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_A 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 4.747 4.350 -0.011 0.000 0.283 2 E C 0.599 177.261 176.600 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 2.274 122.924 120.570 0.133 0.000 4.018 3 I HA 0.335 4.498 4.170 -0.011 0.000 0.337 3 I C -0.640 175.595 176.117 0.197 0.000 1.327 3 I CA -0.498 60.884 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 1.785 122.106 120.300 0.036 0.000 2.436 4 Y HA 0.551 5.105 4.550 0.007 0.000 0.327 4 Y C -1.862 174.053 175.900 0.025 0.000 1.138 4 Y CA -1.039 57.077 58.100 0.027 0.000 1.042 4 Y CB 1.316 39.792 38.460 0.027 0.000 1.302 4 Y HN 0.125 nan 8.280 nan 0.000 0.439 5 N N 5.556 124.008 118.700 -0.413 0.000 2.616 5 N HA 0.346 5.080 4.740 -0.011 0.000 0.281 5 N C -2.239 173.044 175.510 -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 2.905 123.121 120.400 -0.308 0.000 2.663 6 K HA 0.188 4.501 4.320 -0.011 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 0.500 32.746 32.500 -0.423 0.000 1.372 6 K HN 0.332 nan 8.250 nan 0.000 0.411 7 D N 2.966 123.354 120.400 -0.019 0.000 2.800 7 D HA -0.173 4.460 4.640 -0.011 0.000 0.232 7 D C 0.686 177.014 176.300 0.046 0.000 1.137 7 D CA 2.243 56.257 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 3.631 3.960 -0.011 0.000 0.254 8 G HA3 -0.322 3.631 3.960 -0.011 0.000 0.254 8 G C 0.131 175.075 174.900 0.073 0.000 0.982 8 G CA 0.338 45.467 45.100 0.049 0.000 0.632 8 G HN 0.538 nan 8.290 nan 0.000 0.529 9 N N 0.527 119.293 118.700 0.110 0.000 2.314 9 N HA 0.577 5.310 4.740 -0.011 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 1.462 40.064 38.487 0.192 0.000 1.280 9 N HN 0.630 nan 8.380 nan 0.000 0.489 10 K N 2.297 122.807 120.400 0.184 0.000 2.502 10 K HA 0.545 4.858 4.320 -0.011 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 1.871 34.435 32.500 0.106 0.000 1.333 10 K HN 0.306 nan 8.250 nan 0.000 0.434 11 L N 1.194 122.543 121.223 0.209 0.000 2.333 11 L HA 0.501 4.834 4.340 -0.011 0.000 0.263 11 L C -1.506 175.452 176.870 0.147 0.000 1.014 11 L CA -0.888 54.044 54.840 0.153 0.000 0.820 11 L CB 2.521 44.657 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 5.067 4.640 -0.011 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 2.278 43.164 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 4.879 4.340 -0.011 0.000 0.283 13 L C -1.530 175.589 176.870 0.415 0.000 1.015 13 L CA -0.426 54.586 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 3.313 123.690 120.300 0.129 0.000 2.665 14 Y HA 1.039 5.580 4.550 -0.015 0.000 0.336 14 Y C 0.074 175.650 175.900 -0.539 0.000 1.085 14 Y CA -0.759 57.237 58.100 -0.173 0.000 1.096 14 Y CB 1.297 39.645 38.460 -0.186 0.000 1.301 14 Y HN 0.792 nan 8.280 nan 0.000 0.493 15 G N 0.536 108.696 108.800 -1.066 0.000 2.352 15 G HA2 0.459 4.412 3.960 -0.011 0.000 0.283 15 G HA3 0.459 4.412 3.960 -0.011 0.000 0.283 15 G C -2.158 172.200 174.900 -0.903 0.000 1.308 15 G CA -0.668 43.879 45.100 -0.922 0.000 0.892 15 G HN 1.149 nan 8.290 nan 0.000 0.504 16 K N -1.480 118.653 120.400 -0.444 0.000 2.575 16 K HA 0.726 5.039 4.320 -0.011 0.000 0.279 16 K C -1.700 174.815 176.600 -0.141 0.000 0.969 16 K CA -1.083 55.051 56.287 -0.254 0.000 0.868 16 K CB 1.902 34.262 32.500 -0.233 0.000 1.457 16 K HN 0.563 nan 8.250 nan 0.000 0.426 17 I N 1.687 122.236 120.570 -0.036 0.000 2.420 17 I HA 0.204 4.368 4.170 -0.011 0.000 0.282 17 I C -1.182 174.883 176.117 -0.086 0.000 1.019 17 I CA -0.647 60.619 61.300 -0.056 0.000 1.130 17 I CB 1.650 39.712 38.000 0.103 0.000 1.262 17 I HN 0.586 nan 8.210 nan 0.000 0.454 18 D N 5.465 125.702 120.400 -0.272 0.000 2.349 18 D HA 0.333 4.966 4.640 -0.011 0.000 0.232 18 D C 0.131 176.399 176.300 -0.054 0.000 1.071 18 D CA -0.193 53.715 54.000 -0.153 0.000 0.832 18 D CB 2.128 42.751 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 4.372 3.960 -0.011 0.000 0.320 19 G HA3 0.419 4.372 3.960 -0.011 0.000 0.320 19 G C -0.240 174.685 174.900 0.042 0.000 0.984 19 G CA -0.380 44.735 45.100 0.025 0.000 1.183 19 G HN 0.440 nan 8.290 nan 0.000 0.443 20 L N 1.955 123.216 121.223 0.063 0.000 2.334 20 L HA 0.620 4.953 4.340 -0.011 0.000 0.273 20 L C -0.836 176.046 176.870 0.021 0.000 1.013 20 L CA -1.050 53.828 54.840 0.063 0.000 0.816 20 L CB 2.410 44.528 42.059 0.098 0.000 1.278 20 L HN 0.636 nan 8.230 nan 0.000 0.431 21 H N 1.890 120.933 119.070 -0.045 0.000 2.856 21 H HA 0.447 4.996 4.556 -0.012 0.000 0.355 21 H C -1.583 173.726 175.328 -0.032 0.000 1.079 21 H CA -0.398 55.562 56.048 -0.146 0.000 1.240 21 H CB 1.488 31.102 29.762 -0.246 0.000 1.701 21 H HN 0.273 nan 8.280 nan 0.000 0.527 22 Y N 3.835 123.865 120.300 -0.450 0.000 2.409 22 Y HA 0.373 4.916 4.550 -0.011 0.000 0.339 22 Y C -0.921 174.790 175.900 -0.315 0.000 1.033 22 Y CA -1.289 56.683 58.100 -0.214 0.000 1.094 22 Y CB 0.919 39.322 38.460 -0.094 0.000 1.210 22 Y HN 0.509 nan 8.280 nan 0.000 0.456 23 F N 1.473 121.595 119.950 0.286 0.000 2.445 23 F HA 0.558 5.078 4.527 -0.012 0.000 0.348 23 F C 0.135 176.005 175.800 0.116 0.000 1.125 23 F CA -0.477 57.639 58.000 0.195 0.000 0.983 23 F CB 1.953 41.044 39.000 0.152 0.000 1.198 23 F HN 0.295 nan 8.300 nan 0.000 0.436 24 S N 1.459 117.307 115.700 0.248 0.000 2.565 24 S HA 0.299 4.762 4.470 -0.011 0.000 0.269 24 S C -0.201 174.462 174.600 0.104 0.000 1.153 24 S CA -0.670 57.613 58.200 0.139 0.000 0.835 24 S CB 1.446 64.691 63.200 0.075 0.000 1.122 24 S HN 0.537 nan 8.310 nan 0.000 0.462 25 D N 1.405 121.846 120.400 0.068 0.000 2.317 25 D HA 0.089 4.722 4.640 -0.011 0.000 0.211 25 D C 0.459 176.779 176.300 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 -0.049 120.354 120.400 0.005 0.000 2.339 33 D HA 0.007 4.640 4.640 -0.011 0.000 0.217 33 D C 1.117 177.423 176.300 0.009 0.000 1.050 33 D CA 0.795 54.794 54.000 -0.002 0.000 0.856 33 D CB 0.595 41.388 40.800 -0.012 0.000 0.922 33 D HN 0.030 nan 8.370 nan 0.000 0.518 34 V N -3.565 116.371 119.914 0.038 0.000 3.497 34 V HA 0.243 4.356 4.120 -0.011 0.000 0.272 34 V C 0.343 176.518 176.094 0.135 0.000 1.474 34 V CA -0.295 62.069 62.300 0.106 0.000 1.025 34 V CB -0.424 31.491 31.823 0.154 0.000 0.820 34 V HN -0.012 nan 8.190 nan 0.000 0.437 35 D N 1.095 121.540 120.400 0.074 0.000 2.414 35 D HA 0.483 5.116 4.640 -0.011 0.000 0.242 35 D C 0.596 176.861 176.300 -0.058 0.000 1.129 35 D CA 2.308 56.340 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 -0.200 0.000 2.409 36 G HA2 -0.077 3.876 3.960 -0.011 0.000 0.421 36 G HA3 -0.077 3.876 3.960 -0.011 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 -0.409 0.000 1.011 36 G HN 0.735 nan 8.290 nan 0.000 0.497 37 D N 0.060 120.136 120.400 -0.540 0.000 2.443 37 D HA 0.447 5.080 4.640 -0.011 0.000 0.239 37 D C 1.097 177.194 176.300 -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 1.532 121.155 119.800 -0.294 0.000 2.073 38 Q HA 0.085 4.418 4.340 -0.011 0.000 0.215 38 Q C -0.296 175.664 176.000 -0.066 0.000 0.776 38 Q CA -0.127 55.505 55.803 -0.284 0.000 1.008 38 Q CB 0.419 28.806 28.738 -0.585 0.000 1.196 38 Q HN 0.463 nan 8.270 nan 0.000 0.458 39 T N 3.005 117.553 114.554 -0.010 0.000 2.891 39 T HA 0.056 4.399 4.350 -0.011 0.000 0.296 39 T C -0.124 174.659 174.700 0.138 0.000 1.025 39 T CA 0.876 63.016 62.100 0.066 0.000 1.149 39 T CB -0.232 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 0.776 121.029 120.300 -0.077 0.000 2.896 40 Y HA 0.844 5.388 4.550 -0.010 0.000 0.317 40 Y C -0.971 174.876 175.900 -0.088 0.000 1.444 40 Y CA -2.117 55.918 58.100 -0.109 0.000 1.084 40 Y CB 1.503 39.879 38.460 -0.139 0.000 1.382 40 Y HN 0.538 nan 8.280 nan 0.000 0.471 41 M N 1.969 121.371 119.600 -0.329 0.000 2.426 41 M HA 0.480 4.953 4.480 -0.011 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 1.005 nan 8.290 nan 0.000 0.494 42 R N 2.731 123.101 120.500 -0.218 0.000 2.711 42 R HA 0.818 5.151 4.340 -0.011 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 2.476 32.669 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 5.105 4.340 -0.011 0.000 0.268 43 L C -0.702 175.809 176.870 -0.599 0.000 0.986 43 L CA -0.105 54.544 54.840 -0.318 0.000 0.820 43 L CB 2.306 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 2.712 111.057 108.800 -0.760 0.000 2.692 44 G HA2 0.676 4.630 3.960 -0.011 0.000 0.291 44 G HA3 0.676 4.630 3.960 -0.011 0.000 0.291 44 G C -2.200 172.485 174.900 -0.358 0.000 1.423 44 G CA -0.559 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 0.232 120.218 119.914 0.119 0.000 2.760 45 V HA 0.649 4.762 4.120 -0.011 0.000 0.309 45 V C -0.699 175.577 176.094 0.303 0.000 1.077 45 V CA -0.844 61.618 62.300 0.270 0.000 0.910 45 V CB 2.241 34.220 31.823 0.261 0.000 1.008 45 V HN 0.753 nan 8.190 nan 0.000 0.424 46 K N 2.348 122.894 120.400 0.243 0.000 2.507 46 K HA 0.739 5.053 4.320 -0.011 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 2.447 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 4.556 3.960 -0.011 0.000 0.308 47 G HA3 0.603 4.556 3.960 -0.011 0.000 0.308 47 G C -1.491 173.470 174.900 0.102 0.000 1.237 47 G CA -0.331 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 -0.604 119.654 120.200 0.097 0.000 2.343 48 E HA 0.461 4.804 4.350 -0.011 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 2.180 31.928 29.700 0.081 0.000 1.275 48 E HN 0.466 nan 8.360 nan 0.000 0.402 49 T N 2.923 117.530 114.554 0.088 0.000 2.824 49 T HA 0.295 4.638 4.350 -0.011 0.000 0.282 49 T C -0.991 173.749 174.700 0.067 0.000 0.993 49 T CA -0.536 61.608 62.100 0.073 0.000 0.967 49 T CB 1.514 70.417 68.868 0.058 0.000 0.960 49 T HN 0.478 nan 8.240 nan 0.000 0.441 50 Q N 4.283 124.119 119.800 0.060 0.000 2.288 50 Q HA 0.466 4.799 4.340 -0.011 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 2.206 122.807 120.570 0.053 0.000 3.136 51 I HA 0.211 4.374 4.170 -0.011 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 0.126 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 0.202 4.936 4.740 -0.011 0.000 0.358 52 N C -0.142 175.401 175.510 0.054 0.000 1.580 52 N CA -0.393 52.690 53.050 0.056 0.000 0.692 52 N CB 0.461 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 0.105 120.537 120.400 0.054 0.000 2.346 53 D HA 0.056 4.689 4.640 -0.011 0.000 0.206 53 D C 0.706 177.044 176.300 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 41.417 40.800 0.046 0.000 0.943 53 D HN 0.366 nan 8.370 nan 0.000 0.518 54 Q N -0.477 119.370 119.800 0.079 0.000 2.477 54 Q HA 0.192 4.525 4.340 -0.011 0.000 0.252 54 Q C 0.121 176.194 176.000 0.122 0.000 0.869 54 Q CA -0.135 55.730 55.803 0.104 0.000 0.969 54 Q CB 0.906 29.716 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 4.899 4.340 -0.011 0.000 0.275 55 L C -0.583 176.330 176.870 0.071 0.000 1.099 55 L CA 0.559 55.465 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 2.851 117.435 114.554 0.051 0.000 3.395 56 T HA 0.630 4.973 4.350 -0.011 0.000 0.330 56 T C -0.400 174.357 174.700 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 4.626 3.960 -0.011 0.000 0.302 57 G HA3 0.673 4.626 3.960 -0.011 0.000 0.302 57 G C -1.113 173.887 174.900 0.166 0.000 1.159 57 G CA -0.664 44.478 45.100 0.070 0.000 0.865 57 G HN 0.969 nan 8.290 nan 0.000 0.515 58 Y N -1.407 118.902 120.300 0.015 0.000 2.655 58 Y HA 0.833 5.375 4.550 -0.013 0.000 0.336 58 Y C -0.035 175.869 175.900 0.006 0.000 1.154 58 Y CA -1.444 56.666 58.100 0.016 0.000 1.055 58 Y CB 1.416 39.893 38.460 0.028 0.000 1.295 58 Y HN 0.946 nan 8.280 nan 0.000 0.465 59 G N 0.639 109.515 108.800 0.126 0.000 2.732 59 G HA2 0.510 4.463 3.960 -0.011 0.000 0.296 59 G HA3 0.510 4.463 3.960 -0.011 0.000 0.296 59 G C -2.548 172.271 174.900 -0.134 0.000 1.448 59 G CA -0.924 44.137 45.100 -0.064 0.000 0.911 59 G HN 0.857 nan 8.290 nan 0.000 0.528 60 Q N 0.042 119.589 119.800 -0.422 0.000 2.340 60 Q HA 0.556 4.889 4.340 -0.011 0.000 0.276 60 Q C -2.222 173.664 176.000 -0.189 0.000 1.048 60 Q CA -0.940 54.670 55.803 -0.321 0.000 0.832 60 Q CB 2.837 31.318 28.738 -0.428 0.000 1.373 60 Q HN 0.655 nan 8.270 nan 0.000 0.409 61 W N 3.056 124.266 121.300 -0.149 0.000 2.915 61 W HA 0.583 5.234 4.660 -0.015 0.000 0.337 61 W C -1.735 174.779 176.519 -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 0.683 nan 8.180 nan 0.000 0.503 62 E N 4.644 124.514 120.200 -0.552 0.000 2.278 62 E HA 0.288 4.631 4.350 -0.011 0.000 0.272 62 E C -2.226 173.921 176.600 -0.755 0.000 0.890 62 E CA -0.742 55.287 56.400 -0.618 0.000 0.770 62 E CB 1.671 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 2.868 122.553 120.300 -1.025 0.000 2.468 63 Y HA 0.478 5.021 4.550 -0.011 0.000 0.342 63 Y C -0.964 174.635 175.900 -0.501 0.000 1.021 63 Y CA -1.193 56.458 58.100 -0.749 0.000 1.079 63 Y CB 1.861 39.792 38.460 -0.881 0.000 1.226 63 Y HN 0.632 nan 8.280 nan 0.000 0.460 64 N N 2.605 120.840 118.700 -0.776 0.000 2.399 64 N HA 0.626 5.359 4.740 -0.011 0.000 0.280 64 N C -2.293 172.608 175.510 -1.015 0.000 1.008 64 N CA -0.413 52.162 53.050 -0.791 0.000 0.894 64 N CB 1.268 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 3.272 122.826 119.914 -0.600 0.000 2.407 65 V HA 0.342 4.455 4.120 -0.011 0.000 0.291 65 V C -0.374 175.540 176.094 -0.300 0.000 1.018 65 V CA -0.889 61.127 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 0.584 4.917 4.340 -0.011 0.000 0.249 66 Q C 0.443 176.399 176.000 -0.073 0.000 0.957 66 Q CA -0.006 55.717 55.803 -0.134 0.000 0.882 66 Q CB 1.936 30.614 28.738 -0.101 0.000 1.235 66 Q HN 0.874 nan 8.270 nan 0.000 0.439 67 A N 2.406 125.208 122.820 -0.029 0.000 2.594 67 A HA 0.092 4.405 4.320 -0.011 0.000 0.292 67 A C 0.358 177.929 177.584 -0.022 0.000 1.026 67 A CA -0.422 51.599 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 -0.593 118.092 118.700 -0.026 0.000 2.203 68 N HA 0.083 4.816 4.740 -0.011 0.000 0.207 68 N C -0.187 175.304 175.510 -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 38.576 38.487 -0.064 0.000 1.005 68 N HN 0.323 nan 8.380 nan 0.000 0.507 69 N N 0.197 118.884 118.700 -0.022 0.000 2.890 69 N HA 0.260 4.994 4.740 -0.011 0.000 0.317 69 N C -0.581 174.922 175.510 -0.011 0.000 1.355 69 N CA -0.112 52.929 53.050 -0.016 0.000 0.803 69 N CB 1.965 40.446 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 0.177 4.520 4.350 -0.011 0.000 0.297 70 T C 0.861 175.559 174.700 -0.003 0.000 1.036 70 T CA -0.103 61.995 62.100 -0.005 0.000 1.044 70 T CB 0.509 69.375 68.868 -0.003 0.000 0.993 70 T HN 0.424 nan 8.240 nan 0.000 0.535 71 E N 0.198 120.396 120.200 -0.002 0.000 2.516 71 E HA -0.007 4.336 4.350 -0.011 0.000 0.199 71 E C 1.394 177.996 176.600 0.003 0.000 1.069 71 E CA 0.491 56.891 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 4.523 4.470 -0.011 0.000 0.232 72 S C 0.877 175.481 174.600 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 2.223 117.926 115.700 0.006 0.000 2.614 73 S HA 0.669 5.132 4.470 -0.011 0.000 0.265 73 S C 0.276 174.885 174.600 0.014 0.000 1.303 73 S CA -0.076 58.129 58.200 0.008 0.000 1.000 73 S CB 0.942 64.146 63.200 0.006 0.000 0.935 73 S HN 0.669 nan 8.310 nan 0.000 0.551 78 Q N -0.347 119.515 119.800 0.104 0.000 2.356 78 Q HA 0.432 4.765 4.340 -0.011 0.000 0.205 78 Q C 0.409 176.347 176.000 -0.103 0.000 0.901 78 Q CA 0.331 56.171 55.803 0.062 0.000 0.938 78 Q CB 1.512 30.249 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 0.704 5.017 4.320 -0.011 0.000 0.301 79 A C -1.666 175.780 177.584 -0.231 0.000 1.059 79 A CA -0.731 51.021 52.037 -0.475 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 5.385 4.660 -0.010 0.000 0.334 80 W C -0.923 175.453 176.519 -0.239 0.000 1.243 80 W CA -0.787 56.411 57.345 -0.246 0.000 1.170 80 W CB 0.706 30.082 29.460 -0.140 0.000 1.452 80 W HN 0.504 nan 8.180 nan 0.000 0.572 81 T N 2.084 116.818 114.554 0.300 0.000 2.767 81 T HA 0.316 4.659 4.350 -0.011 0.000 0.284 81 T C 0.800 175.618 174.700 0.197 0.000 0.973 81 T CA -0.556 61.718 62.100 0.290 0.000 0.996 81 T CB 1.391 70.511 68.868 0.420 0.000 0.927 81 T HN 0.481 nan 8.240 nan 0.000 0.456 82 R N 2.038 122.585 120.500 0.078 0.000 2.090 82 R HA 0.339 4.672 4.340 -0.011 0.000 0.219 82 R C 0.110 176.412 176.300 0.003 0.000 1.100 82 R CA 0.634 56.758 56.100 0.040 0.000 0.991 82 R CB 0.156 30.462 30.300 0.009 0.000 0.893 82 R HN 0.427 nan 8.270 nan 0.000 0.443 83 L N -0.790 120.457 121.223 0.040 0.000 2.393 83 L HA 0.723 5.056 4.340 -0.011 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 2.494 44.695 42.059 0.235 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 5.021 4.320 -0.011 0.000 0.290 84 A C -1.311 176.394 177.584 0.202 0.000 1.047 84 A CA -0.390 51.767 52.037 0.200 0.000 0.935 84 A CB 0.456 19.609 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 5.458 4.527 -0.009 0.000 0.311 85 F C -0.382 175.412 175.800 -0.011 0.000 1.141 85 F CA -0.749 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 0.558 123.468 122.820 0.149 0.000 2.414 86 A HA 0.989 5.303 4.320 -0.011 0.000 0.306 86 A C -0.606 176.867 177.584 -0.184 0.000 1.054 86 A CA -0.293 51.710 52.037 -0.057 0.000 0.724 86 A CB 1.374 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 -0.265 108.126 108.800 -0.681 0.000 2.687 87 G HA2 0.613 4.566 3.960 -0.011 0.000 0.291 87 G HA3 0.613 4.566 3.960 -0.011 0.000 0.291 87 G C -1.768 172.673 174.900 -0.765 0.000 1.420 87 G CA -0.612 44.015 45.100 -0.789 0.000 0.796 87 G HN 0.747 nan 8.290 nan 0.000 0.485 88 L N 0.068 121.114 121.223 -0.296 0.000 2.370 88 L HA 0.632 4.965 4.340 -0.011 0.000 0.266 88 L C -0.315 176.411 176.870 -0.240 0.000 1.002 88 L CA -0.895 53.821 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 1.828 122.108 120.400 -0.200 0.000 2.323 89 K HA 0.420 4.734 4.320 -0.011 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 -0.230 0.000 0.819 89 K CB 1.071 33.559 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 4.747 4.527 -0.010 0.000 0.294 90 F C 1.457 177.313 175.800 0.094 0.000 1.166 90 F CA 0.040 58.112 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 3.490 3.960 -0.011 0.000 0.336 91 G HA3 -0.463 3.490 3.960 -0.011 0.000 0.336 91 G C 1.089 176.068 174.900 0.131 0.000 1.364 91 G CA 1.211 46.389 45.100 0.130 0.000 1.020 91 G HN 0.338 nan 8.290 nan 0.000 0.807 92 D N 0.724 121.225 120.400 0.167 0.000 2.320 92 D HA 0.439 5.072 4.640 -0.011 0.000 0.228 92 D C 2.743 179.163 176.300 0.199 0.000 0.978 92 D CA 1.858 55.956 54.000 0.164 0.000 0.905 92 D CB -0.776 40.126 40.800 0.170 