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 1osm_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK LDLYGKIDGL HYFSDDXXXX XKDVDGDQTY MRLGVKGETQ DATA SEQUENCE INDQLTGYGQ WEYNVQANNT ESSSXXDQAW TRLAFAGLKF GDAGSFDYGR DATA SEQUENCE NYGVVYDVTS WTDVLPEFGG DTYGSDNFLQ SRANGVATYR NSDFFGLVDG DATA SEQUENCE LNFALQYQGK NGGRGALKQN GDGFGTSVTY IFDGISAGFA YANSKRTDDQ DATA SEQUENCE NQLLLGEGDH AETYTGGLKY DANNIYLATQ YTQTYNATRA GSXXXXXLGF DATA SEQUENCE ANKAQNFEVA AQYQFDFGLR PSVAYLQSKG KDLNGYGDQD ILKYVDVGAT DATA SEQUENCE YYFNKNMSTY VDYKINLLDD NRSAGISTDD VVALGLVYQF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.673 177.584 0.149 0.000 1.274 1 A CA 0.000 52.142 52.037 0.175 0.000 0.836 1 A CB 0.000 19.143 19.000 0.238 0.000 0.831 2 E N 2.701 122.962 120.200 0.102 0.000 2.129 2 E HA 0.404 4.745 4.350 -0.015 0.000 0.283 2 E C 0.601 177.262 176.600 0.102 0.000 1.080 2 E CA -0.191 56.266 56.400 0.096 0.000 0.867 2 E CB 0.218 29.955 29.700 0.062 0.000 1.056 2 E HN 0.689 nan 8.360 nan 0.000 0.404 3 I N 2.275 122.925 120.570 0.133 0.000 4.018 3 I HA 0.335 4.496 4.170 -0.015 0.000 0.337 3 I C -0.638 175.597 176.117 0.197 0.000 1.327 3 I CA -0.496 60.886 61.300 0.136 0.000 1.100 3 I CB 0.297 38.374 38.000 0.129 0.000 1.025 3 I HN 0.354 nan 8.210 nan 0.000 0.396 4 Y N 1.785 122.107 120.300 0.036 0.000 2.436 4 Y HA 0.551 5.106 4.550 0.008 0.000 0.327 4 Y C -1.861 174.054 175.900 0.025 0.000 1.138 4 Y CA -1.039 57.077 58.100 0.027 0.000 1.042 4 Y CB 1.315 39.791 38.460 0.027 0.000 1.302 4 Y HN 0.125 nan 8.280 nan 0.000 0.439 5 N N 5.557 124.010 118.700 -0.413 0.000 2.616 5 N HA 0.347 5.078 4.740 -0.015 0.000 0.281 5 N C -2.238 173.044 175.510 -0.380 0.000 1.145 5 N CA -0.456 52.451 53.050 -0.238 0.000 0.919 5 N CB 1.602 40.033 38.487 -0.093 0.000 1.509 5 N HN 0.795 nan 8.380 nan 0.000 0.537 6 K N 2.906 123.122 120.400 -0.308 0.000 2.663 6 K HA 0.187 4.498 4.320 -0.015 0.000 0.267 6 K C -1.496 175.070 176.600 -0.057 0.000 1.004 6 K CA -0.304 55.843 56.287 -0.233 0.000 0.947 6 K CB 0.499 32.745 32.500 -0.424 0.000 1.372 6 K HN 0.333 nan 8.250 nan 0.000 0.411 7 D N 2.965 123.353 120.400 -0.019 0.000 2.800 7 D HA -0.173 4.458 4.640 -0.015 0.000 0.232 7 D C 0.686 177.014 176.300 0.046 0.000 1.137 7 D CA 2.244 56.259 54.000 0.024 0.000 0.718 7 D CB -1.209 39.618 40.800 0.045 0.000 1.084 7 D HN 1.216 nan 8.370 nan 0.000 0.432 8 G N -0.437 108.386 108.800 0.039 0.000 2.199 8 G HA2 -0.322 3.629 3.960 -0.015 0.000 0.254 8 G HA3 -0.322 3.629 3.960 -0.015 0.000 0.254 8 G C 0.131 175.075 174.900 0.073 0.000 0.982 8 G CA 0.337 45.467 45.100 0.049 0.000 0.632 8 G HN 0.538 nan 8.290 nan 0.000 0.529 9 N N 0.528 119.294 118.700 0.110 0.000 2.314 9 N HA 0.577 5.308 4.740 -0.015 0.000 0.304 9 N C -0.557 175.078 175.510 0.209 0.000 1.073 9 N CA -0.114 53.030 53.050 0.156 0.000 0.822 9 N CB 1.460 40.062 38.487 0.192 0.000 1.280 9 N HN 0.630 nan 8.380 nan 0.000 0.489 10 K N 2.304 122.814 120.400 0.184 0.000 2.502 10 K HA 0.545 4.856 4.320 -0.015 0.000 0.257 10 K C -1.601 175.108 176.600 0.182 0.000 0.938 10 K CA -0.792 55.616 56.287 0.202 0.000 0.819 10 K CB 1.873 34.436 32.500 0.106 0.000 1.333 10 K HN 0.306 nan 8.250 nan 0.000 0.434 11 L N 1.196 122.544 121.223 0.209 0.000 2.333 11 L HA 0.501 4.832 4.340 -0.015 0.000 0.263 11 L C -1.506 175.452 176.870 0.147 0.000 1.014 11 L CA -0.888 54.043 54.840 0.153 0.000 0.820 11 L CB 2.521 44.656 42.059 0.128 0.000 1.352 11 L HN 0.876 nan 8.230 nan 0.000 0.421 12 D N 1.582 122.072 120.400 0.150 0.000 2.788 12 D HA 0.433 5.064 4.640 -0.015 0.000 0.247 12 D C -1.481 174.973 176.300 0.256 0.000 1.236 12 D CA -0.247 53.861 54.000 0.180 0.000 0.898 12 D CB 2.279 43.165 40.800 0.143 0.000 1.401 12 D HN 0.084 nan 8.370 nan 0.000 0.549 13 L N 5.248 126.630 121.223 0.265 0.000 2.294 13 L HA 0.546 4.877 4.340 -0.015 0.000 0.283 13 L C -1.531 175.587 176.870 0.414 0.000 1.015 13 L CA -0.427 54.585 54.840 0.287 0.000 0.831 13 L CB 0.169 42.363 42.059 0.226 0.000 1.217 13 L HN 0.392 nan 8.230 nan 0.000 0.420 14 Y N 3.312 123.689 120.300 0.129 0.000 2.665 14 Y HA 1.039 5.578 4.550 -0.019 0.000 0.336 14 Y C 0.073 175.649 175.900 -0.539 0.000 1.085 14 Y CA -0.758 57.237 58.100 -0.174 0.000 1.096 14 Y CB 1.298 39.647 38.460 -0.186 0.000 1.301 14 Y HN 0.792 nan 8.280 nan 0.000 0.493 15 G N 0.538 108.698 108.800 -1.066 0.000 2.352 15 G HA2 0.459 4.410 3.960 -0.015 0.000 0.283 15 G HA3 0.459 4.410 3.960 -0.015 0.000 0.283 15 G C -2.159 172.200 174.900 -0.903 0.000 1.308 15 G CA -0.669 43.879 45.100 -0.921 0.000 0.892 15 G HN 1.148 nan 8.290 nan 0.000 0.504 16 K N -1.478 118.656 120.400 -0.443 0.000 2.575 16 K HA 0.726 5.037 4.320 -0.015 0.000 0.279 16 K C -1.699 174.817 176.600 -0.140 0.000 0.969 16 K CA -1.083 55.051 56.287 -0.254 0.000 0.868 16 K CB 1.904 34.264 32.500 -0.233 0.000 1.457 16 K HN 0.563 nan 8.250 nan 0.000 0.426 17 I N 1.688 122.237 120.570 -0.036 0.000 2.420 17 I HA 0.205 4.366 4.170 -0.015 0.000 0.282 17 I C -1.181 174.885 176.117 -0.086 0.000 1.019 17 I CA -0.647 60.620 61.300 -0.056 0.000 1.130 17 I CB 1.648 39.710 38.000 0.103 0.000 1.262 17 I HN 0.586 nan 8.210 nan 0.000 0.454 18 D N 5.463 125.700 120.400 -0.272 0.000 2.349 18 D HA 0.333 4.964 4.640 -0.015 0.000 0.232 18 D C 0.130 176.398 176.300 -0.054 0.000 1.071 18 D CA -0.194 53.715 54.000 -0.153 0.000 0.832 18 D CB 2.129 42.752 40.800 -0.295 0.000 1.086 18 D HN 0.641 nan 8.370 nan 0.000 0.504 19 G N 4.295 113.108 108.800 0.022 0.000 2.546 19 G HA2 0.419 4.370 3.960 -0.015 0.000 0.320 19 G HA3 0.419 4.370 3.960 -0.015 0.000 0.320 19 G C -0.240 174.685 174.900 0.041 0.000 0.984 19 G CA -0.381 44.734 45.100 0.025 0.000 1.183 19 G HN 0.440 nan 8.290 nan 0.000 0.443 20 L N 1.956 123.217 121.223 0.063 0.000 2.331 20 L HA 0.619 4.950 4.340 -0.015 0.000 0.275 20 L C -0.834 176.048 176.870 0.021 0.000 1.022 20 L CA -1.049 53.829 54.840 0.063 0.000 0.812 20 L CB 2.406 44.524 42.059 0.098 0.000 1.257 20 L HN 0.636 nan 8.230 nan 0.000 0.435 21 H N 1.893 120.936 119.070 -0.045 0.000 2.856 21 H HA 0.446 4.993 4.556 -0.015 0.000 0.355 21 H C -1.581 173.727 175.328 -0.033 0.000 1.079 21 H CA -0.399 55.562 56.048 -0.146 0.000 1.240 21 H CB 1.486 31.100 29.762 -0.246 0.000 1.701 21 H HN 0.273 nan 8.280 nan 0.000 0.527 22 Y N 3.839 123.870 120.300 -0.450 0.000 2.409 22 Y HA 0.373 4.914 4.550 -0.015 0.000 0.339 22 Y C -0.920 174.791 175.900 -0.314 0.000 1.033 22 Y CA -1.286 56.685 58.100 -0.214 0.000 1.094 22 Y CB 0.916 39.320 38.460 -0.094 0.000 1.210 22 Y HN 0.509 nan 8.280 nan 0.000 0.456 23 F N 1.474 121.595 119.950 0.286 0.000 2.460 23 F HA 0.557 5.076 4.527 -0.015 0.000 0.341 23 F C 0.135 176.004 175.800 0.115 0.000 1.130 23 F CA -0.478 57.639 58.000 0.195 0.000 0.962 23 F CB 1.955 41.045 39.000 0.152 0.000 1.171 23 F HN 0.296 nan 8.300 nan 0.000 0.436 24 S N 1.461 117.310 115.700 0.248 0.000 2.565 24 S HA 0.298 4.759 4.470 -0.015 0.000 0.269 24 S C -0.200 174.462 174.600 0.104 0.000 1.153 24 S CA -0.671 57.612 58.200 0.139 0.000 0.835 24 S CB 1.444 64.689 63.200 0.075 0.000 1.122 24 S HN 0.538 nan 8.310 nan 0.000 0.462 25 D N 1.407 121.848 120.400 0.068 0.000 2.317 25 D HA 0.088 4.719 4.640 -0.015 0.000 0.211 25 D C 0.460 176.780 176.300 0.033 0.000 0.966 25 D CA 0.686 54.715 54.000 0.050 0.000 0.876 25 D CB 0.065 40.887 40.800 0.036 0.000 0.927 25 D HN 0.578 nan 8.370 nan 0.000 0.519 33 D N -0.049 120.354 120.400 0.005 0.000 2.339 33 D HA 0.006 4.637 4.640 -0.015 0.000 0.217 33 D C 1.118 177.423 176.300 0.009 0.000 1.050 33 D CA 0.797 54.796 54.000 -0.002 0.000 0.856 33 D CB 0.595 41.387 40.800 -0.012 0.000 0.922 33 D HN 0.030 nan 8.370 nan 0.000 0.518 34 V N -3.566 116.371 119.914 0.038 0.000 3.497 34 V HA 0.243 4.354 4.120 -0.015 0.000 0.272 34 V C 0.343 176.518 176.094 0.135 0.000 1.474 34 V CA -0.296 62.068 62.300 0.106 0.000 1.025 34 V CB -0.426 31.490 31.823 0.154 0.000 0.820 34 V HN -0.012 nan 8.190 nan 0.000 0.437 35 D N 1.096 121.540 120.400 0.074 0.000 2.414 35 D HA 0.483 5.114 4.640 -0.015 0.000 0.242 35 D C 0.597 176.862 176.300 -0.058 0.000 1.129 35 D CA 2.309 56.341 54.000 0.053 0.000 0.885 35 D CB 0.872 41.710 40.800 0.063 0.000 1.198 35 D HN 0.899 nan 8.370 nan 0.000 0.437 36 G N 2.642 111.322 108.800 -0.200 0.000 2.409 36 G HA2 -0.078 3.873 3.960 -0.015 0.000 0.421 36 G HA3 -0.078 3.873 3.960 -0.015 0.000 0.421 36 G C -0.829 173.608 174.900 -0.772 0.000 1.259 36 G CA -0.412 44.442 45.100 -0.410 0.000 1.011 36 G HN 0.735 nan 8.290 nan 0.000 0.497 37 D N 0.063 120.139 120.400 -0.540 0.000 2.443 37 D HA 0.447 5.079 4.640 -0.015 0.000 0.239 37 D C 1.097 177.193 176.300 -0.339 0.000 1.136 37 D CA 0.506 54.266 54.000 -0.399 0.000 0.879 37 D CB 0.677 41.386 40.800 -0.151 0.000 1.195 37 D HN 0.371 nan 8.370 nan 0.000 0.443 38 Q N 1.537 121.160 119.800 -0.294 0.000 2.073 38 Q HA 0.085 4.416 4.340 -0.015 0.000 0.215 38 Q C -0.296 175.664 176.000 -0.066 0.000 0.776 38 Q CA -0.128 55.505 55.803 -0.284 0.000 1.008 38 Q CB 0.420 28.808 28.738 -0.585 0.000 1.196 38 Q HN 0.463 nan 8.270 nan 0.000 0.458 39 T N 3.002 117.550 114.554 -0.010 0.000 2.891 39 T HA 0.056 4.397 4.350 -0.015 0.000 0.296 39 T C -0.123 174.660 174.700 0.138 0.000 1.025 39 T CA 0.875 63.015 62.100 0.066 0.000 1.149 39 T CB -0.231 68.640 68.868 0.006 0.000 1.007 39 T HN 0.214 nan 8.240 nan 0.000 0.528 40 Y N 0.778 121.032 120.300 -0.077 0.000 2.896 40 Y HA 0.844 5.386 4.550 -0.014 0.000 0.317 40 Y C -0.970 174.878 175.900 -0.088 0.000 1.444 40 Y CA -2.115 55.920 58.100 -0.109 0.000 1.084 40 Y CB 1.504 39.881 38.460 -0.139 0.000 1.382 40 Y HN 0.538 nan 8.280 nan 0.000 0.471 41 M N 1.968 121.371 119.600 -0.329 0.000 2.426 41 M HA 0.479 4.950 4.480 -0.015 0.000 0.289 41 M C -2.394 173.776 176.300 -0.217 0.000 1.168 41 M CA -0.400 54.694 55.300 -0.344 0.000 0.933 41 M CB 2.613 35.109 32.600 -0.174 0.000 1.750 41 M HN 1.006 nan 8.290 nan 0.000 0.494 42 R N 2.732 123.101 120.500 -0.218 0.000 2.711 42 R HA 0.818 5.149 4.340 -0.015 0.000 0.284 42 R C -1.505 174.648 176.300 -0.245 0.000 0.968 42 R CA -0.991 54.982 56.100 -0.212 0.000 0.924 42 R CB 2.477 32.670 30.300 -0.178 0.000 1.162 42 R HN 0.652 nan 8.270 nan 0.000 0.465 43 L N 0.270 121.313 121.223 -0.300 0.000 2.408 43 L HA 0.772 5.103 4.340 -0.015 0.000 0.268 43 L C -0.703 175.808 176.870 -0.599 0.000 0.986 43 L CA -0.105 54.544 54.840 -0.318 0.000 0.820 43 L CB 2.307 44.294 42.059 -0.119 0.000 1.303 43 L HN 0.799 nan 8.230 nan 0.000 0.411 44 G N 2.711 111.055 108.800 -0.760 0.000 2.692 44 G HA2 0.677 4.628 3.960 -0.015 0.000 0.291 44 G HA3 0.677 4.628 3.960 -0.015 0.000 0.291 44 G C -2.200 172.485 174.900 -0.359 0.000 1.423 44 G CA -0.558 44.027 45.100 -0.857 0.000 0.843 44 G HN 0.520 nan 8.290 nan 0.000 0.486 45 V N 0.230 120.215 119.914 0.119 0.000 2.760 45 V HA 0.649 4.760 4.120 -0.015 0.000 0.309 45 V C -0.699 175.577 176.094 0.303 0.000 1.077 45 V CA -0.845 61.617 62.300 0.271 0.000 0.910 45 V CB 2.242 34.221 31.823 0.261 0.000 1.008 45 V HN 0.753 nan 8.190 nan 0.000 0.424 46 K N 2.343 122.889 120.400 0.243 0.000 2.507 46 K HA 0.740 5.051 4.320 -0.015 0.000 0.251 46 K C -0.240 176.421 176.600 0.102 0.000 0.943 46 K CA -0.433 55.939 56.287 0.141 0.000 0.794 46 K CB 2.447 34.999 32.500 0.088 0.000 1.188 46 K HN 0.895 nan 8.250 nan 0.000 0.428 47 G N 1.260 110.109 108.800 0.082 0.000 2.537 47 G HA2 0.603 4.554 3.960 -0.015 0.000 0.308 47 G HA3 0.603 4.554 3.960 -0.015 0.000 