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 1u8f_1_P DATA FIRST_RESID 3 DATA SEQUENCE KVKVGVNGFG RIGRLVTRAA FNSGKVDIVA INDPFIDLNY MVYMFQYDST DATA SEQUENCE HGKFHGTVKA ENGKLVINGN PITIFQERDP SKIKWGDAGA EYVVESTGVF DATA SEQUENCE TTMEKAGAHL QGGAKRVIIS APSADAPMFV MGVNHEKYDN SLKIISNASC DATA SEQUENCE TTNCLAPLAK VIHDNFGIVE GLMTTVHAIT ATQKTVDGPS GKLWRDGRGA DATA SEQUENCE LQNIIPASTG AAKAVGKVIP ELNGKLTGMA FRVPTANVSV VDLTCRLEKP DATA SEQUENCE AKYDDIKKVV KQASEGPLKG ILGYTEHQVV SSDFNSDTHS STFDAGAGIA DATA SEQUENCE LNDHFVKLIS WYDNEFGYSN RVVDLMAHMA SKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.508 176.600 -0.153 0.000 0.988 3 K CA 0.000 56.223 56.287 -0.106 0.000 0.838 3 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 4 V N 4.170 123.957 119.914 -0.213 0.000 2.655 4 V HA 0.280 4.400 4.120 -0.001 0.000 0.300 4 V C -0.713 175.205 176.094 -0.294 0.000 1.044 4 V CA 0.063 62.156 62.300 -0.345 0.000 1.095 4 V CB 0.568 32.021 31.823 -0.616 0.000 0.952 4 V HN 0.301 nan 8.190 nan 0.000 0.485 5 K N 5.380 125.618 120.400 -0.270 0.000 2.234 5 K HA 0.581 4.900 4.320 -0.001 0.000 0.282 5 K C -0.939 175.546 176.600 -0.193 0.000 1.039 5 K CA -0.462 55.716 56.287 -0.182 0.000 0.928 5 K CB 1.732 34.166 32.500 -0.110 0.000 1.039 5 K HN 0.558 nan 8.250 nan 0.000 0.470 6 V N 1.456 121.282 119.914 -0.147 0.000 2.715 6 V HA 0.563 4.683 4.120 -0.001 0.000 0.310 6 V C 0.290 176.324 176.094 -0.100 0.000 1.054 6 V CA -0.902 61.321 62.300 -0.129 0.000 0.928 6 V CB 2.043 33.797 31.823 -0.114 0.000 1.007 6 V HN 0.941 nan 8.190 nan 0.000 0.437 7 G N 1.694 110.371 108.800 -0.206 0.000 2.448 7 G HA2 0.644 4.603 3.960 -0.001 0.000 0.324 7 G HA3 0.644 4.603 3.960 -0.001 0.000 0.324 7 G C -1.435 173.310 174.900 -0.258 0.000 1.203 7 G CA -0.526 44.440 45.100 -0.224 0.000 0.954 7 G HN 0.539 nan 8.290 nan 0.000 0.480 8 V N 1.759 121.697 119.914 0.041 0.000 2.448 8 V HA 0.354 4.473 4.120 -0.001 0.000 0.295 8 V C -0.537 175.738 176.094 0.301 0.000 1.025 8 V CA -1.066 61.300 62.300 0.111 0.000 0.859 8 V CB 1.681 33.624 31.823 0.200 0.000 0.988 8 V HN 0.706 nan 8.190 nan 0.000 0.431 9 N N 3.275 122.124 118.700 0.248 0.000 2.469 9 N HA 0.630 5.370 4.740 -0.001 0.000 0.253 9 N C -0.046 175.675 175.510 0.352 0.000 0.970 9 N CA 0.827 54.118 53.050 0.401 0.000 0.940 9 N CB 1.317 40.065 38.487 0.435 0.000 1.128 9 N HN 1.126 nan 8.380 nan 0.000 0.503 10 G N 3.002 112.021 108.800 0.366 0.000 3.055 10 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.654 10 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.654 