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_B 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 0.405 4.746 4.350 -0.014 0.000 0.283 2 E C 0.600 177.261 176.600 0.102 0.000 1.080 2 E CA -0.192 56.265 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 2.273 122.923 120.570 0.133 0.000 4.018 3 I HA 0.335 4.497 4.170 -0.014 0.000 0.337 3 I C -0.639 175.596 176.117 0.197 0.000 1.327 3 I CA -0.497 60.885 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 1.786 122.108 120.300 0.036 0.000 2.436 4 Y HA 0.551 5.106 4.550 0.007 0.000 0.327 4 Y C -1.861 174.054 175.900 0.025 0.000 1.138 4 Y CA -1.040 57.076 58.100 0.027 0.000 1.042 4 Y CB 1.317 39.793 38.460 0.027 0.000 1.302 4 Y HN 0.125 nan 8.280 nan 0.000 0.439 5 N N 5.554 124.006 118.700 -0.414 0.000 2.616 5 N HA 0.346 5.078 4.740 -0.014 0.000 0.281 5 N C -2.239 173.043 175.510 -0.380 0.000 1.145 5 N CA -0.456 52.452 53.050 -0.238 0.000 0.919 5 N CB 1.598 40.029 38.487 -0.093 0.000 1.509 5 N HN 0.795 nan 8.380 nan 0.000 0.537 6 K N 2.908 123.123 120.400 -0.308 0.000 2.663 6 K HA 0.187 4.499 4.320 -0.014 0.000 0.267 6 K C -1.497 175.069 176.600 -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 32.744 32.500 -0.424 0.000 1.372 6 K HN 0.332 nan 8.250 nan 0.000 0.411 7 D N 2.969 123.357 120.400 -0.020 0.000 2.800 7 D HA -0.173 4.459 4.640 -0.014 0.000 0.232 7 D C 0.686 177.014 176.300 0.046 0.000 1.137 7 D CA 2.244 56.258 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 -0.437 108.387 108.800 0.039 0.000 2.199 8 G HA2 -0.323 3.629 3.960 -0.014 0.000 0.254 8 G HA3 -0.323 3.629 3.960 -0.014 0.000 0.254 8 G C 0.131 175.075 174.900 0.073 0.000 0.982 8 G CA 0.338 45.468 45.100 0.049 0.000 0.632 8 G HN 0.538 nan 8.290 nan 0.000 0.529 9 N N 0.525 119.291 118.700 0.110 0.000 2.314 9 N HA 0.577 5.308 4.740 -0.014 0.000 0.304 9 N C -0.557 175.078 175.510 0.209 0.000 1.073 9 N CA -0.115 53.029 53.050 0.156 0.000 0.822 9 N CB 1.461 40.063 38.487 0.192 0.000 1.280 9 N HN 0.630 nan 8.380 nan 0.000 0.489 10 K N 2.299 122.809 120.400 0.184 0.000 2.502 10 K HA 0.545 4.857 4.320 -0.014 0.000 0.257 10 K C -1.602 175.108 176.600 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 34.437 32.500 0.106 0.000 1.333 10 K HN 0.306 nan 8.250 nan 0.000 0.434 11 L N 1.192 122.541 121.223 0.209 0.000 2.333 11 L HA 0.501 4.832 4.340 -0.014 0.000 0.263 11 L C -1.508 175.450 176.870 0.147 0.000 1.014 11 L CA -0.888 54.044 54.840 0.153 0.000 0.820 11 L CB 2.523 44.659 42.059 0.128 0.000 1.352 11 L HN 0.875 nan 8.230 nan 0.000 0.421 12 D N 1.584 122.074 120.400 0.150 0.000 2.788 12 D HA 0.434 5.065 4.640 -0.014 0.000 0.247 12 D C -1.481 174.972 176.300 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 5.251 126.633 121.223 0.265 0.000 2.294 13 L HA 0.545 4.877 4.340 -0.014 0.000 0.283 13 L C -1.531 175.588 176.870 0.415 0.000 1.015 13 L CA -0.427 54.585 54.840 0.287 0.000 0.831 13 L CB 0.168 42.362 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 5.579 4.550 -0.018 0.000 0.336 14 Y C 0.074 175.651 175.900 -0.539 0.000 1.085 14 Y CA -0.757 57.239 58.100 -0.173 0.000 1.096 14 Y CB 1.298 39.646 38.460 -0.186 0.000 1.301 14 Y HN 0.792 nan 8.280 nan 0.000 0.493 15 G N 0.536 108.697 108.800 -1.066 0.000 2.352 15 G HA2 0.459 4.410 3.960 -0.014 0.000 0.283 15 G HA3 0.459 4.410 3.960 -0.014 0.000 0.283 15 G C -2.158 172.199 174.900 -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 -1.479 118.655 120.400 -0.443 0.000 2.575 16 K HA 0.726 5.037 4.320 -0.014 0.000 0.279 16 K C -1.699 174.817 176.600 -0.140 0.000 0.969 16 K CA -1.084 55.051 56.287 -0.254 0.000 0.868 16 K CB 1.903 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 1.686 122.235 120.570 -0.036 0.000 2.420 17 I HA 0.205 4.366 4.170 -0.014 0.000 0.282 17 I C -1.181 174.884 176.117 -0.086 0.000 1.019 17 I CA -0.647 60.619 61.300 -0.056 0.000 1.130 17 I CB 1.649 39.711 38.000 0.103 0.000 1.262 17 I HN 0.586 nan 8.210 nan 0.000 0.454 18 D N 5.464 125.701 120.400 -0.272 0.000 2.349 18 D HA 0.333 4.965 4.640 -0.014 0.000 0.232 18 D C 0.129 176.397 176.300 -0.054 0.000 1.071 18 D CA -0.194 53.714 54.000 -0.153 0.000 0.832 18 D CB 2.130 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 4.294 113.107 108.800 0.022 0.000 2.546 19 G HA2 0.419 4.370 3.960 -0.014 0.000 0.320 19 G HA3 0.419 4.370 3.960 -0.014 0.000 0.320 19 G C -0.240 174.685 174.900 0.042 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 1.954 123.215 121.223 0.063 0.000 2.331 20 L HA 0.620 4.951 4.340 -0.014 0.000 0.275 20 L C -0.834 176.049 176.870 0.021 0.000 1.022 20 L CA -1.049 53.828 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 1.890 120.934 119.070 -0.045 0.000 2.856 21 H HA 0.446 4.994 4.556 -0.014 0.000 0.355 21 H C -1.582 173.727 175.328 -0.032 0.000 1.079 21 H CA -0.399 55.562 56.048 -0.146 0.000 1.240 21 H CB 1.487 31.101 29.762 -0.246 0.000 1.701 21 H HN 0.273 nan 8.280 nan 0.000 0.527 22 Y N 3.837 123.867 120.300 -0.450 0.000 2.409 22 Y HA 0.373 4.915 4.550 -0.014 0.000 0.339 22 Y C -0.921 174.790 175.900 -0.315 0.000 1.033 22 Y CA -1.287 56.685 58.100 -0.214 0.000 1.094 22 Y CB 0.917 39.321 38.460 -0.094 0.000 1.210 22 Y HN 0.509 nan 8.280 nan 0.000 0.456 23 F N 1.474 121.596 119.950 0.286 0.000 2.460 23 F HA 0.558 5.076 4.527 -0.014 0.000 0.341 23 F C 0.135 176.005 175.800 0.115 0.000 1.130 23 F CA -0.478 57.639 58.000 0.195 0.000 0.962 23 F CB 1.953 41.044 39.000 0.152 0.000 1.171 23 F HN 0.295 nan 8.300 nan 0.000 0.436 24 S N 1.461 117.309 115.700 0.248 0.000 2.565 24 S HA 0.299 4.760 4.470 -0.014 0.000 0.269 24 S C -0.201 174.461 174.600 0.104 0.000 1.153 24 S CA -0.670 57.613 58.200 0.139 0.000 0.835 24 S CB 1.445 64.690 63.200 0.075 0.000 1.122 24 S HN 0.537 nan 8.310 nan 0.000 0.462 25 D N 1.406 121.846 120.400 0.068 0.000 2.317 25 D HA 0.089 4.721 4.640 -0.014 0.000 0.211 25 D C 0.459 176.778 176.300 0.033 0.000 0.966 25 D CA 0.682 54.712 54.000 0.050 0.000 0.876 25 D CB 0.066 40.888 40.800 0.036 0.000 0.927 25 D HN 0.578 nan 8.370 nan 0.000 0.519 33 D N -0.050 120.353 120.400 0.005 0.000 2.339 33 D HA 0.006 4.638 4.640 -0.014 0.000 0.217 33 D C 1.118 177.424 176.300 0.009 0.000 1.050 33 D CA 0.798 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 -3.563 116.374 119.914 0.038 0.000 3.497 34 V HA 0.243 4.355 4.120 -0.014 0.000 0.272 34 V C 0.343 176.519 176.094 0.135 0.000 1.474 34 V CA -0.295 62.069 62.300 0.106 0.000 1.025 34 V CB -0.425 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 1.095 121.539 120.400 0.074 0.000 2.414 35 D HA 0.483 5.114 4.640 -0.014 0.000 0.242 35 D C 0.597 176.862 176.300 -0.058 0.000 1.129 35 D CA 2.308 56.339 54.000 0.053 0.000 0.885 35 D CB 0.874 41.711 40.800 0.063 0.000 1.198 35 D HN 0.899 nan 8.370 nan 0.000 0.437 36 G N 2.641 111.321 108.800 -0.201 0.000 2.409 36 G HA2 -0.078 3.874 3.960 -0.014 0.000 0.421 36 G HA3 -0.078 3.874 3.960 -0.014 0.000 0.421 36 G C -0.828 173.609 174.900 -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 0.062 120.138 120.400 -0.540 0.000 2.443 37 D HA 0.447 5.079 4.640 -0.014 0.000 0.239 37 D C 1.098 177.194 176.300 -0.339 0.000 1.136 37 D CA 0.506 54.267 54.000 -0.399 0.000 0.879 37 D CB 0.676 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 1.533 121.157 119.800 -0.294 0.000 2.073 38 Q HA 0.085 4.417 4.340 -0.014 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 0.419 28.807 28.738 -0.584 0.000 1.196 38 Q HN 0.463 nan 8.270 nan 0.000 0.458 39 T N 3.006 117.554 114.554 -0.010 0.000 2.891 39 T HA 0.056 4.397 4.350 -0.014 0.000 0.296 39 T C -0.124 174.658 174.700 0.138 0.000 1.025 39 T CA 0.876 63.016 62.100 0.066 0.000 1.149 39 T CB -0.233 68.639 68.868 0.006 0.000 1.007 39 T HN 0.214 nan 8.240 nan 0.000 0.528 40 Y N 0.780 121.034 120.300 -0.077 0.000 2.896 40 Y HA 0.844 5.387 4.550 -0.013 0.000 0.317 40 Y C -0.968 174.879 175.900 -0.088 0.000 1.444 40 Y CA -2.117 55.918 58.100 -0.109 0.000 1.084 40 Y CB 1.502 39.879 38.460 -0.139 0.000 1.382 40 Y HN 0.537 nan 8.280 nan 0.000 0.471 41 M N 1.965 121.367 119.600 -0.329 0.000 2.426 41 M HA 0.479 4.951 4.480 -0.014 0.000 0.289 41 M C -2.394 173.775 176.300 -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 1.005 nan 8.290 nan 0.000 0.494 42 R N 2.733 123.102 120.500 -0.218 0.000 2.711 42 R HA 0.818 5.150 4.340 -0.014 0.000 0.284 42 R C -1.504 174.649 176.300 -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 0.271 121.315 121.223 -0.300 0.000 2.408 43 L HA 0.772 5.104 4.340 -0.014 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 44.295 42.059 -0.119 0.000 1.303 43 L HN 0.799 nan 8.230 nan 0.000 0.411 44 G N 2.711 111.056 108.800 -0.760 0.000 2.692 44 G HA2 0.676 4.628 3.960 -0.014 0.000 0.291 44 G HA3 0.676 4.628 3.960 -0.014 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 -0.858 0.000 0.843 44 G HN 0.519 nan 8.290 nan 0.000 0.486 45 V N 0.233 120.218 119.914 0.119 0.000 2.760 45 V HA 0.649 4.760 4.120 -0.014 0.000 0.309 45 V C -0.697 175.578 176.094 0.303 0.000 1.077 45 V CA -0.845 61.618 62.300 0.270 0.000 0.910 45 V CB 2.240 34.219 31.823 0.261 0.000 1.008 45 V HN 0.753 nan 8.190 nan 0.000 0.424 46 K N 2.347 122.893 120.400 0.243 0.000 2.507 46 K HA 0.739 5.051 4.320 -0.014 0.000 0.251 46 K C -0.239 176.422 176.600 0.102 0.000 0.943 46 K CA -0.433 55.939 56.287 0.141 0.000 0.794 46 K CB 2.446 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 1.261 110.110 108.800 0.082 0.000 2.537 47 G HA2 0.603 4.554 3.960 -0.014 0.000 0.308 47 G HA3 0.603 4.554 3.960 -0.014 0.000 0.308 47 G C -1.490 173.471 174.900 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 -0.601 119.658 120.200 0.097 0.000 2.343 48 E HA 0.460 4.802 4.350 -0.014 0.000 0.288 48 E C -1.679 174.976 176.600 0.091 0.000 0.907 48 E CA -0.561 55.903 56.400 0.107 0.000 0.792 48 E CB 2.179 31.927 29.700 0.081 0.000 1.275 48 E HN 0.465 nan 8.360 nan 0.000 0.402 49 T N 2.925 117.532 114.554 0.088 0.000 2.824 49 T HA 0.295 4.637 4.350 -0.014 0.000 0.282 49 T C -0.990 173.751 174.700 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 4.286 124.121 119.800 0.060 0.000 2.288 50 Q HA 0.466 4.797 4.340 -0.014 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 0.554 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 2.207 122.809 120.570 0.053 0.000 3.136 51 I HA 0.211 4.372 4.170 -0.014 0.000 0.262 51 I C 0.463 176.611 176.117 0.051 0.000 1.132 51 I CA -0.169 61.162 61.300 0.052 0.000 1.450 51 I CB 0.126 38.160 38.000 0.056 0.000 1.315 51 I HN 0.499 nan 8.210 nan 0.000 0.460 52 N N -0.027 118.707 118.700 0.057 0.000 3.455 52 N HA 0.203 4.934 4.740 -0.014 0.000 0.358 52 N C -0.141 175.401 175.510 0.054 0.000 1.580 52 N CA -0.393 52.691 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 0.103 120.536 120.400 0.054 0.000 2.346 53 D HA 0.056 4.688 4.640 -0.014 0.000 0.206 53 D C 0.706 177.044 176.300 0.063 0.000 1.001 53 D CA 1.043 55.074 54.000 0.051 0.000 0.871 53 D CB 0.591 41.419 40.800 0.046 0.000 0.943 53 D HN 0.366 nan 8.370 nan 0.000 0.518 54 Q N -0.476 119.371 119.800 0.079 0.000 2.477 54 Q HA 0.192 4.524 4.340 -0.014 0.000 0.252 54 Q C 0.120 176.193 176.000 0.122 0.000 0.869 54 Q CA -0.134 55.731 55.803 0.104 0.000 0.969 54 Q CB 0.907 29.717 28.738 0.120 0.000 1.144 54 Q HN 0.014 nan 8.270 nan 0.000 0.577 55 L N 0.903 122.196 121.223 0.116 0.000 2.350 55 L HA 0.566 4.898 4.340 -0.014 0.000 0.275 55 L C -0.584 176.329 176.870 0.071 0.000 1.099 55 L CA 0.557 55.463 54.840 0.110 0.000 0.808 55 L CB 1.707 43.841 42.059 0.126 0.000 1.149 55 L HN 0.051 nan 8.230 nan 0.000 0.442 56 T N 2.851 117.435 114.554 0.051 0.000 3.395 56 T HA 0.630 4.972 4.350 -0.014 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 0.406 69.312 68.868 0.064 0.000 1.119 56 T HN 0.866 nan 8.240 nan 0.000 0.462 57 G N 3.248 112.100 108.800 0.088 0.000 2.425 57 G HA2 0.673 4.625 3.960 -0.014 0.000 0.302 57 G HA3 0.673 4.625 3.960 -0.014 0.000 0.302 57 G C -1.114 173.886 174.900 0.167 0.000 1.159 57 G CA -0.664 44.478 45.100 0.071 0.000 0.865 57 G HN 0.968 nan 8.290 nan 0.000 0.515 58 Y N -1.410 118.899 120.300 0.015 0.000 2.655 58 Y HA 0.833 5.374 4.550 -0.016 0.000 0.336 58 Y C -0.035 175.869 175.900 0.006 0.000 1.154 58 Y CA -1.447 56.663 58.100 0.016 0.000 1.055 58 Y CB 1.415 39.892 38.460 0.028 0.000 1.295 58 Y HN 0.947 nan 8.280 nan 0.000 0.465 59 G N 0.638 109.514 108.800 0.126 0.000 2.732 59 G HA2 0.510 4.462 3.960 -0.014 0.000 0.296 59 G HA3 0.510 4.462 3.960 -0.014 0.000 0.296 59 G C -2.548 172.272 174.900 -0.134 0.000 1.448 59 G CA -0.924 44.138 45.100 -0.064 0.000 0.911 59 G HN 0.857 nan 8.290 nan 0.000 0.528 60 Q N 0.041 119.588 119.800 -0.422 0.000 2.340 60 Q HA 0.556 4.888 4.340 -0.014 0.000 0.276 60 Q C -2.221 173.665 176.000 -0.189 0.000 1.048 60 Q CA -0.940 54.670 55.803 -0.321 0.000 0.832 60 Q CB 2.838 31.319 28.738 -0.428 0.000 1.373 60 Q HN 0.655 nan 8.270 nan 0.000 0.409 61 W N 3.051 124.262 121.300 -0.149 0.000 2.915 61 W HA 0.584 5.233 4.660 -0.018 0.000 0.337 61 W C -1.736 174.778 176.519 -0.008 0.000 1.102 61 W CA -0.409 56.885 57.345 -0.085 0.000 1.224 61 W CB 1.716 31.120 29.460 -0.094 0.000 1.416 61 W HN 0.684 nan 8.180 nan 0.000 0.503 62 E N 4.641 124.510 120.200 -0.552 0.000 2.278 62 E HA 0.288 4.629 4.350 -0.014 0.000 0.272 62 E C -2.228 173.919 176.600 -0.755 0.000 0.890 62 E CA -0.741 55.288 56.400 -0.618 0.000 0.770 62 E CB 1.672 31.273 29.700 -0.164 0.000 1.212 62 E HN 0.426 nan 8.360 nan 0.000 0.415 63 Y N 2.867 122.551 120.300 -1.025 0.000 2.468 63 Y HA 0.479 5.021 4.550 -0.014 0.000 0.342 63 Y C -0.964 174.636 175.900 -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 -0.881 0.000 1.226 63 Y HN 0.633 nan 8.280 nan 0.000 0.460 64 N N 2.601 120.836 118.700 -0.776 0.000 2.399 64 N HA 0.625 5.357 4.740 -0.014 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 1.268 39.192 38.487 -0.938 0.000 1.273 64 N HN 0.316 nan 8.380 nan 0.000 0.486 65 V N 3.273 122.828 119.914 -0.599 0.000 2.407 65 V HA 0.342 4.454 4.120 -0.014 0.000 0.291 65 V C -0.373 175.541 176.094 -0.299 0.000 1.018 65 V CA -0.889 61.127 62.300 -0.475 0.000 0.842 65 V CB 1.273 32.949 31.823 -0.246 0.000 0.996 65 V HN 0.663 nan 8.190 nan 0.000 0.426 66 Q N 2.849 122.462 119.800 -0.312 0.000 2.340 66 Q HA 0.583 4.914 4.340 -0.014 0.000 0.249 66 Q C 0.445 176.401 176.000 -0.073 0.000 0.957 66 Q CA -0.003 55.719 55.803 -0.134 0.000 0.882 66 Q CB 1.934 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 0.091 4.403 4.320 -0.014 0.000 0.292 67 A C 0.358 177.929 177.584 -0.022 0.000 1.026 67 A CA -0.421 51.599 52.037 -0.028 0.000 0.983 67 A CB -0.101 18.880 19.000 -0.031 0.000 1.233 67 A HN 0.686 nan 8.150 nan 0.000 0.519 68 N N -0.591 118.094 118.700 -0.026 0.000 2.203 68 N HA 0.083 4.815 4.740 -0.014 0.000 0.207 68 N C -0.186 175.304 175.510 -0.032 0.000 1.130 68 N CA -0.139 52.889 53.050 -0.037 0.000 0.861 68 N CB 0.127 38.575 38.487 -0.064 0.000 1.005 68 N HN 0.323 nan 8.380 nan 0.000 0.507 69 N N 0.196 118.882 118.700 -0.022 0.000 2.890 69 N HA 0.261 4.992 4.740 -0.014 0.000 0.317 69 N C -0.582 174.921 175.510 -0.011 0.000 1.355 69 N CA -0.112 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 -1.687 112.863 114.554 -0.007 0.000 2.813 70 T HA 0.178 4.519 4.350 -0.014 0.000 0.297 70 T C 0.861 175.559 174.700 -0.003 0.000 1.036 70 T CA -0.104 61.993 62.100 -0.005 0.000 1.044 70 T CB 0.510 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 0.197 120.396 120.200 -0.002 0.000 2.516 71 E HA -0.007 4.335 4.350 -0.014 0.000 0.199 71 E C 1.394 177.996 176.600 0.003 0.000 1.069 71 E CA 0.490 56.890 56.400 -0.000 0.000 0.876 71 E CB -0.031 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 -0.919 114.782 115.700 0.003 0.000 2.603 72 S HA 0.060 4.521 4.470 -0.014 0.000 0.232 72 S C 0.879 175.482 174.600 0.006 0.000 1.016 72 S CA -0.517 57.685 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 5.130 4.470 -0.014 0.000 0.265 73 S C 0.276 174.885 174.600 0.015 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 -0.347 119.515 119.800 0.104 0.000 2.356 78 Q HA 0.431 4.763 4.340 -0.014 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 1.509 30.246 28.738 -0.001 0.000 1.081 78 Q HN 0.347 nan 8.270 nan 0.000 0.517 79 A N 0.531 123.295 122.820 -0.093 0.000 2.475 79 A HA 0.703 5.015 4.320 -0.014 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 -0.475 0.000 0.710 79 A CB 0.979 19.686 19.000 -0.488 0.000 1.288 79 A HN 0.251 nan 8.150 nan 0.000 0.408 80 W N -0.479 120.551 121.300 -0.451 0.000 3.075 80 W HA 0.731 5.383 4.660 -0.012 0.000 0.334 80 W C -0.923 175.453 176.519 -0.240 0.000 1.243 80 W CA -0.787 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 0.503 nan 8.180 nan 0.000 0.572 81 T N 2.082 116.815 114.554 0.300 0.000 2.767 81 T HA 0.316 4.658 4.350 -0.014 0.000 0.284 81 T C 0.799 175.617 174.700 0.197 0.000 0.973 81 T CA -0.556 61.718 62.100 0.290 0.000 0.996 81 T CB 1.392 70.513 68.868 0.420 0.000 0.927 81 T HN 0.482 nan 8.240 nan 0.000 0.456 82 R N 2.036 122.583 120.500 0.078 0.000 2.090 82 R HA 0.339 4.671 4.340 -0.014 0.000 0.219 82 R C 0.109 176.410 176.300 0.003 0.000 1.100 82 R CA 0.633 56.758 56.100 0.040 0.000 0.991 82 R CB 0.157 30.462 30.300 0.008 0.000 0.893 82 R HN 0.427 nan 8.270 nan 0.000 0.443 83 L N -0.787 120.460 121.223 0.040 0.000 2.393 83 L HA 0.723 5.055 4.340 -0.014 0.000 0.260 83 L C -1.379 175.611 176.870 0.199 0.000 1.002 83 L CA -1.086 53.839 54.840 0.141 0.000 0.818 83 L CB 2.494 44.695 42.059 0.236 0.000 1.369 83 L HN -0.018 nan 8.230 nan 0.000 0.412 84 A N 2.885 125.864 122.820 0.265 0.000 2.522 84 A HA 0.708 5.020 4.320 -0.014 0.000 0.290 84 A C -1.312 176.393 177.584 0.202 0.000 1.047 84 A CA -0.390 51.767 52.037 0.200 0.000 0.935 84 A CB 0.459 19.612 19.000 0.255 0.000 1.451 84 A HN 0.651 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 0.936 5.456 4.527 -0.012 0.000 0.311 85 F C -0.382 175.411 175.800 -0.011 0.000 1.141 85 F CA -0.747 57.249 58.000 -0.006 0.000 0.939 85 F CB 1.102 40.081 39.000 -0.034 0.000 1.325 85 F HN 1.112 nan 8.300 nan 0.000 0.453 86 A N 0.562 123.472 122.820 0.149 0.000 2.414 86 A HA 0.990 5.301 4.320 -0.014 0.000 0.306 86 A C -0.606 176.868 177.584 -0.184 0.000 1.054 86 A CA -0.293 51.710 52.037 -0.057 0.000 0.724 86 A CB 1.373 20.353 19.000 -0.034 0.000 1.267 86 A HN 1.941 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 -0.014 0.000 0.291 87 G HA3 0.614 4.565 3.960 -0.014 0.000 0.291 87 G C -1.766 172.675 174.900 -0.764 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 0.067 121.113 121.223 -0.295 0.000 2.370 88 L HA 0.632 4.964 4.340 -0.014 0.000 0.266 88 L C -0.315 176.411 176.870 -0.239 0.000 1.002 88 L CA -0.895 53.822 54.840 -0.206 0.000 0.818 88 L CB 2.628 44.545 42.059 -0.237 0.000 1.325 88 L HN 0.423 nan 8.230 nan 0.000 0.418 89 K N 1.828 122.108 120.400 -0.200 0.000 2.323 89 K HA 0.421 4.732 4.320 -0.014 0.000 0.259 89 K C -0.841 175.581 176.600 -0.298 0.000 0.947 89 K CA -0.535 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 2.901 122.936 119.950 0.142 0.000 2.819 90 F HA 0.226 4.746 4.527 -0.012 0.000 0.294 90 F C 1.457 177.313 175.800 0.094 0.000 1.166 90 F CA 0.039 58.111 58.000 0.120 0.000 1.374 90 F CB 0.265 39.349 39.000 0.139 0.000 0.956 90 F HN 1.024 nan 8.300 nan 0.000 0.509 91 G N 0.644 109.549 108.800 0.175 0.000 5.059 91 G HA2 -0.463 3.489 3.960 -0.014 0.000 0.336 91 G HA3 -0.463 3.489 3.960 -0.014 0.000 0.336 91 G C 1.089 176.068 174.900 0.131 0.000 1.364 91 G CA 1.213 46.391 45.100 0.130 0.000 1.020 91 G HN 0.339 nan 8.290 nan 0.000 0.807 92 D N 0.720 121.220 120.400 0.167 0.000 2.320 92 D HA 0.439 5.071 4.640 -0.014 0.000 0.228 92 D C 2.743 179.162 176.300 0.199 0.000 0.978 92 D CA 1.855 55.953 54.000 0.163 0.000 0.905 92 D CB -0.777 40.125 40.800 0.170 0.000 1.051 92 D HN 0.783 nan 8.370 nan 0.000 0.471 93 A N -0.010 122.974 122.820 0.274 0.000 2.255 93 A HA 0.267 4.579 4.320 -0.014 0.000 0.218 93 A C 1.356 179.124 177.584 