0.308 47 G C -1.492 173.469 174.900 0.102 0.000 1.237 47 G CA -0.330 44.817 45.100 0.079 0.000 0.968 47 G HN 0.539 nan 8.290 nan 0.000 0.481 48 E N -0.600 119.659 120.200 0.097 0.000 2.343 48 E HA 0.461 4.802 4.350 -0.015 0.000 0.288 48 E C -1.678 174.977 176.600 0.091 0.000 0.907 48 E CA -0.561 55.903 56.400 0.107 0.000 0.792 48 E CB 2.181 31.929 29.700 0.081 0.000 1.275 48 E HN 0.465 nan 8.360 nan 0.000 0.402 49 T N 2.924 117.531 114.554 0.088 0.000 2.824 49 T HA 0.295 4.636 4.350 -0.015 0.000 0.282 49 T C -0.990 173.750 174.700 0.067 0.000 0.993 49 T CA -0.536 61.608 62.100 0.073 0.000 0.967 49 T CB 1.513 70.416 68.868 0.058 0.000 0.960 49 T HN 0.478 nan 8.240 nan 0.000 0.441 50 Q N 4.285 124.121 119.800 0.060 0.000 2.288 50 Q HA 0.466 4.797 4.340 -0.015 0.000 0.258 50 Q C 0.333 176.363 176.000 0.051 0.000 0.957 50 Q CA 0.097 55.932 55.803 0.053 0.000 0.919 50 Q CB 0.555 29.320 28.738 0.046 0.000 1.185 50 Q HN 0.782 nan 8.270 nan 0.000 0.408 51 I N 2.205 122.806 120.570 0.053 0.000 3.136 51 I HA 0.211 4.372 4.170 -0.015 0.000 0.262 51 I C 0.463 176.610 176.117 0.051 0.000 1.132 51 I CA -0.169 61.162 61.300 0.052 0.000 1.450 51 I CB 0.125 38.159 38.000 0.056 0.000 1.315 51 I HN 0.499 nan 8.210 nan 0.000 0.460 52 N N -0.026 118.708 118.700 0.057 0.000 3.455 52 N HA 0.203 4.934 4.740 -0.015 0.000 0.358 52 N C -0.140 175.402 175.510 0.054 0.000 1.580 52 N CA -0.393 52.690 53.050 0.056 0.000 0.692 52 N CB 0.462 38.989 38.487 0.067 0.000 1.978 52 N HN -0.130 nan 8.380 nan 0.000 0.651 53 D N 0.104 120.536 120.400 0.054 0.000 2.346 53 D HA 0.056 4.687 4.640 -0.015 0.000 0.206 53 D C 0.708 177.046 176.300 0.063 0.000 1.001 53 D CA 1.044 55.075 54.000 0.051 0.000 0.871 53 D CB 0.590 41.418 40.800 0.046 0.000 0.943 53 D HN 0.366 nan 8.370 nan 0.000 0.518 54 Q N -0.474 119.373 119.800 0.079 0.000 2.477 54 Q HA 0.192 4.523 4.340 -0.015 0.000 0.252 54 Q C 0.123 176.196 176.000 0.122 0.000 0.869 54 Q CA -0.134 55.732 55.803 0.104 0.000 0.969 54 Q CB 0.903 29.713 28.738 0.120 0.000 1.144 54 Q HN 0.014 nan 8.270 nan 0.000 0.577 55 L N 0.903 122.195 121.223 0.116 0.000 2.350 55 L HA 0.566 4.897 4.340 -0.015 0.000 0.275 55 L C -0.583 176.330 176.870 0.071 0.000 1.099 55 L CA 0.558 55.464 54.840 0.110 0.000 0.808 55 L CB 1.706 43.840 42.059 0.126 0.000 1.149 55 L HN 0.051 nan 8.230 nan 0.000 0.442 56 T N 2.849 117.433 114.554 0.051 0.000 3.395 56 T HA 0.630 4.971 4.350 -0.015 0.000 0.330 56 T C -0.400 174.358 174.700 0.096 0.000 1.076 56 T CA -0.186 61.953 62.100 0.066 0.000 1.070 56 T CB 0.404 69.310 68.868 0.064 0.000 1.119 56 T HN 0.866 nan 8.240 nan 0.000 0.462 57 G N 3.248 112.101 108.800 0.088 0.000 2.425 57 G HA2 0.673 4.624 3.960 -0.015 0.000 0.302 57 G HA3 0.673 4.624 3.960 -0.015 0.000 0.302 57 G C -1.113 173.887 174.900 0.167 0.000 1.159 57 G CA -0.664 44.478 45.100 0.071 0.000 0.865 57 G HN 0.969 nan 8.290 nan 0.000 0.515 58 Y N -1.407 118.901 120.300 0.015 0.000 2.655 58 Y HA 0.833 5.373 4.550 -0.016 0.000 0.336 58 Y C -0.035 175.868 175.900 0.006 0.000 1.154 58 Y CA -1.445 56.665 58.100 0.016 0.000 1.055 58 Y CB 1.417 39.894 38.460 0.028 0.000 1.295 58 Y HN 0.947 nan 8.280 nan 0.000 0.465 59 G N 0.641 109.517 108.800 0.127 0.000 2.732 59 G HA2 0.510 4.461 3.960 -0.015 0.000 0.296 59 G HA3 0.510 4.461 3.960 -0.015 0.000 0.296 59 G C -2.549 172.271 174.900 -0.134 0.000 1.448 59 G CA -0.924 44.138 45.100 -0.064 0.000 0.911 59 G HN 0.856 nan 8.290 nan 0.000 0.528 60 Q N 0.043 119.589 119.800 -0.422 0.000 2.340 60 Q HA 0.557 4.888 4.340 -0.015 0.000 0.276 60 Q C -2.221 173.666 176.000 -0.189 0.000 1.048 60 Q CA -0.941 54.670 55.803 -0.321 0.000 0.832 60 Q CB 2.839 31.320 28.738 -0.428 0.000 1.373 60 Q HN 0.654 nan 8.270 nan 0.000 0.409 61 W N 3.052 124.263 121.300 -0.149 0.000 2.915 61 W HA 0.583 5.231 4.660 -0.019 0.000 0.337 61 W C -1.736 174.778 176.519 -0.008 0.000 1.102 61 W CA -0.408 56.886 57.345 -0.084 0.000 1.224 61 W CB 1.716 31.119 29.460 -0.094 0.000 1.416 61 W HN 0.684 nan 8.180 nan 0.000 0.503 62 E N 4.644 124.513 120.200 -0.551 0.000 2.278 62 E HA 0.288 4.629 4.350 -0.015 0.000 0.272 62 E C -2.227 173.920 176.600 -0.755 0.000 0.890 62 E CA -0.742 55.288 56.400 -0.617 0.000 0.770 62 E CB 1.672 31.273 29.700 -0.163 0.000 1.212 62 E HN 0.426 nan 8.360 nan 0.000 0.415 63 Y N 2.868 122.553 120.300 -1.025 0.000 2.468 63 Y HA 0.478 5.020 4.550 -0.015 0.000 0.342 63 Y C -0.964 174.635 175.900 -0.501 0.000 1.021 63 Y CA -1.192 56.459 58.100 -0.749 0.000 1.079 63 Y CB 1.862 39.793 38.460 -0.882 0.000 1.226 63 Y HN 0.632 nan 8.280 nan 0.000 0.460 64 N N 2.603 120.837 118.700 -0.776 0.000 2.399 64 N HA 0.626 5.357 4.740 -0.015 0.000 0.280 64 N C -2.293 172.608 175.510 -1.015 0.000 1.008 64 N CA -0.413 52.163 53.050 -0.791 0.000 0.894 64 N CB 1.269 39.193 38.487 -0.938 0.000 1.273 64 N HN 0.316 nan 8.380 nan 0.000 0.486 65 V N 3.274 122.828 119.914 -0.600 0.000 2.407 65 V HA 0.342 4.453 4.120 -0.015 0.000 0.291 65 V C -0.375 175.540 176.094 -0.299 0.000 1.018 65 V CA -0.889 61.126 62.300 -0.475 0.000 0.842 65 V CB 1.274 32.950 31.823 -0.246 0.000 0.996 65 V HN 0.663 nan 8.190 nan 0.000 0.426 66 Q N 2.850 122.463 119.800 -0.312 0.000 2.340 66 Q HA 0.583 4.914 4.340 -0.015 0.000 0.249 66 Q C 0.444 176.400 176.000 -0.073 0.000 0.957 66 Q CA -0.003 55.719 55.803 -0.134 0.000 0.882 66 Q CB 1.933 30.611 28.738 -0.101 0.000 1.235 66 Q HN 0.874 nan 8.270 nan 0.000 0.439 67 A N 2.403 125.206 122.820 -0.029 0.000 2.594 67 A HA 0.092 4.403 4.320 -0.015 0.000 0.292 67 A C 0.356 177.927 177.584 -0.022 0.000 1.026 67 A CA -0.422 51.598 52.037 -0.028 0.000 0.983 67 A CB -0.102 18.879 19.000 -0.031 0.000 1.233 67 A HN 0.686 nan 8.150 nan 0.000 0.519 68 N N -0.592 118.093 118.700 -0.026 0.000 2.203 68 N HA 0.084 4.815 4.740 -0.015 0.000 0.207 68 N C -0.187 175.304 175.510 -0.032 0.000 1.130 68 N CA -0.140 52.888 53.050 -0.037 0.000 0.861 68 N CB 0.127 38.576 38.487 -0.064 0.000 1.005 68 N HN 0.323 nan 8.380 nan 0.000 0.507 69 N N 0.196 118.883 118.700 -0.022 0.000 2.890 69 N HA 0.261 4.992 4.740 -0.015 0.000 0.317 69 N C -0.581 174.922 175.510 -0.011 0.000 1.355 69 N CA -0.111 52.929 53.050 -0.016 0.000 0.803 69 N CB 1.963 40.444 38.487 -0.010 0.000 1.465 69 N HN 0.193 nan 8.380 nan 0.000 0.591 70 T N -1.688 112.861 114.554 -0.007 0.000 2.813 70 T HA 0.178 4.519 4.350 -0.015 0.000 0.297 70 T C 0.859 175.558 174.700 -0.003 0.000 1.036 70 T CA -0.103 61.994 62.100 -0.005 0.000 1.044 70 T CB 0.511 69.377 68.868 -0.003 0.000 0.993 70 T HN 0.424 nan 8.240 nan 0.000 0.535 71 E N 0.196 120.395 120.200 -0.002 0.000 2.516 71 E HA -0.006 4.335 4.350 -0.015 0.000 0.199 71 E C 1.391 177.993 176.600 0.003 0.000 1.069 71 E CA 0.486 56.886 56.400 -0.000 0.000 0.876 71 E CB -0.030 29.669 29.700 -0.001 0.000 0.843 71 E HN 0.781 nan 8.360 nan 0.000 0.530 72 S N -0.922 114.780 115.700 0.003 0.000 2.603 72 S HA 0.060 4.521 4.470 -0.015 0.000 0.232 72 S C 0.878 175.482 174.600 0.006 0.000 1.016 72 S CA -0.518 57.684 58.200 0.004 0.000 0.976 72 S CB 0.326 63.528 63.200 0.003 0.000 0.921 72 S HN 0.104 nan 8.310 nan 0.000 0.516 73 S N 2.224 117.927 115.700 0.006 0.000 2.600 73 S HA 0.668 5.129 4.470 -0.015 0.000 0.265 73 S C 0.277 174.885 174.600 0.014 0.000 1.325 73 S CA -0.075 58.130 58.200 0.008 0.000 1.002 73 S CB 0.940 64.144 63.200 0.006 0.000 0.921 73 S HN 0.669 nan 8.310 nan 0.000 0.554 78 Q N -0.346 119.516 119.800 0.104 0.000 2.356 78 Q HA 0.432 4.763 4.340 -0.015 0.000 0.205 78 Q C 0.408 176.347 176.000 -0.103 0.000 0.901 78 Q CA 0.331 56.172 55.803 0.062 0.000 0.938 78 Q CB 1.510 30.247 28.738 -0.002 0.000 1.081 78 Q HN 0.347 nan 8.270 nan 0.000 0.517 79 A N 0.530 123.294 122.820 -0.094 0.000 2.475 79 A HA 0.704 5.015 4.320 -0.015 0.000 0.301 79 A C -1.665 175.780 177.584 -0.231 0.000 1.059 79 A CA -0.731 51.020 52.037 -0.476 0.000 0.710 79 A CB 0.980 19.687 19.000 -0.488 0.000 1.288 79 A HN 0.251 nan 8.150 nan 0.000 0.408 80 W N -0.482 120.547 121.300 -0.451 0.000 3.075 80 W HA 0.730 5.383 4.660 -0.013 0.000 0.334 80 W C -0.923 175.453 176.519 -0.240 0.000 1.243 80 W CA -0.786 56.411 57.345 -0.246 0.000 1.170 80 W CB 0.707 30.083 29.460 -0.140 0.000 1.452 80 W HN 0.504 nan 8.180 nan 0.000 0.572 81 T N 2.082 116.816 114.554 0.300 0.000 2.767 81 T HA 0.316 4.657 4.350 -0.015 0.000 0.284 81 T C 0.800 175.618 174.700 0.197 0.000 0.973 81 T CA -0.557 61.717 62.100 0.290 0.000 0.996 81 T CB 1.392 70.512 68.868 0.420 0.000 0.927 81 T HN 0.482 nan 8.240 nan 0.000 0.456 82 R N 2.037 122.584 120.500 0.078 0.000 2.090 82 R HA 0.339 4.670 4.340 -0.015 0.000 0.219 82 R C 0.109 176.411 176.300 0.003 0.000 1.100 82 R CA 0.635 56.759 56.100 0.040 0.000 0.991 82 R CB 0.156 30.461 30.300 0.008 0.000 0.893 82 R HN 0.427 nan 8.270 nan 0.000 0.443 83 L N -0.791 120.456 121.223 0.040 0.000 2.393 83 L HA 0.723 5.054 4.340 -0.015 0.000 0.260 83 L C -1.379 175.610 176.870 0.198 0.000 1.002 83 L CA -1.086 53.839 54.840 0.141 0.000 0.818 83 L CB 2.495 44.695 42.059 0.236 0.000 1.369 83 L HN -0.017 nan 8.230 nan 0.000 0.412 84 A N 2.884 125.863 122.820 0.265 0.000 2.522 84 A HA 0.708 5.019 4.320 -0.015 0.000 0.290 84 A C -1.312 176.394 177.584 0.202 0.000 1.047 84 A CA -0.390 51.768 52.037 0.201 0.000 0.935 84 A CB 0.457 19.610 19.000 0.255 0.000 1.451 84 A HN 0.650 nan 8.150 nan 0.000 0.398 85 F N -0.318 119.668 119.950 0.059 0.000 2.713 85 F HA 0.937 5.456 4.527 -0.013 0.000 0.311 85 F C -0.382 175.411 175.800 -0.011 0.000 1.141 85 F CA -0.748 57.248 58.000 -0.006 0.000 0.939 85 F CB 1.103 40.082 39.000 -0.034 0.000 1.325 85 F HN 1.111 nan 8.300 nan 0.000 0.453 86 A N 0.560 123.470 122.820 0.150 0.000 2.414 86 A HA 0.989 5.300 4.320 -0.015 0.000 0.306 86 A C -0.606 176.867 177.584 -0.184 0.000 1.054 86 A CA -0.292 51.711 52.037 -0.057 0.000 0.724 86 A CB 1.373 20.352 19.000 -0.034 0.000 1.267 86 A HN 1.940 nan 8.150 nan 0.000 0.418 87 G N -0.264 108.127 108.800 -0.681 0.000 2.687 87 G HA2 0.614 4.565 3.960 -0.015 0.000 0.291 87 G HA3 0.614 4.565 3.960 -0.015 0.000 0.291 87 G C -1.767 172.675 174.900 -0.765 0.000 1.420 87 G CA -0.612 44.014 45.100 -0.790 0.000 0.796 87 G HN 0.747 nan 8.290 nan 0.000 0.485 88 L N 0.069 121.115 121.223 -0.296 0.000 2.370 88 L HA 0.632 4.963 4.340 -0.015 0.000 0.266 88 L C -0.315 176.412 176.870 -0.240 0.000 1.002 88 L CA -0.894 53.822 54.840 -0.206 0.000 0.818 88 L CB 2.628 44.544 42.059 -0.237 0.000 1.325 88 L HN 0.423 nan 8.230 nan 0.000 0.418 89 K N 1.831 122.112 120.400 -0.200 0.000 2.323 89 K HA 0.421 4.732 4.320 -0.015 0.000 0.259 89 K C -0.841 175.581 176.600 -0.297 0.000 0.947 89 K CA -0.536 55.614 56.287 -0.229 0.000 0.819 89 K CB 1.071 33.558 32.500 -0.022 0.000 1.109 89 K HN 0.374 nan 8.250 nan 0.000 0.429 90 F N 2.903 122.938 119.950 0.142 0.000 2.819 90 F HA 0.226 4.746 4.527 -0.013 0.000 0.294 90 F C 1.456 177.313 175.800 0.094 0.000 1.166 90 F CA 0.039 58.111 58.000 0.120 0.000 1.374 90 F CB 0.264 39.348 39.000 0.139 0.000 0.956 90 F HN 1.024 nan 8.300 nan 0.000 0.509 91 G N 0.643 109.548 108.800 0.175 0.000 5.059 91 G HA2 -0.463 3.488 3.960 -0.015 0.000 0.336 91 G HA3 -0.463 3.488 3.960 -0.015 0.000 0.336 91 G C 1.089 176.068 174.900 0.131 0.000 1.364 91 G CA 1.212 46.390 45.100 0.130 0.000 1.020 91 G HN 0.338 nan 8.290 nan 0.000 0.807 92 D N 0.723 121.223 120.400 0.167 0.000 2.320 92 D HA 0.439 5.070 4.640 -0.015 0.000 0.228 92 D C 2.743 179.163 176.300 0.199 