10 G C -0.758 174.357 174.900 0.359 0.000 1.134 10 G CA -0.809 44.494 45.100 0.338 0.000 1.049 10 G HN 0.487 nan 8.290 nan 0.000 0.458 11 F N 3.699 123.750 119.950 0.168 0.000 2.752 11 F HA 0.530 5.058 4.527 0.001 0.000 0.332 11 F C 1.134 177.005 175.800 0.119 0.000 1.188 11 F CA -0.082 57.999 58.000 0.136 0.000 1.296 11 F CB -0.160 38.908 39.000 0.112 0.000 1.526 11 F HN 0.594 nan 8.300 nan 0.000 0.576 12 G N 1.274 110.116 108.800 0.070 0.000 2.773 12 G HA2 0.162 4.121 3.960 -0.001 0.000 0.186 12 G HA3 0.162 4.121 3.960 -0.001 0.000 0.186 12 G C 1.047 175.912 174.900 -0.057 0.000 1.411 12 G CA -0.396 44.707 45.100 0.005 0.000 1.054 12 G HN 0.125 nan 8.290 nan 0.000 0.579 13 R N -0.641 119.861 120.500 0.003 0.000 2.080 13 R HA -0.056 4.284 4.340 -0.001 0.000 0.236 13 R C 2.409 178.731 176.300 0.038 0.000 1.137 13 R CA 0.940 57.056 56.100 0.026 0.000 0.943 13 R CB -1.001 29.340 30.300 0.069 0.000 0.846 13 R HN 0.394 nan 8.270 nan 0.000 0.431 14 I N -0.018 120.593 120.570 0.067 0.000 2.286 14 I HA -0.082 4.088 4.170 -0.001 0.000 0.245 14 I C 2.432 178.597 176.117 0.080 0.000 1.104 14 I CA 1.413 62.774 61.300 0.101 0.000 1.397 14 I CB -1.827 36.262 38.000 0.149 0.000 1.072 14 I HN 0.214 nan 8.210 nan 0.000 0.417 15 G N 1.197 110.046 108.800 0.081 0.000 2.446 15 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 15 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 15 G C 1.880 176.811 174.900 0.051 0.000 1.168 15 G CA 0.475 45.650 45.100 0.126 0.000 0.771 15 G HN 0.329 nan 8.290 nan 0.000 0.551 16 R N -0.294 120.075 120.500 -0.218 0.000 2.090 16 R HA 0.164 4.504 4.340 -0.001 0.000 0.228 16 R C 2.592 178.894 176.300 0.003 0.000 1.110 16 R CA 0.607 56.519 56.100 -0.313 0.000 0.973 16 R CB -0.375 29.589 30.300 -0.561 0.000 0.869 16 R HN 0.334 nan 8.270 nan 0.000 0.440 17 L N 0.209 121.415 121.223 -0.027 0.000 2.240 17 L HA -0.070 4.269 4.340 -0.001 0.000 0.211 17 L C 2.250 179.082 176.870 -0.062 0.000 1.106 17 L CA 0.481 55.287 54.840 -0.057 0.000 0.793 17 L CB -0.149 41.862 42.059 -0.080 0.000 0.927 17 L HN -0.005 nan 8.230 nan 0.000 0.446 18 V N -0.511 119.406 119.914 0.005 0.000 2.453 18 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 18 V C 2.517 178.644 176.094 0.055 0.000 1.048 18 V CA 2.151 64.451 62.300 -0.001 0.000 1.049 18 V CB -0.397 31.445 31.823 0.031 0.000 0.672 18 V HN 0.452 nan 8.190 nan 0.000 0.457 19 T N -0.569 114.092 114.554 0.178 0.000 2.777 19 T HA -0.209 4.141 4.350 -0.001 0.000 0.266 19 T C 2.059 