0.000 1.051 92 D HN 0.784 nan 8.370 nan 0.000 0.471 93 A N -0.013 122.971 122.820 0.274 0.000 2.255 93 A HA 0.268 4.581 4.320 -0.011 0.000 0.218 93 A C 1.356 179.124 177.584 0.307 0.000 1.175 93 A CA 1.995 54.233 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 -2.095 106.849 108.800 0.239 0.000 2.358 94 G HA2 0.347 4.300 3.960 -0.011 0.000 0.198 94 G HA3 0.347 4.300 3.960 -0.011 0.000 0.198 94 G C -0.130 174.881 174.900 0.185 0.000 1.220 94 G CA 0.074 45.212 45.100 0.062 0.000 1.187 94 G HN 2.017 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 5.251 4.470 -0.011 0.000 0.270 95 S C -1.512 173.248 174.600 0.268 0.000 1.149 95 S CA -0.017 58.230 58.200 0.079 0.000 0.837 95 S CB 2.306 65.497 63.200 -0.015 0.000 1.124 95 S HN 2.111 nan 8.310 nan 0.000 0.465 96 F N 1.922 121.963 119.950 0.152 0.000 2.561 96 F HA 0.694 5.215 4.527 -0.012 0.000 0.313 96 F C -1.652 174.238 175.800 0.151 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 3.395 123.305 120.400 -0.818 0.000 2.583 97 D HA 0.466 5.099 4.640 -0.011 0.000 0.248 97 D C -2.049 173.917 176.300 -0.555 0.000 1.209 97 D CA -0.580 53.106 54.000 -0.523 0.000 0.848 97 D CB 2.123 42.850 40.800 -0.121 0.000 1.431 97 D HN 0.460 nan 8.370 nan 0.000 0.436 98 Y N 0.047 120.176 120.300 -0.286 0.000 2.544 98 Y HA 0.662 5.205 4.550 -0.012 0.000 0.342 98 Y C 0.056 175.984 175.900 0.046 0.000 1.062 98 Y CA 0.496 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 3.678 111.863 108.800 -1.025 0.000 2.247 99 G HA2 0.020 3.974 3.960 -0.011 0.000 0.229 99 G HA3 0.020 3.974 3.960 -0.011 0.000 0.229 99 G C -1.666 173.019 174.900 -0.358 0.000 1.345 99 G CA -0.947 43.789 45.100 -0.605 0.000 1.100 99 G HN 0.739 nan 8.290 nan 0.000 0.473 100 R N 1.169 121.611 120.500 -0.096 0.000 2.196 100 R HA 0.562 4.895 4.340 -0.011 0.000 0.340 100 R C -0.527 175.769 176.300 -0.006 0.000 1.043 100 R CA -0.356 55.709 56.100 -0.059 0.000 0.883 100 R CB 0.153 30.454 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 4.955 4.740 -0.011 0.000 0.285 101 N C -1.636 173.752 175.510 -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 -0.348 0.000 1.645 101 N HN 0.276 nan 8.380 nan 0.000 0.586 102 Y N 0.198 120.413 120.300 -0.143 0.000 2.346 102 Y HA 0.400 4.943 4.550 -0.012 0.000 0.330 102 Y C 1.479 177.312 175.900 -0.111 0.000 1.178 102 Y CA 0.196 58.222 58.100 -0.124 0.000 1.331 102 Y CB 0.658 39.072 38.460 -0.077 0.000 1.253 102 Y HN 0.456 nan 8.280 nan 0.000 0.529 103 G N 0.840 109.681 108.800 0.068 0.000 2.467 103 G HA2 0.302 4.255 3.960 -0.011 0.000 0.257 103 G HA3 0.302 4.255 3.960 -0.011 0.000 0.257 103 G C 0.904 175.810 174.900 0.010 0.000 1.227 103 G CA -0.244 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 1.059 120.951 119.914 -0.038 0.000 2.828 104 V HA -0.151 3.962 4.120 -0.011 0.000 0.260 104 V C 2.442 178.462 176.094 -0.123 0.000 1.101 104 V CA 1.576 63.839 62.300 -0.061 0.000 1.123 104 V CB -0.856 30.941 31.823 -0.043 0.000 0.704 104 V HN 0.393 nan 8.190 nan 0.000 0.493 105 V N -0.359 119.467 119.914 -0.147 0.000 2.490 105 V HA -0.227 3.886 4.120 -0.011 0.000 0.250 105 V C 2.368 178.326 176.094 -0.226 0.000 1.061 105 V CA 2.429 64.596 62.300 -0.221 0.000 1.064 105 V CB -0.953 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 1.348 121.476 120.300 -0.286 0.000 2.403 106 Y HA -0.188 4.354 4.550 -0.012 0.000 0.291 106 Y C 2.118 177.797 175.900 -0.368 0.000 1.143 106 Y CA 1.196 59.111 58.100 -0.309 0.000 1.257 106 Y CB -0.346 38.005 38.460 -0.181 0.000 0.984 106 Y HN 0.374 nan 8.280 nan 0.000 0.550 107 D N -0.937 119.260 120.400 -0.339 0.000 2.190 107 D HA -0.176 4.457 4.640 -0.011 0.000 0.200 107 D C 2.144 177.909 176.300 -0.892 0.000 0.992 107 D CA 1.588 55.304 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 4.032 4.120 -0.011 0.000 0.240 108 V C 2.442 178.029 176.094 -0.845 0.000 1.078 108 V CA 1.526 63.197 62.300 -1.048 0.000 1.102 108 V CB -0.273 31.206 31.823 -0.573 0.000 0.800 108 V HN 0.274 nan 8.190 nan 0.000 0.479 109 T N -0.638 113.583 114.554 -0.556 0.000 3.051 109 T HA -0.130 4.213 4.350 -0.011 0.000 0.269 109 T C 1.843 176.343 174.700 -0.333 0.000 1.127 109 T CA 1.397 63.286 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 -0.166 115.109 115.700 -0.709 0.000 2.453 110 S HA -0.039 4.424 4.470 -0.011 0.000 0.231 110 S C 1.758 176.330 174.600 -0.045 0.000 1.005 110 S CA -0.008 57.778 58.200 -0.691 0.000 0.949 110 S CB -1.226 61.251 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 -0.174 0.000 2.331 111 W HA -0.179 4.474 4.660 -0.012 0.000 0.291 111 W C 2.598 179.162 176.519 0.075 0.000 1.214 111 W CA 0.985 58.321 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 -4.021 110.680 114.554 0.245 0.000 3.040 112 T HA -0.026 4.317 4.350 -0.011 0.000 0.250 112 T C 0.442 175.230 174.700 0.146 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 0.092 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 0.141 0.000 2.608 113 D HA 0.187 4.820 4.640 -0.011 0.000 0.224 113 D C 0.748 177.107 176.300 0.098 0.000 1.123 113 D CA -0.269 53.820 54.000 0.149 0.000 1.030 113 D CB 0.068 41.014 40.800 0.244 0.000 1.093 113 D HN 0.380 nan 8.370 nan 0.000 0.497 114 V N 0.551 120.508 119.914 0.073 0.000 3.070 114 V HA 0.329 4.442 4.120 -0.011 0.000 0.355 114 V C 0.242 176.337 176.094 0.002 0.000 1.400 114 V CA -0.624 61.678 62.300 0.005 0.000 1.170 114 V CB -0.661 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 0.444 121.685 121.223 0.031 0.000 2.456 115 L HA 0.446 4.779 4.340 -0.011 0.000 0.257 115 L C -0.915 175.928 176.870 -0.045 0.000 1.162 115 L CA -1.375 53.483 54.840 0.031 0.000 0.808 115 L CB 0.631 42.746 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 0.741 177.837 177.300 -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 32.086 31.700 -0.064 0.000 0.787 117 E N -3.236 116.792 120.200 -0.287 0.000 3.293 117 E HA 0.161 4.504 4.350 -0.011 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 -0.669 0.000 1.630 117 E HN 0.017 nan 8.360 nan 0.000 0.820 118 F N 0.930 120.914 119.950 0.056 0.000 2.190 118 F HA 0.550 5.071 4.527 -0.010 0.000 0.286 118 F C 1.583 177.438 175.800 0.091 0.000 1.025 118 F CA 0.494 58.526 58.000 0.053 0.000 1.135 118 F CB -0.586 38.425 39.000 0.019 0.000 1.748 118 F HN 0.212 nan 8.300 nan 0.000 0.542 119 G N -1.079 107.961 108.800 0.400 0.000 2.796 119 G HA2 0.364 4.317 3.960 -0.011 0.000 0.571 119 G HA3 0.364 4.317 3.960 -0.011 0.000 0.571 119 G C 0.507 175.469 174.900 0.104 0.000 1.370 119 G CA -0.211 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 -0.915 107.906 108.800 0.035 0.000 2.258 120 G HA2 0.022 3.975 3.960 -0.011 0.000 0.274 120 G HA3 0.022 3.975 3.960 -0.011 0.000 0.274 120 G C 0.487 175.132 174.900 -0.424 0.000 1.021 120 G CA 1.391 46.454 45.100 -0.062 0.000 0.798 120 G HN 2.299 nan 8.290 nan 0.000 0.507 121 D N -0.895 119.325 120.400 -0.300 0.000 2.670 121 D HA 0.170 4.803 4.640 -0.011 0.000 0.255 121 D C 1.552 177.691 176.300 -0.269 0.000 1.286 121 D CA 0.503 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 -2.818 111.571 114.554 -0.274 0.000 3.129 122 T HA 0.155 4.498 4.350 -0.011 0.000 0.251 122 T C 0.321 175.067 174.700 0.076 0.000 1.117 122 T CA 0.043 62.119 62.100 -0.040 0.000 1.034 122 T CB -0.695 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 -1.432 118.872 120.300 0.007 0.000 2.715 123 Y HA 0.876 5.419 4.550 -0.012 0.000 0.331 123 Y C 0.145 176.044 175.900 -0.002 0.000 1.197 123 Y CA -1.945 56.160 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 -0.208 108.669 108.800 0.128 0.000 2.866 124 G HA2 0.543 4.496 3.960 -0.011 0.000 0.289 124 G HA3 0.543 4.496 3.960 -0.011 0.000 0.289 124 G C -1.466 173.462 174.900 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 -0.855 114.819 115.700 -0.042 0.000 2.646 125 S HA 0.457 4.920 4.470 -0.011 0.000 0.276 125 S C -0.042 174.496 174.600 -0.103 0.000 1.222 125 S CA 0.237 58.390 58.200 -0.079 0.000 1.014 125 S CB 1.454 64.576 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 4.477 4.640 -0.011 0.000 0.230 126 D C -0.634 175.573 176.300 -0.155 0.000 1.152 126 D CA 0.769 54.682 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 0.076 118.721 118.700 -0.091 0.000 3.044 127 N HA 0.261 4.994 4.740 -0.011 0.000 0.254 127 N C 0.464 176.001 175.510 0.044 0.000 1.253 127 N CA -0.265 52.770 53.050 -0.024 0.000 0.944 127 N CB -0.147 38.396 38.487 0.093 0.000 1.217 127 N HN 0.023 nan 8.380 nan 0.000 0.498 128 F N -0.228 119.698 119.950 -0.040 0.000 2.512 128 F HA -0.397 4.123 4.527 -0.012 0.000 0.290 128 F C 1.102 176.834 175.800 -0.114 0.000 1.459 128 F CA 0.989 58.933 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 0.354 121.632 121.223 0.092 0.000 2.928 129 L HA 0.204 4.537 4.340 -0.011 0.000 0.246 129 L C 1.201 178.031 176.870 -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 41.899 42.059 -0.101 0.000 1.360 129 L HN 0.484 nan 8.230 nan 0.000 0.529 130 Q N -1.031 118.746 119.800 -0.038 0.000 2.354 130 Q HA 0.069 4.402 4.340 -0.011 0.000 0.203 130 Q C 1.029 176.967 176.000 -0.103 0.000 0.933 130 Q CA 0.412 56.151 55.803 -0.107 0.000 0.901 130 Q CB 0.707 29.404 28.738 -0.067 0.000 1.007 130 Q HN 0.382 nan 8.270 