0.000 0.978 92 D CA 1.859 55.957 54.000 0.164 0.000 0.905 92 D CB -0.778 40.124 40.800 0.170 0.000 1.051 92 D HN 0.784 nan 8.370 nan 0.000 0.471 93 A N -0.012 122.972 122.820 0.274 0.000 2.255 93 A HA 0.267 4.578 4.320 -0.015 0.000 0.218 93 A C 1.356 179.124 177.584 0.307 0.000 1.175 93 A CA 1.998 54.236 52.037 0.335 0.000 0.682 93 A CB -0.667 18.472 19.000 0.231 0.000 0.784 93 A HN 0.445 nan 8.150 nan 0.000 0.482 94 G N -2.097 106.846 108.800 0.239 0.000 2.358 94 G HA2 0.347 4.298 3.960 -0.015 0.000 0.198 94 G HA3 0.347 4.298 3.960 -0.015 0.000 0.198 94 G C -0.129 174.881 174.900 0.184 0.000 1.220 94 G CA 0.074 45.211 45.100 0.062 0.000 1.187 94 G HN 2.018 nan 8.290 nan 0.000 0.544 95 S N -1.236 114.491 115.700 0.045 0.000 2.570 95 S HA 0.788 5.249 4.470 -0.015 0.000 0.270 95 S C -1.513 173.248 174.600 0.267 0.000 1.149 95 S CA -0.015 58.232 58.200 0.079 0.000 0.837 95 S CB 2.304 65.495 63.200 -0.015 0.000 1.124 95 S HN 2.112 nan 8.310 nan 0.000 0.465 96 F N 1.922 121.963 119.950 0.151 0.000 2.561 96 F HA 0.695 5.213 4.527 -0.015 0.000 0.313 96 F C -1.653 174.237 175.800 0.150 0.000 1.126 96 F CA -0.335 57.809 58.000 0.239 0.000 0.918 96 F CB 1.710 40.948 39.000 0.396 0.000 1.199 96 F HN 1.001 nan 8.300 nan 0.000 0.444 97 D N 3.395 123.304 120.400 -0.818 0.000 2.583 97 D HA 0.466 5.097 4.640 -0.015 0.000 0.248 97 D C -2.049 173.917 176.300 -0.556 0.000 1.209 97 D CA -0.580 53.106 54.000 -0.524 0.000 0.848 97 D CB 2.123 42.850 40.800 -0.122 0.000 1.431 97 D HN 0.461 nan 8.370 nan 0.000 0.436 98 Y N 0.049 120.177 120.300 -0.286 0.000 2.544 98 Y HA 0.663 5.204 4.550 -0.015 0.000 0.342 98 Y C 0.056 175.984 175.900 0.046 0.000 1.062 98 Y CA 0.495 58.522 58.100 -0.122 0.000 1.023 98 Y CB 1.877 40.330 38.460 -0.013 0.000 1.308 98 Y HN 1.054 nan 8.280 nan 0.000 0.457 99 G N 3.678 111.864 108.800 -1.025 0.000 2.247 99 G HA2 0.021 3.972 3.960 -0.015 0.000 0.229 99 G HA3 0.021 3.972 3.960 -0.015 0.000 0.229 99 G C -1.667 173.018 174.900 -0.359 0.000 1.345 99 G CA -0.947 43.790 45.100 -0.605 0.000 1.100 99 G HN 0.739 nan 8.290 nan 0.000 0.473 100 R N 1.167 121.610 120.500 -0.096 0.000 2.196 100 R HA 0.562 4.894 4.340 -0.015 0.000 0.340 100 R C -0.528 175.768 176.300 -0.006 0.000 1.043 100 R CA -0.358 55.706 56.100 -0.059 0.000 0.883 100 R CB 0.157 30.458 30.300 0.002 0.000 1.078 100 R HN 0.566 nan 8.270 nan 0.000 0.462 101 N N 2.365 120.988 118.700 -0.129 0.000 3.204 101 N HA 0.222 4.953 4.740 -0.015 0.000 0.285 101 N C -1.636 173.751 175.510 -0.205 0.000 1.536 101 N CA -0.668 52.279 53.050 -0.172 0.000 0.832 101 N CB 0.708 38.986 38.487 -0.348 0.000 1.645 101 N HN 0.276 nan 8.380 nan 0.000 0.586 102 Y N 0.198 120.412 120.300 -0.143 0.000 2.346 102 Y HA 0.400 4.941 4.550 -0.016 0.000 0.330 102 Y C 1.478 177.311 175.900 -0.111 0.000 1.178 102 Y CA 0.195 58.220 58.100 -0.124 0.000 1.331 102 Y CB 0.660 39.073 38.460 -0.077 0.000 1.253 102 Y HN 0.456 nan 8.280 nan 0.000 0.529 103 G N 0.841 109.682 108.800 0.068 0.000 2.467 103 G HA2 0.302 4.253 3.960 -0.015 0.000 0.257 103 G HA3 0.302 4.253 3.960 -0.015 0.000 0.257 103 G C 0.904 175.810 174.900 0.010 0.000 1.227 103 G CA -0.243 44.856 45.100 -0.000 0.000 0.835 103 G HN 0.814 nan 8.290 nan 0.000 0.556 104 V N 1.060 120.952 119.914 -0.038 0.000 2.828 104 V HA -0.151 3.960 4.120 -0.015 0.000 0.260 104 V C 2.441 178.461 176.094 -0.123 0.000 1.101 104 V CA 1.575 63.838 62.300 -0.061 0.000 1.123 104 V CB -0.856 30.942 31.823 -0.043 0.000 0.704 104 V HN 0.393 nan 8.190 nan 0.000 0.493 105 V N -0.360 119.466 119.914 -0.147 0.000 2.490 105 V HA -0.226 3.885 4.120 -0.015 0.000 0.250 105 V C 2.368 178.326 176.094 -0.226 0.000 1.061 105 V CA 2.427 64.594 62.300 -0.221 0.000 1.064 105 V CB -0.952 30.723 31.823 -0.246 0.000 0.670 105 V HN 0.686 nan 8.190 nan 0.000 0.461 106 Y N 1.347 121.476 120.300 -0.286 0.000 2.483 106 Y HA -0.188 4.353 4.550 -0.016 0.000 0.291 106 Y C 2.117 177.796 175.900 -0.368 0.000 1.143 106 Y CA 1.192 59.107 58.100 -0.308 0.000 1.289 106 Y CB -0.346 38.005 38.460 -0.181 0.000 0.983 106 Y HN 0.374 nan 8.280 nan 0.000 0.556 107 D N -0.935 119.262 120.400 -0.339 0.000 2.190 107 D HA -0.176 4.455 4.640 -0.015 0.000 0.200 107 D C 2.145 177.910 176.300 -0.892 0.000 0.992 107 D CA 1.589 55.305 54.000 -0.473 0.000 0.854 107 D CB -0.075 40.549 40.800 -0.294 0.000 0.936 107 D HN 0.312 nan 8.370 nan 0.000 0.462 108 V N 0.082 119.507 119.914 -0.815 0.000 2.690 108 V HA -0.081 4.030 4.120 -0.015 0.000 0.240 108 V C 2.441 178.029 176.094 -0.845 0.000 1.078 108 V CA 1.527 63.199 62.300 -1.048 0.000 1.102 108 V CB -0.275 31.204 31.823 -0.574 0.000 0.800 108 V HN 0.275 nan 8.190 nan 0.000 0.479 109 T N -0.640 113.580 114.554 -0.556 0.000 3.051 109 T HA -0.130 4.211 4.350 -0.015 0.000 0.269 109 T C 1.842 176.343 174.700 -0.332 0.000 1.127 109 T CA 1.394 63.283 62.100 -0.353 0.000 1.107 109 T CB -0.435 68.245 68.868 -0.313 0.000 0.898 109 T HN 0.558 nan 8.240 nan 0.000 0.517 110 S N -0.169 115.106 115.700 -0.709 0.000 2.453 110 S HA -0.039 4.422 4.470 -0.015 0.000 0.231 110 S C 1.756 176.329 174.600 -0.045 0.000 1.005 110 S CA -0.013 57.773 58.200 -0.690 0.000 0.949 110 S CB -1.224 61.252 63.200 -1.206 0.000 0.774 110 S HN 0.805 nan 8.310 nan 0.000 0.510 111 W N 2.539 123.735 121.300 -0.173 0.000 2.331 111 W HA -0.179 4.472 4.660 -0.016 0.000 0.291 111 W C 2.597 179.162 176.519 0.076 0.000 1.214 111 W CA 0.984 58.320 57.345 -0.016 0.000 1.228 111 W CB -0.386 29.064 29.460 -0.018 0.000 1.135 111 W HN 0.561 nan 8.180 nan 0.000 0.537 112 T N -4.019 110.682 114.554 0.245 0.000 3.040 112 T HA -0.026 4.315 4.350 -0.015 0.000 0.250 112 T C 0.441 175.229 174.700 0.147 0.000 1.058 112 T CA 0.067 62.275 62.100 0.181 0.000 0.988 112 T CB -0.109 68.815 68.868 0.093 0.000 0.993 112 T HN -0.224 nan 8.240 nan 0.000 0.519 113 D N 2.769 123.254 120.400 0.142 0.000 2.608 113 D HA 0.187 4.818 4.640 -0.015 0.000 0.224 113 D C 0.747 177.106 176.300 0.098 0.000 1.123 113 D CA -0.271 53.819 54.000 0.149 0.000 1.030 113 D CB 0.069 41.015 40.800 0.244 0.000 1.093 113 D HN 0.380 nan 8.370 nan 0.000 0.497 114 V N 0.554 120.511 119.914 0.073 0.000 3.070 114 V HA 0.329 4.440 4.120 -0.015 0.000 0.355 114 V C 0.241 176.336 176.094 0.002 0.000 1.400 114 V CA -0.624 61.678 62.300 0.005 0.000 1.170 114 V CB -0.662 31.118 31.823 -0.071 0.000 1.169 114 V HN 0.097 nan 8.190 nan 0.000 0.554 115 L N 0.440 121.682 121.223 0.031 0.000 2.456 115 L HA 0.447 4.778 4.340 -0.015 0.000 0.257 115 L C -0.916 175.927 176.870 -0.045 0.000 1.162 115 L CA -1.376 53.482 54.840 0.031 0.000 0.808 115 L CB 0.630 42.745 42.059 0.094 0.000 1.136 115 L HN 0.048 nan 8.230 nan 0.000 0.466 116 P HA -0.110 nan 4.420 nan 0.000 0.217 116 P C 0.740 177.836 177.300 -0.340 0.000 1.150 116 P CA 1.101 64.079 63.100 -0.202 0.000 0.832 116 P CB 0.425 32.087 31.700 -0.064 0.000 0.787 117 E N -3.236 116.792 120.200 -0.286 0.000 3.293 117 E HA 0.161 4.502 4.350 -0.015 0.000 0.218 117 E C 0.754 177.141 176.600 -0.354 0.000 1.112 117 E CA 0.240 56.396 56.400 -0.408 0.000 1.642 117 E CB -0.039 29.260 29.700 -0.668 0.000 1.630 117 E HN 0.017 nan 8.360 nan 0.000 0.820 118 F N 0.931 120.915 119.950 0.057 0.000 2.139 118 F HA 0.550 5.068 4.527 -0.014 0.000 0.273 118 F C 1.584 177.438 175.800 0.091 0.000 1.058 118 F CA 0.495 58.527 58.000 0.053 0.000 1.149 118 F CB -0.587 38.425 39.000 0.019 0.000 1.739 118 F HN 0.213 nan 8.300 nan 0.000 0.536 119 G N -1.080 107.960 108.800 0.400 0.000 2.796 119 G HA2 0.364 4.315 3.960 -0.015 0.000 0.571 119 G HA3 0.364 4.315 3.960 -0.015 0.000 0.571 119 G C 0.506 175.469 174.900 0.104 0.000 1.370 119 G CA -0.211 45.023 45.100 0.223 0.000 0.856 119 G HN 1.904 nan 8.290 nan 0.000 0.538 120 G N -0.913 107.908 108.800 0.035 0.000 2.258 120 G HA2 0.022 3.973 3.960 -0.015 0.000 0.274 120 G HA3 0.022 3.973 3.960 -0.015 0.000 0.274 120 G C 0.487 175.133 174.900 -0.424 0.000 1.021 120 G CA 1.392 46.455 45.100 -0.062 0.000 0.798 120 G HN 2.299 nan 8.290 nan 0.000 0.507 121 D N -0.899 119.321 120.400 -0.300 0.000 2.670 121 D HA 0.169 4.800 4.640 -0.015 0.000 0.255 121 D C 1.552 177.691 176.300 -0.269 0.000 1.286 121 D CA 0.504 54.306 54.000 -0.329 0.000 0.830 121 D CB -0.577 40.160 40.800 -0.106 0.000 1.065 121 D HN 0.403 nan 8.370 nan 0.000 0.486 122 T N -2.815 111.575 114.554 -0.273 0.000 3.129 122 T HA 0.155 4.496 4.350 -0.015 0.000 0.251 122 T C 0.321 175.066 174.700 0.076 0.000 1.117 122 T CA 0.042 62.118 62.100 -0.040 0.000 1.034 122 T CB -0.696 68.201 68.868 0.047 0.000 0.968 122 T HN 0.309 nan 8.240 nan 0.000 0.526 123 Y N -1.436 118.868 120.300 0.007 0.000 2.715 123 Y HA 0.876 5.416 4.550 -0.015 0.000 0.331 123 Y C 0.145 176.044 175.900 -0.002 0.000 1.197 123 Y CA -1.944 56.161 58.100 0.009 0.000 1.079 123 Y CB 0.811 39.283 38.460 0.020 0.000 1.298 123 Y HN 0.100 nan 8.280 nan 0.000 0.477 124 G N -0.207 108.669 108.800 0.128 0.000 2.866 124 G HA2 0.543 4.494 3.960 -0.015 0.000 0.289 124 G HA3 0.543 4.494 3.960 -0.015 0.000 0.289 124 G C -1.466 173.462 174.900 0.047 0.000 1.396 124 G CA -0.772 44.333 45.100 0.009 0.000 0.848 124 G HN 1.026 nan 8.290 nan 0.000 0.515 125 S N -0.857 114.817 115.700 -0.042 0.000 2.646 125 S HA 0.458 4.919 4.470 -0.015 0.000 0.276 125 S C -0.043 174.495 174.600 -0.103 0.000 1.222 125 S CA 0.237 58.390 58.200 -0.079 0.000 1.014 125 S CB 1.456 64.578 63.200 -0.130 0.000 0.991 125 S HN 0.710 nan 8.310 nan 0.000 0.533 126 D N 0.284 120.611 120.400 -0.122 0.000 2.837 126 D HA -0.156 4.475 4.640 -0.015 0.000 0.230 126 D C -0.634 175.573 176.300 -0.155 0.000 1.152 126 D CA 0.768 54.681 54.000 -0.144 0.000 0.736 126 D CB -1.341 39.367 40.800 -0.152 0.000 1.084 126 D HN 0.637 nan 8.370 nan 0.000 0.429 127 N N 0.075 118.721 118.700 -0.091 0.000 3.044 127 N HA 0.261 4.992 4.740 -0.015 0.000 0.254 127 N C 0.465 176.002 175.510 0.044 0.000 1.253 127 N CA -0.265 52.771 53.050 -0.024 0.000 0.944 127 N CB -0.149 38.394 38.487 0.093 0.000 1.217 127 N HN 0.024 nan 8.380 nan 0.000 0.498 128 F N -0.233 119.693 119.950 -0.040 0.000 2.512 128 F HA -0.397 4.121 4.527 -0.015 0.000 0.290 128 F C 1.103 176.834 175.800 -0.114 0.000 1.459 128 F CA 0.991 58.935 58.000 -0.093 0.000 1.366 128 F CB -0.704 38.226 39.000 -0.116 0.000 3.242 128 F HN 0.265 nan 8.300 nan 0.000 0.190 129 L N 0.352 121.630 121.223 0.092 0.000 2.928 129 L HA 0.203 4.535 4.340 -0.015 0.000 0.246 129 L C 1.202 178.032 176.870 -0.066 0.000 1.239 129 L CA 0.094 54.912 54.840 -0.036 0.000 1.035 129 L CB -0.100 41.899 42.059 -0.101 0.000 1.360 129 L HN 0.484 nan 8.230 nan 0.000 0.529 130 Q N -1.028 118.748 119.800 -0.039 0.000 2.354 130 Q HA 0.068 4.399 4.340 -0.015 0.000 0.203 130 Q C 1.030 176.968 176.000 -0.103 0.000 0.933 130 Q CA 0.414 56.153 55.803 -0.107 0.000 0.901 130 Q CB 0.705 29.402 28.738 -0.067 0.000 1.007 130 Q HN 0.382 nan 8.270 nan 0.000 0.495 131 S N -1.182 114.501 115.700 -0.029 0.000 3.287 131 S HA 0.363 4.824 4.470 -0.015 0.000 0.324 131 S C -1.180 173.326 174.600 -0.157 0.000 1.205 131 S CA -0.846 57.331 58.200 -0.039 0.000 1.020 131 S CB 0.612 63.838 63.200 0.043 0.000 1.398 131 S HN 0.016 nan 8.310 nan 0.000 0.679 132 R N 0.663 120.945 120.500 -0.364 0.000 2.623 132 R HA 0.529 4.860 4.340 -0.015 0.000 0.271 132 R C -0.271 175.884 176.300 -0.243 0.000 1.043 132 R CA 0.543 56.365 56.100 -0.463 0.000 1.083 132 R CB 0.307 30.283 30.300 -0.540 0.000 0.974 132 R HN 0.597 nan 8.270 