0.307 0.000 1.175 93 A CA 1.997 54.235 52.037 0.335 0.000 0.682 93 A CB -0.666 18.473 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 4.299 3.960 -0.014 0.000 0.198 94 G HA3 0.347 4.299 3.960 -0.014 0.000 0.198 94 G C -0.130 174.881 174.900 0.184 0.000 1.220 94 G CA 0.074 45.211 45.100 0.061 0.000 1.187 94 G HN 2.018 nan 8.290 nan 0.000 0.544 95 S N -1.236 114.490 115.700 0.044 0.000 2.570 95 S HA 0.787 5.249 4.470 -0.014 0.000 0.270 95 S C -1.512 173.248 174.600 0.267 0.000 1.149 95 S CA -0.017 58.230 58.200 0.078 0.000 0.837 95 S CB 2.305 65.496 63.200 -0.015 0.000 1.124 95 S HN 2.112 nan 8.310 nan 0.000 0.465 96 F N 1.923 121.964 119.950 0.152 0.000 2.561 96 F HA 0.695 5.213 4.527 -0.014 0.000 0.313 96 F C -1.653 174.237 175.800 0.150 0.000 1.126 96 F CA -0.336 57.808 58.000 0.239 0.000 0.918 96 F CB 1.711 40.949 39.000 0.396 0.000 1.199 96 F HN 1.001 nan 8.300 nan 0.000 0.444 97 D N 3.395 123.305 120.400 -0.817 0.000 2.583 97 D HA 0.466 5.097 4.640 -0.014 0.000 0.248 97 D C -2.049 173.917 176.300 -0.555 0.000 1.209 97 D CA -0.579 53.106 54.000 -0.524 0.000 0.848 97 D CB 2.123 42.850 40.800 -0.121 0.000 1.431 97 D HN 0.461 nan 8.370 nan 0.000 0.436 98 Y N 0.052 120.181 120.300 -0.286 0.000 2.544 98 Y HA 0.663 5.204 4.550 -0.014 0.000 0.342 98 Y C 0.058 175.986 175.900 0.046 0.000 1.062 98 Y CA 0.496 58.523 58.100 -0.122 0.000 1.023 98 Y CB 1.879 40.331 38.460 -0.013 0.000 1.308 98 Y HN 1.054 nan 8.280 nan 0.000 0.457 99 G N 3.674 111.859 108.800 -1.025 0.000 2.247 99 G HA2 0.020 3.972 3.960 -0.014 0.000 0.229 99 G HA3 0.020 3.972 3.960 -0.014 0.000 0.229 99 G C -1.666 173.019 174.900 -0.358 0.000 1.345 99 G CA -0.947 43.790 45.100 -0.606 0.000 1.100 99 G HN 0.739 nan 8.290 nan 0.000 0.473 100 R N 1.167 121.609 120.500 -0.095 0.000 2.196 100 R HA 0.562 4.894 4.340 -0.014 0.000 0.340 100 R C -0.529 175.767 176.300 -0.006 0.000 1.043 100 R CA -0.357 55.707 56.100 -0.059 0.000 0.883 100 R CB 0.158 30.459 30.300 0.002 0.000 1.078 100 R HN 0.566 nan 8.270 nan 0.000 0.462 101 N N 2.367 120.990 118.700 -0.129 0.000 3.204 101 N HA 0.222 4.953 4.740 -0.014 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 0.707 38.985 38.487 -0.349 0.000 1.645 101 N HN 0.276 nan 8.380 nan 0.000 0.586 102 Y N 0.199 120.414 120.300 -0.143 0.000 2.346 102 Y HA 0.400 4.941 4.550 -0.015 0.000 0.330 102 Y C 1.480 177.313 175.900 -0.111 0.000 1.178 102 Y CA 0.199 58.224 58.100 -0.124 0.000 1.331 102 Y CB 0.656 39.069 38.460 -0.077 0.000 1.253 102 Y HN 0.456 nan 8.280 nan 0.000 0.529 103 G N 0.842 109.683 108.800 0.068 0.000 2.467 103 G HA2 0.302 4.254 3.960 -0.014 0.000 0.257 103 G HA3 0.302 4.254 3.960 -0.014 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 -0.014 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 -0.855 30.943 31.823 -0.042 0.000 0.704 104 V HN 0.393 nan 8.190 nan 0.000 0.493 105 V N -0.359 119.466 119.914 -0.147 0.000 2.490 105 V HA -0.226 3.885 4.120 -0.014 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 -0.953 30.722 31.823 -0.246 0.000 0.670 105 V HN 0.686 nan 8.190 nan 0.000 0.461 106 Y N 1.347 121.475 120.300 -0.286 0.000 2.403 106 Y HA -0.188 4.354 4.550 -0.015 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 1.257 106 Y CB -0.346 38.005 38.460 -0.180 0.000 0.984 106 Y HN 0.374 nan 8.280 nan 0.000 0.550 107 D N -0.935 119.262 120.400 -0.339 0.000 2.190 107 D HA -0.176 4.456 4.640 -0.014 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 -0.074 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 -0.014 0.000 0.240 108 V C 2.443 178.030 176.094 -0.845 0.000 1.078 108 V CA 1.528 63.200 62.300 -1.047 0.000 1.102 108 V CB -0.279 31.200 31.823 -0.574 0.000 0.800 108 V HN 0.275 nan 8.190 nan 0.000 0.479 109 T N -0.635 113.586 114.554 -0.556 0.000 3.051 109 T HA -0.131 4.211 4.350 -0.014 0.000 0.269 109 T C 1.844 176.344 174.700 -0.333 0.000 1.127 109 T CA 1.399 63.287 62.100 -0.353 0.000 1.107 109 T CB -0.436 68.244 68.868 -0.313 0.000 0.898 109 T HN 0.558 nan 8.240 nan 0.000 0.517 110 S N -0.163 115.112 115.700 -0.709 0.000 2.453 110 S HA -0.040 4.422 4.470 -0.014 0.000 0.231 110 S C 1.758 176.331 174.600 -0.045 0.000 1.005 110 S CA -0.004 57.782 58.200 -0.690 0.000 0.949 110 S CB -1.227 61.249 63.200 -1.206 0.000 0.774 110 S HN 0.805 nan 8.310 nan 0.000 0.510 111 W N 2.538 123.734 121.300 -0.173 0.000 2.331 111 W HA -0.179 4.472 4.660 -0.015 0.000 0.291 111 W C 2.595 179.160 176.519 0.076 0.000 1.214 111 W CA 0.986 58.322 57.345 -0.016 0.000 1.228 111 W CB -0.387 29.063 29.460 -0.018 0.000 1.135 111 W HN 0.561 nan 8.180 nan 0.000 0.537 112 T N -4.023 110.678 114.554 0.245 0.000 3.040 112 T HA -0.026 4.316 4.350 -0.014 0.000 0.250 112 T C 0.439 175.227 174.700 0.147 0.000 1.058 112 T CA 0.064 62.273 62.100 0.181 0.000 0.988 112 T CB -0.107 68.816 68.868 0.093 0.000 0.993 112 T HN -0.224 nan 8.240 nan 0.000 0.519 113 D N 2.770 123.255 120.400 0.142 0.000 2.608 113 D HA 0.187 4.819 4.640 -0.014 0.000 0.224 113 D C 0.750 177.109 176.300 0.098 0.000 1.123 113 D CA -0.272 53.818 54.000 0.149 0.000 1.030 113 D CB 0.069 41.016 40.800 0.244 0.000 1.093 113 D HN 0.380 nan 8.370 nan 0.000 0.497 114 V N 0.546 120.503 119.914 0.073 0.000 3.070 114 V HA 0.329 4.441 4.120 -0.014 0.000 0.355 114 V C 0.243 176.339 176.094 0.002 0.000 1.400 114 V CA -0.624 61.679 62.300 0.005 0.000 1.170 114 V CB -0.660 31.120 31.823 -0.071 0.000 1.169 114 V HN 0.096 nan 8.190 nan 0.000 0.554 115 L N 0.444 121.686 121.223 0.031 0.000 2.456 115 L HA 0.446 4.777 4.340 -0.014 0.000 0.257 115 L C -0.914 175.929 176.870 -0.045 0.000 1.162 115 L CA -1.375 53.483 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 -0.111 nan 4.420 nan 0.000 0.217 116 P C 0.742 177.837 177.300 -0.340 0.000 1.150 116 P CA 1.102 64.081 63.100 -0.202 0.000 0.832 116 P CB 0.424 32.086 31.700 -0.063 0.000 0.787 117 E N -3.236 116.793 120.200 -0.286 0.000 3.293 117 E HA 0.161 4.503 4.350 -0.014 0.000 0.218 117 E C 0.754 177.142 176.600 -0.354 0.000 1.112 117 E CA 0.240 56.395 56.400 -0.408 0.000 1.642 117 E CB -0.038 29.261 29.700 -0.668 0.000 1.630 117 E HN 0.017 nan 8.360 nan 0.000 0.820 118 F N 0.929 120.913 119.950 0.057 0.000 2.190 118 F HA 0.550 5.069 4.527 -0.013 0.000 0.286 118 F C 1.583 177.438 175.800 0.091 0.000 1.025 118 F CA 0.493 58.525 58.000 0.053 0.000 1.135 118 F CB -0.585 38.426 39.000 0.019 0.000 1.748 118 F HN 0.212 nan 8.300 nan 0.000 0.542 119 G N -1.081 107.959 108.800 0.400 0.000 2.796 119 G HA2 0.364 4.316 3.960 -0.014 0.000 0.571 119 G HA3 0.364 4.316 3.960 -0.014 0.000 0.571 119 G C 0.506 175.469 174.900 0.104 0.000 1.370 119 G CA -0.212 45.022 45.100 0.223 0.000 0.856 119 G HN 1.904 nan 8.290 nan 0.000 0.538 120 G N -0.913 107.907 108.800 0.035 0.000 2.258 120 G HA2 0.022 3.974 3.960 -0.014 0.000 0.274 120 G HA3 0.022 3.974 3.960 -0.014 0.000 0.274 120 G C 0.487 175.133 174.900 -0.424 0.000 1.021 120 G CA 1.393 46.456 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 4.801 4.640 -0.014 0.000 0.255 121 D C 1.551 177.690 176.300 -0.269 0.000 1.286 121 D CA 0.502 54.305 54.000 -0.329 0.000 0.830 121 D CB -0.575 40.161 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 0.156 4.497 4.350 -0.014 0.000 0.251 122 T C 0.319 175.065 174.700 0.076 0.000 1.117 122 T CA 0.040 62.116 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 5.417 4.550 -0.014 0.000 0.331 123 Y C 0.145 176.044 175.900 -0.002 0.000 1.197 123 Y CA -1.946 56.159 58.100 0.009 0.000 1.079 123 Y CB 0.810 39.282 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 0.127 0.000 2.866 124 G HA2 0.543 4.495 3.960 -0.014 0.000 0.289 124 G HA3 0.543 4.495 3.960 -0.014 0.000 0.289 124 G C -1.465 173.463 174.900 0.047 0.000 1.396 124 G CA -0.773 44.332 45.100 0.009 0.000 0.848 124 G HN 1.026 nan 8.290 nan 0.000 0.515 125 S N -0.857 114.818 115.700 -0.042 0.000 2.646 125 S HA 0.457 4.919 4.470 -0.014 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 1.455 64.577 63.200 -0.130 0.000 0.991 125 S HN 0.710 nan 8.310 nan 0.000 0.533 126 D N 0.282 120.609 120.400 -0.122 0.000 2.837 126 D HA -0.156 4.476 4.640 -0.014 0.000 0.230 126 D C -0.634 175.573 176.300 -0.155 0.000 1.152 126 D CA 0.769 54.683 54.000 -0.144 0.000 0.736 126 D CB -1.342 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 0.075 118.720 118.700 -0.091 0.000 3.044 127 N HA 0.261 4.993 4.740 -0.014 0.000 0.254 127 N C 0.465 176.002 175.510 0.045 0.000 1.253 127 N CA -0.265 52.770 53.050 -0.024 0.000 0.944 127 N CB -0.148 38.395 38.487 0.093 0.000 1.217 127 N HN 0.023 nan 8.380 nan 0.000 0.498 128 F N -0.229 119.697 119.950 -0.040 0.000 2.512 128 F HA -0.397 4.121 4.527 -0.014 0.000 0.290 128 F C 1.102 176.833 175.800 -0.114 0.000 1.459 128 F CA 0.990 58.934 58.000 -0.093 0.000 1.366 128 F CB -0.704 38.227 39.000 -0.116 0.000 3.242 128 F HN 0.265 nan 8.300 nan 0.000 0.190 129 L N 0.355 121.633 121.223 0.092 0.000 2.928 129 L HA 0.204 4.535 4.340 -0.014 0.000 0.246 129 L C 1.200 178.030 176.870 -0.066 0.000 1.239 129 L CA 0.094 54.912 54.840 -0.036 0.000 1.035 129 L CB -0.099 41.900 42.059 -0.101 0.000 1.360 129 L HN 0.484 nan 8.230 nan 0.000 0.529 130 Q N -1.032 118.745 119.800 -0.038 0.000 2.354 130 Q HA 0.069 4.401 4.340 -0.014 0.000 0.203 130 Q C 1.029 176.967 176.000 -0.102 0.000 0.933 130 Q CA 0.411 56.150 55.803 -0.107 0.000 0.901 130 Q CB 0.708 29.406 28.738 -0.067 0.000 1.007 130 Q HN 0.381 nan 8.270 nan 0.000 0.495 131 S N -1.179 114.503 115.700 -0.029 0.000 3.287 131 S HA 0.363 4.824 4.470 -0.014 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 -0.038 0.000 1.020 131 S CB 0.611 63.837 63.200 0.044 0.000 1.398 131 S HN 0.016 nan 8.310 nan 0.000 0.679 132 R N 0.664 120.945 120.500 -0.364 0.000 2.623 132 R HA 0.529 4.860 4.340 -0.014 0.000 0.271 132 R C -0.270 175.885 176.300 -0.242 0.000 1.043 132 R CA 0.545 56.367 56.100 -0.463 0.000 1.083 132 R CB 0.306 30.282 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 4.684 4.320 -0.014 0.000 0.293 