nan 0.000 0.495 131 S N -1.180 114.502 115.700 -0.029 0.000 3.287 131 S HA 0.363 4.826 4.470 -0.011 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 0.611 63.837 63.200 0.043 0.000 1.398 131 S HN 0.016 nan 8.310 nan 0.000 0.679 132 R N 0.664 120.945 120.500 -0.364 0.000 2.623 132 R HA 0.529 4.862 4.340 -0.011 0.000 0.271 132 R C -0.270 175.885 176.300 -0.243 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 2.826 125.523 122.820 -0.204 0.000 2.606 133 A HA 0.372 4.685 4.320 -0.011 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 0.272 118.911 118.700 -0.102 0.000 2.513 134 N HA 0.414 5.147 4.740 -0.011 0.000 0.274 134 N C 0.780 176.243 175.510 -0.078 0.000 1.189 134 N CA 0.949 53.949 53.050 -0.083 0.000 0.975 134 N CB 1.093 39.549 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 -0.117 0.000 2.386 135 G HA2 -0.220 3.734 3.960 -0.011 0.000 0.295 135 G HA3 -0.220 3.734 3.960 -0.011 0.000 0.295 135 G C -0.306 174.601 174.900 0.011 0.000 0.979 135 G CA 0.190 45.241 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 4.902 4.120 -0.011 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 1.302 33.080 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 0.784 5.097 4.320 -0.011 0.000 0.298 137 A C 0.187 177.890 177.584 0.199 0.000 1.208 137 A CA -0.235 52.015 52.037 0.356 0.000 0.845 137 A CB 0.409 19.748 19.000 0.566 0.000 1.125 137 A HN 0.878 nan 8.150 nan 0.000 0.517 138 T N 1.854 116.383 114.554 -0.043 0.000 2.848 138 T HA 0.489 4.832 4.350 -0.011 0.000 0.285 138 T C -1.166 173.601 174.700 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 69.799 68.868 -0.089 0.000 0.976 138 T HN 0.536 nan 8.240 nan 0.000 0.441 139 Y N 3.188 123.599 120.300 0.185 0.000 2.341 139 Y HA 0.650 5.194 4.550 -0.011 0.000 0.338 139 Y C -0.449 175.486 175.900 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 4.131 124.112 120.500 -0.865 0.000 2.750 140 R HA 0.455 4.788 4.340 -0.011 0.000 0.281 140 R C -1.628 174.051 176.300 -1.036 0.000 0.972 140 R CA -1.286 54.347 56.100 -0.777 0.000 0.912 140 R CB 1.759 31.826 30.300 -0.389 0.000 1.187 140 R HN 0.604 nan 8.270 nan 0.000 0.464 141 N N 0.060 118.196 118.700 -0.941 0.000 2.352 141 N HA 0.228 4.962 4.740 -0.011 0.000 0.291 141 N C -0.543 174.690 175.510 -0.462 0.000 1.040 141 N CA -0.323 52.266 53.050 -0.769 0.000 0.864 141 N CB 2.312 40.181 38.487 -1.030 0.000 1.440 141 N HN 0.466 nan 8.380 nan 0.000 0.483 142 S N 1.237 116.777 115.700 -0.266 0.000 2.310 142 S HA 0.060 4.523 4.470 -0.011 0.000 0.201 142 S C -0.129 174.481 174.600 0.017 0.000 1.032 142 S CA 0.740 58.878 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 0.633 121.067 120.400 0.057 0.000 3.179 143 D HA 0.271 4.904 4.640 -0.011 0.000 0.267 143 D C -0.505 175.964 176.300 0.282 0.000 1.348 143 D CA -0.224 53.874 54.000 0.165 0.000 0.897 143 D CB -0.313 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 0.711 120.691 119.950 0.052 0.000 3.067 144 F HA -0.387 4.133 4.527 -0.012 0.000 0.279 144 F C -0.154 175.778 175.800 0.219 0.000 0.945 144 F CA 0.324 58.380 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 0.189 nan 8.300 nan 0.000 0.746 145 F N -2.678 117.306 119.950 0.057 0.000 2.308 145 F HA -0.154 4.366 4.527 -0.011 0.000 0.527 145 F C 1.713 177.558 175.800 0.075 0.000 0.519 145 F CA 0.999 59.014 58.000 0.025 0.000 1.556 145 F CB -1.695 37.269 39.000 -0.059 0.000 2.280 145 F HN 0.725 nan 8.300 nan 0.000 0.256 146 G N -1.399 107.559 108.800 0.263 0.000 2.551 146 G HA2 -0.087 3.866 3.960 -0.011 0.000 0.186 146 G HA3 -0.087 3.866 3.960 -0.011 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 1.461 122.853 121.223 0.281 0.000 1.909 147 L HA 0.299 4.632 4.340 -0.011 0.000 0.216 147 L C 1.812 178.832 176.870 0.250 0.000 1.097 147 L CA 1.324 56.330 54.840 0.278 0.000 0.777 147 L CB -1.171 41.123 42.059 0.391 0.000 0.887 147 L HN 0.076 nan 8.230 nan 0.000 0.432 148 V N 1.104 121.204 119.914 0.309 0.000 2.521 148 V HA 0.028 4.141 4.120 -0.011 0.000 0.286 148 V C -0.005 176.227 176.094 0.230 0.000 1.034 148 V CA -0.469 61.958 62.300 0.212 0.000 1.045 148 V CB 0.414 32.303 31.823 0.110 0.000 0.974 148 V HN 0.270 nan 8.190 nan 0.000 0.480 149 D N 3.776 124.292 120.400 0.192 0.000 2.317 149 D HA 0.394 5.027 4.640 -0.011 0.000 0.252 149 D C 1.035 177.441 176.300 0.176 0.000 1.174 149 D CA 1.155 55.252 54.000 0.162 0.000 0.866 149 D CB 1.459 42.325 40.800 0.110 0.000 1.127 149 D HN 0.945 nan 8.370 nan 0.000 0.467 150 G N 3.131 112.023 108.800 0.152 0.000 2.157 150 G HA2 -0.258 3.695 3.960 -0.011 0.000 0.248 150 G HA3 -0.258 3.695 3.960 -0.011 0.000 0.248 150 G C 0.114 175.166 174.900 0.253 0.000 0.979 150 G CA 0.141 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 2.012 123.446 121.223 0.352 0.000 2.277 151 L HA 0.640 4.973 4.340 -0.011 0.000 0.284 151 L C -0.244 176.828 176.870 0.337 0.000 1.028 151 L CA -0.907 54.175 54.840 0.404 0.000 0.835 151 L CB 0.474 42.701 42.059 0.280 0.000 1.215 151 L HN 0.262 nan 8.230 nan 0.000 0.425 152 N N 5.080 123.963 118.700 0.304 0.000 2.292 152 N HA 0.666 5.399 4.740 -0.011 0.000 0.303 152 N C -1.252 174.460 175.510 0.337 0.000 1.140 152 N CA -0.470 52.724 53.050 0.239 0.000 0.788 152 N CB 2.399 40.947 38.487 0.101 0.000 1.361 152 N HN 0.471 nan 8.380 nan 0.000 0.489 153 F N -1.640 118.373 119.950 0.105 0.000 2.685 153 F HA 0.896 5.417 4.527 -0.010 0.000 0.315 153 F C -1.753 174.097 175.800 0.083 0.000 1.126 153 F CA -1.063 57.010 58.000 0.121 0.000 0.950 153 F CB 1.266 40.378 39.000 0.187 0.000 1.360 153 F HN 0.609 nan 8.300 nan 0.000 0.469 154 A N 1.649 124.609 122.820 0.234 0.000 2.587 154 A HA 0.869 5.182 4.320 -0.011 0.000 0.293 154 A C -2.131 175.663 177.584 0.350 0.000 1.087 154 A CA -0.943 51.162 52.037 0.114 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 1.510 122.957 121.223 0.373 0.000 2.439 155 L HA 0.633 4.966 4.340 -0.011 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 0.482 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 4.898 4.340 -0.011 0.000 0.278 156 Q C -2.049 174.152 176.000 0.336 0.000 1.097 156 Q CA -0.862 55.114 55.803 0.287 0.000 0.809 156 Q CB 3.155 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 0.824 121.263 120.300 0.231 0.000 2.462 157 Y HA 0.380 4.923 4.550 -0.012 0.000 0.346 157 Y C -1.483 174.528 175.900 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 4.189 123.642 119.800 -0.579 0.000 2.321 158 Q HA 0.532 4.866 4.340 -0.011 0.000 0.270 158 Q C -0.622 175.141 176.000 -0.396 0.000 1.032 158 Q CA -0.847 54.800 55.803 -0.261 0.000 0.784 158 Q CB 1.752 30.392 28.738 -0.163 0.000 1.264 158 Q HN 1.042 nan 8.270 nan 0.000 0.448 159 G N 2.537 111.379 108.800 0.069 0.000 2.599 159 G HA2 0.081 4.034 3.960 -0.011 0.000 0.264 159 G HA3 0.081 4.034 3.960 -0.011 0.000 0.264 159 G C -0.616 174.326 174.900 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 0.542 120.995 120.400 0.088 0.000 2.350 160 K HA 0.041 4.354 4.320 -0.011 0.000 0.279 160 K C -0.732 175.885 176.600 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 32.720 32.500 0.052 0.000 0.954 160 K HN 0.420 nan 8.250 nan 0.000 0.474 161 N N 3.645 122.340 118.700 -0.007 0.000 2.706 161 N HA 0.119 4.852 4.740 -0.011 0.000 0.240 161 N C 0.397 175.891 175.510 -0.026 0.000 1.039 161 N CA -0.222 52.817 53.050 -0.018 0.000 0.888 161 N CB 1.767 40.227 38.487 -0.046 0.000 1.128 161 N HN 0.885 nan 8.380 nan 0.000 0.512 162 G N 0.494 109.290 108.800 -0.006 0.000 2.408 162 G HA2 0.041 3.994 3.960 -0.011 0.000 0.215 162 G HA3 0.041 3.994 3.960 -0.011 0.000 0.215 162 G C 0.606 175.500 174.900 -0.010 0.000 1.156 162 G CA 0.194 45.291 45.100 -0.005 0.000 0.793 162 G HN 0.480 nan 8.290 nan 0.000 0.535 163 G N 0.005 108.805 108.800 0.001 0.000 2.666 163 G HA2 0.582 4.535 3.960 -0.011 0.000 0.303 163 G HA3 0.582 4.535 3.960 -0.011 0.000 0.303 163 G C -0.579 174.310 174.900 -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 1.055 121.538 120.500 -0.027 0.000 2.922 164 R HA 0.791 5.124 4.340 -0.011 0.000 0.256 164 R C 0.164 176.442 176.300 -0.037 0.000 1.138 164 R CA -0.550 55.526 56.100 -0.039 0.000 0.995 164 R CB 0.636 30.902 30.300 -0.057 0.000 1.226 164 R HN 0.665 nan 8.270 nan 0.000 0.481 165 G N -0.762 108.012 108.800 -0.044 0.000 2.572 165 G HA2 0.368 4.321 3.960 -0.011 0.000 0.261 165 G HA3 0.368 4.321 3.960 -0.011 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 0.827 123.644 122.820 -0.005 0.000 1.896 166 A HA -0.163 4.150 4.320 -0.011 0.000 0.220 166 A C 2.369 179.991 177.584 0.063 0.000 1.206 166 A CA 1.779 53.835 52.037 0.033 0.000 0.647 166 A CB -0.634 18.400 19.000 0.058 0.000 0.828 166 A HN 0.599 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 4.215 4.340 -0.011 0.000 0.224 167 L C 1.541 178.397 176.870 -0.023 0.000 1.149 167 L CA 1.398 56.230 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 -1.349 119.009 120.400 -0.070 0.000 2.506 168 K HA 0.201 4.514 4.320 -0.011 0.000 0.204 168 K C 0.112 176.608 176.600 -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 0.219 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 4.671 4.340 -0.011 0.000 0.197 169 Q C -0.255 175.573 176.000 -0.288 0.000 1.013 169 Q CA -0.736 54.974 55.803 -0.154 0.000 1.040 169 Q CB 0.951 29.647 28.738 -0.070 0.000 1.114 169 Q HN 0.224 nan 8.270 nan 0.000 0.547 170 N N -2.011 116.582 118.700 -0.178 0.000 4.104 170 N HA 0.184 4.917 4.740 -0.011 0.000 0.214 170 N C -1.367 174.135 175.510 -0.013 0.000 1.270 170 N CA -0.382 52.590 53.050 -0.130 0.000 0.894 170 N CB 0.605 38.935 38.487 -0.262 0.000 1.495 170 N HN 0.642 nan 8.380 nan 0.000 0.506 171 G N -0.209 108.622 108.800 0.052 0.000 2.705 171 G HA2 0.405 4.358 3.960 -0.011 0.000 0.299 171 G HA3 0.405 4.358 3.960 -0.011 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 -0.369 120.037 120.400 0.009 0.000 2.472 172 D HA 0.452 5.085 4.640 -0.011 0.000 0.237 172 D C 0.654 176.889 176.300 -0.108 0.000 1.141 172 D CA 1.115 55.100 54.000 -0.026 0.000 0.875 172 D CB 1.307 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 -0.149 108.451 108.800 -0.334 0.000 2.663 173 G HA2 0.631 4.585 3.960 -0.011 0.000 0.299 173 G HA3 0.631 4.585 3.960 -0.011 0.000 0.299 173 G C -1.704 173.112 174.900 -0.140 0.000 1.372 173 G CA -0.904 44.101 45.100 -0.160 0.000 0.781 173 G HN 0.387 nan 8.290 nan 0.000 0.491 174 F N -1.730 118.126 119.950 -0.157 0.000 2.741 174 F HA 0.907 5.427 4.527 -0.012 0.000 0.313 174 F C -0.246 175.520 175.800 -0.057 0.000 1.153 174 F CA -0.634 57.337 58.000 -0.047 0.000 0.931 174 F CB 1.579 40.655 39.000 0.127 0.000 1.335 174 F HN 1.295 nan 8.300 nan 0.000 0.460 175 G N -0.027 108.655 108.800 -0.198 0.000 2.632 175 G HA2 0.644 4.597 3.960 -0.011 0.000 0.292 175 G HA3 0.644 4.597 3.960 -0.011 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 -0.342 0.000 0.824 175 G HN 1.405 nan 8.290 nan 0.000 0.509 176 T N -2.143 112.444 114.554 0.056 0.000 2.883 176 T HA 0.856 5.199 4.350 -0.011 0.000 0.301 176 T C -0.205 174.560 174.700 0.108 0.000 1.158 176 T CA -0.065 62.149 62.100 0.190 0.000 1.007 176 T CB 1.672 70.746 68.868 0.343 0.000 1.186 176 T HN 1.858 nan 8.240 nan 0.000 0.499 177 S N 0.084 115.876 115.700 0.153 0.000 2.595 177 S HA 0.870 5.333 4.470 -0.011 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 1.757 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 1.570 121.618 119.914 0.224 0.000 2.777 178 V HA 0.750 4.863 4.120 -0.011 0.000 0.306 178 V C -0.515 175.728 176.094 0.247 0.000 1.112 178 V CA -0.305 62.163 62.300 0.280 0.000 0.917 178 V CB 1.822 33.820 31.823 0.292 0.000 1.018 178 V HN 1.279 nan 8.190 nan 0.000 0.426 179 T N 1.297 116.010 114.554 0.266 0.000 2.900 179 T HA 0.859 5.202 4.350 -0.011 0.000 0.295 179 T C -0.943 173.978 174.700 0.367 0.000 1.044 179 T CA -0.529 61.752 62.100 0.303 0.000 0.995 179 T CB 2.746 71.800 68.868 0.309 0.000 1.072 179 T HN 0.658 nan 8.240 nan 0.000 0.473 180 Y N 0.841 121.252 120.300 0.185 0.000 3.276 180 Y HA 0.732 5.275 4.550 -0.011 0.000 0.261 180 Y C -0.536 175.436 175.900 0.121 0.000 2.199 180 Y CA -1.168 57.013 58.100 0.135 0.000 0.968 180 Y CB 0.496 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 -1.732 118.586 120.570 -0.420 0.000 3.639 181 I HA 0.114 4.277 4.170 -0.011 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 39.063 38.000 0.074 0.000 1.824 181 I HN 0.401 nan 8.210 nan 0.000 0.391 182 F N 1.014 120.900 119.950 -0.107 0.000 2.635 182 F HA 0.364 4.884 4.527 -0.012 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 1.555 121.790 120.400 -0.275 0.000 2.342 183 D HA 0.356 4.989 4.640 -0.011 0.000 0.260 183 D C 0.946 177.146 176.300 -0.166 0.000 1.278 183 D CA 1.093 54.893 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 2.959 111.627 108.800 -0.221 0.000 2.269 184 G HA2 -0.296 3.657 3.960 -0.011 0.000 0.277 184 G HA3 -0.296 3.657 3.960 -0.011 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 0.788 121.302 120.570 -0.094 0.000 2.418 185 I HA 0.473 4.636 4.170 -0.011 0.000 0.287 185 I C -0.038 176.052 176.117 -0.045 0.000 1.008 185 I CA -0.507 60.792 61.300 -0.002 0.000 1.104 185 I CB 2.022 40.085 38.000 0.105 0.000 1.264 185 I HN 0.074 nan 8.210 nan 0.000 0.438 186 S N 4.097 119.762 115.700 -0.060 0.000 2.599 186 S HA 0.916 5.380 4.470 -0.011 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 0.573 123.531 122.820 0.229 0.000 2.539 187 A HA 0.980 5.293 4.320 -0.011 0.000 0.296 187 A C -0.360 177.430 177.584 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 -0.587 108.403 108.800 0.318 0.000 2.720 188 G HA2 0.672 4.625 3.960 -0.011 0.000 0.295 188 G HA3 0.672 4.625 3.960 -0.011 0.000 0.295 188 G C -1.740 173.309 174.900 0.248 0.000 1.437 188 G CA -0.417 44.839 45.100 0.260 0.000 0.886 188 G HN 1.578 nan 8.290 nan 0.000 0.509 189 F N 1.011 121.009 119.950 0.080 0.000 2.578 189 F HA 0.850 5.370 4.527 -0.011 0.000 0.311 189 F C -0.567 175.270 175.800 0.062 0.000 1.094 189 F CA -0.692 57.356 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 0.950 nan 8.300 nan 0.000 0.450 190 A N 4.554 126.791 122.820 -0.971 0.000 2.488 190 A HA 0.669 4.982 4.320 -0.011 0.000 0.298 190 A C -2.571 174.471 177.584 -0.903 0.000 1.044 190 A CA -0.545 51.045 52.037 -0.744 0.000 0.693 190 A CB 1.048 19.814 19.000 -0.391 0.000 1.272 190 A HN 1.026 nan 8.150 nan 0.000 0.402 191 Y N 1.346 121.225 120.300 -0.702 0.000 2.477 191 Y HA 0.744 5.287 4.550 -0.012 0.000 0.347 191 Y C -0.382 175.247 175.900 -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 40.146 38.460 -0.291 0.000 1.245 191 Y HN 1.275 nan 8.280 nan 0.000 0.455 192 A N 4.826 126.840 122.820 -1.343 0.000 2.539 192 A HA 0.685 4.998 4.320 -0.011 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 -1.181 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 -1.000 0.000 2.493 193 N HA 0.538 5.271 4.740 -0.011 0.000 0.279 193 N C -1.496 173.808 175.510 -0.343 0.000 1.082 193 N CA 0.315 53.003 53.050 -0.602 0.000 0.963 193 N CB 2.106 40.358 38.487 -0.391 0.000 1.627 193 N HN 1.014 nan 8.380 nan 0.000 0.499 194 S N 1.639 117.157 115.700 -0.303 0.000 2.556 194 S HA 0.505 4.968 4.470 -0.011 0.000 0.271 194 S C -0.807 173.615 174.600 -0.298 0.000 1.135 194 S CA -0.981 57.087 58.200 -0.220 0.000 0.858 194 S CB 1.961 65.086 63.200 -0.125 0.000 1.114 194 S HN 0.470 nan 8.310 nan 0.000 0.468 195 K N 0.944 121.188 120.400 -0.260 0.000 2.326 195 K HA 0.309 4.622 4.320 -0.011 0.000 0.275 195 K C 0.201 176.732 176.600 -0.116 0.000 1.018 195 K CA -0.186 55.913 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 0.356 120.787 120.500 -0.115 0.000 2.553 196 R HA 0.238 4.571 4.340 -0.011 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 1.127 31.392 30.300 -0.058 0.000 1.148 196 R HN 0.703 nan 8.270 nan 0.000 0.558 197 T N -2.763 111.803 114.554 0.019 0.000 2.940 197 T HA 0.185 4.529 4.350 -0.011 0.000 0.288 197 T C 0.434 175.149 174.700 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 1.286 121.700 120.400 0.024 0.000 2.127 198 D HA -0.151 4.482 4.640 -0.011 0.000 0.190 198 D C 1.508 177.830 176.300 0.036 0.000 1.000 198 D CA 2.011 56.028 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 0.297 120.718 120.400 0.035 0.000 2.190 199 D HA -0.174 4.459 4.640 -0.011 0.000 0.200 199 D C 2.051 178.390 176.300 0.065 0.000 0.992 199 D CA 0.931 54.956 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 4.286 4.340 -0.011 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 0.122 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 0.380 119.125 118.700 0.074 0.000 2.422 201 N HA -0.047 4.687 4.740 -0.011 0.000 0.181 201 N C 0.503 176.055 175.510 0.069 0.000 1.080 201 N CA 0.599 53.690 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 0.133 119.972 119.800 0.066 0.000 2.222 202 Q HA 0.275 4.608 4.340 -0.011 0.000 0.206 202 Q C -0.053 175.984 176.000 0.062 0.000 0.877 202 Q CA -0.038 55.799 55.803 0.056 0.000 0.958 202 Q CB 0.686 29.450 28.738 0.044 0.000 1.075 202 Q HN 0.223 nan 8.270 nan 0.000 0.483 203 L N 0.125 121.398 121.223 0.084 0.000 2.399 203 L HA 0.095 4.428 4.340 -0.011 0.000 0.265 203 L C 1.132 178.049 176.870 0.078 0.000 1.089 203 L CA -0.527 54.362 54.840 0.082 0.000 0.802 203 L CB 0.571 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 1.865 123.124 121.223 0.060 0.000 1.997 204 L HA -0.135 4.198 4.340 -0.011 0.000 0.216 204 L C 0.320 177.240 176.870 0.082 0.000 1.074 204 L CA 2.070 56.949 54.840 0.065 0.000 0.763 204 L CB -0.234 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 -1.156 120.117 121.223 0.082 0.000 2.330 205 L HA 0.710 5.043 4.340 -0.011 0.000 0.271 205 L C 0.183 177.142 176.870 0.148 0.000 1.013 205 L CA 0.118 55.018 54.840 0.100 0.000 0.816 205 L CB 1.060 43.157 42.059 0.065 0.000 1.287 205 L HN 0.295 nan 8.230 nan 0.000 0.435 206 G N 1.393 110.279 108.800 0.144 0.000 2.879 206 G HA2 0.196 4.149 3.960 -0.011 0.000 0.686 206 G HA3 0.196 4.149 3.960 -0.011 0.000 0.686 206 G C -0.925 174.049 174.900 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 0.218 120.473 120.200 0.092 0.000 2.343 207 E HA 0.739 5.083 4.350 -0.011 0.000 0.286 207 E C 0.118 176.750 176.600 0.054 0.000 0.915 207 E CA 0.677 57.118 56.400 0.068 0.000 0.784 207 E CB 1.384 31.124 29.700 0.066 0.000 1.251 207 E HN 2.174 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 4.135 3.960 -0.011 0.000 0.295 208 G HA3 0.181 4.135 3.960 -0.011 0.000 