nan 0.000 0.436 133 A N 2.827 125.524 122.820 -0.204 0.000 2.606 133 A HA 0.372 4.683 4.320 -0.015 0.000 0.293 133 A C -1.104 176.404 177.584 -0.126 0.000 1.082 133 A CA -1.026 50.924 52.037 -0.146 0.000 0.685 133 A CB 1.442 20.369 19.000 -0.122 0.000 1.284 133 A HN 0.694 nan 8.150 nan 0.000 0.408 134 N N 0.272 118.911 118.700 -0.102 0.000 2.513 134 N HA 0.414 5.145 4.740 -0.015 0.000 0.274 134 N C 0.781 176.244 175.510 -0.078 0.000 1.189 134 N CA 0.951 53.951 53.050 -0.083 0.000 0.975 134 N CB 1.090 39.547 38.487 -0.051 0.000 1.157 134 N HN 1.676 nan 8.380 nan 0.000 0.465 135 G N 0.179 108.909 108.800 -0.116 0.000 2.386 135 G HA2 -0.220 3.731 3.960 -0.015 0.000 0.295 135 G HA3 -0.220 3.731 3.960 -0.015 0.000 0.295 135 G C -0.304 174.602 174.900 0.011 0.000 0.979 135 G CA 0.192 45.243 45.100 -0.081 0.000 1.193 135 G HN 0.444 nan 8.290 nan 0.000 0.508 136 V N 0.846 120.661 119.914 -0.166 0.000 2.357 136 V HA 0.789 4.900 4.120 -0.015 0.000 0.284 136 V C 0.554 176.692 176.094 0.074 0.000 1.018 136 V CA -0.143 62.153 62.300 -0.007 0.000 0.841 136 V CB 1.301 33.079 31.823 -0.075 0.000 0.991 136 V HN 1.417 nan 8.190 nan 0.000 0.437 137 A N 5.008 128.035 122.820 0.345 0.000 2.289 137 A HA 0.785 5.096 4.320 -0.015 0.000 0.298 137 A C 0.186 177.890 177.584 0.199 0.000 1.208 137 A CA -0.236 52.014 52.037 0.356 0.000 0.845 137 A CB 0.413 19.753 19.000 0.566 0.000 1.125 137 A HN 0.877 nan 8.150 nan 0.000 0.517 138 T N 1.851 116.379 114.554 -0.043 0.000 2.848 138 T HA 0.489 4.830 4.350 -0.015 0.000 0.285 138 T C -1.167 173.600 174.700 0.112 0.000 0.995 138 T CA -0.192 61.926 62.100 0.031 0.000 0.970 138 T CB 0.985 69.800 68.868 -0.089 0.000 0.976 138 T HN 0.536 nan 8.240 nan 0.000 0.441 139 Y N 3.184 123.595 120.300 0.185 0.000 2.341 139 Y HA 0.651 5.192 4.550 -0.014 0.000 0.338 139 Y C -0.449 175.487 175.900 0.059 0.000 0.965 139 Y CA -1.055 57.189 58.100 0.240 0.000 1.108 139 Y CB 1.089 39.746 38.460 0.329 0.000 1.180 139 Y HN 0.587 nan 8.280 nan 0.000 0.458 140 R N 4.130 124.111 120.500 -0.865 0.000 2.750 140 R HA 0.455 4.786 4.340 -0.015 0.000 0.281 140 R C -1.629 174.050 176.300 -1.036 0.000 0.972 140 R CA -1.286 54.347 56.100 -0.777 0.000 0.912 140 R CB 1.761 31.827 30.300 -0.389 0.000 1.187 140 R HN 0.605 nan 8.270 nan 0.000 0.464 141 N N 0.057 118.192 118.700 -0.941 0.000 2.352 141 N HA 0.229 4.960 4.740 -0.015 0.000 0.291 141 N C -0.544 174.689 175.510 -0.462 0.000 1.040 141 N CA -0.323 52.266 53.050 -0.769 0.000 0.864 141 N CB 2.313 40.181 38.487 -1.031 0.000 1.440 141 N HN 0.466 nan 8.380 nan 0.000 0.483 142 S N 1.234 116.774 115.700 -0.267 0.000 2.310 142 S HA 0.060 4.521 4.470 -0.015 0.000 0.201 142 S C -0.129 174.481 174.600 0.017 0.000 1.032 142 S CA 0.738 58.877 58.200 -0.103 0.000 0.993 142 S CB -0.049 63.112 63.200 -0.065 0.000 0.970 142 S HN 0.632 nan 8.310 nan 0.000 0.446 143 D N 0.634 121.068 120.400 0.057 0.000 3.179 143 D HA 0.271 4.902 4.640 -0.015 0.000 0.267 143 D C -0.505 175.964 176.300 0.282 0.000 1.348 143 D CA -0.224 53.875 54.000 0.165 0.000 0.897 143 D CB -0.314 40.573 40.800 0.144 0.000 1.062 143 D HN 0.269 nan 8.370 nan 0.000 0.494 144 F N 0.707 120.688 119.950 0.052 0.000 3.067 144 F HA -0.387 4.131 4.527 -0.015 0.000 0.279 144 F C -0.154 175.778 175.800 0.219 0.000 0.945 144 F CA 0.323 58.380 58.000 0.094 0.000 0.948 144 F CB -1.743 37.392 39.000 0.226 0.000 0.898 144 F HN 0.188 nan 8.300 nan 0.000 0.746 145 F N -2.673 117.311 119.950 0.057 0.000 2.308 145 F HA -0.154 4.364 4.527 -0.015 0.000 0.527 145 F C 1.712 177.558 175.800 0.075 0.000 0.519 145 F CA 1.000 59.015 58.000 0.025 0.000 1.556 145 F CB -1.694 37.270 39.000 -0.059 0.000 2.280 145 F HN 0.725 nan 8.300 nan 0.000 0.256 146 G N -1.398 107.560 108.800 0.263 0.000 2.551 146 G HA2 -0.087 3.864 3.960 -0.015 0.000 0.186 146 G HA3 -0.087 3.864 3.960 -0.015 0.000 0.186 146 G C 0.535 175.558 174.900 0.205 0.000 1.002 146 G CA 0.005 45.223 45.100 0.196 0.000 0.723 146 G HN 0.243 nan 8.290 nan 0.000 0.481 147 L N 1.458 122.850 121.223 0.281 0.000 1.909 147 L HA 0.300 4.631 4.340 -0.015 0.000 0.216 147 L C 1.812 178.832 176.870 0.250 0.000 1.097 147 L CA 1.320 56.327 54.840 0.278 0.000 0.777 147 L CB -1.169 41.125 42.059 0.391 0.000 0.887 147 L HN 0.076 nan 8.230 nan 0.000 0.432 148 V N 1.102 121.201 119.914 0.309 0.000 2.521 148 V HA 0.028 4.139 4.120 -0.015 0.000 0.286 148 V C -0.006 176.227 176.094 0.230 0.000 1.034 148 V CA -0.468 61.959 62.300 0.212 0.000 1.045 148 V CB 0.416 32.305 31.823 0.110 0.000 0.974 148 V HN 0.270 nan 8.190 nan 0.000 0.480 149 D N 3.772 124.287 120.400 0.192 0.000 2.295 149 D HA 0.394 5.026 4.640 -0.015 0.000 0.248 149 D C 1.033 177.439 176.300 0.176 0.000 1.154 149 D CA 1.152 55.249 54.000 0.162 0.000 0.857 149 D CB 1.458 42.324 40.800 0.110 0.000 1.117 149 D HN 0.945 nan 8.370 nan 0.000 0.468 150 G N 3.133 112.024 108.800 0.152 0.000 2.157 150 G HA2 -0.258 3.693 3.960 -0.015 0.000 0.248 150 G HA3 -0.258 3.693 3.960 -0.015 0.000 0.248 150 G C 0.112 175.164 174.900 0.254 0.000 0.979 150 G CA 0.139 45.308 45.100 0.116 0.000 0.650 150 G HN 0.483 nan 8.290 nan 0.000 0.529 151 L N 2.010 123.444 121.223 0.352 0.000 2.277 151 L HA 0.641 4.972 4.340 -0.015 0.000 0.284 151 L C -0.246 176.826 176.870 0.337 0.000 1.028 151 L CA -0.907 54.175 54.840 0.404 0.000 0.835 151 L CB 0.475 42.702 42.059 0.280 0.000 1.215 151 L HN 0.262 nan 8.230 nan 0.000 0.425 152 N N 5.078 123.961 118.700 0.304 0.000 2.292 152 N HA 0.666 5.397 4.740 -0.015 0.000 0.303 152 N C -1.253 174.459 175.510 0.337 0.000 1.140 152 N CA -0.470 52.724 53.050 0.239 0.000 0.788 152 N CB 2.400 40.948 38.487 0.101 0.000 1.361 152 N HN 0.471 nan 8.380 nan 0.000 0.489 153 F N -1.636 118.377 119.950 0.105 0.000 2.685 153 F HA 0.896 5.415 4.527 -0.014 0.000 0.315 153 F C -1.752 174.097 175.800 0.083 0.000 1.126 153 F CA -1.062 57.011 58.000 0.121 0.000 0.950 153 F CB 1.267 40.379 39.000 0.187 0.000 1.360 153 F HN 0.609 nan 8.300 nan 0.000 0.469 154 A N 1.653 124.613 122.820 0.234 0.000 2.587 154 A HA 0.869 5.180 4.320 -0.015 0.000 0.293 154 A C -2.131 175.663 177.584 0.351 0.000 1.087 154 A CA -0.943 51.162 52.037 0.114 0.000 0.692 154 A CB 1.804 20.815 19.000 0.018 0.000 1.291 154 A HN 0.938 nan 8.150 nan 0.000 0.407 155 L N 1.508 122.955 121.223 0.373 0.000 2.439 155 L HA 0.634 4.965 4.340 -0.015 0.000 0.270 155 L C -0.358 176.728 176.870 0.361 0.000 0.972 155 L CA -0.485 54.603 54.840 0.415 0.000 0.836 155 L CB 1.909 44.258 42.059 0.483 0.000 1.255 155 L HN 0.958 nan 8.230 nan 0.000 0.404 156 Q N 2.683 122.671 119.800 0.313 0.000 2.423 156 Q HA 0.565 4.896 4.340 -0.015 0.000 0.278 156 Q C -2.050 174.152 176.000 0.336 0.000 1.097 156 Q CA -0.862 55.113 55.803 0.287 0.000 0.809 156 Q CB 3.156 31.989 28.738 0.159 0.000 1.391 156 Q HN 0.546 nan 8.270 nan 0.000 0.428 157 Y N 0.827 121.265 120.300 0.231 0.000 2.462 157 Y HA 0.380 4.921 4.550 -0.015 0.000 0.346 157 Y C -1.483 174.527 175.900 0.184 0.000 0.976 157 Y CA -0.567 57.668 58.100 0.225 0.000 1.044 157 Y CB 2.416 41.002 38.460 0.209 0.000 1.230 157 Y HN 0.796 nan 8.280 nan 0.000 0.455 158 Q N 4.191 123.644 119.800 -0.579 0.000 2.321 158 Q HA 0.533 4.864 4.340 -0.015 0.000 0.270 158 Q C -0.619 175.143 176.000 -0.395 0.000 1.032 158 Q CA -0.847 54.799 55.803 -0.261 0.000 0.784 158 Q CB 1.751 30.391 28.738 -0.163 0.000 1.264 158 Q HN 1.042 nan 8.270 nan 0.000 0.448 159 G N 2.538 111.379 108.800 0.069 0.000 2.599 159 G HA2 0.080 4.032 3.960 -0.015 0.000 0.264 159 G HA3 0.080 4.032 3.960 -0.015 0.000 0.264 159 G C -0.615 174.326 174.900 0.069 0.000 1.200 159 G CA -0.431 44.790 45.100 0.202 0.000 0.896 159 G HN 0.632 nan 8.290 nan 0.000 0.536 160 K N 0.541 120.994 120.400 0.088 0.000 2.350 160 K HA 0.041 4.352 4.320 -0.015 0.000 0.279 160 K C -0.732 175.885 176.600 0.028 0.000 1.027 160 K CA -0.184 56.128 56.287 0.042 0.000 0.969 160 K CB 0.189 32.720 32.500 0.052 0.000 0.954 160 K HN 0.420 nan 8.250 nan 0.000 0.474 161 N N 3.645 122.341 118.700 -0.007 0.000 2.706 161 N HA 0.119 4.850 4.740 -0.015 0.000 0.240 161 N C 0.397 175.892 175.510 -0.026 0.000 1.039 161 N CA -0.222 52.817 53.050 -0.018 0.000 0.888 161 N CB 1.766 40.226 38.487 -0.046 0.000 1.128 161 N HN 0.885 nan 8.380 nan 0.000 0.512 162 G N 0.491 109.287 108.800 -0.006 0.000 2.408 162 G HA2 0.041 3.992 3.960 -0.015 0.000 0.215 162 G HA3 0.041 3.992 3.960 -0.015 0.000 0.215 162 G C 0.606 175.500 174.900 -0.010 0.000 1.156 162 G CA 0.195 45.292 45.100 -0.005 0.000 0.793 162 G HN 0.479 nan 8.290 nan 0.000 0.535 163 G N 0.004 108.805 108.800 0.001 0.000 2.666 163 G HA2 0.583 4.534 3.960 -0.015 0.000 0.303 163 G HA3 0.583 4.534 3.960 -0.015 0.000 0.303 163 G C -0.578 174.312 174.900 -0.017 0.000 1.412 163 G CA -0.656 44.439 45.100 -0.007 0.000 0.979 163 G HN 0.438 nan 8.290 nan 0.000 0.507 164 R N 1.053 121.537 120.500 -0.027 0.000 2.922 164 R HA 0.790 5.122 4.340 -0.015 0.000 0.256 164 R C 0.164 176.442 176.300 -0.037 0.000 1.138 164 R CA -0.550 55.527 56.100 -0.039 0.000 0.995 164 R CB 0.635 30.901 30.300 -0.057 0.000 1.226 164 R HN 0.665 nan 8.270 nan 0.000 0.481 165 G N -0.764 108.009 108.800 -0.044 0.000 2.572 165 G HA2 0.369 4.320 3.960 -0.015 0.000 0.261 165 G HA3 0.369 4.320 3.960 -0.015 0.000 0.261 165 G C 0.968 175.850 174.900 -0.029 0.000 1.197 165 G CA -0.129 44.950 45.100 -0.035 0.000 0.870 165 G HN 0.764 nan 8.290 nan 0.000 0.548 166 A N 0.821 123.638 122.820 -0.005 0.000 1.896 166 A HA -0.163 4.148 4.320 -0.015 0.000 0.220 166 A C 2.369 179.991 177.584 0.063 0.000 1.206 166 A CA 1.778 53.834 52.037 0.033 0.000 0.647 166 A CB -0.634 18.401 19.000 0.058 0.000 0.828 166 A HN 0.598 nan 8.150 nan 0.000 0.455 167 L N -1.844 119.388 121.223 0.015 0.000 2.450 167 L HA -0.118 4.213 4.340 -0.015 0.000 0.224 167 L C 1.539 178.396 176.870 -0.023 0.000 1.149 167 L CA 1.397 56.229 54.840 -0.013 0.000 0.816 167 L CB -0.140 41.836 42.059 -0.139 0.000 0.932 167 L HN 0.311 nan 8.230 nan 0.000 0.449 168 K N -1.350 119.008 120.400 -0.070 0.000 2.506 168 K HA 0.201 4.512 4.320 -0.015 0.000 0.204 168 K C 0.112 176.609 176.600 -0.173 0.000 1.045 168 K CA -0.144 56.061 56.287 -0.136 0.000 1.074 168 K CB 0.700 33.123 32.500 -0.127 0.000 0.842 168 K HN 0.219 nan 8.250 nan 0.000 0.514 169 Q N 1.152 120.858 119.800 -0.156 0.000 2.162 169 Q HA 0.339 4.670 4.340 -0.015 0.000 0.197 169 Q C -0.255 175.572 176.000 -0.288 0.000 1.013 169 Q CA -0.738 54.972 55.803 -0.154 0.000 1.040 169 Q CB 0.951 29.646 28.738 -0.070 0.000 1.114 169 Q HN 0.224 nan 8.270 nan 0.000 0.547 170 N N -2.013 116.581 118.700 -0.178 0.000 4.104 170 N HA 0.183 4.915 4.740 -0.015 0.000 0.214 170 N C -1.367 174.135 175.510 -0.013 0.000 1.270 170 N CA -0.381 52.591 53.050 -0.130 0.000 0.894 170 N CB 0.601 38.931 38.487 -0.262 0.000 1.495 170 N HN 0.642 nan 8.380 nan 0.000 0.506 171 G N -0.210 108.621 108.800 0.052 0.000 2.705 171 G HA2 0.405 4.356 3.960 -0.015 0.000 0.299 171 G HA3 0.405 4.356 3.960 -0.015 0.000 0.299 171 G C -0.753 174.146 174.900 -0.002 0.000 1.315 171 G CA -0.411 44.701 45.100 0.020 0.000 1.045 171 G HN 0.599 nan 8.290 nan 0.000 0.517 172 D N -0.367 120.039 120.400 0.010 0.000 2.472 172 D HA 0.452 5.083 4.640 -0.015 0.000 0.237 172 D C 0.653 176.889 176.300 -0.108 0.000 1.141 172 D CA 1.116 55.100 54.000 -0.026 0.000 0.875 172 D CB 1.306 42.228 40.800 0.202 0.000 1.192 172 D HN 0.634 nan 8.370 nan 0.000 0.450 173 G N -0.148 