657 119.950 0.014 0.000 2.797 47 F HA 0.314 4.843 4.527 0.003 0.000 0.302 47 F C 0.618 176.419 175.800 0.003 0.000 1.130 47 F CA -0.511 57.494 58.000 0.008 0.000 1.387 47 F CB 0.311 39.316 39.000 0.007 0.000 1.107 47 F HN -0.097 nan 8.300 nan 0.000 0.577 48 D N 0.880 121.360 120.400 0.133 0.000 2.478 48 D HA -0.026 4.616 4.640 0.003 0.000 0.234 48 D C 0.819 177.149 176.300 0.049 0.000 1.154 48 D CA 0.532 54.580 54.000 0.080 0.000 0.874 48 D CB 0.634 41.462 40.800 0.048 0.000 1.198 48 D HN 0.097 nan 8.370 nan 0.000 0.455 49 T N -0.828 113.751 114.554 0.040 0.000 2.874 49 T HA 0.299 4.651 4.350 0.003 0.000 0.281 49 T C -1.739 172.960 174.700 -0.001 0.000 0.994 49 T CA -1.438 60.671 62.100 0.015 0.000 1.015 49 T CB 1.478 70.357 68.868 0.019 0.000 1.028 49 T HN 0.060 nan 8.240 nan 0.000 0.523 50 P HA -0.156 nan 4.420 nan 0.000 0.215 50 P C 1.397 178.708 177.300 0.019 0.000 1.157 50 P CA 1.370 64.453 63.100 -0.028 0.000 0.874 50 P CB 0.111 31.779 31.700 -0.054 0.000 0.790 51 E N 0.652 120.859 120.200 0.012 0.000 2.110 51 E HA -0.204 4.148 4.350 0.003 0.000 0.193 51 E C 1.975 178.624 176.600 0.082 0.000 0.988 51 E CA 1.430 57.851 56.400 0.035 0.000 0.804 51 E CB -0.655 29.047 29.700 0.003 0.000 0.745 51 E HN 0.271 nan 8.360 nan 0.000 0.458 52 E N -0.505 119.726 120.200 0.051 0.000 2.072 52 E HA -0.178 4.174 4.350 0.003 0.000 0.191 52 E C 2.162 178.788 176.600 0.042 0.000 0.985 52 E CA 0.979 57.407 56.400 0.046 0.000 0.801 52 E CB -0.073 29.651 29.700 0.039 0.000 0.750 52 E HN 0.026 nan 8.360 nan 0.000 0.452 53 R N 0.473 120.997 120.500 0.040 0.000 2.066 53 R HA -0.174 4.168 4.340 0.003 0.000 0.232 53 R C 2.102 178.403 176.300 0.002 0.000 1.131 53 R CA 1.396 57.508 56.100 0.020 0.000 0.955 53 R CB -0.918 29.388 30.300 0.010 0.000 0.851 53 R HN 0.257 nan 8.270 nan 0.000 0.432 54 Y N 0.825 121.064 120.300 -0.100 0.000 2.151 54 Y HA -0.320 4.232 4.550 0.003 0.000 0.284 54 Y C 2.171 177.974 175.900 -0.162 0.000 1.166 54 Y CA 2.437 60.437 58.100 -0.166 0.000 1.163 54 Y CB -0.382 37.971 38.460 -0.178 0.000 0.974 54 Y HN 0.216 nan 8.280 nan 0.000 0.511 55 Q N 0.555 120.320 119.800 -0.058 0.000 2.124 55 Q HA -0.155 4.187 4.340 0.003 0.000 0.202 55 Q C 2.141 178.012 176.000 -0.214 0.000 0.977 55 Q CA 2.023 57.740 55.803 -0.143 0.000 0.850 55 Q CB -0.089 28.647 28.738 -0.004 0.000 0.901 55 Q HN 0.481 nan 8.270 nan 0.000 0.429 56 K N -0.590 119.733 120.400 -0.127 0.000 2.025 56 K HA -0.127 4.194 4.320 0.003 0.000 0.207 56 K C 1.864 178.389 176.600 -0.125 0.000 1.049 56 K CA 0.940 57.185 56.287 -0.070 0.000 0.933 56 K CB -0.201 32.324 32.500 0.043 0.000 0.714 56 K HN 0.134 nan 8.250 nan 0.000 0.438 57 L N 2.201 123.318 121.223 -0.177 0.000 2.013 57 L HA -0.220 4.122 4.340 0.003 0.000 0.212 57 L C 2.310 178.965 176.870 -0.358 0.000 1.073 57 L CA 1.747 56.447 54.840 -0.233 0.000 0.753 57 L CB -0.816 41.076 42.059 -0.279 0.000 0.890 57 L HN 0.163 nan 8.230 nan 0.000 0.432 58 K N -0.347 119.739 120.400 -0.523 0.000 2.103 58 K HA -0.243 4.079 4.320 0.003 0.000 0.207 58 K C 2.237 178.593 176.600 -0.406 0.000 1.048 58 K CA 1.642 57.603 56.287 -0.542 0.000 0.930 58 K CB 0.020 32.134 32.500 -0.644 0.000 0.716 58 K HN 0.239 nan 8.250 nan 0.000 0.444 59 K N -0.716 119.436 120.400 -0.414 0.000 2.116 59 K HA -0.109 4.212 4.320 0.003 0.000 0.203 59 K C 0.918 177.220 176.600 -0.495 0.000 1.052 59 K CA 1.342 57.326 56.287 -0.505 0.000 0.952 59 K CB 0.109 32.176 32.500 -0.722 0.000 0.729 59 K HN 0.315 nan 8.250 nan 0.000 0.446 60 H N -1.817 117.186 119.070 -0.112 0.000 2.893 60 H HA 0.254 4.812 4.556 0.003 0.000 0.270 60 H C 0.628 175.989 175.328 0.056 0.000 1.095 60 H CA -0.218 55.805 56.048 -0.041 0.000 1.186 60 H CB 1.235 30.992 29.762 -0.009 0.000 1.562 60 H HN 0.017 nan 8.280 nan 0.000 0.536 61 S N -0.317 115.422 115.700 0.066 0.000 2.631 61 S HA 0.060 4.532 4.470 0.003 0.000 0.246 61 S C 1.422 176.041 174.600 0.032 0.000 1.068 61 S CA -0.096 58.206 58.200 0.169 0.000 0.995 61 S CB 0.467 63.658 63.200 -0.014 0.000 0.944 61 S HN 0.165 nan 8.310 nan 0.000 0.529 62 M N 1.610 121.073 119.600 -0.228 0.000 2.506 62 M HA 0.155 4.637 4.480 0.003 0.000 0.260 62 M C 0.504 176.709 176.300 -0.158 0.000 1.104 62 M CA 0.823 55.896 55.300 -0.378 0.000 1.112 62 M CB -1.280 30.884 32.600 -0.726 0.000 1.401 62 M HN 0.071 nan 8.290 nan 0.000 0.473 63 D N -0.168 120.142 120.400 -0.150 0.000 2.348 63 D HA 0.017 4.659 4.640 0.003 0.000 0.216 63 D C 0.293 176.531 176.300 -0.102 0.000 0.970 63 D CA 0.475 54.392 54.000 -0.140 0.000 0.889 63 D CB -0.049 40.602 40.800 -0.250 0.000 0.912 63 D HN 0.171 nan 8.370 nan 0.000 0.524 64 F N -0.120 119.901 119.950 0.118 0.000 2.375 64 F HA 0.343 4.872 4.527 0.003 0.000 0.313 64 F C 0.437 176.273 175.800 0.059 0.000 1.176 64 F CA -0.994 57.081 58.000 0.125 0.000 1.142 64 F CB 0.464 39.498 39.000 0.057 0.000 1.275 64 F HN -0.262 nan 8.300 nan 0.000 0.544 65 L N 1.729 123.011 121.223 0.099 0.000 2.362 65 L HA 0.449 4.791 4.340 0.003 0.000 0.275 65 L C -1.170 175.515 176.870 -0.309 0.000 0.998 65 L CA -0.815 53.943 54.840 -0.137 0.000 0.820 65 L CB 1.624 43.526 42.059 -0.263 0.000 1.270 65 L HN 0.393 nan 8.230 nan 0.000 0.415 66 L N 5.893 126.994 121.223 -0.204 0.000 2.342 66 L HA 0.305 4.647 4.340 0.003 0.000 0.285 66 L C -0.146 176.861 176.870 0.228 0.000 1.095 66 L CA 0.308 55.192 54.840 0.073 0.000 0.843 66 L CB 0.014 42.174 42.059 0.168 0.000 1.201 66 L HN 0.560 nan 8.230 nan 0.000 0.445 67 F N 2.191 122.249 119.950 0.180 0.000 2.688 67 F HA 0.435 4.964 4.527 0.003 0.000 0.310 67 F C 0.016 175.914 175.800 0.163 0.000 1.098 67 F CA -0.848 57.263 58.000 0.186 0.000 1.228 67 F CB -1.087 38.031 39.000 0.196 0.000 1.042 67 F HN 0.564 nan 8.300 nan 0.000 0.557 68 Q N 0.847 120.913 119.800 0.443 0.000 2.263 68 Q HA 0.376 4.718 4.340 0.003 0.000 0.262 68 Q C -2.375 173.706 176.000 0.136 0.000 0.984 68 Q CA -0.557 55.307 55.803 0.102 0.000 0.813 68 Q CB 2.125 30.884 28.738 0.034 0.000 1.299 68 Q HN 0.211 nan 8.270 nan 0.000 0.428 69 F N 2.481 122.419 119.950 -0.021 0.000 2.411 69 F HA 0.708 5.237 4.527 0.003 0.000 0.352 69 F C 0.118 176.049 175.800 0.217 0.000 1.123 69 F CA -0.349 57.721 58.000 0.116 0.000 1.044 69 F CB 1.454 40.488 39.000 0.056 0.000 1.135 69 F HN 0.589 nan 8.300 nan 0.000 0.461 70 G N 6.623 115.347 108.800 -0.126 0.000 2.335 70 G HA2 0.532 4.494 3.960 0.003 0.000 0.316 70 G HA3 0.532 4.494 3.960 0.003 0.000 0.316 70 G C -2.151 172.839 174.900 0.150 0.000 1.129 70 G CA -0.528 44.619 45.100 0.078 0.000 0.899 70 G HN 0.651 nan 8.290 nan 0.000 0.448 71 L N 3.362 124.861 121.223 0.459 0.000 2.404 71 L HA 0.657 4.998 4.340 0.003 0.000 0.272 71 L C -0.884 176.304 176.870 0.530 0.000 0.980 71 L CA -0.942 54.219 54.840 0.534 0.000 0.836 71 L CB 1.608 44.097 42.059 0.715 0.000 1.238 71 L HN 0.477 nan 8.230 nan 0.000 0.408 72 C N 4.065 123.632 119.300 0.445 0.000 2.293 72 C HA 0.679 5.141 4.460 0.003 0.000 0.323 72 C C 0.520 175.759 174.990 0.415 0.000 1.240 72 C CA -0.148 59.098 59.018 0.381 0.000 1.497 72 C CB 0.202 28.174 27.740 0.387 0.000 2.171 72 C HN 0.974 nan 8.230 nan 0.000 0.465 73 T N 5.333 120.068 114.554 0.302 0.000 2.919 73 T HA 0.422 4.774 4.350 0.003 0.000 0.302 73 T C -0.862 173.777 174.700 -0.103 0.000 1.031 73 T CA 0.679 62.939 62.100 0.267 0.000 1.127 73 T CB 0.129 69.156 68.868 0.264 0.000 0.952 73 T HN 0.538 nan 8.240 nan 0.000 0.540 74 F N 2.436 122.268 119.950 -0.197 0.000 2.579 74 F HA 0.434 4.963 4.527 0.003 0.000 0.325 74 F C 0.069 175.820 175.800 -0.081 0.000 1.162 74 F CA -0.986 56.837 58.000 -0.295 0.000 0.946 74 F CB 1.717 40.085 39.000 -1.055 0.000 1.211 74 F HN 0.303 nan 8.300 nan 0.000 0.447 75 K N 3.897 124.453 120.400 0.261 0.000 2.413 75 K HA 0.399 4.721 4.320 0.003 0.000 0.257 75 K C -1.622 175.136 176.600 0.263 0.000 0.946 75 K CA -0.651 55.781 56.287 0.243 0.000 0.823 75 K CB 1.135 33.704 32.500 0.115 0.000 1.109 75 K HN 0.532 nan 8.250 nan 0.000 0.427 76 Y N 2.709 123.035 120.300 0.043 0.000 2.304 76 Y HA 0.241 4.792 4.550 0.003 0.000 0.327 76 Y C -0.535 175.286 175.900 -0.133 0.000 1.209 76 Y CA -0.172 57.753 58.100 -0.293 0.000 1.299 76 Y CB 1.117 39.363 38.460 -0.357 0.000 1.249 76 Y HN 0.658 nan 8.280 nan 0.000 0.519 77 D N 4.992 124.885 120.400 -0.845 0.000 2.454 77 D HA 0.027 4.669 4.640 0.003 0.000 0.247 77 D C 0.120 175.832 176.300 -0.981 0.000 1.129 77 D CA -0.445 53.164 54.000 -0.652 0.000 0.877 77 D CB 0.218 40.778 40.800 -0.399 0.000 1.082 77 D HN 0.681 nan 8.370 nan 0.000 0.537 78 Y N 2.002 121.849 120.300 -0.755 0.000 2.571 78 Y HA -0.079 4.473 4.550 0.003 0.000 0.294 78 Y C 1.910 177.630 175.900 -0.299 0.000 1.141 78 Y CA 1.324 59.092 58.100 -0.553 0.000 1.308 78 Y CB -0.486 37.869 38.460 -0.175 0.000 1.002 78 Y HN 0.236 nan 8.280 nan 0.000 0.551 79 T N -2.736 111.330 114.554 -0.813 0.000 2.732 79 T HA -0.159 4.193 4.350 0.003 0.000 0.261 79 T C 1.513 176.033 174.700 -0.301 0.000 1.040 79 T CA 1.445 63.218 62.100 -0.545 0.000 1.145 79 T CB -0.642 67.920 68.868 -0.511 0.000 0.866 79 T HN 0.315 nan 8.240 nan 0.000 0.427 80 D N 1.954 122.170 120.400 -0.307 0.000 2.355 80 D HA 0.027 4.669 4.640 0.003 0.000 0.218 80 D C 0.710 176.918 176.300 -0.153 0.000 1.004 80 D CA 0.881 54.765 54.000 -0.194 0.000 0.880 80 D CB -0.430 40.261 40.800 -0.180 0.000 0.911 80 D HN 0.663 nan 8.370 nan 0.000 0.528 81 S N 0.344 115.913 115.700 -0.218 0.000 3.229 81 S HA -0.296 4.176 4.470 0.003 0.000 0.319 81 S C 0.097 174.693 174.600 -0.007 0.000 0.897 81 S CA 0.683 58.809 58.200 -0.124 0.000 1.333 81 S CB -1.770 61.477 63.200 0.078 0.000 0.914 81 S HN 0.590 nan 8.310 nan 0.000 0.498 82 K N 0.160 120.461 120.400 -0.166 0.000 2.536 82 K HA 0.582 4.904 4.320 0.003 0.000 0.269 82 K C -1.438 175.163 176.600 0.002 0.000 0.965 82 K CA -1.243 55.067 56.287 0.038 0.000 0.860 82 K CB 0.954 33.477 32.500 0.039 0.000 1.423 82 K HN 0.162 nan 8.250 nan 0.000 0.438 83 Y N 1.121 121.576 120.300 0.260 0.000 2.308 83 Y HA 0.373 4.925 4.550 0.003 0.000 0.329 83 Y C -0.049 175.916 175.900 0.108 0.000 1.111 83 Y CA -0.607 57.653 58.100 0.268 0.000 1.179 83 Y CB 1.269 39.974 38.460 0.408 0.000 1.201 83 Y HN 0.393 nan 8.280 nan 0.000 0.483 84 I N 2.769 123.452 120.570 0.188 0.000 2.377 84 I HA 0.346 4.518 4.170 0.003 0.000 0.293 84 I C 0.109 176.183 176.117 -0.073 0.000 0.987 84 I CA -0.245 61.076 61.300 0.036 0.000 1.185 84 I CB 1.696 39.684 38.000 -0.020 0.000 1.341 84 I HN 0.630 nan 8.210 nan 0.000 0.455 85 T N 2.303 116.751 114.554 -0.176 0.000 2.942 85 T HA 0.712 5.064 4.350 0.003 0.000 0.289 85 T C -0.527 173.953 174.700 -0.365 0.000 1.044 85 T CA -1.006 60.876 62.100 -0.363 0.000 1.023 85 T CB 1.719 70.294 68.868 -0.488 0.000 1.123 85 T HN 0.474 nan 8.240 nan 0.000 0.512 86 K N 1.857 122.025 120.400 -0.386 0.000 2.716 86 K HA 0.407 4.728 4.320 0.003 0.000 0.249 86 K C -0.825 175.561 176.600 -0.357 0.000 1.004 86 K CA -0.587 55.367 56.287 -0.556 0.000 0.968 86 K CB 1.772 33.803 32.500 -0.782 0.000 1.214 86 K HN 0.859 nan 8.250 nan 0.000 0.476 87 S N 2.142 117.659 115.700 -0.305 0.000 2.508 87 S HA 0.668 5.140 4.470 0.003 0.000 0.284 87 S C -0.376 173.976 174.600 -0.413 0.000 1.192 87 S CA -0.623 57.491 58.200 -0.144 0.000 1.070 87 S CB 0.409 63.663 63.200 0.091 0.000 1.004 87 S HN 0.282 nan 8.310 nan 0.000 0.493 88 F N 1.044 121.068 119.950 0.124 0.000 2.546 88 F HA 0.506 5.035 4.527 0.003 0.000 0.320 88 F C 0.401 176.130 175.800 -0.118 0.000 1.076 88 F CA -0.993 56.967 58.000 -0.066 0.000 0.928 88 F CB 1.882 40.772 39.000 -0.182 0.000 1.189 88 F HN 0.603 nan 8.300 nan 0.000 0.465 89 N N 1.412 120.032 118.700 -0.135 0.000 2.442 89 N HA 0.486 5.228 4.740 0.003 0.000 0.274 89 N C -1.746 173.492 175.510 -0.454 0.000 1.002 89 N CA -0.523 52.395 53.050 -0.220 0.000 0.910 89 N CB 1.178 39.515 38.487 -0.250 0.000 1.244 89 N HN 0.297 nan 8.380 nan 0.000 0.492 90 F N 2.415 122.264 119.950 -0.167 0.000 2.415 90 F HA 0.360 4.889 4.527 0.003 0.000 0.348 90 F C -0.301 175.234 175.800 -0.442 0.000 1.119 90 F CA -0.664 57.183 58.000 -0.256 0.000 1.069 90 F CB 0.555 39.263 39.000 -0.486 0.000 1.124 90 F HN 0.344 nan 8.300 nan 0.000 0.472 