133 A C -1.106 176.402 177.584 -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 0.271 118.910 118.700 -0.102 0.000 2.513 134 N HA 0.415 5.146 4.740 -0.014 0.000 0.274 134 N C 0.779 176.242 175.510 -0.078 0.000 1.189 134 N CA 0.949 53.949 53.050 -0.083 0.000 0.975 134 N CB 1.095 39.551 38.487 -0.051 0.000 1.157 134 N HN 1.678 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 3.732 3.960 -0.014 0.000 0.295 135 G HA3 -0.220 3.732 3.960 -0.014 0.000 0.295 135 G C -0.306 174.601 174.900 0.012 0.000 0.979 135 G CA 0.190 45.242 45.100 -0.080 0.000 1.193 135 G HN 0.444 nan 8.290 nan 0.000 0.508 136 V N 0.844 120.658 119.914 -0.166 0.000 2.357 136 V HA 0.789 4.901 4.120 -0.014 0.000 0.284 136 V C 0.554 176.692 176.094 0.074 0.000 1.018 136 V CA -0.142 62.154 62.300 -0.007 0.000 0.841 136 V CB 1.300 33.079 31.823 -0.075 0.000 0.991 136 V HN 1.418 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 -0.014 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 19.752 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 4.831 4.350 -0.014 0.000 0.285 138 T C -1.167 173.600 174.700 0.113 0.000 0.995 138 T CA -0.192 61.927 62.100 0.031 0.000 0.970 138 T CB 0.986 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 3.185 123.596 120.300 0.185 0.000 2.341 139 Y HA 0.650 5.192 4.550 -0.013 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 1.088 39.745 38.460 0.328 0.000 1.180 139 Y HN 0.587 nan 8.280 nan 0.000 0.458 140 R N 4.128 124.109 120.500 -0.864 0.000 2.750 140 R HA 0.455 4.787 4.340 -0.014 0.000 0.281 140 R C -1.628 174.050 176.300 -1.036 0.000 0.972 140 R CA -1.287 54.346 56.100 -0.777 0.000 0.912 140 R CB 1.760 31.827 30.300 -0.388 0.000 1.187 140 R HN 0.605 nan 8.270 nan 0.000 0.464 141 N N 0.056 118.191 118.700 -0.941 0.000 2.352 141 N HA 0.228 4.960 4.740 -0.014 0.000 0.291 141 N C -0.544 174.688 175.510 -0.462 0.000 1.040 141 N CA -0.322 52.267 53.050 -0.770 0.000 0.864 141 N CB 2.312 40.180 38.487 -1.032 0.000 1.440 141 N HN 0.466 nan 8.380 nan 0.000 0.483 142 S N 1.239 116.779 115.700 -0.267 0.000 2.310 142 S HA 0.060 4.521 4.470 -0.014 0.000 0.201 142 S C -0.129 174.482 174.600 0.017 0.000 1.032 142 S CA 0.740 58.879 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 0.632 121.066 120.400 0.057 0.000 3.179 143 D HA 0.271 4.903 4.640 -0.014 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 0.164 0.000 0.897 143 D CB -0.314 40.572 40.800 0.144 0.000 1.062 143 D HN 0.269 nan 8.370 nan 0.000 0.494 144 F N 0.708 120.689 119.950 0.051 0.000 3.067 144 F HA -0.387 4.131 4.527 -0.014 0.000 0.279 144 F C -0.153 175.778 175.800 0.219 0.000 0.945 144 F CA 0.323 58.379 58.000 0.094 0.000 0.948 144 F CB -1.744 37.391 39.000 0.226 0.000 0.898 144 F HN 0.188 nan 8.300 nan 0.000 0.746 145 F N -2.674 117.311 119.950 0.057 0.000 2.308 145 F HA -0.155 4.364 4.527 -0.014 0.000 0.527 145 F C 1.712 177.558 175.800 0.075 0.000 0.519 145 F CA 1.001 59.017 58.000 0.025 0.000 1.556 145 F CB -1.695 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 -1.401 107.557 108.800 0.263 0.000 2.551 146 G HA2 -0.086 3.865 3.960 -0.014 0.000 0.186 146 G HA3 -0.086 3.865 3.960 -0.014 0.000 0.186 146 G C 0.535 175.558 174.900 0.205 0.000 1.002 146 G CA 0.005 45.222 45.100 0.196 0.000 0.723 146 G HN 0.243 nan 8.290 nan 0.000 0.481 147 L N 1.459 122.851 121.223 0.281 0.000 1.909 147 L HA 0.300 4.631 4.340 -0.014 0.000 0.216 147 L C 1.812 178.833 176.870 0.250 0.000 1.097 147 L CA 1.321 56.328 54.840 0.278 0.000 0.777 147 L CB -1.172 41.122 42.059 0.391 0.000 0.887 147 L HN 0.076 nan 8.230 nan 0.000 0.432 148 V N 1.103 121.203 119.914 0.309 0.000 2.521 148 V HA 0.028 4.139 4.120 -0.014 0.000 0.286 148 V C -0.005 176.228 176.094 0.230 0.000 1.034 148 V CA -0.468 61.959 62.300 0.212 0.000 1.045 148 V CB 0.415 32.304 31.823 0.110 0.000 0.974 148 V HN 0.270 nan 8.190 nan 0.000 0.480 149 D N 3.771 124.287 120.400 0.192 0.000 2.295 149 D HA 0.394 5.026 4.640 -0.014 0.000 0.248 149 D C 1.034 177.440 176.300 0.176 0.000 1.154 149 D CA 1.152 55.249 54.000 0.162 0.000 0.857 149 D CB 1.460 42.326 40.800 0.110 0.000 1.117 149 D HN 0.945 nan 8.370 nan 0.000 0.468 150 G N 3.131 112.022 108.800 0.152 0.000 2.157 150 G HA2 -0.258 3.694 3.960 -0.014 0.000 0.248 150 G HA3 -0.258 3.694 3.960 -0.014 0.000 0.248 150 G C 0.112 175.164 174.900 0.254 0.000 0.979 150 G CA 0.142 45.311 45.100 0.116 0.000 0.650 150 G HN 0.483 nan 8.290 nan 0.000 0.529 151 L N 2.008 123.442 121.223 0.352 0.000 2.277 151 L HA 0.641 4.972 4.340 -0.014 0.000 0.284 151 L C -0.246 176.826 176.870 0.337 0.000 1.028 151 L CA -0.908 54.174 54.840 0.404 0.000 0.835 151 L CB 0.477 42.704 42.059 0.279 0.000 1.215 151 L HN 0.262 nan 8.230 nan 0.000 0.425 152 N N 5.082 123.964 118.700 0.304 0.000 2.292 152 N HA 0.666 5.398 4.740 -0.014 0.000 0.303 152 N C -1.253 174.459 175.510 0.336 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 0.472 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 -0.013 0.000 0.315 153 F C -1.753 174.097 175.800 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 1.651 124.612 122.820 0.235 0.000 2.587 154 A HA 0.869 5.180 4.320 -0.014 0.000 0.293 154 A C -2.132 175.662 177.584 0.351 0.000 1.087 154 A CA -0.943 51.162 52.037 0.115 0.000 0.692 154 A CB 1.805 20.816 19.000 0.018 0.000 1.291 154 A HN 0.938 nan 8.150 nan 0.000 0.407 155 L N 1.510 122.956 121.223 0.373 0.000 2.439 155 L HA 0.633 4.965 4.340 -0.014 0.000 0.270 155 L C -0.358 176.728 176.870 0.361 0.000 0.972 155 L CA -0.484 54.604 54.840 0.415 0.000 0.836 155 L CB 1.908 44.256 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 0.314 0.000 2.423 156 Q HA 0.565 4.896 4.340 -0.014 0.000 0.278 156 Q C -2.050 174.152 176.000 0.336 0.000 1.097 156 Q CA -0.862 55.114 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 0.545 nan 8.270 nan 0.000 0.428 157 Y N 0.826 121.265 120.300 0.231 0.000 2.462 157 Y HA 0.380 4.922 4.550 -0.014 0.000 0.346 157 Y C -1.482 174.529 175.900 0.184 0.000 0.976 157 Y CA -0.567 57.667 58.100 0.225 0.000 1.044 157 Y CB 2.416 41.001 38.460 0.209 0.000 1.230 157 Y HN 0.796 nan 8.280 nan 0.000 0.455 158 Q N 4.191 123.643 119.800 -0.579 0.000 2.321 158 Q HA 0.532 4.864 4.340 -0.014 0.000 0.270 158 Q C -0.621 175.141 176.000 -0.396 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 0.068 0.000 2.599 159 G HA2 0.081 4.032 3.960 -0.014 0.000 0.264 159 G HA3 0.081 4.032 3.960 -0.014 0.000 0.264 159 G C -0.616 174.325 174.900 0.069 0.000 1.200 159 G CA -0.431 44.790 45.100 0.201 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 4.353 4.320 -0.014 0.000 0.279 160 K C -0.731 175.886 176.600 0.028 0.000 1.027 160 K CA -0.185 56.127 56.287 0.042 0.000 0.969 160 K CB 0.189 32.721 32.500 0.052 0.000 0.954 160 K HN 0.420 nan 8.250 nan 0.000 0.474 161 N N 3.646 122.342 118.700 -0.007 0.000 2.706 161 N HA 0.119 4.850 4.740 -0.014 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 3.993 3.960 -0.014 0.000 0.215 162 G HA3 0.041 3.993 3.960 -0.014 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 0.480 nan 8.290 nan 0.000 0.535 163 G N -0.001 108.799 108.800 0.001 0.000 2.666 163 G HA2 0.583 4.534 3.960 -0.014 0.000 0.303 163 G HA3 0.583 4.534 3.960 -0.014 0.000 0.303 163 G C -0.582 174.307 174.900 -0.017 0.000 1.412 163 G CA -0.657 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 1.048 121.532 120.500 -0.027 0.000 2.922 164 R HA 0.791 5.122 4.340 -0.014 0.000 0.256 164 R C 0.163 176.441 176.300 -0.037 0.000 1.138 164 R CA -0.548 55.528 56.100 -0.039 0.000 0.995 164 R CB 0.637 30.903 30.300 -0.057 0.000 1.226 164 R HN 0.667 nan 8.270 nan 0.000 0.481 165 G N -0.762 108.011 108.800 -0.044 0.000 2.572 165 G HA2 0.368 4.320 3.960 -0.014 0.000 0.261 165 G HA3 0.368 4.320 3.960 -0.014 0.000 0.261 165 G C 0.968 175.851 174.900 -0.029 0.000 1.197 165 G CA -0.129 44.950 45.100 -0.035 0.000 0.870 165 G HN 0.765 nan 8.290 nan 0.000 0.548 166 A N 0.822 123.639 122.820 -0.005 0.000 1.896 166 A HA -0.163 4.149 4.320 -0.014 0.000 0.220 166 A C 2.368 179.990 177.584 0.063 0.000 1.206 166 A CA 1.776 53.833 52.037 0.033 0.000 0.647 166 A CB -0.633 18.402 19.000 0.058 0.000 0.828 166 A HN 0.598 nan 8.150 nan 0.000 0.455 167 L N -1.843 119.389 121.223 0.015 0.000 2.450 167 L HA -0.118 4.214 4.340 -0.014 0.000 0.224 167 L C 1.540 178.396 176.870 -0.023 0.000 1.149 167 L CA 1.394 56.227 54.840 -0.013 0.000 0.816 167 L CB -0.139 41.836 42.059 -0.139 0.000 0.932 167 L HN 0.310 nan 8.230 nan 0.000 0.449 168 K N -1.347 119.011 120.400 -0.070 0.000 2.506 168 K HA 0.201 4.512 4.320 -0.014 0.000 0.204 168 K C 0.113 176.609 176.600 -0.173 0.000 1.045 168 K CA -0.144 56.061 56.287 -0.136 0.000 1.074 168 K CB 0.699 33.123 32.500 -0.127 0.000 0.842 168 K HN 0.220 nan 8.250 nan 0.000 0.514 169 Q N 1.152 120.859 119.800 -0.156 0.000 2.162 169 Q HA 0.338 4.670 4.340 -0.014 0.000 0.197 169 Q C -0.254 175.573 176.000 -0.288 0.000 1.013 169 Q CA -0.737 54.974 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 -2.012 116.581 118.700 -0.177 0.000 4.104 170 N HA 0.184 4.916 4.740 -0.014 0.000 0.214 170 N C -1.368 174.134 175.510 -0.012 0.000 1.270 170 N CA -0.381 52.591 53.050 -0.130 0.000 0.894 170 N CB 0.603 38.934 38.487 -0.261 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 0.406 4.357 3.960 -0.014 0.000 0.299 171 G HA3 0.406 4.357 3.960 -0.014 0.000 0.299 171 G C -0.754 174.145 174.900 -0.002 0.000 1.315 171 G CA -0.411 44.700 45.100 0.020 0.000 1.045 171 G HN 0.599 nan 8.290 nan 0.000 0.517 172 D N -0.369 120.037 120.400 0.009 0.000 2.472 172 D HA 0.452 5.084 4.640 -0.014 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 1.307 42.229 40.800 0.202 0.000 1.192 172 D HN 0.634 nan 8.370 nan 0.000 0.450 173 G N -0.150 108.449 108.800 -0.334 0.000 2.663 173 G HA2 0.631 4.582 3.960 -0.014 0.000 0.299 173 G HA3 0.631 4.582 3.960 -0.014 0.000 0.299 173 G C -1.705 173.111 174.900 -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 -1.725 118.131 119.950 -0.157 0.000 2.741 174 F HA 0.908 5.426 4.527 -0.014 0.000 0.313 174 F C -0.245 175.521 175.800 -0.056 0.000 1.153 174 F CA -0.634 57.337 58.000 -0.047 0.000 0.931 174 F CB 1.581 40.657 39.000 0.128 0.000 1.335 174 F HN 1.295 nan 8.300 nan 0.000 0.460 175 G N -0.028 108.654 108.800 -0.198 0.000 2.632 175 G HA2 0.644 4.595 3.960 -0.014 0.000 0.292 175 G HA3 0.644 4.595 3.960 -0.014 0.000 0.292 175 G C -1.778 173.146 174.900 0.039 0.000 1.465 175 G CA -0.318 44.576 45.100 -0.343 0.000 0.824 175 G HN 1.403 nan 8.290 nan 0.000 0.509 176 T N -2.144 112.443 114.554 0.055 0.000 2.883 176 T HA 0.856 5.198 4.350 -0.014 0.000 0.301 176 T C -0.205 174.560 174.700 0.108 0.000 1.158 176 T CA -0.064 62.150 62.100 0.190 0.000 1.007 176 T CB 1.673 70.746 68.868 0.342 0.000 1.186 176 T HN 1.859 nan 8.240 nan 0.000 0.499 177 S N 0.082 115.874 115.700 0.153 0.000 2.595 177 S HA 0.870 5.332 4.470 -0.014 0.000 0.281 177 S C -1.363 173.374 174.600 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 64.947 63.200 -0.014 0.000 1.108 177 S HN 1.073 nan 8.310 nan 0.000 0.477 178 V N 1.569 121.617 119.914 0.224 0.000 2.777 178 V HA 0.750 4.862 4.120 -0.014 0.000 0.306 178 V C -0.513 175.729 176.094 0.247 0.000 1.112 178 V CA -0.304 62.164 62.300 0.280 0.000 0.917 178 V CB 1.821 33.819 31.823 0.292 0.000 1.018 178 V HN 1.279 nan 8.190 nan 0.000 0.426 179 T N 1.295 116.008 114.554 0.265 0.000 2.900 179 T HA 0.859 5.201 4.350 -0.014 0.000 0.295 179 T C -0.943 173.978 174.700 0.367 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 0.658 nan 8.240 nan 0.000 0.473 180 Y N 0.835 121.246 120.300 0.185 0.000 3.276 180 Y HA 0.732 5.274 4.550 -0.014 0.000 0.261 180 Y C -0.537 175.436 175.900 0.121 0.000 2.199 180 Y CA -1.168 57.013 58.100 0.135 0.000 0.968 180 Y CB 0.495 39.017 38.460 0.104 0.000 1.755 180 Y HN 0.652 nan 8.280 nan 0.000 0.487 181 I N -1.733 118.585 120.570 -0.421 0.000 3.639 181 I HA 0.114 4.276 4.170 -0.014 0.000 0.265 181 I C -0.601 175.538 176.117 0.037 0.000 1.087 181 I CA 0.164 61.370 61.300 -0.157 0.000 1.427 181 I CB 1.018 39.062 38.000 0.074 0.000 1.824 181 I HN 0.401 nan 8.210 nan 0.000 0.391 182 F N 1.014 120.900 119.950 -0.107 0.000 2.635 182 F HA 0.364 4.883 4.527 -0.014 0.000 0.239 182 F C -0.942 174.818 175.800 -0.067 0.000 1.345 182 F CA -0.484 57.476 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 1.557 121.792 120.400 -0.275 0.000 2.342 183 D HA 0.356 4.988 4.640 -0.014 0.000 0.260 183 D C 0.946 177.147 176.300 -0.166 0.000 1.278 183 D CA 1.094 54.894 54.000 -0.333 0.000 0.910 183 D CB 0.052 40.591 40.800 -0.435 0.000 1.079 183 D HN 0.808 nan 8.370 nan 0.000 0.496 184 G N 2.959 111.627 108.800 -0.221 0.000 2.269 184 G HA2 -0.296 3.655 3.960 -0.014 0.000 0.277 184 G HA3 -0.296 3.655 3.960 -0.014 0.000 0.277 184 G C 0.322 175.057 174.900 -0.276 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 0.790 121.303 120.570 -0.094 0.000 2.418 185 I HA 0.473 4.635 4.170 -0.014 0.000 0.287 185 I C -0.038 176.053 176.117 -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 4.099 119.763 115.700 -0.059 0.000 2.599 186 S HA 0.916 5.378 4.470 -0.014 0.000 0.287 186 S C -0.727 173.947 174.600 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 0.574 123.532 122.820 0.230 0.000 2.539 187 A HA 0.979 5.291 4.320 -0.014 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 1.757 20.897 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 -0.014 0.000 0.295 188 G HA3 0.672 4.624 3.960 -0.014 0.000 0.295 188 G C -1.740 173.309 174.900 0.248 0.000 1.437 188 G CA -0.418 44.838 45.100 0.260 0.000 0.886 188 G HN 1.577 nan 8.290 nan 0.000 0.509 189 F N 1.009 121.007 119.950 0.080 0.000 2.578 189 F HA 0.850 5.368 4.527 -0.014 0.000 0.311 189 F C -0.567 175.269 175.800 0.061 0.000 1.094 189 F CA -0.692 57.356 58.000 0.080 0.000 0.923 189 F CB 2.260 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 0.668 4.980 4.320 -0.014 0.000 0.298 190 A C -2.572 174.471 177.584 -0.903 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 1.348 121.227 120.300 -0.702 0.000 2.477 191 Y HA 0.745 5.287 4.550 -0.014 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 -0.555 0.000 1.033 191 Y CB 1.861 40.147 38.460 -0.290 0.000 1.245 191 Y HN 1.276 nan 8.280 nan 0.000 0.455 192 A N 4.820 126.833 122.820 -1.344 0.000 2.539 192 A HA 0.685 4.997 4.320 -0.014 0.000 0.296 192 A C -1.870 174.914 177.584 -1.333 0.000 1.073 192 A CA -0.830 50.498 52.037 -1.182 0.000 0.700 192 A CB 1.829 20.431 19.000 -0.663 0.000 1.296 192 A HN 0.783 nan 8.150 nan 0.000 0.405 193 N N 0.305 118.406 118.700 -0.999 0.000 2.493 193 N HA 0.537 5.269 4.740 -0.014 0.000 0.279 193 N C -1.495 173.809 175.510 -0.343 0.000 1.082 193 N CA 0.316 53.005 53.050 -0.602 0.000 0.963 193 N CB 2.104 40.357 38.487 -0.390 0.000 1.627 193 N HN 1.014 nan 8.380 nan 0.000 0.499 194 S N 1.641 117.159 115.700 -0.303 0.000 2.556 194 S HA 0.505 4.967 4.470 -0.014 0.000 0.271 194 S C -0.806 173.615 174.600 -0.297 0.000 1.135 194 S CA -0.981 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 0.469 nan 8.310 nan 0.000 0.468 195 K N 0.943 121.187 120.400 -0.260 0.000 2.326 195 K HA 0.309 4.621 4.320 -0.014 0.000 0.275 195 K C 0.200 176.730 176.600 -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 32.935 32.500 -0.206 0.000 0.953 195 K HN 0.450 nan 8.250 nan 0.000 0.475 196 R N 0.359 120.791 120.500 -0.115 0.000 2.553 196 R HA 0.238 4.570 4.340 -0.014 0.000 0.263 196 R C 0.187 176.488 176.300 0.001 0.000 1.066 196 R CA -0.446 55.647 56.100 -0.012 0.000 1.135 196 R CB 1.126 31.391 30.300 -0.059 0.000 1.148 196 R HN 0.702 nan 8.270 nan 0.000 0.558 197 T N -2.763 111.803 114.554 0.019 0.000 2.940 197 T HA 0.185 4.527 4.350 -0.014 0.000 0.288 197 T C 0.435 175.149 174.700 0.024 0.000 1.033 197 T CA -1.000 61.110 62.100 0.018 0.000 1.033 197 T CB 1.504 70.381 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 -0.151 4.481 4.640 -0.014 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 -0.519 40.296 40.800 0.025 0.000 0.955 198 D HN 0.786 nan 8.370 nan 0.000 0.446 199 D N 0.296 120.717 120.400 0.035 0.000 2.190 199 D HA -0.174 4.458 4.640 -0.014 0.000 0.200 199 D C 2.050 178.389 176.300 0.065 0.000 0.992 199 D CA 0.928 54.953 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 -0.189 119.656 119.800 0.075 0.000 2.224 200 Q HA -0.047 4.285 4.340 -0.014 0.000 0.203 200 Q C 1.311 177.381 176.000 0.117 0.000 0.970 200 Q CA 0.641 56.516 55.803 0.122 0.000 0.865 200 Q CB 0.096 28.883 28.738 0.082 0.000 0.922 200 Q HN 0.318 nan 8.270 nan 0.000 0.445 201 N N 0.381 119.126 118.700 0.074 0.000 2.422 201 N HA -0.047 4.685 4.740 -0.014 0.000 0.181 201 N C 0.503 176.055 175.510 0.069 0.000 1.080 201 N CA 0.599 53.691 53.050 0.069 0.000 0.893 201 N CB 0.372 38.888 38.487 0.049 0.000 0.973 201 N HN 0.317 nan 8.380 nan 0.000 0.456 202 Q N 0.133 119.973 119.800 0.066 0.000 2.222 202 Q HA 0.276 4.607 4.340 -0.014 0.000 0.206 202 Q C -0.054 175.983 176.000 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 0.223 nan 8.270 nan 0.000 0.483 203 L N 0.126 121.399 121.223 0.083 0.000 2.399 203 L HA 0.095 4.427 4.340 -0.014 0.000 0.265 203 L C 1.133 178.049 176.870 0.078 0.000 1.089 203 L CA -0.527 54.362 54.840 0.082 0.000 0.802 203 L CB 0.570 42.699 42.059 0.117 0.000 1.180 203 L HN 0.166 nan 8.230 nan 0.000 0.454 204 L N 1.864 123.123 121.223 0.060 0.000 1.997 204 L HA -0.135 4.197 4.340 -0.014 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 -1.154 120.118 121.223 0.082 0.000 2.330 205 L HA 0.710 5.042 4.340 -0.014 0.000 0.271 205 L C 0.184 177.143 176.870 0.148 0.000 1.013 205 L CA 0.117 55.017 54.840 0.100 0.000 0.816 205 L CB 1.058 43.156 42.059 0.065 0.000 1.287 205 L HN 0.295 nan 8.230 nan 0.000 0.435 206 G N 1.391 110.278 108.800 0.144 0.000 2.879 206 G HA2 0.196 4.148 3.960 -0.014 0.000 0.686 206 G HA3 0.196 4.148 3.960 -0.014 0.000 0.686 206 G C -0.925 174.049 174.900 0.123 0.000 1.115 206 G CA -0.536 44.663 45.100 0.165 0.000 0.770 206 G HN 0.833 nan 8.290 nan 0.000 0.601 207 E N 0.220 120.475 120.200 0.092 0.000 2.343 207 E HA 0.740 5.082 4.350 -0.014 0.000 0.286 207 E C 0.119 176.751 176.600 0.054 0.000 0.915 207 E CA 0.677 57.117 56.400 0.068 0.000 0.784 207 E CB 1.386 31.126 29.700 0.066 0.000 1.251 207 E HN 2.173 nan 8.360 nan 0.000 0.407 208 G N 2.460 111.284 108.800 0.040 0.000 2.338 208 G HA2 0.182 4.133 3.960 -0.014 0.000 0.295 208 G HA3 0.182 4.133 3.960 -0.014 0.000 0.295 208 G C -0.615 174.314 174.900 0.049 0.000 1.461 208 G CA -0.438 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 -0.797 119.666 120.400 0.104 0.000 2.324 209 D HA 0.169 4.801 4.640 -0.014 0.000 0.212 209 D C 0.233 176.638 176.300 0.176 0.000 0.984 209 D CA 1.099 55.202 54.000 0.172 0.000 0.885 209 D CB 0.309 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 -0.974 118.058 119.070 -0.065 0.000 2.731 210 H HA 0.716 5.264 4.556 -0.014 0.000 0.368 210 H C -0.653 174.558 175.328 -0.196 0.000 1.168 210 H CA -1.080 54.900 56.048 -0.113 0.000 1.181 210 H CB 1.842 31.562 29.762 -0.070 0.000 1.743 210 H HN -0.141 nan 8.280 nan 0.000 0.547 211 A N 1.516 124.180 122.820 -0.259 0.000 2.330 211 A HA 0.610 4.922 4.320 -0.014 0.000 0.313 211 A C -0.720 176.632 177.584 -0.386 0.000 1.124 211 A CA -0.622 51.134 52.037 -0.469 0.000 0.774 211 A CB 0.859 19.170 19.000 -1.148 0.000 1.198 211 A HN 0.739 nan 8.150 nan 0.000 0.465 212 E N 0.404 120.477 120.200 -0.212 0.000 2.343 212 E HA 0.673 5.015 4.350 -0.014 0.000 0.270 212 E C -0.940 175.536 176.600 -0.207 0.000 0.895 212 E CA -0.758 55.508 56.400 -0.224 0.000 0.767 212 E CB 2.555 32.262 29.700 0.011 0.000 1.248 212 E HN 0.728 nan 8.360 nan 0.000 0.440 213 T N -0.679 113.601 114.554 -0.456 0.000 2.933 213 T HA 0.569 4.910 4.350 -0.014 0.000 0.305 213 T C -1.603 172.798 174.700 -0.498 0.000 1.092 213 T CA -0.613 61.278 62.100 -0.347 0.000 1.008 213 T CB 0.588 69.266 68.868 -0.318 0.000 1.102 213 T HN 0.376 nan 8.240 nan 0.000 