108.451 108.800 -0.334 0.000 2.663 173 G HA2 0.631 4.582 3.960 -0.015 0.000 0.299 173 G HA3 0.631 4.582 3.960 -0.015 0.000 0.299 173 G C -1.704 173.112 174.900 -0.140 0.000 1.372 173 G CA -0.904 44.100 45.100 -0.160 0.000 0.781 173 G HN 0.387 nan 8.290 nan 0.000 0.491 174 F N -1.728 118.127 119.950 -0.157 0.000 2.741 174 F HA 0.908 5.426 4.527 -0.015 0.000 0.313 174 F C -0.245 175.521 175.800 -0.057 0.000 1.153 174 F CA -0.636 57.335 58.000 -0.047 0.000 0.931 174 F CB 1.580 40.656 39.000 0.127 0.000 1.335 174 F HN 1.295 nan 8.300 nan 0.000 0.460 175 G N -0.028 108.653 108.800 -0.198 0.000 2.632 175 G HA2 0.644 4.595 3.960 -0.015 0.000 0.292 175 G HA3 0.644 4.595 3.960 -0.015 0.000 0.292 175 G C -1.778 173.146 174.900 0.039 0.000 1.465 175 G CA -0.319 44.576 45.100 -0.343 0.000 0.824 175 G HN 1.404 nan 8.290 nan 0.000 0.509 176 T N -2.144 112.444 114.554 0.055 0.000 2.883 176 T HA 0.856 5.197 4.350 -0.015 0.000 0.301 176 T C -0.205 174.560 174.700 0.108 0.000 1.158 176 T CA -0.064 62.149 62.100 0.190 0.000 1.007 176 T CB 1.672 70.746 68.868 0.342 0.000 1.186 176 T HN 1.858 nan 8.240 nan 0.000 0.499 177 S N 0.086 115.877 115.700 0.153 0.000 2.595 177 S HA 0.870 5.331 4.470 -0.015 0.000 0.281 177 S C -1.362 173.375 174.600 0.228 0.000 1.117 177 S CA -0.824 57.434 58.200 0.096 0.000 0.873 177 S CB 1.756 64.948 63.200 -0.014 0.000 1.108 177 S HN 1.073 nan 8.310 nan 0.000 0.477 178 V N 1.570 121.619 119.914 0.224 0.000 2.711 178 V HA 0.750 4.861 4.120 -0.015 0.000 0.304 178 V C -0.513 175.729 176.094 0.247 0.000 1.097 178 V CA -0.305 62.163 62.300 0.280 0.000 0.906 178 V CB 1.819 33.818 31.823 0.292 0.000 1.015 178 V HN 1.279 nan 8.190 nan 0.000 0.427 179 T N 1.295 116.009 114.554 0.266 0.000 2.900 179 T HA 0.859 5.200 4.350 -0.015 0.000 0.295 179 T C -0.943 173.977 174.700 0.368 0.000 1.044 179 T CA -0.529 61.753 62.100 0.303 0.000 0.995 179 T CB 2.747 71.801 68.868 0.309 0.000 1.072 179 T HN 0.657 nan 8.240 nan 0.000 0.473 180 Y N 0.838 121.249 120.300 0.185 0.000 3.276 180 Y HA 0.732 5.274 4.550 -0.015 0.000 0.261 180 Y C -0.536 175.437 175.900 0.121 0.000 2.199 180 Y CA -1.171 57.011 58.100 0.135 0.000 0.968 180 Y CB 0.496 39.018 38.460 0.104 0.000 1.755 180 Y HN 0.652 nan 8.280 nan 0.000 0.487 181 I N -1.733 118.584 120.570 -0.421 0.000 3.639 181 I HA 0.114 4.275 4.170 -0.015 0.000 0.265 181 I C -0.603 175.536 176.117 0.037 0.000 1.087 181 I CA 0.164 61.370 61.300 -0.157 0.000 1.427 181 I CB 1.019 39.063 38.000 0.074 0.000 1.824 181 I HN 0.401 nan 8.210 nan 0.000 0.391 182 F N 1.013 120.899 119.950 -0.107 0.000 2.635 182 F HA 0.364 4.882 4.527 -0.015 0.000 0.239 182 F C -0.943 174.817 175.800 -0.067 0.000 1.345 182 F CA -0.484 57.475 58.000 -0.067 0.000 1.103 182 F CB -0.043 38.948 39.000 -0.016 0.000 2.055 182 F HN -0.213 nan 8.300 nan 0.000 0.206 183 D N 1.556 121.791 120.400 -0.276 0.000 2.342 183 D HA 0.356 4.987 4.640 -0.015 0.000 0.260 183 D C 0.945 177.146 176.300 -0.166 0.000 1.278 183 D CA 1.094 54.894 54.000 -0.334 0.000 0.910 183 D CB 0.055 40.594 40.800 -0.435 0.000 1.079 183 D HN 0.808 nan 8.370 nan 0.000 0.496 184 G N 2.960 111.628 108.800 -0.221 0.000 2.269 184 G HA2 -0.296 3.655 3.960 -0.015 0.000 0.277 184 G HA3 -0.296 3.655 3.960 -0.015 0.000 0.277 184 G C 0.322 175.057 174.900 -0.275 0.000 1.008 184 G CA 0.004 44.898 45.100 -0.343 0.000 0.774 184 G HN 0.584 nan 8.290 nan 0.000 0.511 185 I N 0.789 121.303 120.570 -0.094 0.000 2.418 185 I HA 0.473 4.634 4.170 -0.015 0.000 0.287 185 I C -0.037 176.053 176.117 -0.045 0.000 1.008 185 I CA -0.507 60.792 61.300 -0.002 0.000 1.104 185 I CB 2.021 40.084 38.000 0.105 0.000 1.264 185 I HN 0.074 nan 8.210 nan 0.000 0.438 186 S N 4.100 119.764 115.700 -0.060 0.000 2.599 186 S HA 0.916 5.378 4.470 -0.015 0.000 0.287 186 S C -0.726 173.948 174.600 0.123 0.000 1.105 186 S CA -0.729 57.464 58.200 -0.012 0.000 0.899 186 S CB 2.387 65.523 63.200 -0.106 0.000 1.100 186 S HN 0.717 nan 8.310 nan 0.000 0.482 187 A N 0.575 123.532 122.820 0.230 0.000 2.539 187 A HA 0.979 5.290 4.320 -0.015 0.000 0.296 187 A C -0.360 177.431 177.584 0.344 0.000 1.073 187 A CA -0.564 51.645 52.037 0.287 0.000 0.700 187 A CB 1.756 20.896 19.000 0.233 0.000 1.296 187 A HN 1.214 nan 8.150 nan 0.000 0.405 188 G N -0.586 108.405 108.800 0.318 0.000 2.720 188 G HA2 0.672 4.624 3.960 -0.015 0.000 0.295 188 G HA3 0.672 4.624 3.960 -0.015 0.000 0.295 188 G C -1.739 173.310 174.900 0.249 0.000 1.437 188 G CA -0.418 44.838 45.100 0.260 0.000 0.886 188 G HN 1.578 nan 8.290 nan 0.000 0.509 189 F N 1.008 121.005 119.950 0.080 0.000 2.578 189 F HA 0.850 5.368 4.527 -0.015 0.000 0.311 189 F C -0.568 175.269 175.800 0.062 0.000 1.094 189 F CA -0.693 57.355 58.000 0.080 0.000 0.923 189 F CB 2.259 41.324 39.000 0.107 0.000 1.230 189 F HN 0.951 nan 8.300 nan 0.000 0.450 190 A N 4.555 126.792 122.820 -0.972 0.000 2.488 190 A HA 0.669 4.980 4.320 -0.015 0.000 0.298 190 A C -2.571 174.471 177.584 -0.904 0.000 1.044 190 A CA -0.545 51.046 52.037 -0.744 0.000 0.693 190 A CB 1.046 19.811 19.000 -0.391 0.000 1.272 190 A HN 1.027 nan 8.150 nan 0.000 0.402 191 Y N 1.348 121.226 120.300 -0.703 0.000 2.477 191 Y HA 0.745 5.286 4.550 -0.015 0.000 0.347 191 Y C -0.383 175.246 175.900 -0.452 0.000 0.981 191 Y CA -0.243 57.524 58.100 -0.556 0.000 1.033 191 Y CB 1.862 40.147 38.460 -0.291 0.000 1.245 191 Y HN 1.276 nan 8.280 nan 0.000 0.455 192 A N 4.822 126.835 122.820 -1.345 0.000 2.539 192 A HA 0.685 4.996 4.320 -0.015 0.000 0.296 192 A C -1.871 174.913 177.584 -1.333 0.000 1.073 192 A CA -0.830 50.498 52.037 -1.181 0.000 0.700 192 A CB 1.828 20.430 19.000 -0.663 0.000 1.296 192 A HN 0.783 nan 8.150 nan 0.000 0.405 193 N N 0.306 118.406 118.700 -0.999 0.000 2.493 193 N HA 0.538 5.270 4.740 -0.015 0.000 0.279 193 N C -1.496 173.808 175.510 -0.343 0.000 1.082 193 N CA 0.315 53.004 53.050 -0.602 0.000 0.963 193 N CB 2.107 40.360 38.487 -0.391 0.000 1.627 193 N HN 1.015 nan 8.380 nan 0.000 0.499 194 S N 1.637 117.156 115.700 -0.303 0.000 2.556 194 S HA 0.504 4.965 4.470 -0.015 0.000 0.271 194 S C -0.808 173.614 174.600 -0.297 0.000 1.135 194 S CA -0.982 57.087 58.200 -0.220 0.000 0.858 194 S CB 1.960 65.085 63.200 -0.125 0.000 1.114 194 S HN 0.470 nan 8.310 nan 0.000 0.468 195 K N 0.943 121.187 120.400 -0.259 0.000 2.326 195 K HA 0.309 4.620 4.320 -0.015 0.000 0.275 195 K C 0.201 176.732 176.600 -0.116 0.000 1.018 195 K CA -0.186 55.912 56.287 -0.315 0.000 0.962 195 K CB 0.558 32.934 32.500 -0.206 0.000 0.953 195 K HN 0.451 nan 8.250 nan 0.000 0.475 196 R N 0.355 120.786 120.500 -0.115 0.000 2.553 196 R HA 0.238 4.569 4.340 -0.015 0.000 0.263 196 R C 0.185 176.486 176.300 0.001 0.000 1.066 196 R CA -0.446 55.647 56.100 -0.011 0.000 1.135 196 R CB 1.126 31.391 30.300 -0.058 0.000 1.148 196 R HN 0.703 nan 8.270 nan 0.000 0.558 197 T N -2.765 111.801 114.554 0.019 0.000 2.940 197 T HA 0.186 4.527 4.350 -0.015 0.000 0.288 197 T C 0.433 175.148 174.700 0.024 0.000 1.033 197 T CA -1.000 61.111 62.100 0.018 0.000 1.033 197 T CB 1.506 70.383 68.868 0.015 0.000 1.079 197 T HN 0.342 nan 8.240 nan 0.000 0.496 198 D N 1.282 121.696 120.400 0.024 0.000 2.127 198 D HA -0.150 4.481 4.640 -0.015 0.000 0.190 198 D C 1.509 177.830 176.300 0.036 0.000 1.000 198 D CA 2.010 56.027 54.000 0.029 0.000 0.839 198 D CB -0.520 40.295 40.800 0.025 0.000 0.955 198 D HN 0.786 nan 8.370 nan 0.000 0.446 199 D N 0.298 120.719 120.400 0.035 0.000 2.190 199 D HA -0.174 4.457 4.640 -0.015 0.000 0.200 199 D C 2.051 178.390 176.300 0.065 0.000 0.992 199 D CA 0.932 54.957 54.000 0.042 0.000 0.854 199 D CB -0.142 40.678 40.800 0.033 0.000 0.936 199 D HN 0.353 nan 8.370 nan 0.000 0.462 200 Q N -0.190 119.655 119.800 0.075 0.000 2.224 200 Q HA -0.047 4.284 4.340 -0.015 0.000 0.203 200 Q C 1.312 177.382 176.000 0.117 0.000 0.970 200 Q CA 0.642 56.518 55.803 0.121 0.000 0.865 200 Q CB 0.095 28.882 28.738 0.082 0.000 0.922 200 Q HN 0.318 nan 8.270 nan 0.000 0.445 201 N N 0.381 119.125 118.700 0.074 0.000 2.422 201 N HA -0.047 4.685 4.740 -0.015 0.000 0.181 201 N C 0.501 176.053 175.510 0.069 0.000 1.080 201 N CA 0.599 53.690 53.050 0.069 0.000 0.893 201 N CB 0.372 38.889 38.487 0.049 0.000 0.973 201 N HN 0.317 nan 8.380 nan 0.000 0.456 202 Q N 0.134 119.974 119.800 0.066 0.000 2.222 202 Q HA 0.276 4.607 4.340 -0.015 0.000 0.206 202 Q C -0.055 175.982 176.000 0.062 0.000 0.877 202 Q CA -0.039 55.798 55.803 0.056 0.000 0.958 202 Q CB 0.687 29.451 28.738 0.044 0.000 1.075 202 Q HN 0.222 nan 8.270 nan 0.000 0.483 203 L N 0.128 121.401 121.223 0.084 0.000 2.399 203 L HA 0.095 4.426 4.340 -0.015 0.000 0.265 203 L C 1.133 178.050 176.870 0.078 0.000 1.089 203 L CA -0.527 54.362 54.840 0.082 0.000 0.802 203 L CB 0.571 42.700 42.059 0.117 0.000 1.180 203 L HN 0.166 nan 8.230 nan 0.000 0.454 204 L N 1.870 123.130 121.223 0.060 0.000 1.997 204 L HA -0.135 4.196 4.340 -0.015 0.000 0.216 204 L C 0.321 177.240 176.870 0.082 0.000 1.074 204 L CA 2.070 56.949 54.840 0.065 0.000 0.763 204 L CB -0.235 41.857 42.059 0.054 0.000 0.890 204 L HN 0.350 nan 8.230 nan 0.000 0.434 205 L N -1.150 120.122 121.223 0.082 0.000 2.330 205 L HA 0.710 5.041 4.340 -0.015 0.000 0.271 205 L C 0.186 177.145 176.870 0.148 0.000 1.013 205 L CA 0.118 55.018 54.840 0.100 0.000 0.816 205 L CB 1.056 43.154 42.059 0.065 0.000 1.287 205 L HN 0.295 nan 8.230 nan 0.000 0.435 206 G N 1.392 110.279 108.800 0.144 0.000 2.879 206 G HA2 0.196 4.147 3.960 -0.015 0.000 0.686 206 G HA3 0.196 4.147 3.960 -0.015 0.000 0.686 206 G C -0.924 174.049 174.900 0.123 0.000 1.115 206 G CA -0.535 44.664 45.100 0.165 0.000 0.770 206 G HN 0.833 nan 8.290 nan 0.000 0.601 207 E N 0.216 120.471 120.200 0.092 0.000 2.343 207 E HA 0.740 5.081 4.350 -0.015 0.000 0.286 207 E C 0.118 176.750 176.600 0.054 0.000 0.915 207 E CA 0.678 57.119 56.400 0.068 0.000 0.784 207 E CB 1.385 31.125 29.700 0.066 0.000 1.251 207 E HN 2.175 nan 8.360 nan 0.000 0.407 208 G N 2.462 111.286 108.800 0.040 0.000 2.338 208 G HA2 0.181 4.132 3.960 -0.015 0.000 0.295 208 G HA3 0.181 4.132 3.960 -0.015 0.000 0.295 208 G C -0.615 174.315 174.900 0.049 0.000 1.461 208 G CA -0.437 44.688 45.100 0.042 0.000 0.817 208 G HN 0.395 nan 8.290 nan 0.000 0.556 209 D N -0.795 119.667 120.400 0.104 0.000 2.324 209 D HA 0.169 4.800 4.640 -0.015 0.000 0.212 209 D C 0.233 176.639 176.300 0.176 0.000 0.984 209 D CA 1.099 55.202 54.000 0.172 0.000 0.885 209 D CB 0.310 41.279 40.800 0.282 0.000 0.996 209 D HN 0.369 nan 8.370 nan 0.000 0.505 210 H N -0.973 118.058 119.070 -0.065 0.000 2.731 210 H HA 0.716 5.263 4.556 -0.015 0.000 0.368 210 H C -0.653 174.558 175.328 -0.196 0.000 1.168 210 H CA -1.079 54.902 56.048 -0.113 0.000 1.181 210 H CB 1.843 31.563 29.762 -0.070 0.000 1.743 210 H HN -0.141 nan 8.280 nan 0.000 0.547 211 A N 1.514 124.178 122.820 -0.259 0.000 2.330 211 A HA 0.610 4.921 4.320 -0.015 0.000 0.313 211 A C -0.721 176.631 177.584 -0.387 0.000 1.124 211 A CA -0.622 51.134 52.037 -0.469 0.000 0.774 211 A CB 0.861 19.172 19.000 -1.150 0.000 1.198 211 A HN 0.739 nan 8.150 nan 0.000 0.465 212 E N 0.403 120.476 120.200 -0.212 0.000 2.343 212 E HA 0.673 5.014 4.350 -0.015 0.000 0.270 212 E C -0.941 175.535 176.600 -0.207 0.000 0.895 212 E CA -0.757 55.509 56.400 -0.224 0.000 0.767 212 E CB 2.556 32.263 29.700 0.011 0.000 1.248 212 E HN 0.728 nan 8.360 nan 0.000 0.440 213 T N -0.680 113.600 114.554 -0.456 0.000 