0.295 208 G C -0.615 174.315 174.900 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 -0.796 119.666 120.400 0.104 0.000 2.324 209 D HA 0.169 4.802 4.640 -0.011 0.000 0.212 209 D C 0.234 176.640 176.300 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 0.283 0.000 0.996 209 D HN 0.370 nan 8.370 nan 0.000 0.505 210 H N -0.975 118.057 119.070 -0.065 0.000 2.731 210 H HA 0.716 5.265 4.556 -0.011 0.000 0.368 210 H C -0.653 174.557 175.328 -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 31.562 29.762 -0.070 0.000 1.743 210 H HN -0.141 nan 8.280 nan 0.000 0.547 211 A N 1.510 124.175 122.820 -0.259 0.000 2.330 211 A HA 0.610 4.923 4.320 -0.011 0.000 0.313 211 A C -0.722 176.631 177.584 -0.387 0.000 1.124 211 A CA -0.621 51.134 52.037 -0.469 0.000 0.774 211 A CB 0.861 19.172 19.000 -1.149 0.000 1.198 211 A HN 0.739 nan 8.150 nan 0.000 0.465 212 E N 0.403 120.475 120.200 -0.212 0.000 2.343 212 E HA 0.673 5.017 4.350 -0.011 0.000 0.270 212 E C -0.941 175.535 176.600 -0.207 0.000 0.895 212 E CA -0.757 55.508 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 -0.678 113.602 114.554 -0.457 0.000 2.933 213 T HA 0.569 4.912 4.350 -0.011 0.000 0.305 213 T C -1.603 172.799 174.700 -0.498 0.000 1.092 213 T CA -0.613 61.279 62.100 -0.347 0.000 1.008 213 T CB 0.588 69.265 68.868 -0.318 0.000 1.102 213 T HN 0.377 nan 8.240 nan 0.000 0.469 214 Y N 1.430 121.744 120.300 0.024 0.000 2.326 214 Y HA 0.643 5.186 4.550 -0.011 0.000 0.329 214 Y C 0.492 176.387 175.900 -0.009 0.000 0.973 214 Y CA -0.713 57.456 58.100 0.114 0.000 1.162 214 Y CB 2.448 41.088 38.460 0.300 0.000 1.147 214 Y HN 0.944 nan 8.280 nan 0.000 0.456 215 T N 1.887 116.406 114.554 -0.059 0.000 2.916 215 T HA 0.841 5.184 4.350 -0.011 0.000 0.298 215 T C -0.547 174.163 174.700 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 0.871 nan 8.240 nan 0.000 0.454 216 G N 1.178 110.092 108.800 0.190 0.000 2.571 216 G HA2 0.770 4.723 3.960 -0.011 0.000 0.304 216 G HA3 0.770 4.723 3.960 -0.011 0.000 0.304 216 G C -0.470 174.556 174.900 0.209 0.000 1.314 216 G CA -0.484 44.770 45.100 0.257 0.000 0.975 216 G HN 1.056 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 4.654 3.960 -0.011 0.000 0.290 217 G HA3 0.701 4.654 3.960 -0.011 0.000 0.290 217 G C -2.191 172.882 174.900 0.288 0.000 1.410 217 G CA -0.650 44.581 45.100 0.218 0.000 0.844 217 G HN 0.813 nan 8.290 nan 0.000 0.478 218 L N -0.082 121.318 121.223 0.295 0.000 2.434 218 L HA 0.831 5.164 4.340 -0.011 0.000 0.260 218 L C -0.633 176.320 176.870 0.139 0.000 0.983 218 L CA -0.763 54.209 54.840 0.221 0.000 0.820 218 L CB 2.474 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 2.425 122.829 120.400 0.006 0.000 2.542 219 K HA 0.419 4.732 4.320 -0.011 0.000 0.259 219 K C -2.310 174.183 176.600 -0.177 0.000 0.932 219 K CA -0.648 55.520 56.287 -0.199 0.000 0.820 219 K CB 1.937 34.124 32.500 -0.523 0.000 1.345 219 K HN 0.517 nan 8.250 nan 0.000 0.432 220 Y N 2.561 122.646 120.300 -0.359 0.000 2.338 220 Y HA 0.412 4.956 4.550 -0.011 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 -0.275 0.000 1.123 220 Y CB 1.649 39.994 38.460 -0.192 0.000 1.165 220 Y HN 0.670 nan 8.280 nan 0.000 0.452 221 D N 5.015 124.884 120.400 -0.885 0.000 2.336 221 D HA 0.686 5.319 4.640 -0.011 0.000 0.248 221 D C -1.666 174.277 176.300 -0.595 0.000 1.326 221 D CA 0.055 53.735 54.000 -0.534 0.000 0.973 221 D CB 0.751 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 3.114 125.603 122.820 -0.553 0.000 2.586 222 A HA 0.543 4.856 4.320 -0.011 0.000 0.296 222 A C -0.243 177.260 177.584 -0.135 0.000 1.040 222 A CA -0.588 51.245 52.037 -0.340 0.000 0.701 222 A CB 0.308 19.076 19.000 -0.387 0.000 1.277 222 A HN 0.511 nan 8.150 nan 0.000 0.413 223 N N 1.586 120.234 118.700 -0.087 0.000 2.758 223 N HA -0.200 4.533 4.740 -0.011 0.000 0.248 223 N C 0.187 175.675 175.510 -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 -2.186 116.424 118.700 -0.149 0.000 2.800 224 N HA -0.174 4.559 4.740 -0.011 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 -0.716 37.427 38.487 -0.573 0.000 1.135 224 N HN 0.519 nan 8.380 nan 0.000 0.565 225 I N 0.311 120.854 120.570 -0.045 0.000 2.474 225 I HA 0.350 4.513 4.170 -0.011 0.000 0.294 225 I C -0.135 176.051 176.117 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 6.402 126.705 120.300 0.005 0.000 2.346 226 Y HA 0.569 5.113 4.550 -0.011 0.000 0.332 226 Y C -1.544 174.383 175.900 0.045 0.000 0.985 226 Y CA -0.787 57.297 58.100 -0.026 0.000 1.112 226 Y CB 1.360 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 -0.483 0.000 2.439 227 L HA 0.869 5.202 4.340 -0.011 0.000 0.270 227 L C -1.338 175.282 176.870 -0.417 0.000 0.972 227 L CA -0.339 54.340 54.840 -0.268 0.000 0.836 227 L CB 1.199 43.233 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 -0.264 0.000 2.572 228 A HA 0.837 5.150 4.320 -0.011 0.000 0.295 228 A C -0.970 176.605 177.584 -0.016 0.000 1.072 228 A CA -0.462 51.484 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 0.470 115.051 114.554 0.046 0.000 2.923 229 T HA 0.604 4.947 4.350 -0.011 0.000 0.311 229 T C -1.803 172.957 174.700 0.101 0.000 1.183 229 T CA -0.382 61.737 62.100 0.032 0.000 1.020 229 T CB 1.556 70.477 68.868 0.090 0.000 1.165 229 T HN 0.911 nan 8.240 nan 0.000 0.482 230 Q N 3.152 122.974 119.800 0.037 0.000 2.359 230 Q HA 0.439 4.773 4.340 -0.011 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 2.357 31.119 28.738 0.040 0.000 1.342 230 Q HN 0.822 nan 8.270 nan 0.000 0.427 231 Y N 1.277 121.675 120.300 0.164 0.000 2.421 231 Y HA 0.595 5.138 4.550 -0.012 0.000 0.339 231 Y C -1.462 174.525 175.900 0.145 0.000 0.996 231 Y CA -0.239 57.998 58.100 0.229 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 5.609 119.812 114.554 -0.584 0.000 2.956 232 T HA 0.342 4.685 4.350 -0.011 0.000 0.312 232 T C -1.970 172.413 174.700 -0.528 0.000 1.151 232 T CA -0.536 61.331 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 2.212 121.866 119.800 -0.244 0.000 2.330 233 Q HA 0.638 4.971 4.340 -0.011 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 30.306 28.738 -0.027 0.000 1.271 233 Q HN 0.810 nan 8.270 nan 0.000 0.450 234 T N 0.390 114.780 114.554 -0.275 0.000 2.912 234 T HA 0.578 4.921 4.350 -0.011 0.000 0.288 234 T C -1.145 173.239 174.700 -0.526 0.000 1.030 234 T CA -0.410 61.531 62.100 -0.265 0.000 1.020 234 T CB 0.847 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 1.811 122.123 120.300 0.019 0.000 2.426 235 Y HA 0.429 4.972 4.550 -0.012 0.000 0.325 235 Y C 0.667 176.537 175.900 -0.049 0.000 0.989 235 Y CA -1.022 57.089 58.100 0.018 0.000 1.284 235 Y CB 0.840 39.332 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 4.509 4.740 -0.011 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 -0.853 37.605 38.487 -0.049 0.000 1.090 236 N HN 0.750 nan 8.380 nan 0.000 0.558 237 A N -0.942 121.881 122.820 0.006 0.000 1.997 237 A HA 0.158 4.471 4.320 -0.011 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 0.020 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 0.534 115.223 114.554 0.225 0.000 2.794 238 T HA 0.517 4.860 4.350 -0.011 0.000 0.296 238 T C -0.032 174.759 174.700 0.153 0.000 0.949 238 T CA -0.604 61.606 62.100 0.184 0.000 1.101 238 T CB 0.754 69.667 68.868 0.075 0.000 0.905 238 T HN 0.341 nan 8.240 nan 0.000 0.516 239 R N 1.720 122.230 120.500 0.016 0.000 2.623 239 R HA 0.432 4.766 4.340 -0.011 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 -0.297 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 4.824 4.320 -0.011 0.000 0.345 240 A C 0.825 178.302 177.584 -0.178 0.000 1.368 240 A CA 0.117 52.061 52.037 -0.155 0.000 0.895 240 A CB 0.033 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 3.764 3.960 -0.011 0.000 0.303 241 G HA3 -0.189 3.764 3.960 -0.011 0.000 0.303 241 G C 0.744 175.546 174.900 -0.164 0.000 1.270 241 G CA 0.765 45.778 45.100 -0.145 0.000 0.988 241 G HN 2.112 nan 8.290 nan 0.000 0.551 249 G N 0.154 108.848 108.800 -0.175 0.000 2.491 249 G HA2 0.243 4.196 3.960 -0.011 0.000 0.183 249 G HA3 0.243 4.196 3.960 -0.011 0.000 0.183 249 G C -2.006 172.674 174.900 -0.366 0.000 1.221 249 G CA -0.563 44.427 45.100 -0.182 0.000 0.996 249 G HN -0.151 nan 8.290 nan 0.000 0.474 250 F N 1.470 121.433 119.950 0.021 0.000 2.522 250 F HA 0.760 5.280 4.527 -0.012 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 2.314 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 2.129 125.063 122.820 0.191 0.000 2.409 251 A HA 0.251 4.564 4.320 -0.011 0.000 0.262 251 A C 0.731 178.387 177.584 0.120 0.000 1.113 251 A CA -0.424 51.676 52.037 0.105 0.000 0.790 251 A CB -0.022 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 0.534 119.297 118.700 0.105 0.000 2.272 252 N HA -0.091 4.642 4.740 -0.011 0.000 0.185 252 N C 0.397 175.973 175.510 0.110 0.000 1.014 252 N CA 1.805 54.923 53.050 0.114 0.000 0.870 252 N CB 0.017 38.570 38.487 0.109 0.000 0.975 252 N HN 0.720 nan 8.380 nan 0.000 0.433 253 K N -0.836 119.590 120.400 0.043 0.000 2.583 253 K HA 0.614 4.927 4.320 -0.011 0.000 0.260 253 K C -2.147 174.405 176.600 -0.080 0.000 0.931 253 K CA -0.618 55.628 56.287 -0.069 0.000 0.849 253 K CB 1.393 33.896 32.500 0.005 