177.018 174.700 0.432 0.000 1.040 19 T CA 1.624 63.906 62.100 0.303 0.000 1.141 19 T CB -0.216 68.936 68.868 0.473 0.000 0.868 19 T HN 0.350 nan 8.240 nan 0.000 0.444 20 R N 0.732 121.483 120.500 0.418 0.000 2.081 20 R HA -0.021 4.319 4.340 -0.001 0.000 0.235 20 R C 2.581 179.027 176.300 0.244 0.000 1.131 20 R CA 1.353 57.692 56.100 0.398 0.000 0.960 20 R CB -0.382 30.008 30.300 0.150 0.000 0.856 20 R HN 0.371 nan 8.270 nan 0.000 0.436 21 A N 0.479 123.316 122.820 0.029 0.000 1.930 21 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 21 A C 2.283 179.856 177.584 -0.019 0.000 1.175 21 A CA 1.525 53.516 52.037 -0.075 0.000 0.627 21 A CB -0.600 18.270 19.000 -0.216 0.000 0.815 21 A HN 0.515 nan 8.150 nan 0.000 0.443 22 A N -1.120 121.684 122.820 -0.026 0.000 1.873 22 A HA 0.029 4.349 4.320 -0.001 0.000 0.215 22 A C 1.890 179.392 177.584 -0.137 0.000 1.186 22 A CA 1.451 53.407 52.037 -0.135 0.000 0.616 22 A CB -0.707 18.139 19.000 -0.255 0.000 0.823 22 A HN 0.443 nan 8.150 nan 0.000 0.442 23 F N 0.189 120.195 119.950 0.093 0.000 2.325 23 F HA -0.072 4.453 4.527 -0.002 0.000 0.299 23 F C 2.173 178.051 175.800 0.130 0.000 1.090 23 F CA 1.275 59.352 58.000 0.129 0.000 1.392 23 F CB -0.453 38.678 39.000 0.218 0.000 1.053 23 F HN 0.349 nan 8.300 nan 0.000 0.521 24 N N -0.008 118.858 118.700 0.275 0.000 2.135 24 N HA -0.166 4.573 4.740 -0.001 0.000 0.186 24 N C 1.908 177.469 175.510 0.085 0.000 1.027 24 N CA 1.775 54.928 53.050 0.171 0.000 0.849 24 N CB -0.223 38.342 38.487 0.129 0.000 1.002 24 N HN 0.150 nan 8.380 nan 0.000 0.425 25 S N -1.807 113.917 115.700 0.040 0.000 2.458 25 S HA 0.222 4.692 4.470 -0.001 0.000 0.223 25 S C 1.604 176.201 174.600 -0.004 0.000 1.019 25 S CA 0.577 58.779 58.200 0.004 0.000 0.937 25 S CB -0.400 62.783 63.200 -0.028 0.000 0.788 25 S HN 0.536 nan 8.310 nan 0.000 0.511 26 G N 2.025 110.817 108.800 -0.013 0.000 2.168 26 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.257 26 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.257 26 G C 0.761 175.623 174.900 -0.064 0.000 0.997 26 G CA 0.698 45.776 45.100 -0.036 0.000 0.708 26 G HN 0.552 nan 8.290 nan 0.000 0.520 27 K N -0.710 119.647 120.400 -0.072 0.000 2.211 27 K HA 0.212 4.531 4.320 -0.001 0.000 0.203 27 K C 1.292 177.833 176.600 -0.098 0.000 1.050 27 K CA 1.545 57.787 56.287 -0.074 0.000 0.945 27 K CB 0.114 32.572 32.500 -0.070 0.000 0.732 27 K HN 1.022 nan 8.250 nan 0.000 0.451 28 V N -1.920 117.914 119.914 -0.133 0.000 3.114 28 V HA 0.421 4.541 4.120 -0.001 