91 Y N 2.650 122.930 120.300 -0.033 0.000 2.326 91 Y HA 0.529 5.080 4.550 0.003 0.000 0.337 91 Y C 0.113 176.005 175.900 -0.012 0.000 1.023 91 Y CA -1.137 56.933 58.100 -0.051 0.000 1.143 91 Y CB 1.188 39.561 38.460 -0.144 0.000 1.183 91 Y HN 0.419 nan 8.280 nan 0.000 0.485 92 V N 1.566 121.594 119.914 0.190 0.000 2.680 92 V HA 0.757 4.879 4.120 0.003 0.000 0.309 92 V C -1.423 174.973 176.094 0.503 0.000 1.052 92 V CA -1.183 61.280 62.300 0.272 0.000 0.908 92 V CB 2.198 34.141 31.823 0.200 0.000 1.001 92 V HN 0.588 nan 8.190 nan 0.000 0.431 93 F N 5.071 125.219 119.950 0.329 0.000 2.604 93 F HA 0.741 5.270 4.527 0.003 0.000 0.316 93 F C -2.709 173.180 175.800 0.148 0.000 1.136 93 F CA -1.993 56.169 58.000 0.270 0.000 0.989 93 F CB 3.103 42.235 39.000 0.221 0.000 1.258 93 F HN 0.486 nan 8.300 nan 0.000 0.451 94 P HA 0.021 nan 4.420 nan 0.000 0.249 94 P C -0.929 176.147 177.300 -0.374 0.000 1.737 94 P CA 0.008 62.725 63.100 -0.639 0.000 1.128 94 P CB 0.156 31.513 31.700 -0.571 0.000 1.942 95 K N 4.700 125.079 120.400 -0.035 0.000 2.312 95 K HA 0.232 4.554 4.320 0.003 0.000 0.287 95 K C -1.990 174.666 176.600 0.094 0.000 1.062 95 K CA -2.058 54.341 56.287 0.188 0.000 0.934 95 K CB 0.398 33.077 32.500 0.298 0.000 1.027 95 K HN 0.194 nan 8.250 nan 0.000 0.478 96 P HA -0.064 nan 4.420 nan 0.000 0.267 96 P C 0.010 177.407 177.300 0.163 0.000 1.209 96 P CA -0.131 63.026 63.100 0.095 0.000 0.763 96 P CB 0.350 32.095 31.700 0.075 0.000 0.816 97 F N 4.642 124.597 119.950 0.009 0.000 2.037 97 F HA -0.050 4.479 4.527 0.003 0.000 0.291 97 F C 1.024 176.840 175.800 0.028 0.000 1.137 97 F CA 1.305 59.319 58.000 0.023 0.000 1.178 97 F CB -0.486 38.524 39.000 0.016 0.000 0.995 97 F HN 0.176 nan 8.300 nan 0.000 0.472 98 N N -0.154 118.382 118.700 -0.272 0.000 2.531 98 N HA 0.164 4.906 4.740 0.003 0.000 0.301 98 N C 0.730 176.141 175.510 -0.164 0.000 1.310 98 N CA -0.222 52.582 53.050 -0.411 0.000 0.949 98 N CB 0.416 38.713 38.487 -0.317 0.000 1.111 98 N HN -0.030 nan 8.380 nan 0.000 0.565 99 R N -0.367 120.057 120.500 -0.128 0.000 2.362 99 R HA 0.178 4.520 4.340 0.003 0.000 0.227 99 R C 1.120 177.398 176.300 -0.036 0.000 0.905 99 R CA 0.258 56.321 56.100 -0.062 0.000 1.067 99 R CB -0.227 30.039 30.300 -0.056 0.000 1.078 99 R HN 0.567 nan 8.270 nan 0.000 0.516 100 S N -2.455 113.224 115.700 -0.035 0.000 2.540 100 S HA 0.255 4.727 4.470 0.003 0.000 0.222 100 S C 0.411 175.017 174.600 0.010 0.000 1.008 100 S CA -0.482 57.713 58.200 -0.009 0.000 0.939 100 S CB 0.329 63.525 63.200 -0.006 0.000 0.865 100 S HN -0.034 nan 8.310 nan 0.000 0.499 101 S N 4.452 120.163 115.700 0.018 0.000 2.573 101 S HA 0.347 4.819 4.470 0.003 0.000 0.277 101 S C -2.192 172.424 174.600 0.026 0.000 1.346 101 S CA -0.608 57.616 58.200 0.041 0.000 1.034 101 S CB -0.001 63.242 63.200 0.072 0.000 0.879 101 S HN 0.484 nan 8.310 nan 0.000 0.528 102 P HA 0.153 nan 4.420 nan 0.000 0.271 102 P C -0.929 176.383 177.300 0.020 0.000 1.218 102 P CA -0.263 62.847 63.100 0.017 0.000 0.780 102 P CB 0.390 32.097 31.700 0.012 0.000 0.901 103 D N 2.221 122.636 120.400 0.026 0.000 2.441 103 D HA 0.150 4.792 4.640 0.003 0.000 0.221 103 D C -0.436 175.892 176.300 0.047 0.000 1.156 103 D CA -0.400 53.623 54.000 0.038 0.000 0.896 103 D CB 0.116 40.940 40.800 0.039 0.000 1.028 103 D HN -0.074 nan 8.370 nan 0.000 0.509 104 V N 4.506 124.449 119.914 0.049 0.000 2.508 104 V HA 0.111 4.233 4.120 0.003 0.000 0.281 104 V C 0.502 176.692 176.094 0.160 0.000 1.041 104 V CA -0.099 62.246 62.300 0.076 0.000 1.016 104 V CB 0.836 32.674 31.823 0.025 0.000 0.984 104 V HN 0.330 nan 8.190 nan 0.000 0.478 105 K N 5.808 126.293 120.400 0.142 0.000 2.185 105 K HA 0.681 5.003 4.320 0.003 0.000 0.269 105 K C -0.557 176.165 176.600 0.203 0.000 0.987 105 K CA -0.153 56.201 56.287 0.112 0.000 0.865 105 K CB 1.222 33.735 32.500 0.022 0.000 1.090 105 K HN 0.546 nan 8.250 nan 0.000 0.450 106 F N -0.726 119.245 119.950 0.035 0.000 2.664 106 F HA 0.822 5.351 4.527 0.003 0.000 0.329 106 F C -0.745 175.055 175.800 0.000 0.000 1.090 106 F CA -1.519 56.494 58.000 0.023 0.000 0.978 106 F CB 0.847 39.905 39.000 0.096 0.000 1.378 106 F HN 0.066 nan 8.300 nan 0.000 0.495 107 V N 0.293 120.216 119.914 0.015 0.000 2.769 107 V HA 0.584 4.706 4.120 0.003 0.000 0.312 107 V C -0.683 175.566 176.094 0.258 0.000 1.058 107 V CA -0.797 61.431 62.300 -0.120 0.000 0.952 107 V CB 1.549 33.063 31.823 -0.515 0.000 1.019 107 V HN 1.050 nan 8.190 nan 0.000 0.445 108 C N 2.126 121.597 119.300 0.285 0.000 2.563 108 C HA 0.524 4.986 4.460 0.003 0.000 0.314 108 C C -0.195 175.028 174.990 0.387 0.000 1.199 108 C CA -0.707 58.570 59.018 0.430 0.000 1.564 108 C CB 1.491 29.418 27.740 0.311 0.000 2.173 108 C HN 0.912 nan 8.230 nan 0.000 0.485 109 Q N 1.329 121.321 119.800 0.320 0.000 2.372 109 Q HA 0.217 4.559 4.340 0.003 0.000 0.259 109 Q C 0.792 176.874 176.000 0.137 0.000 0.993 109 Q CA -0.095 55.820 55.803 0.187 0.000 0.854 109 Q CB 1.383 30.133 28.738 0.020 0.000 1.231 109 Q HN 0.904 nan 8.270 nan 0.000 0.462 110 S N 0.979 116.749 115.700 0.116 0.000 2.392 110 S HA -0.224 4.248 4.470 0.003 0.000 0.232 110 S C 1.743 176.402 174.600 0.099 0.000 1.041 110 S CA 1.978 60.235 58.200 0.095 0.000 1.026 110 S CB -0.035 63.207 63.200 0.069 0.000 0.845 110 S HN 0.821 nan 8.310 nan 0.000 0.465 111 S N 0.623 116.374 115.700 0.085 0.000 2.428 111 S HA 0.052 4.524 4.470 0.003 0.000 0.230 111 S C 1.906 176.581 174.600 0.125 0.000 1.014 111 S CA 0.946 59.200 58.200 0.089 0.000 0.957 111 S CB -0.338 62.892 63.200 0.050 0.000 0.784 111 S HN 0.323 nan 8.310 nan 0.000 0.499 112 S N 1.786 117.550 115.700 0.108 0.000 2.355 112 S HA 0.104 4.576 4.470 0.003 0.000 0.222 112 S C 1.705 176.441 174.600 0.228 0.000 1.031 112 S CA 1.123 59.407 58.200 0.140 0.000 0.993 112 S CB -0.451 62.788 63.200 0.065 0.000 0.859 112 S HN 0.403 nan 8.310 nan 0.000 0.453 113 I N 1.853 122.560 120.570 0.228 0.000 2.286 113 I HA -0.163 4.009 4.170 0.003 0.000 0.248 113 I C 2.038 178.314 176.117 0.264 0.000 1.115 113 I CA 1.273 62.744 61.300 0.286 0.000 1.392 113 I CB -0.453 37.651 38.000 0.174 0.000 1.065 113 I HN 0.216 nan 8.210 nan 0.000 0.418 114 D N -0.480 120.037 120.400 0.195 0.000 2.117 114 D HA -0.255 4.386 4.640 0.003 0.000 0.197 114 D C 2.097 178.521 176.300 0.206 0.000 0.987 114 D CA 1.105 55.208 54.000 0.172 0.000 0.829 114 D CB -0.106 40.778 40.800 0.140 0.000 0.961 114 D HN 0.261 nan 8.370 nan 0.000 0.460 115 F N 0.734 120.742 119.950 0.097 0.000 2.113 115 F HA -0.043 4.486 4.527 0.003 0.000 0.297 115 F C 1.846 177.709 175.800 0.105 0.000 1.103 115 F CA 1.187 59.236 58.000 0.082 0.000 1.248 115 F CB -0.395 38.634 39.000 0.048 0.000 0.999 115 F HN -0.031 nan 8.300 nan 0.000 0.475 116 L N 0.119 121.354 121.223 0.021 0.000 2.079 116 L HA -0.228 4.114 4.340 0.003 0.000 0.210 116 L C 2.799 179.679 176.870 0.017 0.000 1.081 116 L CA 1.223 56.005 54.840 -0.096 0.000 0.752 116 L CB -1.293 40.661 42.059 -0.174 0.000 0.896 116 L HN 0.275 nan 8.230 nan 0.000 0.433 117 A N 0.066 123.017 122.820 0.218 0.000 1.933 117 A HA -0.224 4.098 4.320 0.003 0.000 0.218 117 A C 2.511 180.151 177.584 0.093 0.000 1.175 117 A CA 1.975 54.187 52.037 0.292 0.000 0.628 117 A CB -0.664 18.515 19.000 0.299 0.000 0.814 117 A HN 0.526 nan 8.150 nan 0.000 0.444 118 S N -1.246 114.446 115.700 -0.012 0.000 2.481 118 S HA -0.089 4.383 4.470 0.003 0.000 0.231 118 S C 1.459 175.975 174.600 -0.139 0.000 0.996 118 S CA 1.092 59.254 58.200 -0.063 0.000 0.942 118 S CB -0.153 63.013 63.200 -0.056 0.000 0.768 118 S HN 0.541 nan 8.310 nan 0.000 0.520 119 Q N 0.304 119.973 119.800 -0.218 0.000 2.282 119 Q HA 0.316 4.658 4.340 0.003 0.000 0.206 119 Q C 1.366 177.314 176.000 -0.087 0.000 0.878 119 Q CA 0.656 56.343 55.803 -0.194 0.000 0.944 119 Q CB 0.482 29.045 28.738 -0.292 0.000 1.100 119 Q HN 0.778 nan 8.270 nan 0.000 0.509 120 G N 1.354 110.136 108.800 -0.029 0.000 2.159 120 G HA2 -0.283 3.679 3.960 0.003 0.000 0.227 120 G HA3 -0.283 3.679 3.960 0.003 0.000 0.227 120 G C -0.089 174.796 174.900 -0.025 0.000 0.986 120 G CA -0.160 44.930 45.100 -0.017 0.000 0.651 120 G HN 0.386 nan 8.290 nan 0.000 0.523 121 F N 2.180 122.005 119.950 -0.208 0.000 2.623 121 F HA 0.370 4.899 4.527 0.003 0.000 0.383 121 F C 0.530 176.036 175.800 -0.490 0.000 1.077 121 F CA 0.315 58.091 58.000 -0.373 0.000 1.268 121 F CB 0.666 39.339 39.000 -0.546 0.000 1.053 121 F HN 0.085 nan 8.300 nan 0.000 0.571 122 D N 6.643 126.565 120.400 -0.796 0.000 2.411 122 D HA 0.075 4.717 4.640 0.003 0.000 0.225 122 D C 0.547 176.451 176.300 -0.661 0.000 1.156 122 D CA -0.141 53.535 54.000 -0.539 0.000 0.874 122 D CB 0.038 40.534 40.800 -0.506 0.000 1.034 122 D HN 0.461 nan 8.370 nan 0.000 0.502 123 F N 1.834 121.739 119.950 -0.076 0.000 2.293 123 F HA -0.068 4.460 4.527 0.003 0.000 0.300 123 F C 2.149 177.872 175.800 -0.128 0.000 1.086 123 F CA 0.256 58.248 58.000 -0.014 0.000 1.375 123 F CB -0.178 38.973 39.000 0.252 0.000 1.045 123 F HN 0.330 nan 8.300 nan 0.000 0.516 124 N N 0.774 119.497 118.700 0.039 0.000 2.223 124 N HA -0.147 4.594 4.740 0.003 0.000 0.185 124 N C 1.601 176.988 175.510 -0.204 0.000 1.016 124 N CA 0.994 54.025 53.050 -0.033 0.000 0.863 124 N CB -0.308 38.156 38.487 -0.037 0.000 0.983 124 N HN 0.356 nan 8.380 nan 0.000 0.429 125 K N 0.331 120.474 120.400 -0.427 0.000 2.283 125 K HA -0.004 4.318 4.320 0.003 0.000 0.202 125 K C 1.727 178.046 176.600 -0.467 0.000 1.048 125 K CA 0.482 56.380 56.287 -0.648 0.000 0.948 125 K CB 0.301 31.974 32.500 -1.378 0.000 0.742 125 K HN 0.005 nan 8.250 nan 0.000 0.458 126 V N -0.254 119.426 119.914 -0.392 0.000 2.403 126 V HA -0.067 4.055 4.120 0.003 0.000 0.239 126 V C 1.643 177.541 176.094 -0.327 0.000 1.041 126 V CA 1.190 63.323 62.300 -0.278 0.000 1.051 126 V CB -0.275 31.250 31.823 -0.497 0.000 0.704 126 V HN 0.171 nan 8.190 nan 0.000 0.472 127 F N -0.277 119.556 119.950 -0.195 0.000 2.512 127 F HA 0.071 4.600 4.527 0.003 0.000 0.296 127 F C 2.536 178.118 175.800 -0.364 0.000 1.110 127 F CA 0.816 58.548 58.000 -0.448 0.000 1.446 127 F CB 0.136 39.052 39.000 -0.141 0.000 1.092 127 F HN -0.031 nan 8.300 nan 0.000 0.554 128 R N -0.370 120.101 120.500 -0.049 0.000 2.250 128 R HA 0.107 4.449 4.340 0.003 0.000 0.194 128 R C 0.045 176.318 176.300 -0.044 0.000 0.927 128 R CA 0.438 56.516 56.100 -0.036 0.000 1.052 128 R CB 0.344 30.635 30.300 -0.015 0.000 1.055 128 R HN -0.008 nan 8.270 nan 0.000 0.537 129 N N -0.055 118.603 118.700 -0.070 0.000 2.639 129 N HA 0.177 4.919 4.740 0.003 0.000 0.265 129 N C -1.414 174.091 175.510 -0.009 0.000 1.689 129 N CA -0.118 52.913 53.050 -0.033 0.000 0.813 129 N CB 1.305 39.759 38.487 -0.055 0.000 1.353 129 N HN 0.183 nan 8.380 nan 0.000 0.510 130 G N 0.450 109.282 108.800 0.054 0.000 2.400 130 G HA2 0.508 4.470 3.960 0.003 0.000 0.301 130 G HA3 0.508 4.470 3.960 0.003 0.000 0.301 130 G C 0.033 175.031 174.900 0.164 0.000 1.154 130 G CA -0.557 44.632 45.100 0.147 0.000 0.852 130 G HN 0.336 nan 8.290 nan 0.000 0.511 131 I N 3.556 124.190 120.570 0.106 0.000 2.556 131 I HA 0.156 4.328 4.170 0.003 0.000 0.284 131 I C -1.454 174.730 176.117 0.112 0.000 1.114 131 I CA -1.274 60.018 61.300 -0.012 0.000 1.418 131 I CB 1.392 39.209 38.000 -0.304 0.000 1.394 131 I HN 0.317 nan 8.210 nan 0.000 0.552 132 P HA 0.351 nan 4.420 nan 0.000 0.293 132 P C -1.557 175.847 177.300 0.173 0.000 1.304 132 P CA -0.152 63.006 63.100 0.098 0.000 0.767 132 P CB 0.974 32.703 31.700 0.048 0.000 1.247 133 Y N -3.529 116.811 120.300 0.066 0.000 2.741 133 Y HA 0.733 5.285 4.550 0.003 0.000 0.339 133 Y C -1.994 173.951 175.900 0.075 0.000 1.226 133 Y CA -1.293 56.854 58.100 0.078 0.000 1.072 133 Y CB 0.557 39.147 38.460 0.216 0.000 1.331 133 Y HN 0.139 nan 8.280 nan 0.000 0.453 134 L N 2.266 123.653 121.223 0.272 0.000 2.434 134 L HA 0.488 4.830 4.340 0.003 0.000 0.260 134 L C -1.063 175.936 176.870 0.216 0.000 0.983 134 L CA -1.092 53.849 54.840 0.167 0.000 0.820 134 L CB 2.502 44.594 42.059 0.054 0.000 1.361 134 L HN 0.914 nan 8.230 nan 0.000 0.410 135 N N 0.279 119.066 118.700 0.146 0.000 2.379 135 N HA 0.153 4.895 