2.933 213 T HA 0.569 4.910 4.350 -0.015 0.000 0.305 213 T C -1.602 172.799 174.700 -0.498 0.000 1.092 213 T CA -0.613 61.279 62.100 -0.347 0.000 1.008 213 T CB 0.590 69.267 68.868 -0.318 0.000 1.102 213 T HN 0.376 nan 8.240 nan 0.000 0.469 214 Y N 1.424 121.738 120.300 0.024 0.000 2.326 214 Y HA 0.643 5.184 4.550 -0.015 0.000 0.329 214 Y C 0.492 176.387 175.900 -0.009 0.000 0.973 214 Y CA -0.713 57.455 58.100 0.114 0.000 1.162 214 Y CB 2.447 41.087 38.460 0.300 0.000 1.147 214 Y HN 0.945 nan 8.280 nan 0.000 0.456 215 T N 1.885 116.404 114.554 -0.059 0.000 2.916 215 T HA 0.841 5.182 4.350 -0.015 0.000 0.298 215 T C -0.548 174.162 174.700 0.017 0.000 1.031 215 T CA -0.530 61.545 62.100 -0.041 0.000 0.993 215 T CB 1.227 70.001 68.868 -0.157 0.000 1.045 215 T HN 0.872 nan 8.240 nan 0.000 0.454 216 G N 1.178 110.091 108.800 0.190 0.000 2.571 216 G HA2 0.770 4.721 3.960 -0.015 0.000 0.304 216 G HA3 0.770 4.721 3.960 -0.015 0.000 0.304 216 G C -0.470 174.555 174.900 0.209 0.000 1.314 216 G CA -0.483 44.771 45.100 0.257 0.000 0.975 216 G HN 1.055 nan 8.290 nan 0.000 0.485 217 G N -0.912 108.004 108.800 0.194 0.000 2.695 217 G HA2 0.701 4.653 3.960 -0.015 0.000 0.290 217 G HA3 0.701 4.653 3.960 -0.015 0.000 0.290 217 G C -2.190 172.883 174.900 0.288 0.000 1.410 217 G CA -0.650 44.580 45.100 0.218 0.000 0.844 217 G HN 0.813 nan 8.290 nan 0.000 0.478 218 L N -0.085 121.315 121.223 0.295 0.000 2.434 218 L HA 0.832 5.163 4.340 -0.015 0.000 0.260 218 L C -0.635 176.319 176.870 0.140 0.000 0.983 218 L CA -0.764 54.209 54.840 0.221 0.000 0.820 218 L CB 2.475 44.626 42.059 0.154 0.000 1.361 218 L HN 0.706 nan 8.230 nan 0.000 0.410 219 K N 2.422 122.825 120.400 0.005 0.000 2.542 219 K HA 0.419 4.730 4.320 -0.015 0.000 0.259 219 K C -2.311 174.182 176.600 -0.177 0.000 0.932 219 K CA -0.648 55.520 56.287 -0.199 0.000 0.820 219 K CB 1.936 34.122 32.500 -0.523 0.000 1.345 219 K HN 0.517 nan 8.250 nan 0.000 0.432 220 Y N 2.563 122.647 120.300 -0.359 0.000 2.338 220 Y HA 0.413 4.954 4.550 -0.014 0.000 0.333 220 Y C -1.584 174.127 175.900 -0.315 0.000 0.968 220 Y CA -0.652 57.283 58.100 -0.276 0.000 1.123 220 Y CB 1.649 39.994 38.460 -0.192 0.000 1.165 220 Y HN 0.671 nan 8.280 nan 0.000 0.452 221 D N 5.013 124.882 120.400 -0.886 0.000 2.336 221 D HA 0.686 5.317 4.640 -0.015 0.000 0.248 221 D C -1.667 174.276 176.300 -0.595 0.000 1.326 221 D CA 0.055 53.734 54.000 -0.534 0.000 0.973 221 D CB 0.754 41.424 40.800 -0.216 0.000 1.255 221 D HN 0.822 nan 8.370 nan 0.000 0.558 222 A N 3.118 125.606 122.820 -0.553 0.000 2.586 222 A HA 0.542 4.853 4.320 -0.015 0.000 0.296 222 A C -0.244 177.259 177.584 -0.135 0.000 1.040 222 A CA -0.587 51.246 52.037 -0.340 0.000 0.701 222 A CB 0.306 19.074 19.000 -0.387 0.000 1.277 222 A HN 0.512 nan 8.150 nan 0.000 0.413 223 N N 1.588 120.235 118.700 -0.087 0.000 2.758 223 N HA -0.200 4.531 4.740 -0.015 0.000 0.248 223 N C 0.189 175.676 175.510 -0.038 0.000 1.076 223 N CA 0.740 53.777 53.050 -0.021 0.000 0.696 223 N CB -0.976 37.546 38.487 0.058 0.000 0.979 223 N HN 0.869 nan 8.380 nan 0.000 0.550 224 N N -2.188 116.423 118.700 -0.149 0.000 2.800 224 N HA -0.174 4.557 4.740 -0.015 0.000 0.250 224 N C -0.882 174.448 175.510 -0.300 0.000 1.078 224 N CA 1.262 54.114 53.050 -0.331 0.000 0.804 224 N CB -0.715 37.428 38.487 -0.573 0.000 1.135 224 N HN 0.519 nan 8.380 nan 0.000 0.565 225 I N 0.313 120.855 120.570 -0.045 0.000 2.474 225 I HA 0.350 4.511 4.170 -0.015 0.000 0.294 225 I C -0.136 176.051 176.117 0.117 0.000 1.005 225 I CA -0.660 60.708 61.300 0.113 0.000 1.113 225 I CB 1.453 39.618 38.000 0.275 0.000 1.289 225 I HN -0.026 nan 8.210 nan 0.000 0.436 226 Y N 6.401 126.704 120.300 0.005 0.000 2.346 226 Y HA 0.569 5.111 4.550 -0.014 0.000 0.332 226 Y C -1.541 174.386 175.900 0.045 0.000 0.985 226 Y CA -0.788 57.297 58.100 -0.026 0.000 1.112 226 Y CB 1.359 39.772 38.460 -0.080 0.000 1.170 226 Y HN 0.369 nan 8.280 nan 0.000 0.447 227 L N 5.656 126.589 121.223 -0.484 0.000 2.439 227 L HA 0.868 5.199 4.340 -0.015 0.000 0.270 227 L C -1.337 175.282 176.870 -0.417 0.000 0.972 227 L CA -0.338 54.341 54.840 -0.268 0.000 0.836 227 L CB 1.196 43.231 42.059 -0.041 0.000 1.255 227 L HN 0.844 nan 8.230 nan 0.000 0.404 228 A N 2.642 125.304 122.820 -0.264 0.000 2.572 228 A HA 0.837 5.149 4.320 -0.015 0.000 0.295 228 A C -0.969 176.605 177.584 -0.016 0.000 1.072 228 A CA -0.463 51.483 52.037 -0.152 0.000 0.691 228 A CB 2.240 21.149 19.000 -0.152 0.000 1.291 228 A HN 0.545 nan 8.150 nan 0.000 0.404 229 T N 0.471 115.053 114.554 0.046 0.000 2.923 229 T HA 0.604 4.945 4.350 -0.015 0.000 0.311 229 T C -1.803 172.958 174.700 0.101 0.000 1.183 229 T CA -0.382 61.737 62.100 0.032 0.000 1.020 229 T CB 1.554 70.476 68.868 0.090 0.000 1.165 229 T HN 0.911 nan 8.240 nan 0.000 0.482 230 Q N 3.156 122.979 119.800 0.037 0.000 2.359 230 Q HA 0.439 4.770 4.340 -0.015 0.000 0.274 230 Q C -2.243 173.892 176.000 0.225 0.000 1.074 230 Q CA -0.696 55.175 55.803 0.114 0.000 0.810 230 Q CB 2.356 31.118 28.738 0.040 0.000 1.342 230 Q HN 0.822 nan 8.270 nan 0.000 0.427 231 Y N 1.281 121.679 120.300 0.164 0.000 2.421 231 Y HA 0.594 5.135 4.550 -0.015 0.000 0.339 231 Y C -1.461 174.526 175.900 0.145 0.000 0.996 231 Y CA -0.239 57.999 58.100 0.229 0.000 1.046 231 Y CB 2.405 41.035 38.460 0.283 0.000 1.226 231 Y HN 0.614 nan 8.280 nan 0.000 0.445 232 T N 5.614 119.817 114.554 -0.584 0.000 2.956 232 T HA 0.342 4.683 4.350 -0.015 0.000 0.312 232 T C -1.968 172.415 174.700 -0.528 0.000 1.151 232 T CA -0.535 61.332 62.100 -0.388 0.000 1.024 232 T CB 1.552 70.309 68.868 -0.185 0.000 1.140 232 T HN 0.762 nan 8.240 nan 0.000 0.473 233 Q N 2.213 121.867 119.800 -0.244 0.000 2.330 233 Q HA 0.639 4.970 4.340 -0.015 0.000 0.269 233 Q C -0.720 175.201 176.000 -0.132 0.000 1.022 233 Q CA -0.694 54.998 55.803 -0.185 0.000 0.796 233 Q CB 1.585 30.307 28.738 -0.027 0.000 1.271 233 Q HN 0.810 nan 8.270 nan 0.000 0.450 234 T N 0.385 114.774 114.554 -0.275 0.000 2.912 234 T HA 0.578 4.919 4.350 -0.015 0.000 0.288 234 T C -1.145 173.239 174.700 -0.526 0.000 1.030 234 T CA -0.411 61.530 62.100 -0.265 0.000 1.020 234 T CB 0.848 69.636 68.868 -0.132 0.000 1.056 234 T HN 0.445 nan 8.240 nan 0.000 0.480 235 Y N 1.808 122.119 120.300 0.019 0.000 2.426 235 Y HA 0.429 4.970 4.550 -0.015 0.000 0.325 235 Y C 0.666 176.537 175.900 -0.049 0.000 0.989 235 Y CA -1.022 57.089 58.100 0.018 0.000 1.284 235 Y CB 0.837 39.328 38.460 0.053 0.000 1.104 235 Y HN 0.832 nan 8.280 nan 0.000 0.481 236 N N 1.101 119.847 118.700 0.076 0.000 2.741 236 N HA -0.224 4.508 4.740 -0.015 0.000 0.250 236 N C 0.462 175.907 175.510 -0.109 0.000 1.115 236 N CA 1.059 54.114 53.050 0.008 0.000 0.724 236 N CB -0.854 37.603 38.487 -0.049 0.000 1.090 236 N HN 0.749 nan 8.380 nan 0.000 0.558 237 A N -0.942 121.882 122.820 0.005 0.000 1.997 237 A HA 0.158 4.470 4.320 -0.015 0.000 0.198 237 A C 0.905 178.693 177.584 0.339 0.000 1.449 237 A CA 1.173 53.237 52.037 0.045 0.000 0.908 237 A CB 0.022 18.951 19.000 -0.119 0.000 0.984 237 A HN 0.335 nan 8.150 nan 0.000 0.487 238 T N 0.531 115.220 114.554 0.225 0.000 2.794 238 T HA 0.518 4.859 4.350 -0.015 0.000 0.296 238 T C -0.033 174.759 174.700 0.153 0.000 0.949 238 T CA -0.604 61.606 62.100 0.184 0.000 1.101 238 T CB 0.757 69.670 68.868 0.075 0.000 0.905 238 T HN 0.341 nan 8.240 nan 0.000 0.516 239 R N 1.718 122.228 120.500 0.016 0.000 2.623 239 R HA 0.433 4.764 4.340 -0.015 0.000 0.271 239 R C 0.234 176.433 176.300 -0.167 0.000 1.043 239 R CA -0.277 55.673 56.100 -0.251 0.000 1.083 239 R CB 0.367 30.489 30.300 -0.297 0.000 0.974 239 R HN 0.837 nan 8.270 nan 0.000 0.436 240 A N 2.793 125.486 122.820 -0.212 0.000 2.654 240 A HA 0.511 4.822 4.320 -0.015 0.000 0.345 240 A C 0.825 178.302 177.584 -0.178 0.000 1.368 240 A CA 0.116 52.060 52.037 -0.155 0.000 0.895 240 A CB 0.033 18.953 19.000 -0.134 0.000 1.143 240 A HN 0.929 nan 8.150 nan 0.000 0.490 241 G N 1.894 110.600 108.800 -0.156 0.000 2.614 241 G HA2 -0.189 3.762 3.960 -0.015 0.000 0.303 241 G HA3 -0.189 3.762 3.960 -0.015 0.000 0.303 241 G C 0.744 175.546 174.900 -0.164 0.000 1.270 241 G CA 0.766 45.779 45.100 -0.145 0.000 0.988 241 G HN 2.113 nan 8.290 nan 0.000 0.551 249 G N 0.152 108.847 108.800 -0.175 0.000 2.491 249 G HA2 0.244 4.195 3.960 -0.015 0.000 0.183 249 G HA3 0.244 4.195 3.960 -0.015 0.000 0.183 249 G C -2.007 172.673 174.900 -0.366 0.000 1.221 249 G CA -0.563 44.427 45.100 -0.182 0.000 0.996 249 G HN -0.152 nan 8.290 nan 0.000 0.474 250 F N 1.468 121.431 119.950 0.021 0.000 2.522 250 F HA 0.760 5.278 4.527 -0.015 0.000 0.324 250 F C 0.817 176.628 175.800 0.018 0.000 1.077 250 F CA -0.134 57.883 58.000 0.029 0.000 0.944 250 F CB 2.315 41.352 39.000 0.062 0.000 1.175 250 F HN 0.689 nan 8.300 nan 0.000 0.468 251 A N 2.128 125.063 122.820 0.191 0.000 2.409 251 A HA 0.252 4.563 4.320 -0.015 0.000 0.262 251 A C 0.730 178.386 177.584 0.120 0.000 1.113 251 A CA -0.425 51.675 52.037 0.105 0.000 0.790 251 A CB -0.022 19.009 19.000 0.051 0.000 1.046 251 A HN 0.965 nan 8.150 nan 0.000 0.496 252 N N 0.537 119.300 118.700 0.105 0.000 2.272 252 N HA -0.091 4.640 4.740 -0.015 0.000 0.185 252 N C 0.396 175.972 175.510 0.110 0.000 1.014 252 N CA 1.806 54.924 53.050 0.114 0.000 0.870 252 N CB 0.017 38.569 38.487 0.109 0.000 0.975 252 N HN 0.720 nan 8.380 nan 0.000 0.433 253 K N -0.838 119.588 120.400 0.043 0.000 2.583 253 K HA 0.613 4.925 4.320 -0.015 0.000 0.260 253 K C -2.148 174.404 176.600 -0.080 0.000 0.931 253 K CA -0.617 55.629 56.287 -0.069 0.000 0.849 253 K CB 1.390 33.893 32.500 0.005 0.000 1.347 253 K HN -0.035 nan 8.250 nan 0.000 0.425 254 A N 2.841 125.568 122.820 -0.155 0.000 2.609 254 A HA 0.605 4.916 4.320 -0.015 0.000 0.291 254 A C -1.897 175.615 177.584 -0.119 0.000 1.096 254 A CA -0.742 51.241 52.037 -0.090 0.000 0.684 254 A CB 2.123 21.093 19.000 -0.050 0.000 1.282 254 A HN 0.610 nan 8.150 nan 0.000 0.412 255 Q N 0.995 120.758 119.800 -0.062 0.000 2.321 255 Q HA 0.472 4.803 4.340 -0.015 0.000 0.270 255 Q C -1.324 174.649 176.000 -0.045 0.000 1.032 255 Q CA -0.733 55.024 55.803 -0.077 0.000 0.784 255 Q CB 2.137 30.912 28.738 0.062 0.000 1.264 255 Q HN 0.682 nan 8.270 nan 0.000 0.448 256 N N 2.025 120.640 118.700 -0.142 0.000 2.321 256 N HA 0.567 5.298 4.740 -0.015 0.000 0.299 256 N C -1.599 173.964 175.510 0.088 0.000 1.048 256 N CA -0.338 52.695 53.050 -0.027 0.000 0.836 256 N CB 1.728 40.190 38.487 -0.042 0.000 1.269 256 N HN 0.446 nan 8.380 nan 0.000 0.486 257 F N 0.523 120.489 119.950 0.027 0.000 2.581 257 F HA 0.412 4.930 4.527 -0.014 0.000 0.311 257 F C -0.994 174.847 175.800 0.069 0.000 1.113 257 F CA -0.579 57.502 58.000 0.136 0.000 0.935 257 F CB 1.618 40.773 39.000 0.258 0.000 1.232 257 F HN 0.360 nan 8.300 nan 0.000 0.445 258 E N 4.344 124.106 120.200 -0.729 0.000 2.314 258 E HA 0.708 5.049 4.350 -0.015 0.000 0.272 258 E C -1.681 174.522 176.600 -0.661 0.000 0.884 258 E CA -1.054 55.005 56.400 -0.569 0.000 0.753 258 E CB 3.017 32.582 29.700 -0.225 0.000 1.213 258 E HN 0.408 nan 8.360 nan 0.000 0.432 259 V N 0.749 120.434 119.914 -0.383 0.000 2.733 259 V HA 0.842 4.953 4.120 -0.015 0.000 0.306 259 V C -0.832 175.243 176.094 -0.032 0.000 1.084 259 V CA -0.841 61.353 62.300 -0.177 0.000 0.905 259 V CB 1.613 33.405 31.823 -0.051 0.000 1.010 259 V HN 0.772 nan 8.190 nan 0.000 0.424 260 A N 2.978 125.806 122.820 0.014 0.000 2.449 260 A