0.000 0.308 28 V C -1.794 174.164 176.094 -0.226 0.000 1.168 28 V CA -1.263 60.940 62.300 -0.162 0.000 1.015 28 V CB 2.531 34.266 31.823 -0.147 0.000 1.050 28 V HN -0.131 nan 8.190 nan 0.000 0.433 29 D N 3.297 123.564 120.400 -0.222 0.000 2.414 29 D HA 0.472 5.112 4.640 -0.001 0.000 0.232 29 D C -0.316 175.833 176.300 -0.253 0.000 1.070 29 D CA -0.168 53.677 54.000 -0.259 0.000 0.839 29 D CB 1.889 42.599 40.800 -0.150 0.000 1.079 29 D HN 0.474 nan 8.370 nan 0.000 0.521 30 I N 2.780 123.119 120.570 -0.385 0.000 2.452 30 I HA -0.042 4.128 4.170 -0.001 0.000 0.287 30 I C 1.594 177.677 176.117 -0.056 0.000 1.079 30 I CA 0.085 61.260 61.300 -0.208 0.000 1.387 30 I CB 0.956 38.833 38.000 -0.205 0.000 1.404 30 I HN 0.238 nan 8.210 nan 0.000 0.522 31 V N 3.130 123.038 119.914 -0.010 0.000 3.502 31 V HA 0.690 4.809 4.120 -0.001 0.000 0.288 31 V C 0.430 176.553 176.094 0.048 0.000 1.461 31 V CA 0.179 62.494 62.300 0.026 0.000 1.029 31 V CB 0.442 32.278 31.823 0.022 0.000 0.843 31 V HN 0.730 nan 8.190 nan 0.000 0.438 32 A N 0.262 123.144 122.820 0.103 0.000 2.589 32 A HA 0.879 5.199 4.320 -0.001 0.000 0.296 32 A C -1.363 176.363 177.584 0.238 0.000 1.062 32 A CA -0.490 51.643 52.037 0.160 0.000 0.686 32 A CB 1.746 21.003 19.000 0.429 0.000 1.282 32 A HN 0.314 nan 8.150 nan 0.000 0.404 33 I N 1.313 121.952 120.570 0.115 0.000 2.619 33 I HA 0.388 4.558 4.170 -0.001 0.000 0.292 33 I C -0.771 175.426 176.117 0.135 0.000 1.100 33 I CA -0.637 60.731 61.300 0.114 0.000 1.043 33 I CB 2.637 40.500 38.000 -0.228 0.000 1.239 33 I HN 0.712 nan 8.210 nan 0.000 0.420 34 N N 3.976 122.845 118.700 0.281 0.000 2.354 34 N HA 0.469 5.208 4.740 -0.001 0.000 0.287 34 N C -1.801 173.839 175.510 0.216 0.000 1.016 34 N CA -0.299 52.884 53.050 0.221 0.000 0.871 34 N CB 1.691 40.293 38.487 0.192 0.000 1.299 34 N HN 0.525 nan 8.380 nan 0.000 0.482 35 D N 3.734 124.222 120.400 0.145 0.000 2.300 35 D HA 0.167 4.807 4.640 -0.001 0.000 0.218 35 D C -2.353 173.991 176.300 0.072 0.000 1.326 35 D CA -0.979 53.127 54.000 0.177 0.000 0.942 35 D CB 2.101 43.051 40.800 0.249 0.000 1.495 35 D HN 0.377 nan 8.370 nan 0.000 0.545 36 P HA 0.015 nan 4.420 nan 0.000 0.234 36 P C 0.879 177.963 177.300 -0.359 0.000 1.167 36 P CA 0.296 63.234 63.100 -0.270 0.000 0.763 36 P CB -0.009 31.426 31.700 -0.441 0.000 0.835 37 F N -0.117 119.922 119.950 0.147 0.000 2.664 37 F HA 0.344 4.871 4.527 0.000 0.000 0.303 37 F C 1.155 177.088 175.800 0.223 0.000 1.092 37 F CA 0.027 58.127 58.000 0.167 0.000 1.305 37 F CB 