0.000 1.347 253 K HN -0.035 nan 8.250 nan 0.000 0.425 254 A N 2.839 125.566 122.820 -0.155 0.000 2.609 254 A HA 0.605 4.918 4.320 -0.011 0.000 0.291 254 A C -1.897 175.615 177.584 -0.119 0.000 1.096 254 A CA -0.743 51.241 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 0.472 4.805 4.340 -0.011 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 2.136 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 2.026 120.642 118.700 -0.142 0.000 2.321 256 N HA 0.567 5.300 4.740 -0.011 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 1.729 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 0.521 120.488 119.950 0.027 0.000 2.581 257 F HA 0.412 4.932 4.527 -0.011 0.000 0.311 257 F C -0.997 174.844 175.800 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 5.051 4.350 -0.011 0.000 0.272 258 E C -1.682 174.522 176.600 -0.661 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 0.843 4.956 4.120 -0.011 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 2.978 125.806 122.820 0.014 0.000 2.449 260 A HA 1.056 5.369 4.320 -0.011 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 5.100 4.320 -0.011 0.000 0.298 261 A C -0.916 176.751 177.584 0.138 0.000 1.044 261 A CA -0.428 51.677 52.037 0.113 0.000 0.693 261 A CB 1.264 20.311 19.000 0.078 0.000 1.272 261 A HN 1.337 nan 8.150 nan 0.000 0.402 262 Q N 0.873 120.771 119.800 0.163 0.000 2.522 262 Q HA 0.635 4.968 4.340 -0.011 0.000 0.285 262 Q C -2.064 174.004 176.000 0.114 0.000 0.982 262 Q CA -0.838 55.041 55.803 0.127 0.000 0.805 262 Q CB 1.876 30.671 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 4.934 4.550 -0.011 0.000 0.344 263 Y C -1.293 174.409 175.900 -0.331 0.000 0.969 263 Y CA -0.628 57.339 58.100 -0.221 0.000 1.052 263 Y CB 2.609 40.872 38.460 -0.329 0.000 1.215 263 Y HN 0.772 nan 8.280 nan 0.000 0.451 264 Q N 5.365 124.568 119.800 -0.995 0.000 2.466 264 Q HA 0.380 4.713 4.340 -0.011 0.000 0.242 264 Q C -1.886 173.714 176.000 -0.667 0.000 1.046 264 Q CA -0.339 55.062 55.803 -0.671 0.000 0.841 264 Q CB -0.073 28.392 28.738 -0.456 0.000 1.193 264 Q HN 0.510 nan 8.270 nan 0.000 0.508 265 F N 2.780 122.562 119.950 -0.279 0.000 2.529 265 F HA 0.021 4.540 4.527 -0.012 0.000 0.365 265 F C 1.599 177.266 175.800 -0.221 0.000 1.102 265 F CA -0.021 57.874 58.000 -0.174 0.000 1.271 265 F CB 0.648 39.394 39.000 -0.424 0.000 1.120 265 F HN 0.660 nan 8.300 nan 0.000 0.579 266 D N 2.634 123.155 120.400 0.202 0.000 2.228 266 D HA -0.292 4.341 4.640 -0.011 0.000 0.203 266 D C 1.368 177.769 176.300 0.167 0.000 0.988 266 D CA 1.434 55.517 54.000 0.139 0.000 0.864 266 D CB -0.715 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 -1.517 118.523 119.950 0.150 0.000 2.692 267 F HA 0.600 5.120 4.527 -0.012 0.000 0.303 267 F C 1.567 177.457 175.800 0.150 0.000 1.114 267 F CA -0.262 57.816 58.000 0.131 0.000 1.361 267 F CB 0.555 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 0.625 109.297 108.800 -0.214 0.000 2.339 268 G HA2 -0.246 3.708 3.960 -0.011 0.000 0.209 268 G HA3 -0.246 3.708 3.960 -0.011 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 -0.273 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 -0.215 0.000 2.416 269 L HA 0.742 5.075 4.340 -0.011 0.000 0.272 269 L C 0.723 177.639 176.870 0.076 0.000 1.161 269 L CA 0.109 54.994 54.840 0.075 0.000 0.845 269 L CB 0.841 42.991 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 4.749 4.340 -0.011 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 31.153 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 0.974 116.738 115.700 0.106 0.000 2.536 272 S HA 0.565 5.028 4.470 -0.011 0.000 0.271 272 S C -1.470 173.200 174.600 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 64.233 63.200 0.093 0.000 1.094 272 S HN 0.171 nan 8.310 nan 0.000 0.473 273 V N 2.507 122.488 119.914 0.113 0.000 2.760 273 V HA 0.987 5.100 4.120 -0.011 0.000 0.309 273 V C 0.012 176.171 176.094 0.107 0.000 1.077 273 V CA -0.151 62.217 62.300 0.113 0.000 0.910 273 V CB 1.283 33.167 31.823 0.101 0.000 1.008 273 V HN 1.295 nan 8.190 nan 0.000 0.424 274 A N 3.592 126.478 122.820 0.110 0.000 2.602 274 A HA 0.941 5.254 4.320 -0.011 0.000 0.290 274 A C -2.145 175.500 177.584 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 1.310 nan 8.150 nan 0.000 0.416 275 Y N 0.261 120.505 120.300 -0.093 0.000 2.513 275 Y HA 0.689 5.233 4.550 -0.012 0.000 0.340 275 Y C -1.600 174.169 175.900 -0.219 0.000 1.055 275 Y CA -0.872 57.147 58.100 -0.136 0.000 1.020 275 Y CB 1.696 40.136 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 0.764 5.097 4.340 -0.011 0.000 0.257 276 L C -1.912 174.452 176.870 -0.843 0.000 0.964 276 L CA -1.062 53.264 54.840 -0.857 0.000 0.836 276 L CB 2.384 44.092 42.059 -0.585 0.000 1.384 276 L HN 0.799 nan 8.230 nan 0.000 0.410 277 Q N 0.995 120.566 119.800 -0.381 0.000 2.435 277 Q HA 0.683 5.016 4.340 -0.011 0.000 0.282 277 Q C -1.826 174.161 176.000 -0.022 0.000 1.020 277 Q CA -0.713 54.985 55.803 -0.176 0.000 0.820 277 Q CB 2.346 31.044 28.738 -0.067 0.000 1.436 277 Q HN 0.676 nan 8.270 nan 0.000 0.395 278 S N 1.369 117.059 115.700 -0.016 0.000 2.659 278 S HA 0.484 4.947 4.470 -0.011 0.000 0.312 278 S C -1.376 173.232 174.600 0.013 0.000 1.114 278 S CA -0.604 57.598 58.200 0.003 0.000 1.063 278 S CB 0.997 64.189 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 4.876 4.320 -0.011 0.000 0.259 279 K C -0.101 176.507 176.600 0.014 0.000 0.947 279 K CA -0.466 55.838 56.287 0.029 0.000 0.819 279 K CB 1.293 33.824 32.500 0.052 0.000 1.109 279 K HN 0.808 nan 8.250 nan 0.000 0.429 280 G N 3.372 112.178 108.800 0.011 0.000 2.388 280 G HA2 0.455 4.408 3.960 -0.011 0.000 0.330 280 G HA3 0.455 4.408 3.960 -0.011 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 1.726 122.144 120.400 0.029 0.000 2.259 281 K HA 0.344 4.657 4.320 -0.011 0.000 0.252 281 K C -0.783 175.851 176.600 0.057 0.000 0.936 281 K CA -0.733 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 0.601 nan 8.250 nan 0.000 0.427 282 D N 2.060 122.499 120.400 0.066 0.000 3.082 282 D HA -0.181 4.452 4.640 -0.011 0.000 0.234 282 D C -0.358 175.994 176.300 0.088 0.000 1.159 282 D CA 0.612 54.658 54.000 0.076 0.000 0.875 282 D CB -0.883 39.961 40.800 0.074 0.000 0.946 282 D HN 0.408 nan 8.370 nan 0.000 0.411 283 L N 1.101 122.387 121.223 0.106 0.000 2.865 283 L HA 0.162 4.495 4.340 -0.011 0.000 0.233 283 L C 0.886 177.868 176.870 0.186 0.000 1.320 283 L CA -0.412 54.500 54.840 0.120 0.000 1.225 283 L CB -0.565 41.544 42.059 0.083 0.000 1.542 283 L HN 0.184 nan 8.230 nan 0.000 0.432 284 N N 2.180 120.964 118.700 0.140 0.000 2.689 284 N HA -0.245 4.488 4.740 -0.011 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 -0.576 37.986 38.487 0.125 0.000 0.903 284 N HN 0.923 nan 8.380 nan 0.000 0.547 285 G N -1.373 107.485 108.800 0.097 0.000 2.159 285 G HA2 -0.321 3.632 3.960 -0.011 0.000 0.227 285 G HA3 -0.321 3.632 3.960 -0.011 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 4.961 4.550 -0.011 0.000 0.247 286 Y C 2.060 177.971 175.900 0.017 0.000 1.138 286 Y CA 0.822 58.931 58.100 0.016 0.000 1.228 286 Y CB 0.938 39.406 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 3.649 3.960 -0.011 0.000 0.283 287 G HA3 -0.304 3.649 3.960 -0.011 0.000 0.283 287 G C -0.892 174.066 174.900 0.096 0.000 1.177 287 G CA 0.205 45.365 45.100 0.101 0.000 0.978 287 G HN 0.182 nan 8.290 nan 0.000 0.554 288 D N 1.919 122.364 120.400 0.075 0.000 2.280 288 D HA 0.635 5.268 4.640 -0.011 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 4.713 4.340 -0.011 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 2.419 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 1.191 121.601 120.400 0.016 0.000 2.225 290 D HA 0.322 4.955 4.640 -0.011 0.000 0.248 290 D C 0.827 177.122 176.300 -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 4.333 4.170 -0.011 0.000 0.294 291 I C 0.553 176.655 176.117 -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 0.941 122.157 121.223 -0.012 0.000 2.545 292 L HA 0.460 4.793 4.340 -0.011 0.000 0.258 292 L C -1.489 175.376 176.870 -0.007 0.000 0.942 292 L CA -0.519 54.325 54.840 0.005 0.000 0.855 292 L CB 2.033 44.095 42.059 0.004 0.000 1.374 292 L HN -0.071 nan 8.230 nan 0.000 0.411 293 K N 3.912 124.334 120.400 0.036 0.000 2.575 293 K HA 0.426 4.740 4.320 -0.011 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 33.752 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 5.176 4.550 -0.012 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 39.344 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 4.516 4.120 -0.011 0.000 0.298 295 V C -1.079 175.098 176.094 0.139 0.000 1.031 295 V CA -0.570 61.811 62.300 0.136 0.000 0.871 295 V CB 1.580 33.499 31.823 0.160 0.000 0.988 295 V HN 0.856 nan 8.190 nan 0.000 0.432 296 D N 2.887 123.374 120.400 0.144 0.000 2.505 296 D HA 0.585 5.219 4.640 -0.011 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 2.611 43.581 40.800 0.284 0.000 1.317 296 D HN 0.348 nan 8.370 nan 0.000 0.497 297 V N 2.871 122.887 119.914 0.170 0.000 2.569 297 V HA 0.798 4.911 4.120 -0.011 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 1.538 33.472 31.823 0.185 0.000 1.002 297 V HN 