4.740 0.003 0.000 0.260 135 N C 0.466 175.980 175.510 0.006 0.000 1.254 135 N CA -0.596 52.499 53.050 0.075 0.000 0.958 135 N CB 0.510 39.003 38.487 0.010 0.000 1.208 135 N HN 0.553 nan 8.380 nan 0.000 0.532 136 Q N -0.683 119.065 119.800 -0.085 0.000 2.082 136 Q HA -0.239 4.103 4.340 0.003 0.000 0.211 136 Q C 1.376 177.319 176.000 -0.094 0.000 1.002 136 Q CA 1.928 57.645 55.803 -0.144 0.000 0.868 136 Q CB -0.201 28.326 28.738 -0.351 0.000 0.931 136 Q HN 0.688 nan 8.270 nan 0.000 0.414 137 E N -0.157 119.992 120.200 -0.086 0.000 2.112 137 E HA -0.127 4.225 4.350 0.003 0.000 0.190 137 E C 1.694 178.280 176.600 -0.023 0.000 0.979 137 E CA 0.761 57.130 56.400 -0.052 0.000 0.814 137 E CB 0.024 29.697 29.700 -0.046 0.000 0.762 137 E HN 0.471 nan 8.360 nan 0.000 0.460 138 E N 0.349 120.542 120.200 -0.011 0.000 2.338 138 E HA -0.154 4.197 4.350 0.003 0.000 0.197 138 E C 1.793 178.402 176.600 0.015 0.000 1.007 138 E CA 0.472 56.877 56.400 0.009 0.000 0.849 138 E CB 0.154 29.863 29.700 0.016 0.000 0.774 138 E HN 0.258 nan 8.360 nan 0.000 0.506 139 E N 0.323 120.525 120.200 0.003 0.000 2.060 139 E HA -0.085 4.267 4.350 0.003 0.000 0.189 139 E C 1.991 178.589 176.600 -0.003 0.000 0.974 139 E CA 0.330 56.730 56.400 0.000 0.000 0.808 139 E CB 0.256 29.953 29.700 -0.003 0.000 0.768 139 E HN 0.089 nan 8.360 nan 0.000 0.453 140 R N 0.505 120.996 120.500 -0.015 0.000 2.070 140 R HA -0.175 4.167 4.340 0.003 0.000 0.233 140 R C 2.562 178.863 176.300 0.001 0.000 1.137 140 R CA 1.683 57.775 56.100 -0.014 0.000 0.945 140 R CB -0.411 29.875 30.300 -0.025 0.000 0.845 140 R HN 0.219 nan 8.270 nan 0.000 0.430 141 Q N 0.697 120.499 119.800 0.005 0.000 2.142 141 Q HA -0.229 4.113 4.340 0.003 0.000 0.213 141 Q C 1.622 177.643 176.000 0.034 0.000 1.004 141 Q CA 1.773 57.586 55.803 0.017 0.000 0.883 141 Q CB -0.175 28.574 28.738 0.018 0.000 0.939 141 Q HN 0.199 nan 8.270 nan 0.000 0.413 142 L N 0.544 121.795 121.223 0.047 0.000 2.675 142 L HA 0.118 4.460 4.340 0.003 0.000 0.239 142 L C -0.056 176.856 176.870 0.071 0.000 1.151 142 L CA 0.812 55.702 54.840 0.083 0.000 0.905 142 L CB -0.151 41.973 42.059 0.109 0.000 1.057 142 L HN 0.084 nan 8.230 nan 0.000 0.435 171 V N 0.924 120.722 119.914 -0.194 0.000 2.559 171 V HA 0.755 4.877 4.120 0.003 0.000 0.289 171 V C -1.382 174.631 176.094 -0.134 0.000 1.036 171 V CA 0.599 62.770 62.300 -0.215 0.000 0.887 171 V CB 1.737 33.163 31.823 -0.662 0.000 1.022 171 V HN 0.483 nan 8.190 nan 0.000 0.442 172 T N 4.565 119.104 114.554 -0.025 0.000 3.071 172 T HA 0.692 5.044 4.350 0.003 0.000 0.311 172 T C -0.914 173.817 174.700 0.051 0.000 1.042 172 T CA -0.388 61.716 62.100 0.006 0.000 1.028 172 T CB 1.417 70.289 68.868 0.006 0.000 1.068 172 T HN 0.533 nan 8.240 nan 0.000 0.451 173 I N 4.678 125.286 120.570 0.063 0.000 2.382 173 I HA 0.404 4.576 4.170 0.003 0.000 0.286 173 I C -1.994 174.171 176.117 0.080 0.000 1.002 173 I CA -2.434 58.910 61.300 0.073 0.000 1.135 173 I CB 2.285 40.339 38.000 0.091 0.000 1.288 173 I HN 0.511 nan 8.210 nan 0.000 0.448 174 P HA 0.052 nan 4.420 nan 0.000 0.272 174 P C 0.385 177.742 177.300 0.095 0.000 1.223 174 P CA -0.155 63.012 63.100 0.111 0.000 0.784 174 P CB 0.929 32.733 31.700 0.174 0.000 0.923 175 E N 0.556 120.803 120.200 0.078 0.000 2.267 175 E HA -0.205 4.147 4.350 0.003 0.000 0.197 175 E C 1.023 177.667 176.600 0.073 0.000 0.998 175 E CA 1.238 57.678 56.400 0.066 0.000 0.830 175 E CB 0.074 29.805 29.700 0.051 0.000 0.751 175 E HN 0.508 nan 8.360 nan 0.000 0.491 176 D N -0.921 119.530 120.400 0.085 0.000 2.350 176 D HA -0.091 4.551 4.640 0.003 0.000 0.213 176 D C 0.976 177.333 176.300 0.096 0.000 1.031 176 D CA 0.238 54.288 54.000 0.083 0.000 0.861 176 D CB 0.249 41.095 40.800 0.078 0.000 0.926 176 D HN 0.160 nan 8.370 nan 0.000 0.520 177 Q N 0.313 120.178 119.800 0.108 0.000 2.171 177 Q HA 0.194 4.536 4.340 0.003 0.000 0.218 177 Q C 1.396 177.494 176.000 0.164 0.000 0.822 177 Q CA -0.158 55.720 55.803 0.125 0.000 0.987 177 Q CB 0.956 29.728 28.738 0.056 0.000 1.144 177 Q HN 0.281 nan 8.270 nan 0.000 0.494 178 K N 1.230 121.703 120.400 0.121 0.000 2.002 178 K HA -0.176 4.146 4.320 0.003 0.000 0.209 178 K C 1.985 178.646 176.600 0.102 0.000 1.048 178 K CA 1.452 57.801 56.287 0.103 0.000 0.930 178 K CB 0.160 32.707 32.500 0.078 0.000 0.714 178 K HN -0.091 nan 8.250 nan 0.000 0.438 179 K N 0.676 121.138 120.400 0.104 0.000 2.097 179 K HA -0.145 4.177 4.320 0.003 0.000 0.206 179 K C 1.812 178.464 176.600 0.087 0.000 1.049 179 K CA 1.079 57.414 56.287 0.081 0.000 0.933 179 K CB -0.321 32.224 32.500 0.075 0.000 0.717 179 K HN 0.081 nan 8.250 nan 0.000 0.442 180 F N 0.681 120.640 119.950 0.015 0.000 2.126 180 F HA -0.205 4.323 4.527 0.002 0.000 0.299 180 F C 1.535 177.336 175.800 0.001 0.000 1.096 180 F CA 1.460 59.466 58.000 0.009 0.000 1.255 180 F CB 0.026 39.032 39.000 0.009 0.000 0.997 180 F HN -0.012 nan 8.300 nan 0.000 0.479 181 I N 0.109 120.686 120.570 0.011 0.000 2.406 181 I HA -0.175 3.997 4.170 0.003 0.000 0.249 181 I C 1.865 177.925 176.117 -0.094 0.000 1.122 181 I CA 0.953 62.212 61.300 -0.070 0.000 1.431 181 I CB -1.350 36.697 38.000 0.079 0.000 1.087 181 I HN 0.133 nan 8.210 nan 0.000 0.424 182 D N 1.211 121.586 120.400 -0.042 0.000 2.103 182 D HA -0.226 4.416 4.640 0.003 0.000 0.190 182 D C 2.176 178.427 176.300 -0.082 0.000 0.997 182 D CA 1.364 55.341 54.000 -0.038 0.000 0.833 182 D CB -0.339 40.456 40.800 -0.008 0.000 0.961 182 D HN 0.374 nan 8.370 nan 0.000 0.447 183 Q N 0.145 119.874 119.800 -0.117 0.000 2.062 183 Q HA -0.162 4.180 4.340 0.003 0.000 0.209 183 Q C 2.413 178.306 176.000 -0.178 0.000 0.996 183 Q CA 1.314 57.031 55.803 -0.144 0.000 0.859 183 Q CB -0.239 28.390 28.738 -0.182 0.000 0.920 183 Q HN 0.143 nan 8.270 nan 0.000 0.415 184 V N -0.059 119.695 119.914 -0.268 0.000 2.343 184 V HA -0.244 3.878 4.120 0.003 0.000 0.247 184 V C 2.183 178.190 176.094 -0.144 0.000 1.051 184 V CA 1.516 63.670 62.300 -0.243 0.000 1.036 184 V CB -0.401 31.233 31.823 -0.315 0.000 0.654 184 V HN 0.219 nan 8.190 nan 0.000 0.451 185 V N -0.326 119.532 119.914 -0.094 0.000 2.295 185 V HA -0.275 3.847 4.120 0.003 0.000 0.246 185 V C 2.380 178.458 176.094 -0.026 0.000 1.049 185 V CA 2.142 64.435 62.300 -0.011 0.000 1.024 185 V CB -0.664 31.161 31.823 0.003 0.000 0.648 185 V HN 0.591 nan 8.190 nan 0.000 0.447 186 E N -0.133 120.039 120.200 -0.048 0.000 2.130 186 E HA -0.265 4.087 4.350 0.003 0.000 0.196 186 E C 2.253 178.813 176.600 -0.065 0.000 0.998 186 E CA 1.418 57.790 56.400 -0.046 0.000 0.806 186 E CB -0.147 29.525 29.700 -0.046 0.000 0.738 186 E HN 0.561 nan 8.360 nan 0.000 0.459 187 K N 0.065 120.411 120.400 -0.091 0.000 2.103 187 K HA -0.033 4.289 4.320 0.003 0.000 0.204 187 K C 1.987 178.513 176.600 -0.123 0.000 1.052 187 K CA 0.788 57.015 56.287 -0.099 0.000 0.945 187 K CB 0.043 32.477 32.500 -0.110 0.000 0.722 187 K HN 0.131 nan 8.250 nan 0.000 0.443 188 I N 1.322 121.796 120.570 -0.161 0.000 2.676 188 I HA -0.189 3.983 4.170 0.003 0.000 0.259 188 I C 1.907 177.879 176.117 -0.241 0.000 1.194 188 I CA 0.919 62.058 61.300 -0.269 0.000 1.473 188 I CB -0.015 37.715 38.000 -0.450 0.000 1.096 188 I HN 0.120 nan 8.210 nan 0.000 0.443 189 E N 0.542 120.669 120.200 -0.122 0.000 2.170 189 E HA -0.131 4.221 4.350 0.003 0.000 0.191 189 E C 1.064 177.626 176.600 -0.065 0.000 0.981 189 E CA 0.835 57.197 56.400 -0.064 0.000 0.830 189 E CB -0.217 29.478 29.700 -0.008 0.000 0.775 189 E HN 0.458 nan 8.360 nan 0.000 0.470 190 D N 0.274 120.633 120.400 -0.069 0.000 2.363 190 D HA -0.027 4.615 4.640 0.003 0.000 0.226 190 D C 1.470 177.727 176.300 -0.071 0.000 1.020 190 D CA 0.201 54.164 54.000 -0.060 0.000 0.892 190 D CB 0.194 40.962 40.800 -0.055 0.000 0.900 190 D HN 0.066 nan 8.370 nan 0.000 0.531 191 L N -0.687 120.478 121.223 -0.097 0.000 2.445 191 L HA 0.223 4.565 4.340 0.003 0.000 0.207 191 L C 1.676 178.489 176.870 -0.095 0.000 1.053 191 L CA 0.594 55.373 54.840 -0.101 0.000 0.841 191 L CB 0.046 42.024 42.059 -0.135 0.000 1.074 191 L HN -0.057 nan 8.230 nan 0.000 0.479 192 L N -0.731 120.425 121.223 -0.112 0.000 2.201 192 L HA -0.172 4.170 4.340 0.003 0.000 0.212 192 L C 2.320 179.160 176.870 -0.050 0.000 1.105 192 L CA 1.192 55.981 54.840 -0.085 0.000 0.775 192 L CB -0.215 41.795 42.059 -0.083 0.000 0.913 192 L HN 0.434 nan 8.230 nan 0.000 0.440 193 Q N -0.566 119.207 119.800 -0.044 0.000 2.084 193 Q HA -0.011 4.331 4.340 0.003 0.000 0.194 193 Q C 1.169 177.151 176.000 -0.030 0.000 0.969 193 Q CA 0.669 56.454 55.803 -0.030 0.000 0.829 193 Q CB 0.077 28.799 28.738 -0.026 0.000 0.904 193 Q HN 0.498 nan 8.270 nan 0.000 0.464 194 S N 1.149 116.828 115.700 -0.035 0.000 2.559 194 S HA -0.021 4.451 4.470 0.003 0.000 0.282 194 S C 0.248 174.831 174.600 -0.028 0.000 1.336 194 S CA -0.377 57.804 58.200 -0.030 0.000 1.037 194 S CB 0.712 63.892 63.200 -0.034 0.000 0.853 194 S HN 0.050 nan 8.310 nan 0.000 0.523 195 E N 0.793 120.980 120.200 -0.023 0.000 2.622 195 E HA 0.405 4.757 4.350 0.003 0.000 0.255 195 E C 0.179 176.766 176.600 -0.021 0.000 1.313 195 E CA 0.038 56.426 56.400 -0.020 0.000 1.011 195 E CB 0.262 29.953 29.700 -0.016 0.000 1.173 195 E HN 0.911 nan 8.360 nan 0.000 0.601 196 E N 0.237 120.427 120.200 -0.018 0.000 7.681 196 E HA -0.177 4.175 4.350 0.003 0.000 0.461 196 E C -1.254 175.334 176.600 -0.019 0.000 0.454 196 E CA 0.166 56.556 56.400 -0.017 0.000 0.808 196 E CB -0.759 28.931 29.700 -0.017 0.000 0.972 196 E HN 0.440 nan 8.360 nan 0.000 0.263 197 N N 3.652 122.343 118.700 -0.016 0.000 2.950 197 N HA 0.019 4.761 4.740 0.003 0.000 0.313 197 N C 0.027 175.527 175.510 -0.017 0.000 1.213 197 N CA 0.309 53.349 53.050 -0.017 0.000 1.184 197 N CB -0.015 38.465 38.487 -0.012 0.000 1.454 197 N HN 0.355 nan 8.380 nan 0.000 0.532 198 K N 0.916 121.302 120.400 -0.024 0.000 2.168 198 K HA 0.135 4.457 4.320 0.003 0.000 0.258 198 K C -0.395 176.189 176.600 -0.026 0.000 1.010 198 K CA -0.294 55.978 56.287 -0.026 0.000 0.929 198 K CB 0.639 33.119 32.500 -0.033 0.000 0.998 198 K HN 0.143 nan 8.250 nan 0.000 0.479 199 N N 3.371 122.059 118.700 -0.020 0.000 2.443 199 N HA 0.173 4.915 4.740 0.003 0.000 0.269 199 N C -1.277 174.218 175.510 -0.024 0.000 0.985 199 N CA -0.587 52.452 53.050 -0.018 0.000 0.921 199 N CB 1.329 39.818 38.487 0.003 0.000 1.195 199 N HN 0.375 nan 8.380 nan 0.000 0.492 200 L N 3.223 124.419 121.223 -0.044 0.000 2.315 200 L HA 0.298 4.640 4.340 0.003 0.000 0.283 200 L C -0.756 176.100 176.870 -0.023 0.000 1.089 200 L CA -0.289 54.523 54.840 -0.048 0.000 0.833 200 L CB -0.211 41.798 42.059 -0.083 0.000 1.170 200 L HN 0.456 nan 8.230 nan 0.000 0.442 201 D N 4.899 125.305 120.400 0.009 0.000 2.425 201 D HA 0.418 5.059 4.640 0.003 0.000 0.240 201 D C -0.461 175.877 176.300 0.064 0.000 1.080 201 D CA -0.403 53.643 54.000 0.076 0.000 0.836 201 D CB 0.887 41.782 40.800 0.159 0.000 1.125 201 D HN 0.406 nan 8.370 nan 0.000 0.525 202 L N 1.208 122.477 121.223 0.076 0.000 2.439 202 L HA 0.190 4.532 4.340 0.003 0.000 0.269 202 L C 1.058 177.991 176.870 0.104 0.000 1.179 202 L CA -0.301 54.574 54.840 0.058 0.000 0.828 202 L CB 0.457 42.546 42.059 0.050 0.000 1.106 202 L HN 0.408 nan 8.230 nan 0.000 0.467 203 E N 3.106 123.348 120.200 0.070 0.000 2.354 203 E HA 0.155 4.507 4.350 0.003 0.000 0.269 203 E C -2.054 174.625 176.600 0.132 0.000 1.036 203 E CA -1.761 54.683 56.400 0.073 0.000 0.876 203 E CB 0.514 30.241 29.700 0.045 0.000 1.009 203 E HN 0.340 nan 8.360 nan 0.000 0.416 204 P HA -0.145 nan 4.420 nan 0.000 0.263 204 P C -0.328 177.056 177.300 0.140 0.000 1.168 204 P CA 0.254 63.444 63.100 0.150 0.000 0.759 204 P CB 0.049 31.819 31.700 0.118 0.000 0.782 205 C N 0.553 119.938 119.300 0.141 0.000 3.161 205 C HA 0.817 5.279 4.460 0.003 0.000 0.330 205 C C 0.612 175.637 174.990 0.059 0.000 1.396 205 C CA -0.506 58.575 59.018 0.105 0.000 1.536 205 C CB 1.239 29.099 27.740 0.201 0.000 1.978 205 C HN 0.676 nan 8.230 nan 0.000 0.454 206 T N -1.158 113.401 114.554 0.008 0.000 2.882 206 T HA 0.469 4.821 4.350 0.003 0.000 0.287 206 T C 1.340 176.079 174.700 0.066 0.000 1.014 206 T CA 0.435 62.556 