0.131 39.224 39.000 0.154 0.000 1.054 37 F HN -0.241 nan 8.300 nan 0.000 0.565 38 I N 0.833 121.586 120.570 0.305 0.000 2.531 38 I HA 0.166 4.335 4.170 -0.001 0.000 0.283 38 I C -1.011 175.236 176.117 0.216 0.000 1.083 38 I CA -1.029 60.451 61.300 0.300 0.000 1.071 38 I CB 1.203 39.300 38.000 0.162 0.000 1.210 38 I HN -0.087 nan 8.210 nan 0.000 0.450 39 D N 4.609 125.163 120.400 0.257 0.000 2.398 39 D HA 0.102 4.742 4.640 -0.001 0.000 0.247 39 D C 1.160 177.536 176.300 0.126 0.000 1.227 39 D CA -0.648 53.439 54.000 0.144 0.000 0.980 39 D CB 1.033 41.905 40.800 0.121 0.000 1.106 39 D HN 0.323 nan 8.370 nan 0.000 0.493 40 L N 0.502 121.756 121.223 0.053 0.000 1.997 40 L HA -0.241 4.099 4.340 -0.001 0.000 0.216 40 L C 1.513 178.432 176.870 0.082 0.000 1.074 40 L CA 2.010 56.862 54.840 0.020 0.000 0.763 40 L CB -1.174 40.876 42.059 -0.016 0.000 0.890 40 L HN 0.423 nan 8.230 nan 0.000 0.434 41 N N -1.526 117.241 118.700 0.112 0.000 2.223 41 N HA -0.234 4.506 4.740 -0.001 0.000 0.185 41 N C 1.859 177.533 175.510 0.273 0.000 1.016 41 N CA 1.379 54.518 53.050 0.149 0.000 0.863 41 N CB -0.491 38.061 38.487 0.107 0.000 0.983 41 N HN 0.471 nan 8.380 nan 0.000 0.429 42 Y N 1.545 121.923 120.300 0.131 0.000 2.263 42 Y HA 0.101 4.649 4.550 -0.002 0.000 0.292 42 Y C 2.218 178.294 175.900 0.294 0.000 1.130 42 Y CA 0.779 58.999 58.100 0.201 0.000 1.179 42 Y CB -0.367 38.194 38.460 0.169 0.000 0.998 42 Y HN -0.042 nan 8.280 nan 0.000 0.532 43 M N -1.444 118.314 119.600 0.264 0.000 2.159 43 M HA -0.219 4.260 4.480 -0.001 0.000 0.263 43 M C 2.025 178.510 176.300 0.309 0.000 1.063 43 M CA 1.450 56.896 55.300 0.243 0.000 1.110 43 M CB -0.494 32.110 32.600 0.007 0.000 1.374 43 M HN 0.037 nan 8.290 nan 0.000 0.411 44 V N -0.417 119.642 119.914 0.242 0.000 2.255 44 V HA -0.317 3.803 4.120 -0.001 0.000 0.247 44 V C 2.133 178.412 176.094 0.309 0.000 1.051 44 V CA 2.235 64.671 62.300 0.227 0.000 1.018 44 V CB -0.993 30.939 31.823 0.183 0.000 0.641 44 V HN 0.457 nan 8.190 nan 0.000 0.445 45 Y N 0.217 120.680 120.300 0.271 0.000 2.145 45 Y HA -0.261 4.288 4.550 -0.002 0.000 0.286 45 Y C 2.502 178.590 175.900 0.314 0.000 1.145 45 Y CA 2.053 60.357 58.100 0.340 0.000 1.148 45 Y CB -0.239 38.463 38.460 0.404 0.000 0.981 45 Y HN 0.142 nan 8.280 nan 0.000 0.507 46 M N -1.343 118.392 119.600 0.225 0.000 2.213 46 M HA -0.163 4.317 4.480 -0.001 0.000 0.263 46 M C 1.946 178.248 176.300 0.003 0.000 1.062 46 M CA 1.748 57.060 55.300 0.020 0.000 1.105 46 M CB -0.421 32.174 32.600 -0.009 