0.469 214 Y N 1.427 121.741 120.300 0.024 0.000 2.326 214 Y HA 0.643 5.185 4.550 -0.014 0.000 0.329 214 Y C 0.493 176.388 175.900 -0.009 0.000 0.973 214 Y CA -0.714 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 0.944 nan 8.280 nan 0.000 0.456 215 T N 1.886 116.405 114.554 -0.059 0.000 2.916 215 T HA 0.841 5.183 4.350 -0.014 0.000 0.298 215 T C -0.548 174.162 174.700 0.017 0.000 1.031 215 T CA -0.531 61.545 62.100 -0.041 0.000 0.993 215 T CB 1.226 70.000 68.868 -0.157 0.000 1.045 215 T HN 0.872 nan 8.240 nan 0.000 0.454 216 G N 1.179 110.093 108.800 0.189 0.000 2.571 216 G HA2 0.769 4.721 3.960 -0.014 0.000 0.304 216 G HA3 0.769 4.721 3.960 -0.014 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 -0.910 108.006 108.800 0.193 0.000 2.695 217 G HA2 0.702 4.653 3.960 -0.014 0.000 0.290 217 G HA3 0.702 4.653 3.960 -0.014 0.000 0.290 217 G C -2.189 172.883 174.900 0.288 0.000 1.410 217 G CA -0.651 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 -0.014 0.000 0.260 218 L C -0.634 176.320 176.870 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 44.627 42.059 0.154 0.000 1.361 218 L HN 0.706 nan 8.230 nan 0.000 0.410 219 K N 2.420 122.824 120.400 0.006 0.000 2.542 219 K HA 0.419 4.731 4.320 -0.014 0.000 0.259 219 K C -2.311 174.183 176.600 -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 0.412 4.955 4.550 -0.013 0.000 0.333 220 Y C -1.585 174.126 175.900 -0.315 0.000 0.968 220 Y CA -0.652 57.283 58.100 -0.276 0.000 1.123 220 Y CB 1.650 39.995 38.460 -0.192 0.000 1.165 220 Y HN 0.671 nan 8.280 nan 0.000 0.452 221 D N 5.016 124.884 120.400 -0.886 0.000 2.336 221 D HA 0.686 5.318 4.640 -0.014 0.000 0.248 221 D C -1.666 174.277 176.300 -0.595 0.000 1.326 221 D CA 0.055 53.734 54.000 -0.535 0.000 0.973 221 D CB 0.752 41.422 40.800 -0.216 0.000 1.255 221 D HN 0.822 nan 8.370 nan 0.000 0.558 222 A N 3.116 125.604 122.820 -0.553 0.000 2.586 222 A HA 0.542 4.854 4.320 -0.014 0.000 0.296 222 A C -0.243 177.260 177.584 -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 0.511 nan 8.150 nan 0.000 0.413 223 N N 1.585 120.233 118.700 -0.087 0.000 2.758 223 N HA -0.200 4.531 4.740 -0.014 0.000 0.248 223 N C 0.188 175.675 175.510 -0.038 0.000 1.076 223 N CA 0.739 53.777 53.050 -0.021 0.000 0.696 223 N CB -0.977 37.545 38.487 0.058 0.000 0.979 223 N HN 0.869 nan 8.380 nan 0.000 0.550 224 N N -2.187 116.423 118.700 -0.149 0.000 2.800 224 N HA -0.174 4.558 4.740 -0.014 0.000 0.250 224 N C -0.882 174.448 175.510 -0.300 0.000 1.078 224 N CA 1.263 54.114 53.050 -0.331 0.000 0.804 224 N CB -0.717 37.426 38.487 -0.573 0.000 1.135 224 N HN 0.519 nan 8.380 nan 0.000 0.565 225 I N 0.312 120.855 120.570 -0.045 0.000 2.474 225 I HA 0.350 4.512 4.170 -0.014 0.000 0.294 225 I C -0.135 176.052 176.117 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 6.400 126.703 120.300 0.005 0.000 2.346 226 Y HA 0.569 5.112 4.550 -0.013 0.000 0.332 226 Y C -1.543 174.384 175.900 0.045 0.000 0.985 226 Y CA -0.788 57.296 58.100 -0.026 0.000 1.112 226 Y CB 1.361 39.773 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 -0.483 0.000 2.439 227 L HA 0.868 5.200 4.340 -0.014 0.000 0.270 227 L C -1.338 175.281 176.870 -0.417 0.000 0.972 227 L CA -0.338 54.341 54.840 -0.268 0.000 0.836 227 L CB 1.198 43.232 42.059 -0.041 0.000 1.255 227 L HN 0.845 nan 8.230 nan 0.000 0.404 228 A N 2.641 125.303 122.820 -0.263 0.000 2.572 228 A HA 0.837 5.149 4.320 -0.014 0.000 0.295 228 A C -0.970 176.605 177.584 -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 4.946 4.350 -0.014 0.000 0.311 229 T C -1.802 172.958 174.700 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 0.910 nan 8.240 nan 0.000 0.482 230 Q N 3.157 122.979 119.800 0.037 0.000 2.359 230 Q HA 0.440 4.771 4.340 -0.014 0.000 0.274 230 Q C -2.242 173.893 176.000 0.225 0.000 1.074 230 Q CA -0.696 55.176 55.803 0.114 0.000 0.810 230 Q CB 2.355 31.117 28.738 0.040 0.000 1.342 230 Q HN 0.822 nan 8.270 nan 0.000 0.427 231 Y N 1.277 121.676 120.300 0.163 0.000 2.421 231 Y HA 0.594 5.136 4.550 -0.014 0.000 0.339 231 Y C -1.461 174.526 175.900 0.144 0.000 0.996 231 Y CA -0.239 57.998 58.100 0.228 0.000 1.046 231 Y CB 2.407 41.037 38.460 0.283 0.000 1.226 231 Y HN 0.614 nan 8.280 nan 0.000 0.445 232 T N 5.606 119.809 114.554 -0.585 0.000 2.956 232 T HA 0.342 4.684 4.350 -0.014 0.000 0.312 232 T C -1.970 172.413 174.700 -0.528 0.000 1.151 232 T CA -0.536 61.332 62.100 -0.388 0.000 1.024 232 T CB 1.553 70.310 68.868 -0.185 0.000 1.140 232 T HN 0.762 nan 8.240 nan 0.000 0.473 233 Q N 2.208 121.862 119.800 -0.244 0.000 2.330 233 Q HA 0.639 4.970 4.340 -0.014 0.000 0.269 233 Q C -0.722 175.199 176.000 -0.132 0.000 1.022 233 Q CA -0.694 54.998 55.803 -0.185 0.000 0.796 233 Q CB 1.588 30.310 28.738 -0.027 0.000 1.271 233 Q HN 0.810 nan 8.270 nan 0.000 0.450 234 T N 0.383 114.772 114.554 -0.275 0.000 2.912 234 T HA 0.578 4.920 4.350 -0.014 0.000 0.288 234 T C -1.146 173.238 174.700 -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 69.637 68.868 -0.132 0.000 1.056 234 T HN 0.445 nan 8.240 nan 0.000 0.480 235 Y N 1.806 122.118 120.300 0.019 0.000 2.426 235 Y HA 0.429 4.971 4.550 -0.014 0.000 0.325 235 Y C 0.666 176.537 175.900 -0.049 0.000 0.989 235 Y CA -1.021 57.090 58.100 0.018 0.000 1.284 235 Y CB 0.838 39.330 38.460 0.053 0.000 1.104 235 Y HN 0.832 nan 8.280 nan 0.000 0.481 236 N N 1.103 119.849 118.700 0.076 0.000 2.741 236 N HA -0.224 4.508 4.740 -0.014 0.000 0.250 236 N C 0.462 175.906 175.510 -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 37.604 38.487 -0.049 0.000 1.090 236 N HN 0.750 nan 8.380 nan 0.000 0.558 237 A N -0.944 121.880 122.820 0.006 0.000 1.997 237 A HA 0.158 4.470 4.320 -0.014 0.000 0.198 237 A C 0.904 178.692 177.584 0.339 0.000 1.449 237 A CA 1.173 53.237 52.037 0.046 0.000 0.908 237 A CB 0.021 18.949 19.000 -0.119 0.000 0.984 237 A HN 0.335 nan 8.150 nan 0.000 0.487 238 T N 0.535 115.224 114.554 0.225 0.000 2.794 238 T HA 0.517 4.859 4.350 -0.014 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 0.753 69.666 68.868 0.075 0.000 0.905 238 T HN 0.341 nan 8.240 nan 0.000 0.516 239 R N 1.722 122.231 120.500 0.016 0.000 2.623 239 R HA 0.432 4.764 4.340 -0.014 0.000 0.271 239 R C 0.234 176.434 176.300 -0.168 0.000 1.043 239 R CA -0.276 55.673 56.100 -0.251 0.000 1.083 239 R CB 0.367 30.488 30.300 -0.298 0.000 0.974 239 R HN 0.837 nan 8.270 nan 0.000 0.436 240 A N 2.795 125.488 122.820 -0.212 0.000 2.654 240 A HA 0.511 4.822 4.320 -0.014 0.000 0.345 240 A C 0.824 178.302 177.584 -0.178 0.000 1.368 240 A CA 0.117 52.061 52.037 -0.155 0.000 0.895 240 A CB 0.034 18.954 19.000 -0.134 0.000 1.143 240 A HN 0.930 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 3.763 3.960 -0.014 0.000 0.303 241 G HA3 -0.189 3.763 3.960 -0.014 0.000 0.303 241 G C 0.744 175.546 174.900 -0.164 0.000 1.270 241 G CA 0.763 45.776 45.100 -0.145 0.000 0.988 241 G HN 2.113 nan 8.290 nan 0.000 0.551 249 G N 0.150 108.845 108.800 -0.175 0.000 2.491 249 G HA2 0.244 4.196 3.960 -0.014 0.000 0.183 249 G HA3 0.244 4.196 3.960 -0.014 0.000 0.183 249 G C -2.008 172.672 174.900 -0.365 0.000 1.221 249 G CA -0.563 44.428 45.100 -0.182 0.000 0.996 249 G HN -0.151 nan 8.290 nan 0.000 0.474 250 F N 1.470 121.432 119.950 0.021 0.000 2.522 250 F HA 0.760 5.278 4.527 -0.014 0.000 0.324 250 F C 0.817 176.628 175.800 0.018 0.000 1.077 250 F CA -0.135 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 2.132 125.067 122.820 0.191 0.000 2.409 251 A HA 0.251 4.562 4.320 -0.014 0.000 0.262 251 A C 0.732 178.388 177.584 0.120 0.000 1.113 251 A CA -0.424 51.676 52.037 0.105 0.000 0.790 251 A CB -0.023 19.008 19.000 0.051 0.000 1.046 251 A HN 0.965 nan 8.150 nan 0.000 0.496 252 N N 0.535 119.298 118.700 0.105 0.000 2.272 252 N HA -0.091 4.640 4.740 -0.014 0.000 0.185 252 N C 0.397 175.973 175.510 0.110 0.000 1.014 252 N CA 1.807 54.925 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 -0.837 119.589 120.400 0.043 0.000 2.583 253 K HA 0.614 4.925 4.320 -0.014 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 1.392 33.895 32.500 0.005 0.000 1.347 253 K HN -0.035 nan 8.250 nan 0.000 0.425 254 A N 2.840 125.567 122.820 -0.155 0.000 2.609 254 A HA 0.605 4.916 4.320 -0.014 0.000 0.291 254 A C -1.898 175.615 177.584 -0.119 0.000 1.096 254 A CA -0.743 51.240 52.037 -0.090 0.000 0.684 254 A CB 2.122 21.092 19.000 -0.050 0.000 1.282 254 A HN 0.610 nan 8.150 nan 0.000 0.412 255 Q N 0.996 120.759 119.800 -0.062 0.000 2.321 255 Q HA 0.473 4.804 4.340 -0.014 0.000 0.270 255 Q C -1.323 174.650 176.000 -0.045 0.000 1.032 255 Q CA -0.733 55.023 55.803 -0.077 0.000 0.784 255 Q CB 2.137 30.913 28.738 0.062 0.000 1.264 255 Q HN 0.682 nan 8.270 nan 0.000 0.448 256 N N 2.026 120.641 118.700 -0.142 0.000 2.321 256 N HA 0.567 5.299 4.740 -0.014 0.000 0.299 256 N C -1.598 173.965 175.510 0.088 0.000 1.048 256 N CA -0.338 52.696 53.050 -0.027 0.000 0.836 256 N CB 1.730 40.191 38.487 -0.042 0.000 1.269 256 N HN 0.446 nan 8.380 nan 0.000 0.486 257 F N 0.521 120.487 119.950 0.027 0.000 2.581 257 F HA 0.411 4.930 4.527 -0.013 0.000 0.311 257 F C -0.999 174.842 175.800 0.069 0.000 1.113 257 F CA -0.580 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 4.345 124.108 120.200 -0.729 0.000 2.314 258 E HA 0.708 5.050 4.350 -0.014 0.000 0.272 258 E C -1.681 174.522 176.600 -0.660 0.000 0.884 258 E CA -1.054 55.004 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 0.748 120.432 119.914 -0.383 0.000 2.733 259 V HA 0.842 4.954 4.120 -0.014 0.000 0.306 259 V C -0.831 175.244 176.094 -0.031 0.000 1.084 259 V CA -0.841 61.353 62.300 -0.177 0.000 0.905 259 V CB 1.612 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 2.978 125.807 122.820 0.014 0.000 2.449 260 A HA 1.056 5.368 4.320 -0.014 0.000 0.302 260 A C -0.524 177.113 177.584 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 1.982 nan 8.150 nan 0.000 0.410 261 A N 1.723 124.610 122.820 0.112 0.000 2.488 261 A HA 0.787 5.099 4.320 -0.014 0.000 0.298 261 A C -0.916 176.750 177.584 0.138 0.000 1.044 261 A CA -0.429 51.676 52.037 0.113 0.000 0.693 261 A CB 1.265 20.311 19.000 0.078 0.000 1.272 261 A HN 1.336 nan 8.150 nan 0.000 0.402 262 Q N 0.871 120.769 119.800 0.163 0.000 2.522 262 Q HA 0.635 4.966 4.340 -0.014 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 0.835 121.075 120.300 -0.101 0.000 2.425 263 Y HA 0.390 4.932 4.550 -0.013 0.000 0.344 263 Y C -1.292 174.409 175.900 -0.331 0.000 0.969 263 Y CA -0.628 57.340 58.100 -0.221 0.000 1.052 263 Y CB 2.608 40.871 38.460 -0.328 0.000 1.215 263 Y HN 0.772 nan 8.280 nan 0.000 0.451 264 Q N 5.368 124.571 119.800 -0.995 0.000 2.466 264 Q HA 0.380 4.712 4.340 -0.014 0.000 0.242 264 Q C -1.885 173.714 176.000 -0.667 0.000 1.046 264 Q CA -0.338 55.062 55.803 -0.671 0.000 0.841 264 Q CB -0.073 28.392 28.738 -0.455 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 57.870 58.000 -0.174 0.000 1.271 265 F CB 0.648 39.394 39.000 -0.423 0.000 1.120 265 F HN 0.660 nan 8.300 nan 0.000 0.579 266 D N 2.629 123.150 120.400 0.201 0.000 2.228 266 D HA -0.292 4.340 4.640 -0.014 0.000 0.203 266 D C 1.369 177.769 176.300 0.167 0.000 0.988 266 D CA 1.434 55.518 54.000 0.139 0.000 0.864 266 D CB -0.716 40.202 40.800 0.196 0.000 0.928 266 D HN 0.559 nan 8.370 nan 0.000 0.469 267 F N -1.515 118.525 119.950 0.150 0.000 2.692 267 F HA 0.599 5.118 4.527 -0.014 0.000 0.303 267 F C 1.567 177.458 175.800 0.150 0.000 1.114 267 F CA -0.260 57.819 58.000 0.131 0.000 1.361 267 F CB 0.554 39.628 39.000 0.122 0.000 1.063 267 F HN 0.133 nan 8.300 nan 0.000 0.550 268 G N 0.627 109.298 108.800 -0.215 0.000 2.339 268 G HA2 -0.246 3.706 3.960 -0.014 0.000 0.209 268 G HA3 -0.246 3.706 3.960 -0.014 0.000 0.209 268 G C -0.269 174.510 174.900 -0.201 0.000 1.015 268 G CA -0.187 44.748 45.100 -0.274 0.000 0.635 268 G HN 0.436 nan 8.290 nan 0.000 0.499 269 L N 1.711 122.804 121.223 -0.216 0.000 2.416 269 L HA 0.742 5.074 4.340 -0.014 0.000 0.272 269 L C 0.723 177.639 176.870 0.076 0.000 1.161 269 L CA 0.106 54.991 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 6.538 127.098 120.500 0.100 0.000 2.629 270 R HA 0.416 4.748 4.340 -0.014 0.000 0.275 270 R C -2.679 173.658 176.300 0.062 0.000 1.719 270 R CA -1.525 54.593 56.100 0.030 0.000 1.472 270 R CB 0.811 31.152 30.300 0.069 0.000 1.237 270 R HN 0.485 nan 8.270 nan 0.000 0.589 271 P HA 0.046 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 63.134 63.100 0.112 0.000 0.784 271 P CB 1.696 33.487 31.700 0.152 0.000 0.923 272 S N 0.984 116.748 115.700 0.106 0.000 2.536 272 S HA 0.565 5.026 4.470 -0.014 0.000 0.271 272 S C -1.467 173.203 174.600 0.118 0.000 1.134 272 S CA -0.564 57.699 58.200 0.105 0.000 0.897 272 S CB 0.978 64.234 63.200 0.093 0.000 1.094 272 S HN 0.171 nan 8.310 nan 0.000 0.473 273 V N 2.507 122.489 119.914 0.113 0.000 2.760 273 V HA 0.987 5.099 4.120 -0.014 0.000 0.309 273 V C 0.012 176.171 176.094 0.107 0.000 1.077 273 V CA -0.152 62.215 62.300 0.113 0.000 0.910 273 V CB 1.285 33.168 31.823 0.101 0.000 1.008 273 V HN 1.295 nan 8.190 nan 0.000 0.424 274 A N 3.588 126.474 122.820 0.110 0.000 2.602 274 A HA 0.940 5.252 4.320 -0.014 0.000 0.290 274 A C -2.146 175.500 177.584 0.103 0.000 1.114 274 A CA -0.608 51.483 52.037 0.090 0.000 0.683 274 A CB 2.042 21.078 19.000 0.060 0.000 1.281 274 A HN 1.309 nan 8.150 nan 0.000 0.416 275 Y N 0.265 120.509 120.300 -0.093 0.000 2.513 275 Y HA 0.690 5.231 4.550 -0.014 0.000 0.340 275 Y C -1.599 174.170 175.900 -0.219 0.000 1.055 275 Y CA -0.871 57.147 58.100 -0.136 0.000 1.020 275 Y CB 1.697 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 3.900 124.442 121.223 -1.136 0.000 2.506 276 L HA 0.763 5.095 4.340 -0.014 0.000 0.257 276 L C -1.914 174.451 176.870 -0.843 0.000 0.964 276 L CA -1.062 53.264 54.840 -0.857 0.000 0.836 276 L CB 2.383 44.091 42.059 -0.585 0.000 1.384 276 L HN 0.799 nan 8.230 nan 0.000 0.410 277 Q N 0.996 120.567 119.800 -0.381 0.000 2.435 277 Q HA 0.683 5.014 4.340 -0.014 0.000 0.282 277 Q C -1.825 174.161 176.000 -0.023 0.000 1.020 277 Q CA -0.712 54.985 55.803 -0.176 0.000 0.820 277 Q CB 2.347 31.045 28.738 -0.067 0.000 1.436 277 Q HN 0.676 nan 8.270 nan 0.000 0.395 278 S N 1.373 117.063 115.700 -0.017 0.000 2.659 278 S HA 0.484 4.945 4.470 -0.014 0.000 0.312 278 S C -1.374 173.234 174.600 0.013 0.000 1.114 278 S CA -0.604 57.598 58.200 0.003 0.000 1.063 278 S CB 0.995 64.187 63.200 -0.014 0.000 0.996 278 S HN 0.478 nan 8.310 nan 0.000 0.478 279 K N 3.318 123.734 120.400 0.026 0.000 2.323 279 K HA 0.563 4.875 4.320 -0.014 0.000 0.259 279 K C -0.102 176.507 176.600 0.014 0.000 0.947 279 K CA -0.466 55.838 56.287 0.029 0.000 0.819 279 K CB 1.294 33.825 32.500 0.052 0.000 1.109 279 K HN 0.808 nan 8.250 nan 0.000 0.429 280 G N 3.375 112.181 108.800 0.011 0.000 2.388 280 G HA2 0.455 4.406 3.960 -0.014 0.000 0.330 280 G HA3 0.455 4.406 3.960 -0.014 0.000 0.330 280 G C -0.780 174.135 174.900 0.024 0.000 1.142 280 G CA -0.491 44.615 45.100 0.009 0.000 0.908 280 G HN 0.356 nan 8.290 nan 0.000 0.473 281 K N 1.728 122.145 120.400 0.029 0.000 2.259 281 K HA 0.344 4.656 4.320 -0.014 0.000 0.252 281 K C -0.782 175.852 176.600 0.058 0.000 0.936 281 K CA -0.732 55.581 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 0.602 nan 8.250 nan 0.000 0.427 282 D N 2.058 122.498 120.400 0.066 0.000 3.082 282 D HA -0.181 4.450 4.640 -0.014 0.000 0.234 282 D C -0.357 175.995 176.300 0.088 0.000 1.159 282 D CA 0.611 54.657 54.000 0.076 0.000 0.875 282 D CB -0.885 39.959 40.800 0.074 0.000 0.946 282 D HN 0.408 nan 8.370 nan 0.000 0.411 283 L N 1.097 122.383 121.223 0.106 0.000 2.865 283 L HA 0.162 4.494 4.340 -0.014 0.000 0.233 283 L C 0.887 177.869 176.870 0.186 0.000 1.320 283 L CA -0.412 54.500 54.840 0.120 0.000 1.225 283 L CB -0.566 41.543 42.059 0.083 0.000 1.542 283 L HN 0.184 nan 8.230 nan 0.000 0.432 284 N N 2.175 120.960 118.700 0.140 0.000 2.689 284 N HA -0.245 4.486 4.740 -0.014 0.000 0.263 284 N C 1.010 176.601 175.510 0.136 0.000 0.987 284 N CA 0.555 53.683 53.050 0.129 0.000 0.782 284 N CB -0.577 37.985 38.487 0.125 0.000 0.903 284 N HN 0.922 nan 8.380 nan 0.000 0.547 285 G N -1.377 107.481 108.800 0.097 0.000 2.159 285 G HA2 -0.321 3.631 3.960 -0.014 0.000 0.227 285 G HA3 -0.321 3.631 3.960 -0.014 0.000 0.227 285 G C 0.099 174.962 174.900 -0.062 0.000 0.986 285 G CA 0.214 45.317 45.100 0.005 0.000 0.651 285 G HN 0.548 nan 8.290 nan 0.000 0.523 286 Y N 0.290 120.601 120.300 0.019 0.000 2.527 286 Y HA 0.418 4.960 4.550 -0.014 0.000 0.247 286 Y C 2.060 177.970 175.900 0.017 0.000 1.138 286 Y CA 0.824 58.934 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 0.983 nan 8.280 nan 0.000 0.531 287 G N 0.864 109.757 108.800 0.156 0.000 2.556 287 G HA2 -0.303 3.648 3.960 -0.014 0.000 0.283 287 G HA3 -0.303 3.648 3.960 -0.014 0.000 0.283 287 G C -0.893 174.064 174.900 0.096 0.000 1.177 287 G CA 0.202 45.363 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 5.267 4.640 -0.014 0.000 0.236 288 D C 0.422 176.757 176.300 0.058 0.000 1.082 288 D CA -0.001 54.035 54.000 0.060 0.000 0.834 288 D CB 1.443 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 1.025 120.852 119.800 0.045 0.000 2.484 289 Q HA 0.380 4.712 4.340 -0.014 0.000 0.285 289 Q C -1.000 175.012 176.000 0.019 0.000 1.097 289 Q CA -0.790 55.033 55.803 0.033 0.000 0.802 289 Q CB 2.420 31.168 28.738 0.018 0.000 1.444 289 Q HN 0.320 nan 8.270 nan 0.000 0.429 290 D N 1.191 121.600 120.400 0.016 0.000 2.225 290 D HA 0.322 4.954 4.640 -0.014 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 1.300 42.114 40.800 0.023 0.000 1.156 290 D HN 0.413 nan 8.370 nan 0.000 0.450 291 I N 1.369 121.931 120.570 -0.014 0.000 3.526 291 I HA 0.170 4.332 4.170 -0.014 0.000 0.294 291 I C 0.554 176.656 176.117 -0.025 0.000 1.229 291 I CA 0.271 61.552 61.300 -0.031 0.000 1.408 291 I CB 0.525 38.504 38.000 -0.036 0.000 1.127 291 I HN 0.105 nan 8.210 nan 0.000 0.439 292 L N 0.940 122.156 121.223 -0.012 0.000 2.545 292 L HA 0.460 4.792 4.340 -0.014 0.000 0.258 292 L C -1.490 175.376 176.870 -0.007 0.000 0.942 292 L CA -0.519 54.324 54.840 0.005 0.000 0.855 292 L CB 2.033 44.095 42.059 0.005 0.000 1.374 292 L HN -0.071 nan 8.230 nan 0.000 0.411 293 K N 3.911 124.333 120.400 0.036 0.000 2.575 293 K HA 0.426 4.738 4.320 -0.014 0.000 0.271 293 K C -2.330 174.306 176.600 0.059 0.000 1.013 293 K CA -0.527 55.735 56.287 -0.042 0.000 0.939 293 K CB 1.253 33.751 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 -0.014 0.000 0.335 294 Y C -2.002 173.811 175.900 -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 2.213 122.212 119.914 0.143 0.000 2.495 295 V HA 0.403 4.514 4.120 -0.014 0.000 0.298 295 V C -1.079 175.098 176.094 0.138 0.000 1.031 295 V CA -0.570 61.811 62.300 0.136 0.000 0.871 295 V CB 1.579 33.498 31.823 0.160 0.000 0.988 295 V HN 0.856 nan 8.190 nan 0.000 0.432 296 D N 2.889 123.376 120.400 0.144 0.000 2.505 296 D HA 0.585 5.217 4.640 -0.014 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 4.910 4.120 -0.014 0.000 0.301 297 V C 0.098 176.336 176.094 0.240 0.000 1.044 297 V CA -0.046 62.369 62.300 0.192 0.000 0.874 297 V CB 1.540 33.474 31.823 0.185 0.000 1.002 297 V HN 0.755 nan 8.190 nan 0.000 0.424 298 G N 3.834 112.754 108.800 0.199 0.000 2.606 298 G HA2 0.944 4.895 3.960 -0.014 0.000 0.300 298 G HA3 0.944 4.895 3.960 -0.014 0.000 0.300 298 G C -1.390 173.603 174.900 0.155 0.000 1.360 298 G CA 0.010 45.226 45.100 0.195 0.000 0.783 298 G HN 1.460 nan 8.290 nan 0.000 0.484 299 A N -1.033 121.876 122.820 0.149 0.000 2.604 299 A HA 0.889 5.201 4.320 -0.014 0.000 0.295 299 A C -0.647 177.009 177.584 0.121 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 1.910 nan 8.150 nan 0.000 0.407 300 T N -0.254 114.342 114.554 0.071 0.000 2.876 300 T HA 0.618 4.959 4.350 -0.014 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 1.052 69.825 68.868 -0.158 0.000 1.021 300 T HN 1.059 nan 8.240 nan 0.000 0.458 301 Y N 