HA 1.056 5.367 4.320 -0.015 0.000 0.302 260 A C -0.525 177.112 177.584 0.088 0.000 1.048 260 A CA -0.214 51.868 52.037 0.075 0.000 0.708 260 A CB 2.058 21.133 19.000 0.126 0.000 1.274 260 A HN 1.981 nan 8.150 nan 0.000 0.410 261 A N 1.726 124.613 122.820 0.112 0.000 2.488 261 A HA 0.787 5.098 4.320 -0.015 0.000 0.298 261 A C -0.916 176.751 177.584 0.138 0.000 1.044 261 A CA -0.429 51.676 52.037 0.113 0.000 0.693 261 A CB 1.263 20.310 19.000 0.078 0.000 1.272 261 A HN 1.336 nan 8.150 nan 0.000 0.402 262 Q N 0.875 120.773 119.800 0.163 0.000 2.522 262 Q HA 0.635 4.966 4.340 -0.015 0.000 0.285 262 Q C -2.064 174.005 176.000 0.114 0.000 0.982 262 Q CA -0.838 55.041 55.803 0.127 0.000 0.805 262 Q CB 1.878 30.673 28.738 0.094 0.000 1.457 262 Q HN 0.734 nan 8.270 nan 0.000 0.394 263 Y N 0.835 121.074 120.300 -0.101 0.000 2.425 263 Y HA 0.390 4.932 4.550 -0.014 0.000 0.344 263 Y C -1.294 174.408 175.900 -0.331 0.000 0.969 263 Y CA -0.629 57.339 58.100 -0.221 0.000 1.052 263 Y CB 2.609 40.872 38.460 -0.328 0.000 1.215 263 Y HN 0.772 nan 8.280 nan 0.000 0.451 264 Q N 5.366 124.570 119.800 -0.994 0.000 2.466 264 Q HA 0.380 4.711 4.340 -0.015 0.000 0.242 264 Q C -1.886 173.714 176.000 -0.667 0.000 1.046 264 Q CA -0.338 55.062 55.803 -0.671 0.000 0.841 264 Q CB -0.075 28.390 28.738 -0.456 0.000 1.193 264 Q HN 0.510 nan 8.270 nan 0.000 0.508 265 F N 2.776 122.559 119.950 -0.279 0.000 2.529 265 F HA 0.021 4.539 4.527 -0.015 0.000 0.365 265 F C 1.599 177.266 175.800 -0.221 0.000 1.102 265 F CA -0.025 57.871 58.000 -0.174 0.000 1.271 265 F CB 0.649 39.395 39.000 -0.424 0.000 1.120 265 F HN 0.659 nan 8.300 nan 0.000 0.579 266 D N 2.629 123.150 120.400 0.202 0.000 2.228 266 D HA -0.292 4.339 4.640 -0.015 0.000 0.203 266 D C 1.368 177.768 176.300 0.167 0.000 0.988 266 D CA 1.432 55.516 54.000 0.139 0.000 0.864 266 D CB -0.715 40.203 40.800 0.196 0.000 0.928 266 D HN 0.559 nan 8.370 nan 0.000 0.469 267 F N -1.518 118.522 119.950 0.150 0.000 2.692 267 F HA 0.600 5.118 4.527 -0.015 0.000 0.303 267 F C 1.567 177.457 175.800 0.151 0.000 1.114 267 F CA -0.261 57.818 58.000 0.131 0.000 1.361 267 F CB 0.556 39.630 39.000 0.122 0.000 1.063 267 F HN 0.133 nan 8.300 nan 0.000 0.550 268 G N 0.628 109.299 108.800 -0.214 0.000 2.339 268 G HA2 -0.245 3.706 3.960 -0.015 0.000 0.209 268 G HA3 -0.245 3.706 3.960 -0.015 0.000 0.209 268 G C -0.270 174.509 174.900 -0.201 0.000 1.015 268 G CA -0.188 44.748 45.100 -0.273 0.000 0.635 268 G HN 0.436 nan 8.290 nan 0.000 0.499 269 L N 1.712 122.806 121.223 -0.215 0.000 2.416 269 L HA 0.743 5.074 4.340 -0.015 0.000 0.272 269 L C 0.722 177.637 176.870 0.076 0.000 1.161 269 L CA 0.104 54.989 54.840 0.075 0.000 0.845 269 L CB 0.842 42.993 42.059 0.153 0.000 1.119 269 L HN 0.340 nan 8.230 nan 0.000 0.464 270 R N 6.541 127.101 120.500 0.099 0.000 2.629 270 R HA 0.416 4.747 4.340 -0.015 0.000 0.275 270 R C -2.679 173.658 176.300 0.062 0.000 1.719 270 R CA -1.526 54.592 56.100 0.030 0.000 1.472 270 R CB 0.811 31.153 30.300 0.069 0.000 1.237 270 R HN 0.485 nan 8.270 nan 0.000 0.589 271 P HA 0.047 nan 4.420 nan 0.000 0.272 271 P C -0.882 176.472 177.300 0.089 0.000 1.223 271 P CA -0.034 63.133 63.100 0.112 0.000 0.784 271 P CB 1.694 33.486 31.700 0.152 0.000 0.923 272 S N 0.972 116.736 115.700 0.106 0.000 2.536 272 S HA 0.564 5.025 4.470 -0.015 0.000 0.271 272 S C -1.472 173.199 174.600 0.118 0.000 1.134 272 S CA -0.564 57.699 58.200 0.105 0.000 0.897 272 S CB 0.977 64.233 63.200 0.093 0.000 1.094 272 S HN 0.170 nan 8.310 nan 0.000 0.473 273 V N 2.509 122.490 119.914 0.113 0.000 2.760 273 V HA 0.987 5.098 4.120 -0.015 0.000 0.309 273 V C 0.014 176.172 176.094 0.107 0.000 1.077 273 V CA -0.150 62.218 62.300 0.113 0.000 0.910 273 V CB 1.282 33.165 31.823 0.101 0.000 1.008 273 V HN 1.295 nan 8.190 nan 0.000 0.424 274 A N 3.594 126.480 122.820 0.110 0.000 2.602 274 A HA 0.941 5.252 4.320 -0.015 0.000 0.290 274 A C -2.145 175.501 177.584 0.103 0.000 1.114 274 A CA -0.609 51.482 52.037 0.090 0.000 0.683 274 A CB 2.044 21.080 19.000 0.060 0.000 1.281 274 A HN 1.309 nan 8.150 nan 0.000 0.416 275 Y N 0.256 120.500 120.300 -0.093 0.000 2.513 275 Y HA 0.690 5.231 4.550 -0.015 0.000 0.340 275 Y C -1.599 174.169 175.900 -0.219 0.000 1.055 275 Y CA -0.871 57.147 58.100 -0.136 0.000 1.020 275 Y CB 1.696 40.137 38.460 -0.033 0.000 1.301 275 Y HN 1.049 nan 8.280 nan 0.000 0.453 276 L N 3.901 124.442 121.223 -1.137 0.000 2.506 276 L HA 0.763 5.094 4.340 -0.015 0.000 0.257 276 L C -1.913 174.451 176.870 -0.843 0.000 0.964 276 L CA -1.062 53.264 54.840 -0.856 0.000 0.836 276 L CB 2.382 44.090 42.059 -0.585 0.000 1.384 276 L HN 0.799 nan 8.230 nan 0.000 0.410 277 Q N 0.994 120.565 119.800 -0.381 0.000 2.435 277 Q HA 0.683 5.014 4.340 -0.015 0.000 0.282 277 Q C -1.825 174.162 176.000 -0.022 0.000 1.020 277 Q CA -0.712 54.985 55.803 -0.176 0.000 0.820 277 Q CB 2.348 31.046 28.738 -0.067 0.000 1.436 277 Q HN 0.676 nan 8.270 nan 0.000 0.395 278 S N 1.372 117.062 115.700 -0.017 0.000 2.659 278 S HA 0.483 4.944 4.470 -0.015 0.000 0.312 278 S C -1.375 173.233 174.600 0.013 0.000 1.114 278 S CA -0.604 57.598 58.200 0.003 0.000 1.063 278 S CB 0.996 64.188 63.200 -0.014 0.000 0.996 278 S HN 0.478 nan 8.310 nan 0.000 0.478 279 K N 3.319 123.735 120.400 0.026 0.000 2.323 279 K HA 0.563 4.874 4.320 -0.015 0.000 0.259 279 K C -0.100 176.508 176.600 0.014 0.000 0.947 279 K CA -0.466 55.839 56.287 0.029 0.000 0.819 279 K CB 1.292 33.823 32.500 0.052 0.000 1.109 279 K HN 0.808 nan 8.250 nan 0.000 0.429 280 G N 3.373 112.179 108.800 0.011 0.000 2.388 280 G HA2 0.455 4.406 3.960 -0.015 0.000 0.330 280 G HA3 0.455 4.406 3.960 -0.015 0.000 0.330 280 G C -0.780 174.134 174.900 0.024 0.000 1.142 280 G CA -0.491 44.614 45.100 0.009 0.000 0.908 280 G HN 0.356 nan 8.290 nan 0.000 0.473 281 K N 1.724 122.142 120.400 0.029 0.000 2.259 281 K HA 0.344 4.655 4.320 -0.015 0.000 0.252 281 K C -0.782 175.852 176.600 0.057 0.000 0.936 281 K CA -0.733 55.580 56.287 0.044 0.000 0.810 281 K CB 1.878 34.405 32.500 0.045 0.000 1.143 281 K HN 0.601 nan 8.250 nan 0.000 0.427 282 D N 2.059 122.499 120.400 0.066 0.000 3.082 282 D HA -0.181 4.450 4.640 -0.015 0.000 0.234 282 D C -0.356 175.997 176.300 0.088 0.000 1.159 282 D CA 0.612 54.658 54.000 0.076 0.000 0.875 282 D CB -0.881 39.963 40.800 0.074 0.000 0.946 282 D HN 0.407 nan 8.370 nan 0.000 0.411 283 L N 1.100 122.386 121.223 0.106 0.000 2.865 283 L HA 0.162 4.493 4.340 -0.015 0.000 0.233 283 L C 0.887 177.869 176.870 0.186 0.000 1.320 283 L CA -0.412 54.501 54.840 0.120 0.000 1.225 283 L CB -0.567 41.541 42.059 0.083 0.000 1.542 283 L HN 0.185 nan 8.230 nan 0.000 0.432 284 N N 2.176 120.960 118.700 0.140 0.000 2.689 284 N HA -0.245 4.486 4.740 -0.015 0.000 0.263 284 N C 1.009 176.601 175.510 0.136 0.000 0.987 284 N CA 0.555 53.682 53.050 0.129 0.000 0.782 284 N CB -0.578 37.984 38.487 0.125 0.000 0.903 284 N HN 0.922 nan 8.380 nan 0.000 0.547 285 G N -1.376 107.482 108.800 0.097 0.000 2.159 285 G HA2 -0.321 3.630 3.960 -0.015 0.000 0.227 285 G HA3 -0.321 3.630 3.960 -0.015 0.000 0.227 285 G C 0.098 174.961 174.900 -0.063 0.000 0.986 285 G CA 0.213 45.316 45.100 0.005 0.000 0.651 285 G HN 0.548 nan 8.290 nan 0.000 0.523 286 Y N 0.288 120.599 120.300 0.019 0.000 2.527 286 Y HA 0.418 4.959 4.550 -0.015 0.000 0.247 286 Y C 2.059 177.970 175.900 0.017 0.000 1.138 286 Y CA 0.821 58.931 58.100 0.016 0.000 1.228 286 Y CB 0.940 39.408 38.460 0.014 0.000 1.252 286 Y HN 0.982 nan 8.280 nan 0.000 0.531 287 G N 0.865 109.759 108.800 0.156 0.000 2.556 287 G HA2 -0.304 3.647 3.960 -0.015 0.000 0.283 287 G HA3 -0.304 3.647 3.960 -0.015 0.000 0.283 287 G C -0.892 174.066 174.900 0.096 0.000 1.177 287 G CA 0.204 45.364 45.100 0.101 0.000 0.978 287 G HN 0.182 nan 8.290 nan 0.000 0.554 288 D N 1.920 122.365 120.400 0.075 0.000 2.280 288 D HA 0.635 5.266 4.640 -0.015 0.000 0.236 288 D C 0.424 176.759 176.300 0.058 0.000 1.082 288 D CA 0.000 54.036 54.000 0.060 0.000 0.834 288 D CB 1.442 42.272 40.800 0.049 0.000 1.100 288 D HN 0.422 nan 8.370 nan 0.000 0.486 289 Q N 1.024 120.851 119.800 0.045 0.000 2.484 289 Q HA 0.380 4.711 4.340 -0.015 0.000 0.285 289 Q C -1.000 175.011 176.000 0.019 0.000 1.097 289 Q CA -0.790 55.033 55.803 0.033 0.000 0.802 289 Q CB 2.417 31.166 28.738 0.018 0.000 1.444 289 Q HN 0.319 nan 8.270 nan 0.000 0.429 290 D N 1.189 121.598 120.400 0.016 0.000 2.225 290 D HA 0.322 4.954 4.640 -0.015 0.000 0.248 290 D C 0.827 177.123 176.300 -0.008 0.000 1.096 290 D CA -0.125 53.883 54.000 0.013 0.000 0.863 290 D CB 1.299 42.113 40.800 0.023 0.000 1.156 290 D HN 0.412 nan 8.370 nan 0.000 0.450 291 I N 1.371 121.933 120.570 -0.014 0.000 3.526 291 I HA 0.170 4.331 4.170 -0.015 0.000 0.294 291 I C 0.555 176.657 176.117 -0.025 0.000 1.229 291 I CA 0.272 61.553 61.300 -0.031 0.000 1.408 291 I CB 0.524 38.502 38.000 -0.036 0.000 1.127 291 I HN 0.105 nan 8.210 nan 0.000 0.439 292 L N 0.938 122.154 121.223 -0.012 0.000 2.545 292 L HA 0.460 4.791 4.340 -0.015 0.000 0.258 292 L C -1.489 175.376 176.870 -0.007 0.000 0.942 292 L CA -0.519 54.324 54.840 0.005 0.000 0.855 292 L CB 2.034 44.096 42.059 0.005 0.000 1.374 292 L HN -0.071 nan 8.230 nan 0.000 0.411 293 K N 3.910 124.331 120.400 0.036 0.000 2.575 293 K HA 0.426 4.737 4.320 -0.015 0.000 0.271 293 K C -2.330 174.305 176.600 0.059 0.000 1.013 293 K CA -0.527 55.735 56.287 -0.042 0.000 0.939 293 K CB 1.252 33.750 32.500 -0.003 0.000 1.328 293 K HN 0.616 nan 8.250 nan 0.000 0.450 294 Y N -0.781 119.382 120.300 -0.228 0.000 2.713 294 Y HA 0.633 5.174 4.550 -0.015 0.000 0.335 294 Y C -2.003 173.810 175.900 -0.145 0.000 1.222 294 Y CA -1.178 56.823 58.100 -0.166 0.000 1.061 294 Y CB 1.000 39.345 38.460 -0.192 0.000 1.314 294 Y HN 0.001 nan 8.280 nan 0.000 0.453 295 V N 2.211 122.211 119.914 0.143 0.000 2.495 295 V HA 0.403 4.514 4.120 -0.015 0.000 0.298 295 V C -1.081 175.096 176.094 0.139 0.000 1.031 295 V CA -0.571 61.810 62.300 0.136 0.000 0.871 295 V CB 1.581 33.500 31.823 0.160 0.000 0.988 295 V HN 0.856 nan 8.190 nan 0.000 0.432 296 D N 2.885 123.371 120.400 0.145 0.000 2.505 296 D HA 0.586 5.217 4.640 -0.015 0.000 0.249 296 D C -1.696 174.697 176.300 0.155 0.000 1.082 296 D CA -0.214 53.892 54.000 0.176 0.000 0.839 296 D CB 2.610 43.580 40.800 0.284 0.000 1.317 296 D HN 0.348 nan 8.370 nan 0.000 0.497 297 V N 2.869 122.885 119.914 0.170 0.000 2.569 297 V HA 0.798 4.909 4.120 -0.015 0.000 0.301 297 V C 0.098 176.335 176.094 0.240 0.000 1.044 297 V CA -0.046 62.369 62.300 0.192 0.000 0.874 297 V CB 1.539 33.473 31.823 0.185 0.000 1.002 297 V HN 0.755 nan 8.190 nan 0.000 0.424 298 G N 3.835 112.754 108.800 0.199 0.000 2.606 298 G HA2 0.944 4.895 3.960 -0.015 0.000 0.300 298 G HA3 0.944 4.895 3.960 -0.015 0.000 0.300 298 G C -1.390 173.603 174.900 0.155 0.000 1.360 298 G CA 0.009 45.226 45.100 0.194 0.000 0.783 298 G HN 1.460 nan 8.290 nan 0.000 0.484 299 A N -1.032 121.877 122.820 0.149 0.000 2.604 299 A HA 0.889 5.200 4.320 -0.015 0.000 0.295 299 A C -0.648 177.009 177.584 0.120 0.000 1.067 299 A CA 0.240 52.353 52.037 0.128 0.000 0.683 299 A CB 1.658 20.742 19.000 0.141 0.000 1.281 299 A HN 1.909 nan 8.150 nan 0.000 0.407 300 T N -0.252 114.345 114.554 0.071 0.000 2.876 300 T HA 0.618 4.959 4.350 -0.015 0.000 0.289 300 T C -1.683 172.973 174.700 -0.072 0.000 1.014 300 T CA -0.310 61.781 62.100 -0.015 0.000 0.986 300 T CB 