0.000 1.385 46 M HN 0.425 nan 8.290 nan 0.000 0.417 47 F N 0.646 120.586 119.950 -0.018 0.000 2.270 47 F HA -0.119 4.409 4.527 0.001 0.000 0.295 47 F C 2.599 178.327 175.800 -0.121 0.000 1.087 47 F CA 1.243 59.192 58.000 -0.084 0.000 1.365 47 F CB -0.043 38.970 39.000 0.022 0.000 1.056 47 F HN 0.091 nan 8.300 nan 0.000 0.506 48 Q N -0.612 119.169 119.800 -0.033 0.000 2.079 48 Q HA -0.152 4.188 4.340 -0.001 0.000 0.200 48 Q C -0.545 175.188 176.000 -0.445 0.000 0.974 48 Q CA 1.166 56.835 55.803 -0.223 0.000 0.840 48 Q CB -0.033 28.528 28.738 -0.296 0.000 0.898 48 Q HN 0.388 nan 8.270 nan 0.000 0.430 49 Y N 0.265 120.451 120.300 -0.191 0.000 2.352 49 Y HA 0.396 4.945 4.550 -0.001 0.000 0.339 49 Y C -0.772 175.010 175.900 -0.196 0.000 0.992 49 Y CA -1.209 56.768 58.100 -0.205 0.000 1.100 49 Y CB 1.668 39.935 38.460 -0.321 0.000 1.192 49 Y HN -0.071 nan 8.280 nan 0.000 0.458 50 D N 1.048 121.472 120.400 0.039 0.000 2.736 50 D HA 0.183 4.822 4.640 -0.001 0.000 0.243 50 D C -0.042 176.264 176.300 0.009 0.000 1.304 50 D CA -0.089 53.915 54.000 0.006 0.000 0.934 50 D CB 1.963 42.771 40.800 0.013 0.000 1.382 50 D HN 0.562 nan 8.370 nan 0.000 0.571 51 S N 1.517 117.213 115.700 -0.008 0.000 2.400 51 S HA -0.115 4.355 4.470 -0.001 0.000 0.232 51 S C 1.700 176.251 174.600 -0.081 0.000 1.025 51 S CA 1.358 59.542 58.200 -0.027 0.000 0.993 51 S CB 0.213 63.402 63.200 -0.018 0.000 0.808 51 S HN 0.575 nan 8.310 nan 0.000 0.478 52 T N 0.281 114.750 114.554 -0.142 0.000 2.939 52 T HA 0.062 4.411 4.350 -0.001 0.000 0.254 52 T C 1.123 175.526 174.700 -0.495 0.000 1.041 52 T CA 0.657 62.552 62.100 -0.341 0.000 1.142 52 T CB -0.129 68.453 68.868 -0.476 0.000 0.874 52 T HN 0.454 nan 8.240 nan 0.000 0.452 53 H N 0.489 119.544 119.070 -0.025 0.000 2.594 53 H HA 0.462 5.017 4.556 -0.001 0.000 0.279 53 H C 1.373 176.680 175.328 -0.035 0.000 1.042 53 H CA 0.407 56.423 56.048 -0.054 0.000 1.177 53 H CB 0.076 29.846 29.762 0.013 0.000 1.524 53 H HN 0.499 nan 8.280 nan 0.000 0.537 54 G N 1.739 110.560 108.800 0.036 0.000 2.795 54 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.664 54 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.664 54 G C -0.509 174.418 174.900 0.045 0.000 1.381 54 G CA -0.817 44.305 45.100 0.037 0.000 0.853 54 G HN 0.246 nan 8.290 nan 0.000 0.545 55 K N -0.515 119.907 120.400 0.036 0.000 2.436 55 K HA 0.263 4.582 4.320 -0.001 0.000 0.275 55 K C 0.546 177.149 176.600 0.005 0.000 0.999 55 K CA -0.193 56.084 56.287 -0.017 0.000 0.980 55 K CB 0.456 32.932 