4.419 124.556 120.300 -0.271 0.000 2.328 301 Y HA 0.586 5.128 4.550 -0.013 0.000 0.337 301 Y C -1.624 173.982 175.900 -0.489 0.000 0.966 301 Y CA -1.440 56.475 58.100 -0.309 0.000 1.136 301 Y CB 0.874 39.148 38.460 -0.311 0.000 1.170 301 Y HN 0.703 nan 8.280 nan 0.000 0.470 302 Y N 6.819 126.586 120.300 -0.889 0.000 2.367 302 Y HA 0.224 4.765 4.550 -0.015 0.000 0.342 302 Y C 0.248 175.693 175.900 -0.759 0.000 0.979 302 Y CA -0.422 57.308 58.100 -0.617 0.000 1.161 302 Y CB 0.471 38.718 38.460 -0.355 0.000 1.155 302 Y HN 0.660 nan 8.280 nan 0.000 0.503 303 F N 1.269 121.147 119.950 -0.120 0.000 2.234 303 F HA -0.074 4.445 4.527 -0.014 0.000 0.296 303 F C 0.729 176.545 175.800 0.027 0.000 1.089 303 F CA 0.830 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 -1.404 117.438 118.700 0.237 0.000 3.427 304 N HA 0.047 4.779 4.740 -0.014 0.000 0.313 304 N C -0.590 174.994 175.510 0.124 0.000 1.491 304 N CA -0.732 52.401 53.050 0.139 0.000 0.870 304 N CB 0.084 38.650 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 0.258 4.570 4.320 -0.014 0.000 0.193 305 K C -0.183 176.443 176.600 0.044 0.000 1.026 305 K CA 0.443 56.748 56.287 0.030 0.000 1.093 305 K CB -0.405 32.084 32.500 -0.018 0.000 0.849 305 K HN 0.424 nan 8.250 nan 0.000 0.509 306 N N -0.257 118.495 118.700 0.086 0.000 2.129 306 N HA 0.115 4.847 4.740 -0.014 0.000 0.222 306 N C -0.781 174.793 175.510 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 39.250 38.487 0.078 0.000 1.093 306 N HN 0.144 nan 8.380 nan 0.000 0.501 307 M N 1.081 120.810 119.600 0.216 0.000 2.484 307 M HA 0.351 4.823 4.480 -0.014 0.000 0.289 307 M C -1.575 174.953 176.300 0.380 0.000 1.206 307 M CA -0.293 55.190 55.300 0.305 0.000 0.892 307 M CB 2.223 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 0.817 116.729 115.700 0.353 0.000 2.611 308 S HA 0.928 5.389 4.470 -0.014 0.000 0.268 308 S C -1.295 173.461 174.600 0.261 0.000 1.156 308 S CA -0.852 57.458 58.200 0.183 0.000 0.817 308 S CB 1.815 64.900 63.200 -0.193 0.000 1.122 308 S HN 0.717 nan 8.310 nan 0.000 0.466 309 T N 1.367 116.012 114.554 0.151 0.000 2.906 309 T HA 0.856 5.198 4.350 -0.014 0.000 0.295 309 T C -1.520 173.290 174.700 0.183 0.000 1.075 309 T CA -0.691 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 1.166 nan 8.240 nan 0.000 0.498 310 Y N -1.634 118.679 120.300 0.022 0.000 2.656 310 Y HA 0.823 5.364 4.550 -0.015 0.000 0.334 310 Y C -1.804 174.127 175.900 0.051 0.000 1.179 310 Y CA -1.468 56.637 58.100 0.008 0.000 1.050 310 Y CB 0.930 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 1.600 121.641 119.914 0.212 0.000 2.808 311 V HA 0.673 4.785 4.120 -0.014 0.000 0.308 311 V C -1.985 174.249 176.094 0.234 0.000 1.099 311 V CA -0.198 62.201 62.300 0.164 0.000 0.920 311 V CB 1.905 33.794 31.823 0.110 0.000 1.014 311 V HN 0.938 nan 8.190 nan 0.000 0.425 312 D N 3.861 124.413 120.400 0.253 0.000 2.819 312 D HA 0.447 5.079 4.640 -0.014 0.000 0.232 312 D C -2.088 174.501 176.300 0.482 0.000 1.160 312 D CA -0.073 54.106 54.000 0.298 0.000 0.858 312 D CB 2.091 42.958 40.800 0.111 0.000 1.610 312 D HN 0.505 nan 8.370 nan 0.000 0.481 313 Y N 2.541 123.023 120.300 0.303 0.000 2.327 313 Y HA 0.330 4.872 4.550 -0.014 0.000 0.325 313 Y C -0.970 175.028 175.900 0.162 0.000 0.999 313 Y CA -1.012 57.223 58.100 0.225 0.000 1.195 313 Y CB 1.004 39.548 38.460 0.140 0.000 1.132 313 Y HN 0.225 nan 8.280 nan 0.000 0.455 314 K N 7.399 127.684 120.400 -0.192 0.000 2.248 314 K HA 0.518 4.830 4.320 -0.014 0.000 0.281 314 K C -1.203 175.036 176.600 -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 32.310 32.500 -1.039 0.000 1.077 314 K HN 0.773 nan 8.250 nan 0.000 0.474 315 I N 4.298 124.603 120.570 -0.441 0.000 2.388 315 I HA 0.108 4.269 4.170 -0.014 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 -0.348 0.000 1.187 315 I CB 0.940 38.757 38.000 -0.305 0.000 1.351 315 I HN 0.538 nan 8.210 nan 0.000 0.472 316 N N 6.118 124.729 118.700 -0.148 0.000 2.452 316 N HA 0.177 4.908 4.740 -0.014 0.000 0.266 316 N C 0.521 176.023 175.510 -0.013 0.000 1.175 316 N CA 0.218 53.221 53.050 -0.079 0.000 0.945 316 N CB 1.204 39.614 38.487 -0.128 0.000 1.063 316 N HN 0.581 nan 8.380 nan 0.000 0.472 317 L N 2.992 124.235 121.223 0.034 0.000 2.607 317 L HA 0.223 4.554 4.340 -0.014 0.000 0.228 317 L C 0.738 177.629 176.870 0.035 0.000 1.123 317 L CA -0.056 54.812 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 0.348 121.582 121.223 0.019 0.000 2.467 318 L HA 0.096 4.428 4.340 -0.014 0.000 0.270 318 L C -0.088 176.787 176.870 0.009 0.000 1.205 318 L CA 0.252 55.099 54.840 0.012 0.000 0.828 318 L CB 0.426 42.484 42.059 -0.003 0.000 1.101 318 L HN 0.013 nan 8.230 nan 0.000 0.479 319 D N 0.734 121.141 120.400 0.012 0.000 2.192 319 D HA 0.139 4.770 4.640 -0.014 0.000 0.246 319 D C -0.705 175.601 176.300 0.010 0.000 1.042 319 D CA -0.402 53.606 54.000 0.013 0.000 0.847 319 D CB 1.690 42.502 40.800 0.020 0.000 1.186 319 D HN 0.341 nan 8.370 nan 0.000 0.461 320 D N 1.120 121.525 120.400 0.008 0.000 2.417 320 D HA 0.030 4.662 4.640 -0.014 0.000 0.250 320 D C 0.993 177.303 176.300 0.017 0.000 1.166 320 D CA 0.366 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 2.414 121.127 118.700 0.022 0.000 1.850 321 N HA -0.022 4.709 4.740 -0.014 0.000 0.230 321 N C 0.971 176.512 175.510 0.052 0.000 1.419 321 N CA -0.164 52.908 53.050 0.037 0.000 0.762 321 N CB 1.101 39.616 38.487 0.046 0.000 1.047 321 N HN 0.348 nan 8.380 nan 0.000 0.503 322 R N -0.576 119.920 120.500 -0.008 0.000 1.703 322 R HA -0.089 4.242 4.340 -0.014 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 28.503 30.300 0.018 0.000 1.121 322 R HN 0.082 nan 8.270 nan 0.000 0.550 323 S N 0.122 115.824 115.700 0.003 0.000 2.387 323 S HA 0.076 4.538 4.470 -0.014 0.000 0.226 323 S C 1.670 176.242 174.600 -0.047 0.000 1.026 323 S CA 1.113 59.314 58.200 0.000 0.000 0.972 323 S CB 0.018 63.252 63.200 0.055 0.000 0.814 323 S HN 0.564 nan 8.310 nan 0.000 0.477 324 A N 0.563 123.330 122.820 -0.090 0.000 2.119 324 A HA 0.434 4.745 4.320 -0.014 0.000 0.216 324 A C 1.701 179.232 177.584 -0.088 0.000 1.152 324 A CA 0.936 52.905 52.037 -0.112 0.000 0.708 324 A CB -0.857 18.053 19.000 -0.151 0.000 0.805 324 A HN 0.976 nan 8.150 nan 0.000 0.460 325 G N -0.893 107.867 108.800 -0.067 0.000 2.149 325 G HA2 -0.205 3.747 3.960 -0.014 0.000 0.235 325 G HA3 -0.205 3.747 3.960 -0.014 0.000 0.235 325 G C 0.014 174.875 174.900 -0.065 0.000 1.018 325 G CA 0.204 45.268 45.100 -0.060 0.000 0.728 325 G HN 0.466 nan 8.290 nan 0.000 0.508 326 I N 1.333 121.862 120.570 -0.067 0.000 2.395 326 I HA 0.338 4.500 4.170 -0.014 0.000 0.289 326 I C 1.089 177.170 176.117 -0.061 0.000 1.023 326 I CA -0.220 61.039 61.300 -0.068 0.000 1.350 326 I CB 1.539 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 3.429 119.086 115.700 -0.071 0.000 2.565 327 S HA 0.196 4.658 4.470 -0.014 0.000 0.276 327 S C 0.865 175.417 174.600 -0.080 0.000 1.326 327 S CA -0.265 57.890 58.200 -0.074 0.000 1.045 327 S CB 0.622 63.767 63.200 -0.091 0.000 0.918 327 S HN 0.795 nan 8.310 nan 0.000 0.505 328 T N 0.489 115.004 114.554 -0.066 0.000 3.091 328 T HA 0.304 4.645 4.350 -0.014 0.000 0.277 328 T C -0.044 174.617 174.700 -0.065 0.000 0.996 328 T CA -0.479 61.586 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 1.884 122.238 120.400 -0.076 0.000 2.432 329 D HA 0.347 4.979 4.640 -0.014 0.000 0.258 329 D C -0.672 175.559 176.300 -0.116 0.000 1.146 329 D CA -0.415 53.544 54.000 -0.067 0.000 1.015 329 D CB 1.082 41.857 40.800 -0.041 0.000 1.107 329 D HN 0.188 nan 8.370 nan 0.000 0.529 330 D N -0.373 119.980 120.400 -0.078 0.000 2.348 330 D HA 0.450 5.082 4.640 -0.014 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 -0.105 0.000 0.967 330 D CB 1.655 42.468 40.800 0.021 0.000 1.139 330 D HN -0.060 nan 8.370 nan 0.000 0.466 331 V N 0.255 120.083 119.914 -0.143 0.000 2.888 331 V HA 0.475 4.586 4.120 -0.014 0.000 0.309 331 V C -0.514 175.664 176.094 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 33.871 31.823 -0.417 0.000 1.021 331 V HN 0.254 nan 8.190 nan 0.000 0.426 332 V N 2.381 122.457 119.914 0.269 0.000 2.531 332 V HA 0.884 4.995 4.120 -0.014 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 1.780 33.789 31.823 0.310 0.000 0.995 332 V HN 1.130 nan 8.190 nan 0.000 0.424 333 A N 5.329 128.354 122.820 0.341 0.000 2.337 333 A HA 0.974 5.285 4.320 -0.014 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 20.503 19.000 0.092 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 5.014 4.340 -0.014 0.000 0.266 334 L C -0.043 176.701 176.870 -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 3.701 112.105 108.800 -0.659 0.000 2.690 335 G HA2 0.627 4.579 3.960 -0.014 0.000 0.293 335 G HA3 0.627 4.579 3.960 -0.014 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 0.396 nan 8.290 nan 0.000 0.485 336 L N 1.378 122.537 121.223 -0.107 0.000 2.381 336 L HA 0.773 5.104 4.340 -0.014 0.000 0.274 336 L C -1.108 175.838 176.870 0.126 0.000 0.988 336 L CA -1.054 53.817 54.840 0.052 0.000 0.824 336 L CB 1.780 43.871 42.059 0.054 0.000 1.263 336 L HN 0.469 nan 8.230 nan 0.000 0.410 337 V N 5.270 125.303 119.914 0.199 0.000 2.760 337 V HA 0.487 4.598 4.120 -0.014 0.000 0.309 337 V C -1.840 174.377 176.094 0.205 0.000 1.077 337 V CA -0.409 62.001 62.300 0.183 0.000 0.910 337 V CB 2.320 34.255 31.823 0.186 0.000 1.008 337 V HN 0.628 nan 8.190 nan 0.000 0.424 338 Y N 6.424 126.763 120.300 0.064 0.000 2.352 338 Y HA 0.749 5.288 4.550 -0.018 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 1.679 40.183 38.460 0.074 0.000 1.192 338 Y HN 0.762 nan 8.280 nan 0.000 0.458 339 Q N 6.159 125.536 119.800 -0.706 0.000 2.389 339 Q HA 0.598 4.929 4.340 -0.014 0.000 0.277 339 Q C -1.793 173.841 176.000 -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 -0.385 0.000 2.286 340 F HA 0.000 4.518 4.527 -0.015 0.000 0.279 340 F CA 0.000 57.888 58.000 -0.187 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