0.755 nan 8.190 nan 0.000 0.424 298 G N 3.836 112.755 108.800 0.199 0.000 2.606 298 G HA2 0.944 4.897 3.960 -0.011 0.000 0.300 298 G HA3 0.944 4.897 3.960 -0.011 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 0.195 0.000 0.783 298 G HN 1.459 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 5.202 4.320 -0.011 0.000 0.295 299 A C -0.648 177.009 177.584 0.120 0.000 1.067 299 A CA 0.239 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 -0.252 114.344 114.554 0.071 0.000 2.876 300 T HA 0.617 4.961 4.350 -0.011 0.000 0.289 300 T C -1.683 172.974 174.700 -0.072 0.000 1.014 300 T CA -0.310 61.781 62.100 -0.015 0.000 0.986 300 T CB 1.050 69.823 68.868 -0.158 0.000 1.021 300 T HN 1.059 nan 8.240 nan 0.000 0.458 301 Y N 4.427 124.564 120.300 -0.271 0.000 2.328 301 Y HA 0.586 5.129 4.550 -0.011 0.000 0.337 301 Y C -1.622 173.984 175.900 -0.489 0.000 0.966 301 Y CA -1.440 56.474 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 6.820 126.587 120.300 -0.888 0.000 2.367 302 Y HA 0.224 4.766 4.550 -0.012 0.000 0.342 302 Y C 0.249 175.694 175.900 -0.759 0.000 0.979 302 Y CA -0.422 57.308 58.100 -0.617 0.000 1.161 302 Y CB 0.469 38.715 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 4.446 4.527 -0.012 0.000 0.296 303 F C 0.729 176.546 175.800 0.027 0.000 1.089 303 F CA 0.831 58.831 58.000 -0.001 0.000 1.343 303 F CB -0.064 39.004 39.000 0.113 0.000 1.040 303 F HN 0.630 nan 8.300 nan 0.000 0.498 304 N N -1.403 117.439 118.700 0.237 0.000 3.427 304 N HA 0.047 4.780 4.740 -0.011 0.000 0.313 304 N C -0.587 174.997 175.510 0.124 0.000 1.491 304 N CA -0.731 52.403 53.050 0.139 0.000 0.870 304 N CB 0.083 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 -1.008 119.428 120.400 0.060 0.000 2.569 305 K HA 0.258 4.571 4.320 -0.011 0.000 0.193 305 K C -0.182 176.444 176.600 0.044 0.000 1.026 305 K CA 0.447 56.753 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 -0.259 118.493 118.700 0.086 0.000 2.129 306 N HA 0.116 4.849 4.740 -0.011 0.000 0.222 306 N C -0.783 174.791 175.510 0.107 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 4.824 4.480 -0.011 0.000 0.289 307 M C -1.576 174.952 176.300 0.380 0.000 1.206 307 M CA -0.293 55.191 55.300 0.305 0.000 0.892 307 M CB 2.223 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 0.816 116.728 115.700 0.353 0.000 2.611 308 S HA 0.928 5.391 4.470 -0.011 0.000 0.268 308 S C -1.296 173.461 174.600 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 64.899 63.200 -0.193 0.000 1.122 308 S HN 0.717 nan 8.310 nan 0.000 0.466 309 T N 1.368 116.012 114.554 0.151 0.000 2.906 309 T HA 0.856 5.199 4.350 -0.011 0.000 0.295 309 T C -1.518 173.292 174.700 0.183 0.000 1.075 309 T CA -0.691 61.509 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 1.165 nan 8.240 nan 0.000 0.498 310 Y N -1.632 118.681 120.300 0.022 0.000 2.656 310 Y HA 0.823 5.366 4.550 -0.012 0.000 0.334 310 Y C -1.803 174.127 175.900 0.051 0.000 1.179 310 Y CA -1.468 56.637 58.100 0.008 0.000 1.050 310 Y CB 0.931 39.372 38.460 -0.032 0.000 1.308 310 Y HN 0.636 nan 8.280 nan 0.000 0.456 311 V N 1.599 121.641 119.914 0.212 0.000 2.808 311 V HA 0.673 4.787 4.120 -0.011 0.000 0.308 311 V C -1.985 174.250 176.094 0.234 0.000 1.099 311 V CA -0.197 62.201 62.300 0.164 0.000 0.920 311 V CB 1.905 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 3.859 124.411 120.400 0.253 0.000 2.819 312 D HA 0.447 5.080 4.640 -0.011 0.000 0.232 312 D C -2.089 174.501 176.300 0.482 0.000 1.160 312 D CA -0.074 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 2.542 123.023 120.300 0.303 0.000 2.327 313 Y HA 0.331 4.873 4.550 -0.012 0.000 0.325 313 Y C -0.969 175.028 175.900 0.162 0.000 0.999 313 Y CA -1.011 57.224 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 7.398 127.682 120.400 -0.192 0.000 2.248 314 K HA 0.518 4.831 4.320 -0.011 0.000 0.281 314 K C -1.202 175.036 176.600 -0.603 0.000 1.054 314 K CA -0.376 55.612 56.287 -0.500 0.000 0.903 314 K CB 0.433 32.309 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 0.107 4.271 4.170 -0.011 0.000 0.281 315 I C -0.129 175.910 176.117 -0.130 0.000 1.046 315 I CA -0.900 60.192 61.300 -0.348 0.000 1.187 315 I CB 0.939 38.755 38.000 -0.305 0.000 1.351 315 I HN 0.538 nan 8.210 nan 0.000 0.472 316 N N 6.114 124.726 118.700 -0.148 0.000 2.452 316 N HA 0.176 4.909 4.740 -0.011 0.000 0.266 316 N C 0.522 176.024 175.510 -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 39.611 38.487 -0.128 0.000 1.063 316 N HN 0.580 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 4.556 4.340 -0.011 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 0.350 121.584 121.223 0.019 0.000 2.467 318 L HA 0.096 4.429 4.340 -0.011 0.000 0.270 318 L C -0.088 176.787 176.870 0.009 0.000 1.205 318 L CA 0.253 55.100 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 0.735 121.142 120.400 0.012 0.000 2.192 319 D HA 0.139 4.772 4.640 -0.011 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 0.342 nan 8.370 nan 0.000 0.461 320 D N 1.119 121.525 120.400 0.008 0.000 2.417 320 D HA 0.030 4.663 4.640 -0.011 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 0.530 41.334 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 4.711 4.740 -0.011 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 1.102 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 -0.575 119.921 120.500 -0.008 0.000 1.703 322 R HA -0.089 4.244 4.340 -0.011 0.000 0.201 322 R C 0.879 177.175 176.300 -0.006 0.000 0.717 322 R CA 1.385 57.484 56.100 -0.002 0.000 1.744 322 R CB -1.808 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 0.123 115.825 115.700 0.003 0.000 2.387 323 S HA 0.076 4.539 4.470 -0.011 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 0.018 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 0.563 123.330 122.820 -0.090 0.000 2.119 324 A HA 0.434 4.747 4.320 -0.011 0.000 0.216 324 A C 1.700 179.231 177.584 -0.088 0.000 1.152 324 A CA 0.934 52.904 52.037 -0.112 0.000 0.708 324 A CB -0.858 18.052 19.000 -0.151 0.000 0.805 324 A HN 0.976 nan 8.150 nan 0.000 0.460 325 G N -0.890 107.870 108.800 -0.067 0.000 2.149 325 G HA2 -0.205 3.748 3.960 -0.011 0.000 0.235 325 G HA3 -0.205 3.748 3.960 -0.011 0.000 0.235 325 G C 0.014 174.875 174.900 -0.065 0.000 1.018 325 G CA 0.206 45.270 45.100 -0.060 0.000 0.728 325 G HN 0.466 nan 8.290 nan 0.000 0.508 326 I N 1.331 121.861 120.570 -0.067 0.000 2.395 326 I HA 0.338 4.501 4.170 -0.011 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 3.430 119.087 115.700 -0.071 0.000 2.565 327 S HA 0.197 4.660 4.470 -0.011 0.000 0.276 327 S C 0.866 175.418 174.600 -0.080 0.000 1.326 327 S CA -0.267 57.889 58.200 -0.074 0.000 1.045 327 S CB 0.623 63.768 63.200 -0.091 0.000 0.918 327 S HN 0.795 nan 8.310 nan 0.000 0.505 328 T N 0.492 115.007 114.554 -0.066 0.000 3.091 328 T HA 0.303 4.646 4.350 -0.011 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 4.980 4.640 -0.011 0.000 0.258 329 D C -0.670 175.560 176.300 -0.116 0.000 1.146 329 D CA -0.415 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 -0.374 119.979 120.400 -0.078 0.000 2.348 330 D HA 0.451 5.084 4.640 -0.011 0.000 0.249 330 D C -0.357 175.888 176.300 -0.092 0.000 1.110 330 D CA -0.258 53.678 54.000 -0.106 0.000 0.967 330 D CB 1.652 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 0.249 120.078 119.914 -0.143 0.000 2.888 331 V HA 0.474 4.587 4.120 -0.011 0.000 0.309 331 V C -0.516 175.662 176.094 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 2.379 122.454 119.914 0.269 0.000 2.531 332 V HA 0.883 4.996 4.120 -0.011 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 5.331 128.356 122.820 0.341 0.000 2.340 333 A HA 0.974 5.287 4.320 -0.011 0.000 0.331 333 A C -1.097 176.626 177.584 0.232 0.000 1.140 333 A CA -0.644 51.557 52.037 0.273 0.000 0.801 333 A CB 1.446 20.502 19.000 0.093 0.000 1.234 333 A HN 0.803 nan 8.150 nan 0.000 0.469 334 L N 1.407 122.728 121.223 0.163 0.000 2.505 334 L HA 0.682 5.015 4.340 -0.011 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 0.002 0.000 0.852 334 L CB 2.273 44.446 42.059 0.190 0.000 1.282 334 L HN 0.999 nan 8.230 nan 0.000 0.403 335 G N 3.701 112.106 108.800 -0.658 0.000 2.690 335 G HA2 0.627 4.580 3.960 -0.011 0.000 0.293 335 G HA3 0.627 4.580 3.960 -0.011 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 1.377 122.536 121.223 -0.107 0.000 2.409 336 L HA 0.773 5.106 4.340 -0.011 0.000 0.272 336 L C -1.109 175.837 176.870 0.126 0.000 0.980 336 L CA -1.053 53.818 54.840 0.051 0.000 0.826 336 L CB 1.779 43.871 42.059 0.054 0.000 1.268 336 L HN 0.469 nan 8.230 nan 0.000 0.407 337 V N 5.272 125.305 119.914 0.199 0.000 2.760 337 V HA 0.487 4.600 4.120 -0.011 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 6.426 126.764 120.300 0.064 0.000 2.352 338 Y HA 0.749 5.290 4.550 -0.015 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 -0.705 0.000 2.389 339 Q HA 0.598 4.931 4.340 -0.011 0.000 0.277 339 Q C -1.793 173.842 176.000 -0.609 0.000 1.082 339 Q CA -0.888 54.556 55.803 -0.599 0.000 0.810 339 Q CB 2.808 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 4.520 4.527 -0.012 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