1.051 69.824 68.868 -0.159 0.000 1.021 300 T HN 1.059 nan 8.240 nan 0.000 0.458 301 Y N 4.428 124.565 120.300 -0.271 0.000 2.328 301 Y HA 0.586 5.127 4.550 -0.014 0.000 0.337 301 Y C -1.623 173.984 175.900 -0.489 0.000 0.966 301 Y CA -1.440 56.475 58.100 -0.309 0.000 1.136 301 Y CB 0.871 39.144 38.460 -0.311 0.000 1.170 301 Y HN 0.703 nan 8.280 nan 0.000 0.470 302 Y N 6.822 126.589 120.300 -0.888 0.000 2.367 302 Y HA 0.224 4.764 4.550 -0.016 0.000 0.342 302 Y C 0.250 175.695 175.900 -0.758 0.000 0.979 302 Y CA -0.420 57.310 58.100 -0.616 0.000 1.161 302 Y CB 0.467 38.714 38.460 -0.355 0.000 1.155 302 Y HN 0.660 nan 8.280 nan 0.000 0.503 303 F N 1.271 121.149 119.950 -0.120 0.000 2.234 303 F HA -0.074 4.444 4.527 -0.015 0.000 0.296 303 F C 0.729 176.546 175.800 0.027 0.000 1.089 303 F CA 0.831 58.830 58.000 -0.001 0.000 1.343 303 F CB -0.063 39.005 39.000 0.113 0.000 1.040 303 F HN 0.630 nan 8.300 nan 0.000 0.498 304 N N -1.402 117.440 118.700 0.237 0.000 3.427 304 N HA 0.047 4.778 4.740 -0.015 0.000 0.313 304 N C -0.589 174.996 175.510 0.124 0.000 1.491 304 N CA -0.731 52.403 53.050 0.139 0.000 0.870 304 N CB 0.082 38.649 38.487 0.133 0.000 1.763 304 N HN -0.059 nan 8.380 nan 0.000 0.502 305 K N -1.007 119.429 120.400 0.060 0.000 2.569 305 K HA 0.259 4.570 4.320 -0.015 0.000 0.193 305 K C -0.182 176.444 176.600 0.044 0.000 1.026 305 K CA 0.444 56.749 56.287 0.030 0.000 1.093 305 K CB -0.405 32.085 32.500 -0.018 0.000 0.849 305 K HN 0.424 nan 8.250 nan 0.000 0.509 306 N N -0.256 118.495 118.700 0.086 0.000 2.129 306 N HA 0.116 4.847 4.740 -0.015 0.000 0.222 306 N C -0.783 174.791 175.510 0.106 0.000 1.303 306 N CA -0.035 53.041 53.050 0.043 0.000 0.897 306 N CB 0.717 39.251 38.487 0.078 0.000 1.093 306 N HN 0.144 nan 8.380 nan 0.000 0.501 307 M N 1.081 120.811 119.600 0.216 0.000 2.484 307 M HA 0.351 4.822 4.480 -0.015 0.000 0.289 307 M C -1.575 174.953 176.300 0.380 0.000 1.206 307 M CA -0.293 55.191 55.300 0.305 0.000 0.892 307 M CB 2.222 35.007 32.600 0.308 0.000 1.712 307 M HN 0.063 nan 8.290 nan 0.000 0.462 308 S N 0.819 116.731 115.700 0.353 0.000 2.611 308 S HA 0.928 5.389 4.470 -0.015 0.000 0.268 308 S C -1.295 173.462 174.600 0.261 0.000 1.156 308 S CA -0.851 57.459 58.200 0.183 0.000 0.817 308 S CB 1.816 64.901 63.200 -0.193 0.000 1.122 308 S HN 0.717 nan 8.310 nan 0.000 0.466 309 T N 1.365 116.010 114.554 0.151 0.000 2.906 309 T HA 0.856 5.197 4.350 -0.015 0.000 0.295 309 T C -1.519 173.291 174.700 0.184 0.000 1.075 309 T CA -0.690 61.510 62.100 0.167 0.000 1.005 309 T CB 1.200 70.161 68.868 0.155 0.000 1.136 309 T HN 1.167 nan 8.240 nan 0.000 0.498 310 Y N -1.635 118.678 120.300 0.022 0.000 2.656 310 Y HA 0.822 5.363 4.550 -0.016 0.000 0.334 310 Y C -1.806 174.125 175.900 0.051 0.000 1.179 310 Y CA -1.467 56.638 58.100 0.008 0.000 1.050 310 Y CB 0.929 39.370 38.460 -0.032 0.000 1.308 310 Y HN 0.636 nan 8.280 nan 0.000 0.456 311 V N 1.603 121.645 119.914 0.212 0.000 2.808 311 V HA 0.674 4.785 4.120 -0.015 0.000 0.308 311 V C -1.984 174.250 176.094 0.234 0.000 1.099 311 V CA -0.197 62.201 62.300 0.164 0.000 0.920 311 V CB 1.904 33.793 31.823 0.110 0.000 1.014 311 V HN 0.938 nan 8.190 nan 0.000 0.425 312 D N 3.860 124.412 120.400 0.253 0.000 2.819 312 D HA 0.447 5.078 4.640 -0.015 0.000 0.232 312 D C -2.088 174.501 176.300 0.482 0.000 1.160 312 D CA -0.073 54.105 54.000 0.298 0.000 0.858 312 D CB 2.092 42.959 40.800 0.111 0.000 1.610 312 D HN 0.505 nan 8.370 nan 0.000 0.481 313 Y N 2.542 123.024 120.300 0.303 0.000 2.327 313 Y HA 0.330 4.871 4.550 -0.015 0.000 0.325 313 Y C -0.968 175.029 175.900 0.162 0.000 0.999 313 Y CA -1.010 57.225 58.100 0.225 0.000 1.195 313 Y CB 1.002 39.547 38.460 0.140 0.000 1.132 313 Y HN 0.225 nan 8.280 nan 0.000 0.455 314 K N 7.396 127.681 120.400 -0.192 0.000 2.248 314 K HA 0.518 4.829 4.320 -0.015 0.000 0.281 314 K C -1.201 175.037 176.600 -0.603 0.000 1.054 314 K CA -0.375 55.612 56.287 -0.499 0.000 0.903 314 K CB 0.433 32.309 32.500 -1.039 0.000 1.077 314 K HN 0.774 nan 8.250 nan 0.000 0.474 315 I N 4.297 124.603 120.570 -0.441 0.000 2.388 315 I HA 0.108 4.269 4.170 -0.015 0.000 0.281 315 I C -0.128 175.911 176.117 -0.130 0.000 1.046 315 I CA -0.900 60.191 61.300 -0.347 0.000 1.187 315 I CB 0.939 38.756 38.000 -0.305 0.000 1.351 315 I HN 0.538 nan 8.210 nan 0.000 0.472 316 N N 6.114 124.725 118.700 -0.148 0.000 2.452 316 N HA 0.176 4.907 4.740 -0.015 0.000 0.266 316 N C 0.523 176.025 175.510 -0.013 0.000 1.175 316 N CA 0.220 53.223 53.050 -0.079 0.000 0.945 316 N CB 1.202 39.612 38.487 -0.128 0.000 1.063 316 N HN 0.581 nan 8.380 nan 0.000 0.472 317 L N 2.990 124.233 121.223 0.034 0.000 2.607 317 L HA 0.222 4.553 4.340 -0.015 0.000 0.228 317 L C 0.739 177.630 176.870 0.035 0.000 1.123 317 L CA -0.055 54.813 54.840 0.046 0.000 0.890 317 L CB 0.013 42.124 42.059 0.087 0.000 1.103 317 L HN 0.344 nan 8.230 nan 0.000 0.468 318 L N 0.350 121.585 121.223 0.019 0.000 2.467 318 L HA 0.095 4.427 4.340 -0.015 0.000 0.270 318 L C -0.088 176.787 176.870 0.009 0.000 1.205 318 L CA 0.251 55.098 54.840 0.012 0.000 0.828 318 L CB 0.426 42.483 42.059 -0.003 0.000 1.101 318 L HN 0.013 nan 8.230 nan 0.000 0.479 319 D N 0.739 121.146 120.400 0.012 0.000 2.192 319 D HA 0.138 4.770 4.640 -0.015 0.000 0.246 319 D C -0.703 175.603 176.300 0.010 0.000 1.042 319 D CA -0.402 53.606 54.000 0.013 0.000 0.847 319 D CB 1.689 42.501 40.800 0.020 0.000 1.186 319 D HN 0.342 nan 8.370 nan 0.000 0.461 320 D N 1.119 121.524 120.400 0.008 0.000 2.417 320 D HA 0.030 4.661 4.640 -0.015 0.000 0.250 320 D C 0.994 177.304 176.300 0.017 0.000 1.166 320 D CA 0.367 54.371 54.000 0.008 0.000 0.881 320 D CB 0.529 41.333 40.800 0.006 0.000 1.164 320 D HN 0.500 nan 8.370 nan 0.000 0.467 321 N N 2.413 121.126 118.700 0.022 0.000 1.850 321 N HA -0.022 4.709 4.740 -0.015 0.000 0.230 321 N C 0.971 176.513 175.510 0.052 0.000 1.419 321 N CA -0.164 52.908 53.050 0.037 0.000 0.762 321 N CB 1.102 39.617 38.487 0.046 0.000 1.047 321 N HN 0.347 nan 8.380 nan 0.000 0.503 322 R N -0.575 119.920 120.500 -0.008 0.000 1.703 322 R HA -0.089 4.242 4.340 -0.015 0.000 0.201 322 R C 0.879 177.175 176.300 -0.006 0.000 0.717 322 R CA 1.384 57.483 56.100 -0.002 0.000 1.744 322 R CB -1.807 28.504 30.300 0.017 0.000 1.121 322 R HN 0.082 nan 8.270 nan 0.000 0.550 323 S N 0.123 115.825 115.700 0.003 0.000 2.387 323 S HA 0.076 4.537 4.470 -0.015 0.000 0.226 323 S C 1.670 176.242 174.600 -0.047 0.000 1.026 323 S CA 1.114 59.314 58.200 0.000 0.000 0.972 323 S CB 0.017 63.251 63.200 0.055 0.000 0.814 323 S HN 0.564 nan 8.310 nan 0.000 0.477 324 A N 0.564 123.330 122.820 -0.090 0.000 2.119 324 A HA 0.433 4.744 4.320 -0.015 0.000 0.216 324 A C 1.700 179.231 177.584 -0.088 0.000 1.152 324 A CA 0.935 52.905 52.037 -0.112 0.000 0.708 324 A CB -0.859 18.051 19.000 -0.151 0.000 0.805 324 A HN 0.977 nan 8.150 nan 0.000 0.460 325 G N -0.891 107.869 108.800 -0.067 0.000 2.149 325 G HA2 -0.205 3.746 3.960 -0.015 0.000 0.235 325 G HA3 -0.205 3.746 3.960 -0.015 0.000 0.235 325 G C 0.014 174.875 174.900 -0.065 0.000 1.018 325 G CA 0.205 45.269 45.100 -0.060 0.000 0.728 325 G HN 0.466 nan 8.290 nan 0.000 0.508 326 I N 1.330 121.860 120.570 -0.067 0.000 2.395 326 I HA 0.338 4.499 4.170 -0.015 0.000 0.289 326 I C 1.089 177.169 176.117 -0.061 0.000 1.023 326 I CA -0.218 61.041 61.300 -0.068 0.000 1.350 326 I CB 1.538 39.497 38.000 -0.069 0.000 1.409 326 I HN 0.207 nan 8.210 nan 0.000 0.507 327 S N 3.428 119.085 115.700 -0.071 0.000 2.565 327 S HA 0.197 4.658 4.470 -0.015 0.000 0.276 327 S C 0.865 175.418 174.600 -0.080 0.000 1.326 327 S CA -0.268 57.888 58.200 -0.074 0.000 1.045 327 S CB 0.624 63.770 63.200 -0.091 0.000 0.918 327 S HN 0.795 nan 8.310 nan 0.000 0.505 328 T N 0.491 115.005 114.554 -0.066 0.000 3.091 328 T HA 0.303 4.644 4.350 -0.015 0.000 0.277 328 T C -0.042 174.619 174.700 -0.065 0.000 0.996 328 T CA -0.477 61.587 62.100 -0.059 0.000 0.897 328 T CB -0.091 68.757 68.868 -0.033 0.000 1.109 328 T HN 0.536 nan 8.240 nan 0.000 0.534 329 D N 1.887 122.241 120.400 -0.076 0.000 2.432 329 D HA 0.347 4.978 4.640 -0.015 0.000 0.258 329 D C -0.670 175.560 176.300 -0.116 0.000 1.146 329 D CA -0.414 53.545 54.000 -0.067 0.000 1.015 329 D CB 1.081 41.856 40.800 -0.041 0.000 1.107 329 D HN 0.188 nan 8.370 nan 0.000 0.529 330 D N -0.375 119.978 120.400 -0.078 0.000 2.348 330 D HA 0.451 5.082 4.640 -0.015 0.000 0.249 330 D C -0.358 175.887 176.300 -0.092 0.000 1.110 330 D CA -0.259 53.678 54.000 -0.106 0.000 0.967 330 D CB 1.653 42.465 40.800 0.021 0.000 1.139 330 D HN -0.060 nan 8.370 nan 0.000 0.466 331 V N 0.251 120.079 119.914 -0.143 0.000 2.888 331 V HA 0.475 4.586 4.120 -0.015 0.000 0.309 331 V C -0.516 175.661 176.094 0.140 0.000 1.114 331 V CA -0.883 61.357 62.300 -0.101 0.000 0.940 331 V CB 2.299 33.872 31.823 -0.417 0.000 1.021 331 V HN 0.254 nan 8.190 nan 0.000 0.426 332 V N 2.377 122.453 119.914 0.269 0.000 2.531 332 V HA 0.883 4.994 4.120 -0.015 0.000 0.301 332 V C 0.141 176.477 176.094 0.404 0.000 1.034 332 V CA -0.365 62.173 62.300 0.396 0.000 0.865 332 V CB 1.779 33.788 31.823 0.310 0.000 0.995 332 V HN 1.130 nan 8.190 nan 0.000 0.424 333 A N 5.330 128.355 122.820 0.341 0.000 2.337 333 A HA 0.974 5.285 4.320 -0.015 0.000 0.331 333 A C -1.097 176.626 177.584 0.231 0.000 1.137 333 A CA -0.644 51.557 52.037 0.273 0.000 0.807 333 A CB 1.448 20.504 19.000 0.093 0.000 1.250 333 A HN 0.803 nan 8.150 nan 0.000 0.468 334 L N 1.403 122.724 121.223 0.163 0.000 2.505 334 L HA 0.682 5.013 4.340 -0.015 0.000 0.266 334 L C -0.042 176.702 176.870 -0.210 0.000 0.954 334 L CA -0.288 54.553 54.840 0.001 0.000 0.852 334 L CB 2.274 44.447 42.059 0.190 0.000 1.282 334 L HN 0.999 nan 8.230 nan 0.000 0.403 335 G N 3.700 112.104 108.800 -0.659 0.000 2.690 335 G HA2 0.627 4.578 3.960 -0.015 0.000 0.293 335 G HA3 0.627 4.578 3.960 -0.015 0.000 0.293 335 G C -2.253 172.389 174.900 -0.430 0.000 1.399 335 G CA -0.444 44.260 45.100 -0.660 0.000 0.890 335 G HN 0.395 nan 8.290 nan 0.000 0.485 336 L N 1.377 122.535 121.223 -0.108 0.000 2.406 336 L HA 0.772 5.104 4.340 -0.015 0.000 0.272 336 L C -1.109 175.836 176.870 0.126 0.000 0.980 336 L CA -1.053 53.818 54.840 0.051 0.000 0.831 336 L CB 1.779 43.870 42.059 0.054 0.000 1.253 336 L HN 0.469 nan 8.230 nan 0.000 0.406 337 V N 5.274 125.307 119.914 0.199 0.000 2.760 337 V HA 0.487 4.598 4.120 -0.015 0.000 0.309 337 V C -1.840 174.377 176.094 0.205 0.000 1.077 337 V CA -0.408 62.001 62.300 0.183 0.000 0.910 337 V CB 2.320 34.254 31.823 0.186 0.000 1.008 337 V HN 0.628 nan 8.190 nan 0.000 0.424 338 Y N 6.427 126.765 120.300 0.064 0.000 2.352 338 Y HA 0.749 5.288 4.550 -0.019 0.000 0.339 338 Y C -0.322 175.627 175.900 0.081 0.000 0.992 338 Y CA -0.427 57.721 58.100 0.080 0.000 1.100 338 Y CB 1.680 40.184 38.460 0.074 0.000 1.192 338 Y HN 0.762 nan 8.280 nan 0.000 0.458 339 Q N 6.156 125.533 119.800 -0.705 0.000 2.389 339 Q HA 0.598 4.929 4.340 -0.015 0.000 0.277 339 Q C -1.794 173.840 176.000 -0.609 0.000 1.082 339 Q CA -0.888 54.556 55.803 -0.599 0.000 0.810 339 Q CB 2.807 31.355 28.738 -0.317 0.000 1.374 339 Q HN 0.647 nan 8.270 nan 0.000 0.422 340 F N 0.000 119.719 119.950 -0.384 0.000 2.286 340 F HA 0.000 4.517 4.527 -0.016 0.000 0.279 340 F CA 0.000 57.888 58.000 -0.186 0.000 1.383 340 F CB 0.000 38.947 39.000 -0.089 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574