62.100 0.035 0.000 1.049 206 T CB 0.847 69.739 68.868 0.039 0.000 1.001 206 T HN 1.639 nan 8.240 nan 0.000 0.525 207 G N 0.180 109.026 108.800 0.075 0.000 2.503 207 G HA2 -0.222 3.740 3.960 0.003 0.000 0.221 207 G HA3 -0.222 3.740 3.960 0.003 0.000 0.221 207 G C 1.103 176.086 174.900 0.139 0.000 1.131 207 G CA 0.737 45.886 45.100 0.082 0.000 0.756 207 G HN 0.805 nan 8.290 nan 0.000 0.572 208 F N 0.801 120.739 119.950 -0.019 0.000 2.102 208 F HA -0.084 4.444 4.527 0.003 0.000 0.298 208 F C 3.051 178.852 175.800 0.002 0.000 1.105 208 F CA 1.709 59.699 58.000 -0.016 0.000 1.239 208 F CB 0.078 39.055 39.000 -0.039 0.000 0.991 208 F HN 0.174 nan 8.300 nan 0.000 0.474 209 Q N -0.142 119.601 119.800 -0.095 0.000 2.167 209 Q HA -0.196 4.146 4.340 0.003 0.000 0.202 209 Q C 2.229 178.253 176.000 0.041 0.000 0.970 209 Q CA 1.202 56.890 55.803 -0.192 0.000 0.855 209 Q CB -0.234 28.281 28.738 -0.371 0.000 0.911 209 Q HN 0.405 nan 8.270 nan 0.000 0.438 210 R N 1.177 121.729 120.500 0.088 0.000 2.092 210 R HA -0.136 4.206 4.340 0.003 0.000 0.231 210 R C 2.193 178.610 176.300 0.195 0.000 1.119 210 R CA 1.309 57.515 56.100 0.177 0.000 0.970 210 R CB 0.063 30.442 30.300 0.131 0.000 0.864 210 R HN 0.024 nan 8.270 nan 0.000 0.440 211 K N 0.579 121.025 120.400 0.076 0.000 2.031 211 K HA -0.093 4.229 4.320 0.003 0.000 0.205 211 K C 2.023 178.665 176.600 0.071 0.000 1.049 211 K CA 1.093 57.418 56.287 0.063 0.000 0.939 211 K CB -0.065 32.470 32.500 0.059 0.000 0.717 211 K HN 0.216 nan 8.250 nan 0.000 0.438 212 L N 0.931 122.124 121.223 -0.051 0.000 2.191 212 L HA -0.149 4.192 4.340 0.003 0.000 0.212 212 L C 2.356 179.272 176.870 0.078 0.000 1.103 212 L CA 0.811 55.620 54.840 -0.051 0.000 0.769 212 L CB -0.212 41.713 42.059 -0.225 0.000 0.908 212 L HN 0.230 nan 8.230 nan 0.000 0.438 213 I N -1.937 118.711 120.570 0.130 0.000 2.235 213 I HA -0.262 3.910 4.170 0.003 0.000 0.241 213 I C 2.356 178.525 176.117 0.086 0.000 1.085 213 I CA 1.061 62.426 61.300 0.109 0.000 1.378 213 I CB -0.206 37.864 38.000 0.116 0.000 1.076 213 I HN 0.044 nan 8.210 nan 0.000 0.415 214 Y N 1.382 121.699 120.300 0.028 0.000 2.114 214 Y HA -0.336 4.216 4.550 0.003 0.000 0.282 214 Y C 2.761 178.693 175.900 0.054 0.000 1.165 214 Y CA 1.776 59.894 58.100 0.030 0.000 1.148 214 Y CB -0.567 37.909 38.460 0.025 0.000 0.972 214 Y HN 0.214 nan 8.280 nan 0.000 0.504 215 Q N -1.244 118.697 119.800 0.235 0.000 2.124 215 Q HA -0.165 4.177 4.340 0.003 0.000 0.202 215 Q C 2.137 178.288 176.000 0.251 0.000 0.977 215 Q CA 1.924 57.857 55.803 0.216 0.000 0.850 215 Q CB -0.391 28.457 28.738 0.182 0.000 0.901 215 Q HN 0.417 nan 8.270 nan 0.000 0.429 216 T N 1.388 116.046 114.554 0.173 0.000 2.867 216 T HA -0.029 4.323 4.350 0.003 0.000 0.268 216 T C 1.769 176.330 174.700 -0.232 0.000 1.057 216 T CA 0.720 62.859 62.100 0.066 0.000 1.136 216 T CB -0.025 68.876 68.868 0.056 0.000 0.874 216 T HN 0.187 nan 8.240 nan 0.000 0.466 217 L N 0.522 121.694 121.223 -0.085 0.000 2.313 217 L HA 0.057 4.399 4.340 0.003 0.000 0.214 217 L C 2.606 179.447 176.870 -0.049 0.000 1.119 217 L CA 0.550 55.354 54.840 -0.060 0.000 0.809 217 L CB -0.399 41.639 42.059 -0.035 0.000 0.933 217 L HN 0.194 nan 8.230 nan 0.000 0.449 218 S N -0.208 115.506 115.700 0.024 0.000 2.428 218 S HA -0.082 4.390 4.470 0.003 0.000 0.230 218 S C 1.372 176.047 174.600 0.124 0.000 1.014 218 S CA 0.799 59.054 58.200 0.092 0.000 0.957 218 S CB -0.104 63.189 63.200 0.154 0.000 0.784 218 S HN 0.690 nan 8.310 nan 0.000 0.499 219 W N 0.871 122.160 121.300 -0.018 0.000 3.132 219 W HA 0.527 5.188 4.660 0.003 0.000 0.364 219 W C 0.785 177.233 176.519 -0.119 0.000 1.129 219 W CA -0.244 57.072 57.345 -0.048 0.000 1.815 219 W CB -0.117 29.321 29.460 -0.037 0.000 1.099 219 W HN 0.111 nan 8.180 nan 0.000 0.605 220 K N 0.126 120.075 120.400 -0.751 0.000 2.474 220 K HA 0.127 4.449 4.320 0.003 0.000 0.204 220 K C -0.663 175.282 176.600 -1.092 0.000 1.220 220 K CA 0.669 56.291 56.287 -1.108 0.000 0.966 220 K CB 0.183 31.831 32.500 -1.420 0.000 1.049 220 K HN 0.015 nan 8.250 nan 0.000 0.554 221 Y N 0.262 120.432 120.300 -0.216 0.000 2.569 221 Y HA 0.249 4.800 4.550 0.002 0.000 0.310 221 Y C -2.112 173.742 175.900 -0.077 0.000 1.021 221 Y CA -1.547 56.473 58.100 -0.132 0.000 1.152 221 Y CB 1.359 39.734 38.460 -0.142 0.000 1.140 221 Y HN 0.012 nan 8.280 nan 0.000 0.621 222 P HA -0.107 nan 4.420 nan 0.000 0.217 222 P C -0.020 177.315 177.300 0.057 0.000 1.150 222 P CA 1.268 64.396 63.100 0.048 0.000 0.832 222 P CB 0.715 32.439 31.700 0.040 0.000 0.787 223 K N -2.107 118.327 120.400 0.057 0.000 2.385 223 K HA 0.546 4.868 4.320 0.003 0.000 0.248 223 K C 0.569 177.199 176.600 0.049 0.000 0.955 223 K CA 0.016 56.332 56.287 0.048 0.000 0.816 223 K CB 1.736 34.258 32.500 0.036 0.000 1.250 223 K HN 0.049 nan 8.250 nan 0.000 0.434 224 G N 1.155 109.975 108.800 0.034 0.000 2.195 224 G HA2 -0.221 3.741 3.960 0.003 0.000 0.246 224 G HA3 -0.221 3.741 3.960 0.003 0.000 0.246 224 G C -0.119 174.786 174.900 0.007 0.000 0.984 224 G CA -0.182 44.929 45.100 0.019 0.000 0.633 224 G HN 0.434 nan 8.290 nan 0.000 0.525 225 I N 0.499 121.080 120.570 0.019 0.000 2.533 225 I HA 0.478 4.650 4.170 0.003 0.000 0.290 225 I C -0.562 175.583 176.117 0.047 0.000 1.056 225 I CA -1.116 60.178 61.300 -0.009 0.000 1.057 225 I CB 2.155 40.103 38.000 -0.086 0.000 1.240 225 I HN 0.204 nan 8.210 nan 0.000 0.423 226 H N 5.887 124.914 119.070 -0.072 0.000 2.646 226 H HA 0.615 5.174 4.556 0.004 0.000 0.328 226 H C -1.625 173.650 175.328 -0.087 0.000 0.998 226 H CA -0.478 55.535 56.048 -0.059 0.000 1.225 226 H CB 1.349 31.088 29.762 -0.038 0.000 1.457 226 H HN 0.213 nan 8.280 nan 0.000 0.505 227 V N 4.978 124.589 119.914 -0.504 0.000 2.612 227 V HA 0.432 4.554 4.120 0.003 0.000 0.301 227 V C 0.145 175.910 176.094 -0.548 0.000 1.046 227 V CA -0.634 61.355 62.300 -0.519 0.000 0.946 227 V CB 1.621 33.075 31.823 -0.614 0.000 1.003 227 V HN 0.847 nan 8.190 nan 0.000 0.459 228 E N 0.687 120.681 120.200 -0.344 0.000 2.413 228 E HA 0.531 4.883 4.350 0.003 0.000 0.277 228 E C -1.436 175.122 176.600 -0.070 0.000 0.958 228 E CA -0.700 55.596 56.400 -0.173 0.000 0.779 228 E CB 2.588 32.164 29.700 -0.206 0.000 1.278 228 E HN 0.673 nan 8.360 nan 0.000 0.456 229 T N 2.006 116.538 114.554 -0.037 0.000 3.060 229 T HA 0.348 4.699 4.350 0.003 0.000 0.367 229 T C -0.440 174.136 174.700 -0.207 0.000 1.229 229 T CA -0.514 61.528 62.100 -0.097 0.000 1.104 229 T CB 0.017 68.882 68.868 -0.005 0.000 1.083 229 T HN 0.115 nan 8.240 nan 0.000 0.524 230 L N 1.979 122.941 121.223 -0.434 0.000 2.469 230 L HA 0.585 4.926 4.340 0.003 0.000 0.253 230 L C 0.511 177.107 176.870 -0.458 0.000 1.143 230 L CA -0.379 54.197 54.840 -0.441 0.000 0.804 230 L CB 0.813 42.591 42.059 -0.469 0.000 1.214 230 L HN 0.522 nan 8.230 nan 0.000 0.476 231 E N -1.402 118.711 120.200 -0.144 0.000 2.246 231 E HA 0.278 4.630 4.350 0.003 0.000 0.266 231 E C -0.361 176.381 176.600 0.237 0.000 0.880 231 E CA -0.248 56.190 56.400 0.063 0.000 0.762 231 E CB 1.586 31.305 29.700 0.032 0.000 1.180 231 E HN 0.654 nan 8.360 nan 0.000 0.416 232 T N 3.241 117.996 114.554 0.335 0.000 2.684 232 T HA -0.124 4.228 4.350 0.003 0.000 0.253 232 T C 1.224 175.988 174.700 0.107 0.000 1.057 232 T CA 1.639 63.865 62.100 0.209 0.000 1.162 232 T CB 0.060 68.991 68.868 0.104 0.000 0.868 232 T HN 0.694 nan 8.240 nan 0.000 0.409 233 E N -0.368 119.883 120.200 0.085 0.000 2.444 233 E HA 0.337 4.689 4.350 0.003 0.000 0.203 233 E C 0.099 176.730 176.600 0.051 0.000 0.847 233 E CA -0.071 56.362 56.400 0.055 0.000 1.142 233 E CB 0.663 30.385 29.700 0.038 0.000 1.125 233 E HN 0.060 nan 8.360 nan 0.000 0.521 234 K N 0.491 120.924 120.400 0.055 0.000 2.557 234 K HA 0.331 4.653 4.320 0.003 0.000 0.261 234 K C -1.814 174.815 176.600 0.047 0.000 0.932 234 K CA -0.606 55.707 56.287 0.044 0.000 0.829 234 K CB 2.128 34.647 32.500 0.032 0.000 1.358 234 K HN 0.068 nan 8.250 nan 0.000 0.430 235 K N 1.904 122.326 120.400 0.036 0.000 6.536 235 K HA -0.173 4.149 4.320 0.003 0.000 0.703 235 K C -1.190 175.433 176.600 0.038 0.000 1.892 235 K CA 0.411 56.717 56.287 0.031 0.000 1.651 235 K CB -0.317 32.201 32.500 0.029 0.000 1.852 235 K HN 0.678 nan 8.250 nan 0.000 0.324 236 E N 3.152 123.362 120.200 0.017 0.000 2.481 236 E HA -0.141 4.211 4.350 0.003 0.000 0.240 236 E C 0.943 177.550 176.600 0.011 0.000 1.193 236 E CA 0.514 56.911 56.400 -0.005 0.000 0.955 236 E CB 0.334 30.016 29.700 -0.031 0.000 1.006 236 E HN 0.277 nan 8.360 nan 0.000 0.483 237 R N 2.276 122.804 120.500 0.047 0.000 2.513 237 R HA 0.042 4.384 4.340 0.003 0.000 0.245 237 R C -0.181 176.208 176.300 0.148 0.000 0.908 237 R CA -0.124 56.030 56.100 0.090 0.000 1.023 237 R CB 0.650 31.011 30.300 0.102 0.000 1.338 237 R HN 0.448 nan 8.270 nan 0.000 0.575 238 Y N 0.022 120.349 120.300 0.044 0.000 2.361 238 Y HA 0.632 5.184 4.550 0.003 0.000 0.332 238 Y C -0.391 175.536 175.900 0.045 0.000 1.101 238 Y CA -1.183 56.944 58.100 0.044 0.000 1.137 238 Y CB 0.806 39.283 38.460 0.029 0.000 1.207 238 Y HN -0.217 nan 8.280 nan 0.000 0.463 239 I N 4.559 125.190 120.570 0.102 0.000 2.437 239 I HA 0.439 4.611 4.170 0.003 0.000 0.298 239 I C -0.906 175.222 176.117 0.019 0.000 0.984 239 I CA -1.321 59.978 61.300 -0.001 0.000 1.214 239 I CB 1.866 39.888 38.000 0.036 0.000 1.365 239 I HN 0.492 nan 8.210 nan 0.000 0.469 240 V N 6.928 126.796 119.914 -0.076 0.000 2.376 240 V HA 0.429 4.551 4.120 0.003 0.000 0.287 240 V C -0.011 176.004 176.094 -0.131 0.000 1.015 240 V CA -0.418 61.854 62.300 -0.047 0.000 0.834 240 V CB 1.450 33.256 31.823 -0.028 0.000 1.001 240 V HN 0.456 nan 8.190 nan 0.000 0.428 241 I N 4.420 124.919 120.570 -0.120 0.000 2.428 241 I HA 0.681 4.853 4.170 0.003 0.000 0.296 241 I C 0.182 176.234 176.117 -0.108 0.000 0.985 241 I CA 0.017 61.221 61.300 -0.159 0.000 1.260 241 I CB 2.018 39.908 38.000 -0.184 0.000 1.389 241 I HN 0.737 nan 8.210 nan 0.000 0.484 242 S N 3.686 119.331 115.700 -0.091 0.000 2.536 242 S HA 0.452 4.924 4.470 0.003 0.000 0.271 242 S C -0.959 173.623 174.600 -0.030 0.000 1.134 242 S CA -1.255 56.922 58.200 -0.038 0.000 0.897 242 S CB 1.464 64.677 63.200 0.022 0.000 1.094 242 S HN 0.463 nan 8.310 nan 0.000 0.473 243 K N 1.756 122.133 120.400 -0.039 0.000 2.336 243 K HA 0.412 4.733 4.320 0.003 0.000 0.290 243 K C -1.135 175.459 176.600 -0.010 0.000 1.067 243 K CA -0.203 56.061 56.287 -0.038 0.000 0.962 243 K CB 0.555 33.028 32.500 -0.044 0.000 1.008 243 K HN 0.467 nan 8.250 nan 0.000 0.467 244 V N 4.215 124.130 119.914 0.002 0.000 2.325 244 V HA 0.025 4.147 4.120 0.003 0.000 0.280 244 V C 0.187 176.275 176.094 -0.009 0.000 1.016 244 V CA -0.976 61.324 62.300 0.000 0.000 0.818 244 V CB 1.131 32.962 31.823 0.012 0.000 1.019 244 V HN 0.793 nan 8.190 nan 0.000 0.434 245 D N 3.229 123.621 120.400 -0.014 0.000 2.461 245 D HA -0.064 4.578 4.640 0.003 0.000 0.231 245 D C 0.949 177.240 176.300 -0.014 0.000 1.208 245 D CA 0.348 54.341 54.000 -0.012 0.000 0.879 245 D CB 1.078 41.870 40.800 -0.013 0.000 1.220 245 D HN 0.530 nan 8.370 nan 0.000 0.480 246 E N 1.534 121.729 120.200 -0.008 0.000 2.299 246 E HA -0.105 4.247 4.350 0.003 0.000 0.193 246 E C 1.392 177.986 176.600 -0.010 0.000 0.998 246 E CA 0.365 56.761 56.400 -0.007 0.000 0.851 246 E CB 0.128 29.829 29.700 0.002 0.000 0.795 246 E HN 0.598 nan 8.360 nan 0.000 0.492 247 E N 0.806 121.001 120.200 -0.010 0.000 2.285 247 E HA -0.144 4.208 4.350 0.003 0.000 0.194 247 E C 1.751 178.341 176.600 -0.017 0.000 0.997 247 E CA 0.608 57.002 56.400 -0.009 0.000 0.845 247 E CB 0.278 29.974 29.700 -0.006 0.000 0.782 247 E HN 0.246 nan 8.360 nan 0.000 0.491 248 E N 0.266 120.451 120.200 -0.024 0.000 2.400 248 E HA -0.077 4.275 4.350 0.003 0.000 0.195 248 E C 2.034 178.600 176.600 -0.057 0.000 1.012 248 E CA -0.030 56.349 56.400 -0.035 0.000 0.875 248 E CB -0.042 29.638 29.700 -0.032 0.000 0.859 248 E HN -0.027 nan 8.360 nan 0.000 0.498 249 R N 1.371 121.835 120.500 -0.061 0.000 2.105 249 R HA -0.141 4.201 4.340 0.003 0.000 0.239 249 R C 1.470 177.731 176.300 -0.065 0.000 1.135 249 R CA 1.796 57.846 56.100 -0.083 0.000 0.967 249 R CB 0.011 30.272 30.300 -0.065 0.000 0.861 249 R HN 0.150 nan 8.270 nan 0.000 0.442 250 K N -0.475 119.903 120.400 -0.037 0.000 2.228 250 K HA -0.013 4.309 4.320 0.003 0.000 0.202 250 K C 2.283 178.868 176.600 -0.025 0.000 1.051 250 K CA 0.630 56.906 56.287 -0.020 0.000 0.960 250 K CB 0.000 32.499 32.500 -0.001 0.000 0.743 250 K HN 0.132 nan 8.250 nan 0.000 0.458 251 R N 0.962 121.443 120.500 -0.031 0.000 2.070 251 R HA -0.042 4.300 4.340 0.003 0.000 0.233 251 R C 2.276 178.547 176.300 -0.048 0.000 1.137 251 R CA 1.484 57.567 56.100 -0.030 0.000 0.945 251 R CB -0.109 30.174 30.300 -0.027 0.000 0.845 251 R HN 0.084 nan 8.270 nan 0.000 0.430 252 R N 0.115 120.574 120.500 -0.068 0.000 2.152 252 R HA -0.146 4.196 4.340 0.003 0.000 0.232 252 R C 2.106 178.327 176.300 -0.133 0.000 1.117 252 R CA 1.232 57.278 56.100 -0.089 0.000 0.981 252 R CB -0.041 30.196 30.300 -0.105 0.000 0.870 252 R HN 0.368 nan 8.270 nan 0.000 0.451 253 E N 0.009 120.121 120.200 -0.148 0.000 2.033 253 E HA -0.116 4.236 4.350 0.003 0.000 0.189 253 E C 1.556 177.956 176.600 -0.333 0.000 0.979 253 E CA 0.600 56.837 56.400 -0.272 0.000 0.802 253 E CB 0.319 29.934 29.700 -0.141 0.000 0.763 253 E HN 0.157 nan 8.360 nan 0.000 0.449 254 Q N 0.222 119.976 119.800 -0.078 0.000 2.515 254 Q HA -0.117 4.225 4.340 0.003 0.000 0.212 254 Q C 1.529 177.530 176.000 0.002 0.000 0.970 254 Q CA 0.740 56.566 55.803 0.038 0.000 0.941 254 Q CB 0.265 29.043 28.738 0.067 0.000 0.998 254 Q HN 0.427 nan 8.270 nan 0.000 0.518 255 Q N 0.490 120.258 119.800 -0.054 0.000 2.297 255 Q HA -0.036 4.306 4.340 0.003 0.000 0.203 255 Q C 1.823 177.793 176.000 -0.049 0.000 0.931 255 Q CA 0.549 56.331 55.803 -0.035 0.000 0.885 255 Q CB 0.292 29.008 28.738 -0.037 0.000 0.991 255 Q HN 0.196 nan 8.270 nan 0.000 0.498 256 K N -0.596 119.727 120.400 -0.128 0.000 2.116 256 K HA -0.137 4.185 4.320 0.003 0.000 0.203 256 K C 1.786 178.343 176.600 -0.071 0.000 1.052 256 K CA 1.071 57.280 56.287 -0.131 0.000 0.952 256 K CB -0.013 32.357 32.500 -0.217 0.000 0.729 256 K HN 0.285 nan 8.250 nan 0.000 0.446 257 H N 0.236 119.317 119.070 0.019 0.000 2.389 257 H HA 0.004 4.562 4.556 0.003 0.000 0.299 257 H C 2.042 177.385 175.328 0.025 0.000 1.081 257 H CA 1.283 57.344 56.048 0.022 0.000 1.345 257 H CB -0.344 29.428 29.762 0.017 0.000 1.393 257 H HN 0.364 nan 8.280 nan 0.000 0.520 258 A N 1.835 124.729 122.820 0.123 0.000 1.883 258 A HA -0.235 4.086 4.320 0.003 0.000 0.217 258 A C 2.392 180.016 177.584 0.066 0.000 1.186 258 A CA 2.297 54.381 52.037 0.078 0.000 0.624 258 A CB -0.409 18.620 19.000 0.049 0.000 0.822 258 A HN 0.577 nan 8.150 nan 0.000 0.444 259 K N -0.167 120.268 120.400 0.057 0.000 2.211 259 K HA -0.079 4.242 4.320 0.003 0.000 0.203 259 K C 1.544 178.192 176.600 0.080 0.000 1.050 259 K CA 1.564 57.886 56.287 0.058 0.000 0.945 259 K CB -0.210 32.317 32.500 0.046 0.000 0.732 259 K HN 0.563 nan 8.250 nan 0.000 0.451 260 E N 0.792 121.051 120.200 0.098 0.000 2.047 260 E HA -0.134 4.218 4.350 0.003 0.000 0.191 260 E C 2.154 178.815 176.600 0.102 0.000 0.987 260 E CA 0.996 57.468 56.400 0.120 0.000 0.799 260 E CB 0.057 29.846 29.700 0.148 0.000 0.752 260 E HN 0.357 nan 8.360 nan 0.000 0.449 261 Q N 0.539 120.389 119.800 0.084 0.000 2.291 261 Q HA -0.151 4.191 4.340 0.003 0.000 0.206 261 Q C 1.799 177.825 176.000 0.044 0.000 0.976 261 Q CA 0.861 56.698 55.803 0.056 0.000 0.875 261 Q CB 0.005 28.771 28.738 0.046 0.000 0.927 261 Q HN 0.341 nan 8.270 nan 0.000 0.450 262 E N 1.028 121.260 120.200 0.053 0.000 2.028 262 E HA -0.133 4.219 4.350 0.003 0.000 0.190 262 E C 1.890 178.514 176.600 0.039 0.000 0.984 262 E CA 0.664 57.092 56.400 0.045 0.000 0.800 262 E CB 0.032 29.762 29.700 0.051 0.000 0.758 262 E HN 0.496 nan 8.360 nan 0.000 0.448 263 E N 0.560 120.799 120.200 0.064 0.000 2.085 263 E HA -0.201 4.150 4.350 0.003 0.000 0.194 263 E C 2.163 178.710 176.600 -0.089 0.000 0.994 263 E CA 0.841 57.282 56.400 0.070 0.000 0.801 263 E CB -0.075 29.748 29.700 0.206 0.000 0.743 263 E HN 0.020 nan 8.360 nan 0.000 0.453 264 L N 1.380 122.571 121.223 -0.055 0.000 1.948 264 L HA -0.211 4.131 4.340 0.003 0.000 0.212 264 L C 2.092 178.885 176.870 -0.128 0.000 1.074 264 L CA 1.562 56.316 54.840 -0.144 0.000 0.753 264 L CB -0.761 41.288 42.059 -0.018 0.000 0.888 264 L HN 0.146 nan 8.230 nan 0.000 0.432 265 N N -0.450 118.226 118.700 -0.040 0.000 2.503 265 N HA -0.202 4.540 4.740 0.003 0.000 0.189 265 N C 1.113 176.630 175.510 0.012 0.000 1.048 265 N CA 1.172 54.219 53.050 -0.006 0.000 0.905 265 N CB -0.013 38.485 38.487 0.018 0.000 0.951 265 N HN 0.397 nan 8.380 nan 0.000 0.446 266 D N -0.097 120.295 120.400 -0.014 0.000 2.144 266 D HA 0.080 4.722 4.640 0.003 0.000 0.207 266 D C 1.788 178.085 176.300 -0.005 0.000 0.970 266 D CA 0.985 55.006 54.000 0.035 0.000 0.853 266 D CB -0.377 40.447 40.800 0.039 0.000 1.007 266 D HN 0.196 nan 8.370 nan 0.000 0.469 267 A N 0.606 123.319 122.820 -0.179 0.000 2.125 267 A HA -0.115 4.207 4.320 0.003 0.000 0.219 267 A C 2.236 179.748 177.584 -0.120 0.000 1.156 267 A CA 1.069 52.948 52.037 -0.263 0.000 0.671 267 A CB -0.756 17.782 19.000 -0.771 0.000 0.794 267 A HN 0.206 nan 8.150 nan 0.000 0.459 268 V N -0.758 119.124 119.914 -0.054 0.000 2.490 268 V HA 0.149 4.271 4.120 0.003 0.000 0.250 268 V C 1.694 177.833 176.094 0.076 0.000 1.061 268 V CA 2.157 64.477 62.300 0.035 0.000 1.064 268 V CB -1.165 30.699 31.823 0.068 0.000 0.670 268 V HN 1.368 nan 8.190 nan 0.000 0.461 269 G N -0.126 108.731 108.800 0.095 0.000 2.561 269 G HA2 -0.463 3.499 3.960 0.003 0.000 0.289 269 G HA3 -0.463 3.499 3.960 0.003 0.000 0.289 269 G C 0.537 175.439 174.900 0.002 0.000 1.169 269 G CA 0.790 45.933 45.100 0.072 0.000 0.980 269 G HN 0.751 nan 8.290 nan 0.000 0.550 270 F N 2.438 122.156 119.950 -0.387 0.000 2.293 270 F HA 0.097 4.626 4.527 0.003 0.000 0.300 270 F C 2.879 178.319 175.800 -0.600 0.000 1.086 270 F CA 2.039 59.688 58.000 -0.585 0.000 1.375 270 F CB -0.375 38.176 39.000 -0.748 0.000 1.045 270 F HN 0.275 nan 8.300 nan 0.000 0.516 271 S N 0.557 115.899 115.700 -0.596 0.000 2.420 271 S HA -0.265 4.207 4.470 0.003 0.000 0.237 271 S C 1.968 176.048 174.600 -0.867 0.000 1.023 271 S CA 1.444 59.200 58.200 -0.740 0.000 0.991 271 S CB -0.397 62.627 63.200 -0.292 0.000 0.792 271 S HN 0.465 nan 8.310 nan 0.000 0.488 272 R N 0.520 120.807 120.500 -0.356 0.000 2.083 272 R HA -0.083 4.258 4.340 0.003 0.000 0.237 272 R C 2.241 178.425 176.300 -0.194 0.000 1.137 272 R CA 1.468 57.530 56.100 -0.063 0.000 0.951 272 R CB -0.797 29.597 30.300 0.156 0.000 0.851 272 R HN 0.263 nan 8.270 nan 0.000 0.434 273 V N 1.432 121.070 119.914 -0.462 0.000 2.282 273 V HA -0.289 3.833 4.120 0.003 0.000 0.249 273 V C 2.292 177.971 176.094 -0.691 0.000 1.057 273 V CA 1.685 63.612 62.300 -0.621 0.000 1.032 273 V CB -0.463 30.655 31.823 -1.174 0.000 0.645 273 V HN 0.264 nan 8.190 nan 0.000 0.447 274 I N -0.471 119.499 120.570 -1.000 0.000 2.179 274 I HA -0.197 3.975 4.170 0.003 0.000 0.242 274 I C 2.517 178.380 176.117 -0.423 0.000 1.088 274 I CA 1.706 62.559 61.300 -0.745 0.000 1.357 274 I CB -1.731 35.796 38.000 -0.788 0.000 1.051 274 I HN 0.399 nan 8.210 nan 0.000 0.409 275 H N 1.329 120.229 119.070 -0.284 0.000 2.289 275 H HA -0.154 4.404 4.556 0.003 0.000 0.294 275 H C 2.316 177.539 175.328 -0.176 0.000 1.095 275 H CA 1.813 57.755 56.048 -0.177 0.000 1.256 275 H CB -0.768 28.913 29.762 -0.134 0.000 1.359 275 H HN 0.339 nan 8.280 nan 0.000 0.487 276 A N 0.891 123.666 122.820 -0.075 0.000 1.940 276 A HA -0.137 4.185 4.320 0.003 0.000 0.219 276 A C 2.790 180.313 177.584 -0.101 0.000 1.176 276 A CA 1.575 53.541 52.037 -0.118 0.000 0.631 276 A CB -0.845 18.093 19.000 -0.104 0.000 0.814 276 A HN 0.334 nan 8.150 nan 0.000 0.446 277 I N -0.455 120.019 120.570 -0.161 0.000 2.202 277 I HA -0.265 3.907 4.170 0.003 0.000 0.242 277 I C 3.020 179.155 176.117 0.031 0.000 1.091 277 I CA 0.991 62.229 61.300 -0.103 0.000 1.368 277 I CB -0.424 37.497 38.000 -0.132 0.000 1.058 277 I HN 0.361 nan 8.210 nan 0.000 0.410 278 A N 1.096 123.877 122.820 -0.065 0.000 1.873 278 A HA -0.252 4.069 4.320 0.003 0.000 0.218 278 A C 2.073 179.654 177.584 -0.005 0.000 1.193 278 A CA 2.172 54.168 52.037 -0.068 0.000 0.629 278 A CB -0.807 18.120 19.000 -0.121 0.000 0.826 278 A HN 0.455 nan 8.150 nan 0.000 0.447 279 N N 0.196 118.893 118.700 -0.006 0.000 2.331 279 N HA -0.127 4.615 4.740 0.003 0.000 0.180 279 N C 2.044 177.576 175.510 0.036 0.000 1.019 279 N CA 1.479 54.529 53.050 0.000 0.000 0.881 279 N CB -0.333 38.136 38.487 -0.031 0.000 0.972 279 N HN 0.690 nan 8.380 nan 0.000 0.435 280 S N 0.158 115.906 115.700 0.080 0.000 2.387 280 S HA -0.120 4.352 4.470 0.003 0.000 0.230 280 S C 1.764 176.445 174.600 0.136 0.000 1.035 280 S CA 1.746 60.038 58.200 0.152 0.000 1.014 280 S CB -0.625 62.776 63.200 0.335 0.000 0.836 280 S HN 0.454 nan 8.310 nan 0.000 0.466 281 G N 1.028 109.902 108.800 0.123 0.000 2.184 281 G HA2 -0.264 3.698 3.960 0.003 0.000 0.264 281 G HA3 -0.264 3.698 3.960 0.003 0.000 0.264 281 G C 0.123 175.078 174.900 0.092 0.000 0.975 281 G CA 0.534 45.689 45.100 0.093 0.000 0.642 281 G HN 0.624 nan 8.290 nan 0.000 0.536 282 K N 0.005 120.478 120.400 0.121 0.000 2.258 282 K HA 0.406 4.728 4.320 0.003 0.000 0.264 282 K C 0.506 177.083 176.600 -0.039 0.000 1.007 282 K CA -0.899 55.385 56.287 -0.004 0.000 0.941 282 K CB 1.237 33.602 32.500 -0.225 0.000 0.966 282 K HN 0.288 nan 8.250 nan 0.000 0.480 283 L N 2.334 123.479 121.223 -0.131 0.000 2.534 283 L HA -0.002 4.340 4.340 0.003 0.000 0.271 283 L C -0.746 176.024 176.870 -0.166 0.000 1.178 283 L CA 0.318 55.013 54.840 -0.242 0.000 0.907 283 L CB 0.373 42.240 42.059 -0.319 0.000 1.164 283 L HN 0.232 nan 8.230 nan 0.000 0.482 284 V N 7.574 127.425 119.914 -0.104 0.000 2.370 284 V HA 0.419 4.541 4.120 0.003 0.000 0.279 284 V C 0.375 176.361 176.094 -0.180 0.000 1.029 284 V CA -0.449 61.864 62.300 0.022 0.000 0.870 284 V CB 1.318 33.218 31.823 0.129 0.000 0.984 284 V HN 0.614 nan 8.190 nan 0.000 0.451 285 I N 3.828 124.317 120.570 -0.136 0.000 2.460 285 I HA 0.812 4.984 4.170 0.003 0.000 0.298 285 I C 0.668 176.702 176.117 -0.138 0.000 0.989 285 I CA -0.170 60.983 61.300 -0.245 0.000 1.173 285 I CB 2.058 39.828 38.000 -0.383 0.000 1.338 285 I HN 0.738 nan 8.210 nan 0.000 0.456 286 G N 3.168 111.880 108.800 -0.147 0.000 2.727 286 G HA2 0.405 4.367 3.960 0.003 0.000 0.289 286 G HA3 0.405 4.367 3.960 0.003 0.000 0.289 286 G C -1.950 172.932 174.900 -0.030 0.000 1.418 286 G CA -0.267 44.784 45.100 -0.080 0.000 0.818 286 G HN 0.606 nan 8.290 nan 0.000 0.486 287 H N 0.769 119.781 119.070 -0.096 0.000 2.906 287 H HA 0.324 4.882 4.556 0.003 0.000 0.324 287 H C 0.174 175.465 175.328 -0.063 0.000 0.973 287 H CA -0.334 55.659 56.048 -0.092 0.000 1.321 287 H CB 1.216 30.914 29.762 -0.106 0.000 1.535 287 H HN 0.592 nan 8.280 nan 0.000 0.518 288 N N 4.201 122.731 118.700 -0.283 0.000 2.681 288 N HA -0.198 4.544 4.740 0.003 0.000 0.259 288 N C 0.683 176.199 175.510 0.009 0.000 1.066 288 N CA 1.218 54.187 53.050 -0.134 0.000 0.717 288 N CB -1.001 37.443 38.487 -0.071 0.000 0.885 288 N HN 0.857 nan 8.380 nan 0.000 0.547 289 M N -1.869 117.737 119.600 0.010 0.000 2.383 289 M HA 0.202 4.684 4.480 0.003 0.000 0.247 289 M C 1.482 177.844 176.300 0.103 0.000 1.117 289 M CA -0.233 55.096 55.300 0.047 0.000 0.995 289 M CB 0.137 32.721 32.600 -0.026 0.000 1.480 289 M HN 0.214 nan 8.290 nan 0.000 0.485 290 L N 1.085 122.378 121.223 0.117 0.000 1.990 290 L HA -0.224 4.118 4.340 0.003 0.000 0.213 290 L C 2.005 178.965 176.870 0.150 0.000 1.072 290 L CA 1.600 56.526 54.840 0.143 0.000 0.755 290 L CB -0.205 41.925 42.059 0.119 0.000 0.889 290 L HN 0.425 nan 8.230 nan 0.000 0.432 291 L N -0.527 120.783 121.223 0.146 0.000 2.156 291 L HA -0.182 4.160 4.340 0.003 0.000 0.208 291 L C 2.145 179.184 176.870 0.283 0.000 1.095 291 L CA 1.327 56.229 54.840 0.103 0.000 0.770 291 L CB -0.985 41.119 42.059 0.076 0.000 0.914 291 L HN 0.226 nan 8.230 nan 0.000 0.439 292 D N -0.544 120.107 120.400 0.419 0.000 2.106 292 D HA -0.179 4.463 4.640 0.003 0.000 0.191 292 D C 2.349 178.895 176.300 0.410 0.000 0.997 292 D CA 1.536 55.802 54.000 0.444 0.000 0.834 292 D CB -0.270 40.673 40.800 0.239 0.000 0.956 292 D HN 0.126 nan 8.370 nan 0.000 0.448 293 V N 0.809 120.911 119.914 0.313 0.000 2.244 293 V HA -0.235 3.887 4.120 0.003 0.000 0.244 293 V C 2.603 178.957 176.094 0.433 0.000 1.042 293 V CA 1.416 63.956 62.300 0.401 0.000 1.006 293 V CB -0.473 31.522 31.823 0.287 0.000 0.641 293 V HN 0.173 nan 8.190 nan 0.000 0.446 294 M N -0.827 118.984 119.600 0.351 0.000 2.110 294 M HA -0.254 4.228 4.480 0.003 0.000 0.257 294 M C 2.363 178.761 176.300 0.163 0.000 1.071 294 M CA 2.171 57.624 55.300 0.256 0.000 1.096 294 M CB -0.833 31.718 32.600 -0.082 0.000 1.300 294 M HN 0.416 nan 8.290 nan 0.000 0.411 295 H N -0.376 118.752 119.070 0.096 0.000 2.319 295 H HA -0.111 4.447 4.556 0.003 0.000 0.299 295 H C 2.221 177.588 175.328 0.065 0.000 1.092 295 H CA 2.064 58.133 56.048 0.036 0.000 1.302 295 H CB -0.684 29.044 29.762 -0.056 0.000 1.373 295 H HN 0.401 nan 8.280 nan 0.000 0.497 296 T N 1.047 115.828 114.554 0.378 0.000 2.597 296 T HA -0.167 4.185 4.350 0.003 0.000 0.267 296 T C 2.285 177.105 174.700 0.201 0.000 1.053 296 T CA 2.298 64.632 62.100 0.390 0.000 1.165 296 T CB -0.709 68.576 68.868 0.694 0.000 0.863 296 T HN 0.384 nan 8.240 nan 0.000 0.427 297 V N 0.463 120.532 119.914 0.259 0.000 2.667 297 V HA -0.097 4.025 4.120 0.003 0.000 0.252 297 V C 2.138 178.365 176.094 0.221 0.000 1.065 297 V CA 2.226 64.654 62.300 0.212 0.000 1.083 297 V CB -0.788 31.130 31.823 0.159 0.000 0.692 297 V HN 0.621 nan 8.190 nan 0.000 0.468 298 H N -0.083 119.040 119.070 0.088 0.000 2.470 298 H HA 0.088 4.646 4.556 0.003 0.000 0.289 298 H C 2.207 177.516 175.328 -0.032 0.000 1.033 298 H CA 2.196 58.271 56.048 0.046 0.000 1.331 298 H CB 0.180 29.938 29.762 -0.006 0.000 1.414 298 H HN 0.552 nan 8.280 nan 0.000 0.545 299 Q N -1.499 118.137 119.800 -0.273 0.000 2.394 299 Q HA 0.113 4.455 4.340 0.003 0.000 0.218 299 Q C 0.976 176.763 176.000 -0.354 0.000 0.907 299 Q CA 0.605 56.139 55.803 -0.447 0.000 0.919 299 Q CB 0.560 28.764 28.738 -0.891 0.000 1.051 299 Q HN 0.484 nan 8.270 nan 0.000 0.538 300 F N -2.408 117.523 119.950 -0.032 0.000 2.653 300 F HA 0.109 4.638 4.527 0.003 0.000 0.288 300 F C 1.512 177.308 175.800 -0.006 0.000 1.121 300 F CA -0.262 57.688 58.000 -0.083 0.000 1.384 300 F CB 0.344 39.206 39.000 -0.229 0.000 1.115 300 F HN 0.012 nan 8.300 nan 0.000 0.599 301 Y N 0.242 120.579 120.300 0.062 0.000 2.296 301 Y HA 0.330 4.882 4.550 0.003 0.000 0.271 301 Y C 0.385 176.304 175.900 0.031 0.000 1.102 301 Y CA -0.154 57.974 58.100 0.046 0.000 1.147 301 Y CB 0.507 38.972 38.460 0.008 0.000 1.070 301 Y HN -0.029 nan 8.280 nan 0.000 0.495 302 C N 2.347 121.703 119.300 0.093 0.000 3.181 302 C HA 0.472 4.934 4.460 0.003 0.000 0.362 302 C C -2.917 172.093 174.990 0.033 0.000 1.125 302 C CA -1.808 57.201 59.018 -0.015 0.000 1.265 302 C CB 1.014 28.719 27.740 -0.059 0.000 1.632 302 C HN 0.342 nan 8.230 nan 0.000 0.525 303 P HA 0.146 nan 4.420 nan 0.000 0.263 303 P C -0.173 177.258 177.300 0.217 0.000 1.195 303 P CA 0.519 63.585 63.100 -0.057 0.000 0.762 303 P CB 0.257 31.924 31.700 -0.055 0.000 0.799 304 L N 5.621 127.119 121.223 0.458 0.000 2.678 304 L HA -0.039 4.303 4.340 0.003 0.000 0.285 304 L C -1.113 175.917 176.870 0.266 0.000 1.233 304 L CA -0.798 54.256 54.840 0.357 0.000 0.920 304 L CB -0.565 41.603 42.059 0.182 0.000 1.176 304 L HN 0.289 nan 8.230 nan 0.000 0.495 305 P HA 0.049 nan 4.420 nan 0.000 0.275 305 P C -0.037 177.406 177.300 0.239 0.000 1.266 305 P CA -0.463 62.776 63.100 0.231 0.000 0.793 305 P CB 0.824 32.657 31.700 0.222 0.000 1.074 306 A N -0.229 122.686 122.820 0.158 0.000 2.235 306 A HA 0.044 4.366 4.320 0.003 0.000 0.208 306 A C 0.377 178.055 177.584 0.157 0.000 1.172 306 A CA 0.883 53.002 52.037 0.137 0.000 0.786 306 A CB -0.978 18.069 19.000 0.078 0.000 0.804 306 A HN 0.640 nan 8.150 nan 0.000 0.479 307 D N -2.592 117.891 120.400 0.138 0.000 2.927 307 D HA 0.360 5.002 4.640 0.003 0.000 0.219 307 D C 0.563 176.690 176.300 -0.287 0.000 1.248 307 D CA -0.632 53.364 54.000 -0.006 0.000 0.861 307 D CB 1.130 41.929 40.800 -0.001 0.000 1.677 307 D HN -0.109 nan 8.370 nan 0.000 0.511 308 L N 3.010 123.895 121.223 -0.563 0.000 2.013 308 L HA -0.082 4.260 4.340 0.003 0.000 0.212 308 L C 1.973 178.684 176.870 -0.264 0.000 1.073 308 L CA 2.269 56.637 54.840 -0.788 0.000 0.753 308 L CB -0.904 40.866 42.059 -0.481 0.000 0.890 308 L HN 0.534 nan 8.230 nan 0.000 0.432 309 S N -0.291 115.321 115.700 -0.146 0.000 2.359 309 S HA -0.302 4.170 4.470 0.003 0.000 0.223 309 S C 1.950 176.527 174.600 -0.039 0.000 1.039 309 S CA 1.749 59.910 58.200 -0.066 0.000 1.042 309 S CB -0.563 62.611 63.200 -0.044 0.000 0.915 309 S HN 0.791 nan 8.310 nan 0.000 0.439 310 E N -0.692 119.496 120.200 -0.021 0.000 2.274 310 E HA -0.125 4.227 4.350 0.003 0.000 0.194 310 E C 1.886 178.506 176.600 0.033 0.000 0.996 310 E CA 0.901 57.307 56.400 0.010 0.000 0.840 310 E CB -0.571 29.150 29.700 0.035 0.000 0.772 310 E HN 0.679 nan 8.360 nan 0.000 0.491 311 F N 2.471 122.355 119.950 -0.110 0.000 2.146 311 F HA -0.033 4.496 4.527 0.003 0.000 0.298 311 F C 1.919 177.691 175.800 -0.047 0.000 1.096 311 F CA 1.457 59.417 58.000 -0.067 0.000 1.275 311 F CB 0.041 38.933 39.000 -0.180 0.000 1.008 311 F HN -0.190 nan 8.300 nan 0.000 0.480 312 K N 0.173 120.483 120.400 -0.150 0.000 2.103 312 K HA -0.207 4.115 4.320 0.003 0.000 0.207 312 K C 2.035 178.513 176.600 -0.204 0.000 1.048 312 K CA 1.903 58.075 56.287 -0.190 0.000 0.930 312 K CB -0.286 32.181 32.500 -0.056 0.000 0.716 312 K HN 0.452 nan 8.250 nan 0.000 0.444 313 E N 0.738 120.852 120.200 -0.143 0.000 2.001 313 E HA -0.163 4.189 4.350 0.003 0.000 0.193 313 E C 2.010 178.516 176.600 -0.157 0.000 0.994 313 E CA 1.006 57.341 56.400 -0.108 0.000 0.815 313 E CB -0.080 29.588 29.700 -0.052 0.000 0.770 313 E HN 0.168 nan 8.360 nan 0.000 0.453 314 M N 0.588 120.097 119.600 -0.152 0.000 2.195 314 M HA -0.265 4.217 4.480 0.003 0.000 0.254 314 M C 1.942 177.998 176.300 -0.407 0.000 1.083 314 M CA 1.562 56.736 55.300 -0.211 0.000 1.069 314 M CB -0.074 32.482 32.600 -0.074 0.000 1.364 314 M HN 0.077 nan 8.290 nan 0.000 0.403 315 T N -0.690 113.590 114.554 -0.457 0.000 2.851 315 T HA -0.053 4.299 4.350 0.003 0.000 0.262 315 T C 1.404 175.968 174.700 -0.226 0.000 1.043 315 T CA 1.760 63.618 62.100 -0.403 0.000 1.140 315 T CB -0.204 68.354 68.868 -0.516 0.000 0.872 315 T HN 0.464 nan 8.240 nan 0.000 0.446 316 T N 0.860 115.303 114.554 -0.186 0.000 3.098 316 T HA -0.054 4.297 4.350 0.003 0.000 0.266 316 T C 2.071 176.685 174.700 -0.144 0.000 1.145 316 T CA 0.294 62.326 62.100 -0.113 0.000 1.092 316 T CB -0.616 68.206 68.868 -0.077 0.000 0.908 316 T HN 0.400 nan 8.240 nan 0.000 0.526 317 C N 0.477 119.629 119.300 -0.246 0.000 2.518 317 C HA 0.047 4.509 4.460 0.003 0.000 0.279 317 C C 2.795 177.571 174.990 -0.356 0.000 1.279 317 C CA 0.212 59.054 59.018 -0.294 0.000 1.703 317 C CB -0.806 26.658 27.740 -0.461 0.000 2.072 317 C HN 0.379 nan 8.230 nan 0.000 0.487 318 V N -1.122 118.465 119.914 -0.545 0.000 2.346 318 V HA -0.013 4.109 4.120 0.003 0.000 0.244 318 V C 0.542 176.238 176.094 -0.663 0.000 1.037 318 V CA 1.449 63.332 62.300 -0.696 0.000 1.029 318 V CB -0.439 30.834 31.823 -0.916 0.000 0.663 318 V HN 0.493 nan 8.190 nan 0.000 0.454 319 F N 0.927 120.809 119.950 -0.114 0.000 2.531 319 F HA 0.378 4.907 4.527 0.003 0.000 0.333 319 F C -1.684 174.065 175.800 -0.084 0.000 1.292 319 F CA -1.595 56.367 58.000 -0.064 0.000 1.184 319 F CB 1.263 40.238 39.000 -0.041 0.000 1.426 319 F HN 0.093 nan 8.300 nan 0.000 0.559 320 P HA -0.111 nan 4.420 nan 0.000 0.230 320 P C 0.166 177.469 177.300 0.006 0.000 1.158 320 P CA 0.823 63.933 63.100 0.016 0.000 0.769 320 P CB 0.372 32.074 31.700 0.004 0.000 0.807 321 R N -0.096 120.398 120.500 -0.011 0.000 2.576 321 R HA 0.376 4.717 4.340 0.003 0.000 0.283 321 R C -1.352 174.781 176.300 -0.279 0.000 1.493 321 R CA -0.603 55.392 56.100 -0.175 0.000 1.170 321 R CB 0.452 30.647 30.300 -0.175 0.000 1.189 321 R HN -0.072 nan 8.270 nan 0.000 0.542 322 L N 3.223 124.272 121.223 -0.290 0.000 2.334 322 L HA 0.661 5.003 4.340 0.003 0.000 0.270 322 L C -0.962 175.690 176.870 -0.363 0.000 1.018 322 L CA -0.965 53.708 54.840 -0.279 0.000 0.811 322 L CB 1.844 43.814 42.059 -0.149 0.000 1.271 322 L HN 0.565 nan 8.230 nan 0.000 0.443 323 L N 2.052 123.092 121.223 -0.306 0.000 2.614 323 L HA 0.403 4.745 4.340 0.003 0.000 0.264 323 L C -1.516 175.251 176.870 -0.173 0.000 0.940 323 L CA -0.382 54.342 54.840 -0.193 0.000 0.903 323 L CB 1.695 43.614 42.059 -0.234 0.000 1.306 323 L HN 0.504 nan 8.230 nan 0.000 0.410 324 D N 2.149 122.493 120.400 -0.093 0.000 2.225 324 D HA 0.235 4.877 4.640 0.003 0.000 0.248 324 D C 0.917 177.144 176.300 -0.121 0.000 1.096 324 D CA 0.134 54.068 54.000 -0.110 0.000 0.863 324 D CB 2.180 42.933 40.800 -0.079 0.000 1.156 324 D HN 0.726 nan 8.370 nan 0.000 0.450 325 T N 0.779 115.241 114.554 -0.154 0.000 3.054 325 T HA -0.006 4.346 4.350 0.003 0.000 0.259 325 T C 1.694 176.269 174.700 -0.208 0.000 1.092 325 T CA 0.326 62.339 62.100 -0.147 0.000 1.121 325 T CB 0.322 69.157 68.868 -0.054 0.000 0.912 325 T HN 0.303 nan 8.240 nan 0.000 0.489 326 K N 0.443 120.606 120.400 -0.396 0.000 2.009 326 K HA -0.057 4.265 4.320 0.003 0.000 0.210 326 K C 1.941 178.414 176.600 -0.212 0.000 1.049 326 K CA 1.262 57.300 56.287 -0.414 0.000 0.929 326 K CB -0.303 31.823 32.500 -0.624 0.000 0.714 326 K HN 0.220 nan 8.250 nan 0.000 0.440 327 L N 0.759 121.894 121.223 -0.147 0.000 2.093 327 L HA -0.100 4.242 4.340 0.003 0.000 0.208 327 L C 2.418 179.309 176.870 0.035 0.000 1.085 327 L CA 1.400 56.222 54.840 -0.029 0.000 0.755 327 L CB -0.702 41.386 42.059 0.049 0.000 0.904 327 L HN 0.303 nan 8.230 nan 0.000 0.435 328 M N -0.591 118.994 119.600 -0.025 0.000 2.086 328 M HA -0.176 4.306 4.480 0.003 0.000 0.261 328 M C 2.030 178.199 176.300 -0.218 0.000 1.067 328 M CA 2.033 57.268 55.300 -0.107 0.000 1.116 328 M CB -0.077 32.290 32.600 -0.390 0.000 1.348 328 M HN 0.171 nan 8.290 nan 0.000 0.407 329 A N -0.973 121.690 122.820 -0.261 0.000 2.209 329 A HA -0.003 4.319 4.320 0.003 0.000 0.212 329 A C 1.907 179.501 177.584 0.016 0.000 1.158 329 A CA 1.471 53.404 52.037 -0.174 0.000 0.742 329 A CB -0.484 18.397 19.000 -0.198 0.000 0.790 329 A HN 0.610 nan 8.150 nan 0.000 0.472 330 S N -0.867 114.850 115.700 0.029 0.000 2.492 330 S HA 0.060 4.532 4.470 0.003 0.000 0.218 330 S C 0.850 175.536 174.600 0.143 0.000 1.016 330 S CA 0.315 58.551 58.200 0.059 0.000 0.916 330 S CB 0.153 63.351 63.200 -0.004 0.000 0.791 330 S HN 0.539 nan 8.310 nan 0.000 0.513 331 T N 2.963 117.659 114.554 0.238 0.000 2.918 331 T HA 0.287 4.639 4.350 0.003 0.000 0.283 331 T C 0.021 174.961 174.700 0.400 0.000 1.001 331 T CA -0.588 61.696 62.100 0.306 0.000 1.041 331 T CB 0.719 69.833 68.868 0.409 0.000 1.028 331 T HN 0.049 nan 8.240 nan 0.000 0.511 332 Q N 2.294 122.263 119.800 0.281 0.000 2.394 332 Q HA 0.158 4.500 4.340 0.003 0.000 0.248 332 Q C -1.580 174.590 176.000 0.284 0.000 0.992 332 Q CA -1.693 54.239 55.803 0.216 0.000 0.888 332 Q CB 0.488 29.282 28.738 0.093 0.000 1.257 332 Q HN 0.409 nan 8.270 nan 0.000 0.462 333 P HA 0.047 nan 4.420 nan 0.000 0.257 333 P C 0.322 177.619 177.300 -0.005 0.000 1.325 333 P CA 0.488 63.572 63.100 -0.026 0.000 0.850 333 P CB 0.042 31.717 31.700 -0.041 0.000 1.324 334 F N 0.287 120.399 119.950 0.269 0.000 2.335 334 F HA 0.106 4.635 4.527 0.003 0.000 0.296 334 F C 2.465 178.344 175.800 0.132 0.000 1.091 334 F CA 0.504 58.627 58.000 0.205 0.000 1.399 334 F CB -0.608 38.466 39.000 0.123 0.000 1.067 334 F HN -0.202 nan 8.300 nan 0.000 0.520 335 K N 0.874 121.447 120.400 0.288 0.000 2.089 335 K HA -0.264 4.058 4.320 0.003 0.000 0.210 335 K C 1.590 178.265 176.600 0.124 0.000 1.048 335 K CA 1.758 58.146 56.287 0.168 0.000 0.926 335 K CB -0.690 31.891 32.500 0.134 0.000 0.714 335 K HN 0.194 nan 8.250 nan 0.000 0.448 336 D N 0.549 121.020 120.400 0.118 0.000 2.309 336 D HA -0.124 4.518 4.640 0.003 0.000 0.212 336 D C 1.631 177.980 176.300 0.082 0.000 0.968 336 D CA 0.962 55.013 54.000 0.084 0.000 0.882 336 D CB 0.143 40.987 40.800 0.074 0.000 0.918 336 D HN 0.551 nan 8.370 nan 0.000 0.503 337 I N -3.551 117.085 120.570 0.110 0.000 4.439 337 I HA 0.298 4.470 4.170 0.003 0.000 0.331 337 I C 0.084 176.273 176.117 0.119 0.000 1.345 337 I CA -0.285 61.074 61.300 0.098 0.000 1.193 337 I CB 0.482 38.521 38.000 0.065 0.000 1.221 337 I HN -0.277 nan 8.210 nan 0.000 0.429 338 I N 2.307 122.952 120.570 0.124 0.000 2.378 338 I HA 0.335 4.507 4.170 0.003 0.000 0.291 338 I C 0.635 176.781 176.117 0.048 0.000 0.992 338 I CA -0.260 61.089 61.300 0.081 0.000 1.154 338 I CB 1.493 39.532 38.000 0.064 0.000 1.315 338 I HN 0.069 nan 8.210 nan 0.000 0.448 339 N N 3.298 122.014 118.700 0.027 0.000 2.454 339 N HA 0.070 4.812 4.740 0.003 0.000 0.177 339 N C 0.024 175.533 175.510 -0.001 0.000 1.049 339 N CA 0.477 53.536 53.050 0.015 0.000 0.887 339 N CB 0.472 38.968 38.487 0.014 0.000 1.095 339 N HN 0.494 nan 8.380 nan 0.000 0.446 340 N N 0.312 119.007 118.700 -0.008 0.000 2.372 340 N HA 0.130 4.872 4.740 0.003 0.000 0.285 340 N C 0.073 175.570 175.510 -0.022 0.000 1.008 340 N CA 0.022 53.061 53.050 -0.017 0.000 0.880 340 N CB 1.483 39.959 38.487 -0.018 0.000 1.239 340 N HN 0.008 nan 8.380 nan 0.000 0.484 341 T N -1.150 113.393 114.554 -0.019 0.000 3.092 341 T HA 0.228 4.580 4.350 0.003 0.000 0.258 341 T C 0.521 175.282 174.700 0.101 0.000 1.031 341 T CA -0.296 61.807 62.100 0.004 0.000 0.925 341 T CB -0.172 68.672 68.868 -0.040 0.000 1.036 341 T HN 0.210 nan 8.240 nan 0.000 0.544 342 S N 2.040 117.765 115.700 0.042 0.000 2.552 342 S HA 0.159 4.631 4.470 0.003 0.000 0.289 342 S C 1.326 175.855 174.600 -0.118 0.000 1.304 342 S CA -0.598 57.614 58.200 0.020 0.000 1.063 342 S CB 0.509 63.687 63.200 -0.036 0.000 0.848 342 S HN 0.399 nan 8.310 nan 0.000 0.499 343 L N 5.121 126.063 121.223 -0.468 0.000 2.034 343 L HA -0.237 4.104 4.340 0.003 0.000 0.217 343 L C 2.314 179.015 176.870 -0.282 0.000 1.077 343 L CA 2.631 57.081 54.840 -0.649 0.000 0.769 343 L CB -1.449 40.163 42.059 -0.744 0.000 0.890 343 L HN 0.834 nan 8.230 nan 0.000 0.435 344 A N -1.076 121.638 122.820 -0.178 0.000 1.851 344 A HA -0.236 4.086 4.320 0.003 0.000 0.216 344 A C 2.153 179.699 177.584 -0.062 0.000 1.195 344 A CA 1.897 53.892 52.037 -0.070 0.000 0.622 344 A CB -0.741 18.244 19.000 -0.025 0.000 0.831 344 A HN 0.498 nan 8.150 nan 0.000 0.444 345 E N -0.749 119.413 120.200 -0.064 0.000 2.204 345 E HA -0.073 4.279 4.350 0.003 0.000 0.194 345 E C 1.782 178.335 176.600 -0.077 0.000 0.989 345 E CA 0.462 56.831 56.400 -0.051 0.000 0.824 345 E CB -0.281 29.397 29.700 -0.038 0.000 0.756 345 E HN 0.445 nan 8.360 nan 0.000 0.477 346 L N 1.023 122.181 121.223 -0.109 0.000 1.994 346 L HA -0.177 4.165 4.340 0.003 0.000 0.208 346 L C 2.055 178.822 176.870 -0.171 0.000 1.071 346 L CA 2.200 56.951 54.840 -0.147 0.000 0.745 346 L CB -0.663 41.305 42.059 -0.152 0.000 0.892 346 L HN 0.208 nan 8.230 nan 0.000 0.431 347 E N -1.669 118.440 120.200 -0.152 0.000 2.274 347 E HA -0.214 4.138 4.350 0.003 0.000 0.194 347 E C 1.917 178.466 176.600 -0.085 0.000 0.996 347 E CA 0.979 57.299 56.400 -0.134 0.000 0.840 347 E CB -0.094 29.533 29.700 -0.122 0.000 0.772 347 E HN 0.180 nan 8.360 nan 0.000 0.491 348 K N 0.759 121.121 120.400 -0.064 0.000 2.007 348 K HA -0.009 4.313 4.320 0.003 0.000 0.206 348 K C 2.128 178.706 176.600 -0.037 0.000 1.047 348 K CA 1.469 57.737 56.287 -0.031 0.000 0.937 348 K CB -0.251 32.240 32.500 -0.016 0.000 0.718 348 K HN 0.060 nan 8.250 nan 0.000 0.438 349 R N 0.790 121.254 120.500 -0.060 0.000 2.083 349 R HA -0.004 4.337 4.340 0.003 0.000 0.237 349 R C 1.552 177.810 176.300 -0.071 0.000 1.137 349 R CA 1.454 57.525 56.100 -0.049 0.000 0.951 349 R CB -0.628 29.628 30.300 -0.073 0.000 0.851 349 R HN 0.158 nan 8.270 nan 0.000 0.434 350 L N 0.515 121.612 121.223 -0.209 0.000 2.675 350 L HA 0.026 4.368 4.340 0.003 0.000 0.238 350 L C 1.506 178.331 176.870 -0.076 0.000 1.155 350 L CA 0.747 55.386 54.840 -0.335 0.000 0.881 350 L CB -0.117 41.649 42.059 -0.488 0.000 1.008 350 L HN 0.185 nan 8.230 nan 0.000 0.443 351 K N -0.706 119.689 120.400 -0.009 0.000 2.323 351 K HA 0.092 4.414 4.320 0.003 0.000 0.197 351 K C 0.336 176.981 176.600 0.075 0.000 1.043 351 K CA 0.187 56.497 56.287 0.038 0.000 0.997 351 K CB 0.472 32.986 32.500 0.024 0.000 0.807 351 K HN 0.190 nan 8.250 nan 0.000 0.497 352 E N 1.204 121.462 120.200 0.096 0.000 2.232 352 E HA 0.147 4.499 4.350 0.003 0.000 0.265 352 E C -0.270 176.399 176.600 0.116 0.000 1.001 352 E CA -0.408 56.047 56.400 0.090 0.000 0.870 352 E CB 0.791 30.531 29.700 0.066 0.000 1.175 352 E HN -0.075 nan 8.360 nan 0.000 0.407 353 T N 3.360 117.936 114.554 0.037 0.000 2.923 353 T HA -0.014 4.338 4.350 0.003 0.000 0.309 353 T C -1.385 173.221 174.700 -0.157 0.000 1.059 353 T CA -0.563 61.509 62.100 -0.047 0.000 1.133 353 T CB -0.088 68.756 68.868 -0.041 0.000 1.053 353 T HN 0.348 nan 8.240 nan 0.000 0.530 354 P HA 0.068 nan 4.420 nan 0.000 0.236 354 P C 0.135 177.246 177.300 -0.316 0.000 1.177 354 P CA 0.225 63.106 63.100 -0.365 0.000 0.773 354 P CB 0.053 31.518 31.700 -0.391 0.000 0.878 355 F N 1.631 121.515 119.950 -0.109 0.000 2.572 355 F HA 0.084 4.613 4.527 0.003 0.000 0.370 355 F C 1.246 177.029 175.800 -0.027 0.000 1.103 355 F CA -0.125 57.829 58.000 -0.077 0.000 1.286 355 F CB -0.175 38.751 39.000 -0.124 0.000 1.105 355 F HN -0.148 nan 8.300 nan 0.000 0.583 356 N N 3.794 122.597 118.700 0.173 0.000 2.399 356 N HA 0.314 5.056 4.740 0.003 0.000 0.295 356 N C -2.805 172.770 175.510 0.107 0.000 1.048 356 N CA -1.642 51.476 53.050 0.114 0.000 0.886 356 N CB 1.456 39.997 38.487 0.090 0.000 1.185 356 N HN 0.206 nan 8.380 nan 0.000 0.487 357 P HA 0.210 nan 4.420 nan 0.000 0.276 357 P C -2.381 174.978 177.300 0.098 0.000 1.243 357 P CA -0.829 62.314 63.100 0.071 0.000 0.768 357 P CB -0.050 31.689 31.700 0.066 0.000 0.856 358 P HA 0.190 nan 4.420 nan 0.000 0.274 358 P C -0.414 177.009 177.300 0.205 0.000 1.231 358 P CA -0.272 62.938 63.100 0.183 0.000 0.790 358 P CB 0.986 32.813 31.700 0.212 0.000 0.951 359 K N 0.989 121.529 120.400 0.233 0.000 2.349 359 K HA 0.440 4.761 4.320 0.003 0.000 0.288 359 K C -0.298 176.459 176.600 0.261 0.000 1.058 359 K CA -0.489 55.919 56.287 0.202 0.000 0.953 359 K CB 0.937 33.531 32.500 0.157 0.000 0.997 359 K HN 0.201 nan 8.250 nan 0.000 0.477 360 V N 2.335 122.386 119.914 0.228 0.000 3.049 360 V HA 0.430 4.552 4.120 0.003 0.000 0.309 360 V C -1.492 174.717 176.094 0.192 0.000 1.148 360 V CA -0.525 61.930 62.300 0.258 0.000 0.990 360 V CB 2.332 34.324 31.823 0.282 0.000 1.039 360 V HN 0.946 nan 8.190 nan 0.000 0.430 361 E N 1.544 121.840 120.200 0.159 0.000 2.388 361 E HA 0.540 4.892 4.350 0.003 0.000 0.280 361 E C -1.298 175.333 176.600 0.051 0.000 1.019 361 E CA -0.449 56.010 56.400 0.098 0.000 0.806 361 E CB 2.271 32.009 29.700 0.063 0.000 1.246 361 E HN 0.862 nan 8.360 nan 0.000 0.443 362 S N 1.230 116.938 115.700 0.013 0.000 2.616 362 S HA 0.743 5.215 4.470 0.003 0.000 0.277 362 S C 0.246 174.821 174.600 -0.041 0.000 1.234 362 S CA -0.482 57.691 58.200 -0.044 0.000 1.028 362 S CB 1.598 64.754 63.200 -0.075 0.000 0.988 362 S HN 0.671 nan 8.310 nan 0.000 0.522 363 A N 1.511 124.266 122.820 -0.107 0.000 2.565 363 A HA 0.309 4.631 4.320 0.003 0.000 0.237 363 A C 0.645 178.276 177.584 0.077 0.000 1.053 363 A CA -0.033 51.959 52.037 -0.076 0.000 0.755 363 A CB -0.702 18.116 19.000 -0.303 0.000 0.980 363 A HN 1.036 nan 8.150 nan 0.000 0.506 364 E N 2.091 122.332 120.200 0.068 0.000 2.534 364 E HA 0.304 4.656 4.350 0.003 0.000 0.264 364 E C 1.170 177.862 176.600 0.152 0.000 0.981 364 E CA 0.942 57.389 56.400 0.078 0.000 0.948 364 E CB -0.027 29.701 29.700 0.047 0.000 0.934 364 E HN 2.013 nan 8.360 nan 0.000 0.459 365 G N 2.390 111.237 108.800 0.078 0.000 2.320 365 G HA2 -0.303 3.658 3.960 0.003 0.000 0.242 365 G HA3 -0.303 3.658 3.960 0.003 0.000 0.242 365 G C 0.062 174.921 174.900 -0.069 0.000 1.033 365 G CA 0.168 45.275 45.100 0.011 0.000 0.620 365 G HN 0.461 nan 8.290 nan 0.000 0.517 366 F N 2.830 122.713 119.950 -0.113 0.000 2.375 366 F HA 0.584 5.113 4.527 0.003 0.000 0.333 366 F C -1.102 174.574 175.800 -0.208 0.000 1.104 366 F CA -2.008 55.886 58.000 -0.175 0.000 1.149 366 F CB 0.815 39.691 39.000 -0.206 0.000 1.190 366 F HN -0.087 nan 8.300 nan 0.000 0.533 367 P HA 0.194 nan 4.420 nan 0.000 0.271 367 P C -0.781 176.328 177.300 -0.318 0.000 1.244 367 P CA -0.139 62.820 63.100 -0.235 0.000 0.793 367 P CB 0.639 32.158 31.700 -0.301 0.000 0.984 368 S N -1.264 114.201 115.700 -0.392 0.000 2.740 368 S HA 0.643 5.115 4.470 0.003 0.000 0.300 368 S C -1.050 173.172 174.600 -0.631 0.000 1.147 368 S CA -0.341 57.605 58.200 -0.424 0.000 0.871 368 S CB 0.531 63.616 63.200 -0.192 0.000 1.173 368 S HN 0.307 nan 8.310 nan 0.000 0.510 376 L N 2.559 123.549 121.223 -0.388 0.000 2.466 376 L HA 0.399 4.741 4.340 0.003 0.000 0.257 376 L C 0.765 177.380 176.870 -0.425 0.000 1.189 376 L CA 0.060 54.676 54.840 -0.374 0.000 0.813 376 L CB 0.199 42.130 42.059 -0.214 0.000 1.118 376 L HN 0.676 nan 8.230 nan 0.000 0.471 377 H N 1.305 120.327 119.070 -0.080 0.000 2.610 377 H HA 0.397 4.955 4.556 0.003 0.000 0.336 377 H C -0.285 175.060 175.328 0.028 0.000 1.087 377 H CA -0.173 55.892 56.048 0.029 0.000 1.405 377 H CB 0.928 30.766 29.762 0.126 0.000 1.460 377 H HN 0.525 nan 8.280 nan 0.000 0.538 378 E N 0.162 120.498 120.200 0.227 0.000 2.407 378 E HA 0.531 4.883 4.350 0.003 0.000 0.279 378 E C 0.061 176.758 176.600 0.161 0.000 1.012 378 E CA -0.878 55.618 56.400 0.161 0.000 0.800 378 E CB 1.092 30.853 29.700 0.101 0.000 1.276 378 E HN 0.365 nan 8.360 nan 0.000 0.452 379 A N 1.644 124.516 122.820 0.086 0.000 1.908 379 A HA -0.130 4.192 4.320 0.003 0.000 0.218 379 A C 1.966 179.595 177.584 0.074 0.000 1.181 379 A CA 2.296 54.352 52.037 0.032 0.000 0.627 379 A CB -1.499 17.484 19.000 -0.028 0.000 0.818 379 A HN 0.741 nan 8.150 nan 0.000 0.445 380 G N -1.715 107.155 108.800 0.117 0.000 2.446 380 G HA2 -0.294 3.668 3.960 0.003 0.000 0.217 380 G HA3 -0.294 3.668 3.960 0.003 0.000 0.217 380 G C 1.588 176.632 174.900 0.241 0.000 1.168 380 G CA 1.365 46.578 45.100 0.188 0.000 0.771 380 G HN 0.616 nan 8.290 nan 0.000 0.551 381 Y N 1.765 122.084 120.300 0.032 0.000 2.200 381 Y HA -0.065 4.487 4.550 0.003 0.000 0.290 381 Y C 2.379 178.263 175.900 -0.026 0.000 1.137 381 Y CA 1.801 59.755 58.100 -0.244 0.000 1.163 381 Y CB -0.241 37.931 38.460 -0.480 0.000 0.988 381 Y HN 0.197 nan 8.280 nan 0.000 0.518 382 D N 0.169 120.557 120.400 -0.019 0.000 2.149 382 D HA -0.185 4.457 4.640 0.003 0.000 0.198 382 D C 2.277 178.529 176.300 -0.079 0.000 0.990 382 D CA 1.579 55.515 54.000 -0.107 0.000 0.839 382 D CB -0.511 40.276 40.800 -0.021 0.000 0.948 382 D HN 0.482 nan 8.370 nan 0.000 0.460 383 A N -0.276 122.560 122.820 0.027 0.000 1.902 383 A HA -0.208 4.113 4.320 0.003 0.000 0.217 383 A C 2.177 179.866 177.584 0.175 0.000 1.181 383 A CA 1.348 53.443 52.037 0.096 0.000 0.623 383 A CB -1.047 18.047 19.000 0.156 0.000 0.818 383 A HN 0.402 nan 8.150 nan 0.000 0.443 384 Y N 0.509 120.840 120.300 0.051 0.000 2.145 384 Y HA -0.206 4.346 4.550 0.003 0.000 0.286 384 Y C 2.034 177.955 175.900 0.036 0.000 1.145 384 Y CA 1.799 59.975 58.100 0.127 0.000 1.148 384 Y CB -0.127 38.372 38.460 0.066 0.000 0.981 384 Y HN 0.225 nan 8.280 nan 0.000 0.507 385 I N -0.032 120.413 120.570 -0.208 0.000 2.226 385 I HA -0.276 3.896 4.170 0.003 0.000 0.245 385 I C 2.248 178.217 176.117 -0.246 0.000 1.100 385 I CA 1.869 62.966 61.300 -0.338 0.000 1.374 385 I CB -1.665 36.047 38.000 -0.480 0.000 1.057 385 I HN 0.287 nan 8.210 nan 0.000 0.413 386 T N 0.891 115.341 114.554 -0.174 0.000 2.665 386 T HA -0.170 4.182 4.350 0.003 0.000 0.268 386 T C 1.913 176.538 174.700 -0.125 0.000 1.035 386 T CA 1.707 63.734 62.100 -0.123 0.000 1.151 386 T CB -0.770 68.065 68.868 -0.056 0.000 0.862 386 T HN 0.544 nan 8.240 nan 0.000 0.438 387 G N 1.102 109.833 108.800 -0.115 0.000 2.422 387 G HA2 -0.113 3.849 3.960 0.003 0.000 0.218 387 G HA3 -0.113 3.849 3.960 0.003 0.000 0.218 387 G C 1.504 176.176 174.900 -0.380 0.000 1.146 387 G CA 0.413 45.314 45.100 -0.331 0.000 0.769 387 G HN 0.451 nan 8.290 nan 0.000 0.547 388 L N 0.056 121.110 121.223 -0.282 0.000 2.083 388 L HA -0.116 4.225 4.340 0.003 0.000 0.209 388 L C 3.027 179.759 176.870 -0.231 0.000 1.083 388 L CA 0.666 55.360 54.840 -0.243 0.000 0.752 388 L CB -0.555 41.349 42.059 -0.260 0.000 0.899 388 L HN 0.263 nan 8.230 nan 0.000 0.433 389 C N -0.575 118.589 119.300 -0.227 0.000 2.432 389 C HA -0.209 4.253 4.460 0.003 0.000 0.277 389 C C 2.705 177.529 174.990 -0.277 0.000 1.249 389 C CA 0.497 59.366 59.018 -0.248 0.000 1.725 389 C CB -0.851 26.759 27.740 -0.215 0.000 2.028 389 C HN 0.562 nan 8.230 nan 0.000 0.477 390 F N 1.912 121.637 119.950 -0.375 0.000 2.046 390 F HA -0.154 4.374 4.527 0.003 0.000 0.297 390 F C 2.113 177.676 175.800 -0.396 0.000 1.123 390 F CA 1.673 59.415 58.000 -0.431 0.000 1.199 390 F CB -0.756 37.934 39.000 -0.516 0.000 0.972 390 F HN 0.161 nan 8.300 nan 0.000 0.474 391 I N -0.327 119.893 120.570 -0.583 0.000 2.145 391 I HA -0.402 3.770 4.170 0.003 0.000 0.244 391 I C 2.764 178.639 176.117 -0.403 0.000 1.075 391 I CA 1.871 62.835 61.300 -0.559 0.000 1.332 391 I CB -0.898 36.896 38.000 -0.342 0.000 1.033 391 I HN 0.260 nan 8.210 nan 0.000 0.410 392 S N -0.039 115.488 115.700 -0.288 0.000 2.402 392 S HA -0.121 4.351 4.470 0.003 0.000 0.229 392 S C 2.035 176.584 174.600 -0.085 0.000 1.021 392 S CA 1.233 59.344 58.200 -0.149 0.000 0.974 392 S CB -0.087 63.008 63.200 -0.175 0.000 0.800 392 S HN 0.274 nan 8.310 nan 0.000 0.484 393 M N 0.504 119.945 119.600 -0.264 0.000 2.123 393 M HA 0.001 4.483 4.480 0.003 0.000 0.263 393 M C 2.459 178.775 176.300 0.027 0.000 1.069 393 M CA 1.270 56.520 55.300 -0.083 0.000 1.133 393 M CB -0.535 31.665 32.600 -0.667 0.000 1.356 393 M HN 0.421 nan 8.290 nan 0.000 0.415 394 A N 1.282 123.839 122.820 -0.439 0.000 1.869 394 A HA -0.236 4.086 4.320 0.003 0.000 0.218 394 A C 1.789 179.259 177.584 -0.191 0.000 1.203 394 A CA 2.312 54.086 52.037 -0.439 0.000 0.638 394 A CB -1.084 17.380 19.000 -0.893 0.000 0.831 394 A HN 0.498 nan 8.150 nan 0.000 0.450 395 N N -1.631 116.966 118.700 -0.171 0.000 2.289 395 N HA -0.160 4.582 4.740 0.003 0.000 0.184 395 N C 1.432 176.943 175.510 0.002 0.000 1.016 395 N CA 1.515 54.513 53.050 -0.087 0.000 0.872 395 N CB -0.625 37.844 38.487 -0.030 0.000 0.973 395 N HN 0.693 nan 8.380 nan 0.000 0.433 396 Y N 1.710 121.995 120.300 -0.026 0.000 2.145 396 Y HA -0.064 4.488 4.550 0.003 0.000 0.286 396 Y C 2.056 177.849 175.900 -0.179 0.000 1.145 396 Y CA 1.203 59.261 58.100 -0.069 0.000 1.148 396 Y CB -0.499 38.059 38.460 0.163 0.000 0.981 396 Y HN -0.034 nan 8.280 nan 0.000 0.507 397 L N -0.436 120.709 121.223 -0.130 0.000 2.043 397 L HA -0.245 4.096 4.340 0.003 0.000 0.212 397 L C 2.678 179.434 176.870 -0.190 0.000 1.075 397 L CA 1.478 56.218 54.840 -0.167 0.000 0.752 397 L CB -1.436 40.654 42.059 0.052 0.000 0.891 397 L HN 0.437 nan 8.230 nan 0.000 0.432 398 G N -0.124 108.580 108.800 -0.161 0.000 2.462 398 G HA2 -0.313 3.649 3.960 0.003 0.000 0.220 398 G HA3 -0.313 3.649 3.960 0.003 0.000 0.220 398 G C 1.760 176.540 174.900 -0.200 0.000 1.121 398 G CA 1.048 46.065 45.100 -0.139 0.000 0.758 398 G HN 0.540 nan 8.290 nan 0.000 0.559 399 S N 0.153 115.632 115.700 -0.369 0.000 2.419 399 S HA -0.043 4.429 4.470 0.003 0.000 0.235 399 S C 1.888 176.226 174.600 -0.438 0.000 1.019 399 S CA 0.837 58.768 58.200 -0.447 0.000 0.982 399 S CB -0.593 62.237 63.200 -0.618 0.000 0.789 399 S HN 0.361 nan 8.310 nan 0.000 0.490 400 F N 1.435 121.231 119.950 -0.256 0.000 2.797 400 F HA 0.412 4.941 4.527 0.003 0.000 0.302 400 F C 0.949 176.671 175.800 -0.130 0.000 1.130 400 F CA -0.575 57.303 58.000 -0.203 0.000 1.387 400 F CB -0.064 38.790 39.000 -0.244 0.000 1.107 400 F HN 0.104 nan 8.300 nan 0.000 0.577 401 L N -0.674 120.566 121.223 0.030 0.000 2.469 401 L HA 0.300 4.642 4.340 0.003 0.000 0.253 401 L C 0.574 177.447 176.870 0.005 0.000 1.143 401 L CA -0.522 54.325 54.840 0.013 0.000 0.804 401 L CB 1.021 43.075 42.059 -0.007 0.000 1.214 401 L HN -0.228 nan 8.230 nan 0.000 0.476 402 S N 1.448 117.149 115.700 0.002 0.000 2.664 402 S HA 0.504 4.976 4.470 0.003 0.000 0.262 402 S C -1.966 172.633 174.600 -0.001 0.000 1.229 402 S CA -1.179 57.021 58.200 -0.000 0.000 1.151 402 S CB 0.443 63.643 63.200 -0.000 0.000 1.054 402 S HN 0.468 nan 8.310 nan 0.000 0.483 403 P HA 0.499 nan 4.420 nan 0.000 0.276 403 P C -3.018 174.277 177.300 -0.009 0.000 1.252 403 P CA -1.695 61.403 63.100 -0.003 0.000 0.802 403 P CB -0.197 31.503 31.700 0.000 0.000 1.035 404 P HA 0.147 nan 4.420 nan 0.000 0.271 404 P C -0.542 176.743 177.300 -0.025 0.000 1.226 404 P CA 0.138 63.215 63.100 -0.039 0.000 0.765 404 P CB 0.553 32.218 31.700 -0.059 0.000 0.835 405 K N 3.287 123.670 120.400 -0.029 0.000 2.248 405 K HA 0.193 4.515 4.320 0.003 0.000 0.281 405 K C 1.125 177.722 176.600 -0.006 0.000 1.054 405 K CA -0.727 55.558 56.287 -0.003 0.000 0.903 405 K CB 0.731 33.231 32.500 -0.001 0.000 1.077 405 K HN 0.243 nan 8.250 nan 0.000 0.474 406 I N 1.469 122.060 120.570 0.034 0.000 2.394 406 I HA -0.179 3.993 4.170 0.003 0.000 0.251 406 I C 1.052 177.221 176.117 0.087 0.000 1.136 406 I CA 1.275 62.608 61.300 0.055 0.000 1.425 406 I CB -0.426 37.623 38.000 0.081 0.000 1.079 406 I HN 0.565 nan 8.210 nan 0.000 0.425 407 H N 0.623 119.685 119.070 -0.014 0.000 2.547 407 H HA 0.543 5.101 4.556 0.003 0.000 0.342 407 H C -1.372 173.901 175.328 -0.091 0.000 1.048 407 H CA -0.581 55.425 56.048 -0.070 0.000 1.204 407 H CB 1.847 31.535 29.762 -0.124 0.000 1.493 407 H HN -0.226 nan 8.280 nan 0.000 0.511 408 V N 3.857 123.354 119.914 -0.694 0.000 2.555 408 V HA 0.156 4.278 4.120 0.003 0.000 0.302 408 V C 0.537 176.279 176.094 -0.586 0.000 1.038 408 V CA -0.649 61.378 62.300 -0.455 0.000 0.887 408 V CB 1.738 33.406 31.823 -0.257 0.000 0.991 408 V HN 0.836 nan 8.190 nan 0.000 0.434 409 S N 2.858 118.423 115.700 -0.225 0.000 2.603 409 S HA 0.463 4.935 4.470 0.003 0.000 0.268 409 S C 1.333 175.969 174.600 0.060 0.000 1.317 409 S CA 0.250 58.441 58.200 -0.014 0.000 1.012 409 S CB 1.481 64.746 63.200 0.108 0.000 0.926 409 S HN 0.999 nan 8.310 nan 0.000 0.539 410 A N 3.351 126.297 122.820 0.210 0.000 2.067 410 A HA 0.078 4.400 4.320 0.003 0.000 0.217 410 A C 1.989 179.723 177.584 0.251 0.000 1.156 410 A CA 0.665 52.866 52.037 0.272 0.000 0.683 410 A CB -0.290 18.874 19.000 0.274 0.000 0.808 410 A HN 0.890 nan 8.150 nan 0.000 0.455 411 R N 0.100 120.717 120.500 0.195 0.000 2.276 411 R HA 0.087 4.429 4.340 0.003 0.000 0.203 411 R C 1.013 177.362 176.300 0.081 0.000 1.017 411 R CA 0.430 56.620 56.100 0.151 0.000 1.010 411 R CB -0.223 30.157 30.300 0.133 0.000 0.900 411 R HN 0.375 nan 8.270 nan 0.000 0.469 412 S N 1.604 117.338 115.700 0.058 0.000 2.559 412 S HA -0.064 4.408 4.470 0.003 0.000 0.282 412 S C 1.393 175.970 174.600 -0.037 0.000 1.336 412 S CA -0.080 58.125 58.200 0.008 0.000 1.037 412 S CB 0.662 63.855 63.200 -0.012 0.000 0.853 412 S HN 0.295 nan 8.310 nan 0.000 0.523 413 K N 4.062 124.436 120.400 -0.044 0.000 2.400 413 K HA 0.073 4.395 4.320 0.003 0.000 0.194 413 K C 1.696 178.249 176.600 -0.079 0.000 1.033 413 K CA 0.796 57.034 56.287 -0.082 0.000 1.021 413 K CB -0.481 31.987 32.500 -0.054 0.000 0.808 413 K HN 0.673 nan 8.250 nan 0.000 0.505 414 L N 0.778 121.984 121.223 -0.028 0.000 2.265 414 L HA -0.009 4.333 4.340 0.003 0.000 0.215 414 L C 2.236 179.187 176.870 0.134 0.000 1.117 414 L CA 0.919 55.781 54.840 0.036 0.000 0.782 414 L CB -0.312 41.775 42.059 0.047 0.000 0.914 414 L HN 0.069 nan 8.230 nan 0.000 0.441 415 I N -1.163 119.436 120.570 0.048 0.000 3.427 415 I HA -0.103 4.069 4.170 0.003 0.000 0.288 415 I C 2.199 178.211 176.117 -0.174 0.000 1.249 415 I CA 0.322 61.703 61.300 0.135 0.000 1.421 415 I CB 0.095 38.158 38.000 0.105 0.000 1.086 415 I HN 0.220 nan 8.210 nan 0.000 0.448 416 E N 1.590 121.501 120.200 -0.482 0.000 2.077 416 E HA -0.188 4.163 4.350 0.003 0.000 0.193 416 E C -0.669 175.732 176.600 -0.333 0.000 0.989 416 E CA 1.254 57.213 56.400 -0.736 0.000 0.800 416 E CB -0.743 28.695 29.700 -0.437 0.000 0.746 416 E HN 0.355 nan 8.360 nan 0.000 0.452 417 P HA -0.195 nan 4.420 nan 0.000 0.218 417 P C 0.475 177.574 177.300 -0.334 0.000 1.147 417 P CA 1.410 64.299 63.100 -0.350 0.000 0.827 417 P CB -0.177 31.178 31.700 -0.575 0.000 0.778 418 F N -2.688 117.290 119.950 0.046 0.000 2.693 418 F HA 0.258 4.787 4.527 0.003 0.000 0.303 418 F C 1.226 177.182 175.800 0.261 0.000 1.097 418 F CA -0.421 57.661 58.000 0.138 0.000 1.330 418 F CB -0.450 38.640 39.000 0.151 0.000 1.067 418 F HN -0.208 nan 8.300 nan 0.000 0.565 419 F N 1.354 121.381 119.950 0.129 0.000 2.385 419 F HA 0.208 4.737 4.527 0.003 0.000 0.336 419 F C 0.947 176.769 175.800 0.036 0.000 1.100 419 F CA -0.886 57.152 58.000 0.063 0.000 1.116 419 F CB 0.631 39.656 39.000 0.042 0.000 1.166 419 F HN 0.050 nan 8.300 nan 0.000 0.511 420 N N 1.700 120.481 118.700 0.134 0.000 2.741 420 N HA -0.206 4.536 4.740 0.003 0.000 0.251 420 N C -0.865 174.689 175.510 0.072 0.000 1.112 420 N CA 0.766 53.857 53.050 0.067 0.000 0.750 420 N CB -0.918 37.614 38.487 0.075 0.000 1.119 420 N HN 0.556 nan 8.380 nan 0.000 0.561 421 K N 0.634 121.089 120.400 0.091 0.000 2.263 421 K HA 0.448 4.770 4.320 0.003 0.000 0.272 421 K C -0.306 176.345 176.600 0.084 0.000 1.033 421 K CA -0.570 55.770 56.287 0.088 0.000 0.884 421 K CB 1.640 34.205 32.500 0.110 0.000 1.107 421 K HN -0.065 nan 8.250 nan 0.000 0.460 422 L N 2.630 123.903 121.223 0.084 0.000 2.322 422 L HA 0.499 4.841 4.340 0.003 0.000 0.269 422 L C -1.129 175.829 176.870 0.147 0.000 1.012 422 L CA -0.718 54.185 54.840 0.106 0.000 0.815 422 L CB 1.198 43.318 42.059 0.101 0.000 1.295 422 L HN 0.477 nan 8.230 nan 0.000 0.438 423 F N 2.812 122.771 119.950 0.016 0.000 2.332 423 F HA 0.334 4.863 4.527 0.003 0.000 0.368 423 F C 0.020 175.832 175.800 0.020 0.000 1.110 423 F CA -0.346 57.660 58.000 0.011 0.000 1.087 423 F CB 0.890 39.883 39.000 -0.011 0.000 1.235 423 F HN 0.345 nan 8.300 nan 0.000 0.470 424 L N 4.886 125.923 121.223 -0.310 0.000 2.334 424 L HA 0.208 4.550 4.340 0.003 0.000 0.195 424 L C 1.392 178.015 176.870 -0.411 0.000 1.281 424 L CA 1.224 55.937 54.840 -0.211 0.000 1.004 424 L CB -0.267 41.722 42.059 -0.116 0.000 1.119 424 L HN 0.505 nan 8.230 nan 0.000 0.575 425 M N -1.012 118.320 119.600 -0.446 0.000 2.382 425 M HA 0.229 4.711 4.480 0.003 0.000 0.247 425 M C 0.215 176.121 176.300 -0.657 0.000 1.104 425 M CA 0.260 55.320 55.300 -0.399 0.000 1.030 425 M CB -0.126 32.373 32.600 -0.167 0.000 1.424 425 M HN 0.232 nan 8.290 nan 0.000 0.486 426 R N -1.422 118.488 120.500 -0.983 0.000 2.826 426 R HA 0.522 4.864 4.340 0.003 0.000 0.269 426 R C -1.428 174.472 176.300 -0.666 0.000 1.031 426 R CA -0.532 55.099 56.100 -0.780 0.000 0.900 426 R CB 1.125 31.271 30.300 -0.257 0.000 1.318 426 R HN -0.153 nan 8.270 nan 0.000 0.447 427 V N 2.365 122.199 119.914 -0.133 0.000 2.540 427 V HA 0.255 4.377 4.120 0.003 0.000 0.297 427 V C 0.446 176.515 176.094 -0.041 0.000 1.024 427 V CA 0.649 62.965 62.300 0.026 0.000 1.105 427 V CB 0.452 32.344 31.823 0.116 0.000 0.938 427 V HN 0.652 nan 8.190 nan 0.000 0.482 428 M N 4.448 124.037 119.600 -0.019 0.000 2.327 428 M HA 0.483 4.965 4.480 0.003 0.000 0.298 428 M C -1.146 175.165 176.300 0.018 0.000 1.065 428 M CA -0.557 54.731 55.300 -0.020 0.000 0.916 428 M CB 1.804 34.381 32.600 -0.039 0.000 1.630 428 M HN 0.658 nan 8.290 nan 0.000 0.442 429 D N 4.033 124.441 120.400 0.013 0.000 2.264 429 D HA 0.624 5.265 4.640 0.003 0.000 0.249 429 D C -0.631 175.680 176.300 0.018 0.000 1.070 429 D CA 0.046 54.060 54.000 0.022 0.000 0.912 429 D CB 1.682 42.491 40.800 0.015 0.000 1.193 429 D HN 0.467 nan 8.370 nan 0.000 0.427 430 I N 0.000 120.582 120.570 0.021 0.000 2.984 430 I HA 0.000 4.172 4.170 0.003 0.000 0.288 430 I CA 0.000 61.303 61.300 0.004 0.000 1.566 430 I CB 0.000 38.006 38.000 0.010 0.000 1.214 430 I HN 0.000 nan 8.210 nan 0.000 0.494