32.500 -0.040 0.000 0.919 55 K HN 0.463 nan 8.250 nan 0.000 0.484 56 F N 3.527 123.361 119.950 -0.194 0.000 2.578 56 F HA -0.102 4.424 4.527 -0.001 0.000 0.376 56 F C 1.712 177.490 175.800 -0.037 0.000 1.085 56 F CA 0.218 58.127 58.000 -0.152 0.000 1.260 56 F CB 0.344 39.208 39.000 -0.228 0.000 1.095 56 F HN 0.579 nan 8.300 nan 0.000 0.573 57 H N 4.204 122.826 119.070 -0.747 0.000 2.462 57 H HA 0.071 4.627 4.556 -0.001 0.000 0.292 57 H C 1.084 176.001 175.328 -0.684 0.000 1.049 57 H CA 1.058 56.760 56.048 -0.576 0.000 1.334 57 H CB -0.057 29.481 29.762 -0.373 0.000 1.404 57 H HN 0.722 nan 8.280 nan 0.000 0.544 58 G N -0.420 107.615 108.800 -1.274 0.000 2.882 58 G HA2 0.261 4.220 3.960 -0.001 0.000 0.164 58 G HA3 0.261 4.220 3.960 -0.001 0.000 0.164 58 G C -0.472 174.348 174.900 -0.133 0.000 1.429 58 G CA 0.209 44.969 45.100 -0.566 0.000 1.059 58 G HN 0.387 nan 8.290 nan 0.000 0.581 59 T N -3.004 111.661 114.554 0.186 0.000 2.856 59 T HA 0.602 4.951 4.350 -0.001 0.000 0.283 59 T C -1.105 173.759 174.700 0.272 0.000 1.008 59 T CA -0.826 61.388 62.100 0.191 0.000 0.997 59 T CB 1.825 70.734 68.868 0.068 0.000 0.992 59 T HN 1.074 nan 8.240 nan 0.000 0.454 60 V N 3.244 123.268 119.914 0.183 0.000 2.711 60 V HA 0.800 4.920 4.120 -0.001 0.000 0.304 60 V C -1.462 174.659 176.094 0.045 0.000 1.097 60 V CA -0.636 61.706 62.300 0.071 0.000 0.906 60 V CB 1.521 33.415 31.823 0.118 0.000 1.015 60 V HN 1.343 nan 8.190 nan 0.000 0.427 61 K N 5.182 125.579 120.400 -0.005 0.000 2.548 61 K HA 0.920 5.239 4.320 -0.001 0.000 0.282 61 K C -1.223 175.367 176.600 -0.016 0.000 1.006 61 K CA -0.617 55.676 56.287 0.011 0.000 0.892 61 K CB 2.213 34.722 32.500 0.015 0.000 1.499 61 K HN 0.984 nan 8.250 nan 0.000 0.433 62 A N 1.031 123.852 122.820 0.003 0.000 2.260 62 A HA 0.454 4.773 4.320 -0.001 0.000 0.308 62 A C -0.995 176.580 177.584 -0.014 0.000 1.254 62 A CA -0.341 51.689 52.037 -0.013 0.000 0.874 62 A CB 0.535 19.540 19.000 0.008 0.000 1.153 62 A HN 0.743 nan 8.150 nan 0.000 0.527 63 E N 2.747 122.930 120.200 -0.029 0.000 2.278 63 E HA 0.321 4.671 4.350 -0.001 0.000 0.272 63 E C -0.732 175.850 176.600 -0.031 0.000 0.890 63 E CA -0.703 55.683 56.400 -0.024 0.000 0.770 63 E CB 0.597 30.284 29.700 -0.022 0.000 1.212 63 E HN 0.677 nan 8.360 nan 0.000 0.415 64 N N 3.040 121.725 118.700 -0.024 0.000 2.721 64 N HA -0.238 4.502 4.740 -0.001 0.000 0.249 64 N C 0.587 176.074 175.510 -0.038 0.000 1.072 64 N CA 1.483 54.517 53.050 -0.027 0.000 0.710 64 N CB -1.344 37.128 38.487 -0.025 0.000 0.993 64 N HN 1.000 nan 8.380 nan 0.000 0.547 65 G N -1.708 107.068 108.800 -0.040 0.000 2.162 65 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.260 65 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.260 65 G C 0.025 174.875 174.900 -0.083 0.000 0.976 65 G CA 1.024 46.091 45.100 -0.054 0.000 0.655 65 G HN 0.453 nan 8.290 nan 0.000 0.533 66 K N -0.601 119.749 120.400 -0.082 0.000 2.281 66 K HA 0.688 5.007 4.320 -0.001 0.000 0.242 66 K C -0.522 176.012 176.600 -0.110 0.000 0.971 66 K CA -1.220 55.001 56.287 -0.109 0.000 0.834 66 K CB 2.303 34.747 32.500 -0.094 0.000 1.181 66 K HN 0.202 nan 8.250 nan 0.000 0.435 67 L N 1.811 122.946 121.223 -0.147 0.000 2.265 67 L HA 0.244 4.583 4.340 -0.001 0.000 0.288 67 L C -1.052 175.716 176.870 -0.168 0.000 1.058 67 L CA -0.341 54.398 54.840 -0.169 0.000 0.809 67 L CB 1.081 42.989 42.059 -0.251 0.000 1.179 67 L HN 0.264 nan 8.230 nan 0.000 0.429 68 V N 7.315 127.139 119.914 -0.151 0.000 2.334 68 V HA 0.436 4.555 4.120 -0.001 0.000 0.281 68 V C 0.116 176.084 176.094 -0.210 0.000 1.016 68 V CA -0.407 61.805 62.300 -0.146 0.000 0.832 68 V CB 1.114 32.888 31.823 -0.082 0.000 0.999 68 V HN 0.585 nan 8.190 nan 0.000 0.439 69 I N 4.856 125.211 120.570 -0.357 0.000 2.362 69 I HA 0.442 4.612 4.170 -0.001 0.000 0.289 69 I C 0.264 176.144 176.117 -0.394 0.000 0.994 69 I CA -0.580 60.408 61.300 -0.519 0.000 1.158 69 I CB 1.435 38.732 38.000 -1.172 0.000 1.315 69 I HN 0.629 nan 8.210 nan 0.000 0.451 70 N N 5.155 123.794 118.700 -0.102 0.000 2.721 70 N HA -0.208 4.531 4.740 -0.001 0.000 0.249 70 N C 0.921 176.423 175.510 -0.014 0.000 1.072 70 N CA 1.339 54.385 53.050 -0.007 0.000 0.710 70 N CB -1.050 37.465 38.487 0.045 0.000 0.993 70 N HN 1.163 nan 8.380 nan 0.000 0.547 71 G N -1.575 107.205 108.800 -0.033 0.000 2.179 71 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.260 71 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.260 71 G C -0.091 174.805 174.900 -0.006 0.000 0.977 71 G CA 0.387 45.479 45.100 -0.012 0.000 0.641 71 G HN 0.598 nan 8.290 nan 0.000 0.533 72 N N 2.611 121.301 118.700 -0.017 0.000 2.426 72 N HA 0.513 5.253 4.740 -0.001 0.000 0.257 72 N C -2.442 173.069 175.510 0.002 0.000 1.002 72 N CA -1.289 51.789 53.050 0.046 0.000 0.942 72 N CB 1.956 40.578 38.487 0.225 0.000 1.112 72 N HN 0.166 nan 8.380 nan 0.000 0.499 73 P HA 0.168 nan 4.420 nan 0.000 0.276 73 P C -0.701 176.584 177.300 -0.024 0.000 1.230 73 P CA 0.098 63.179 63.100 -0.032 0.000 0.776 73 P CB 1.130 32.812 31.700 -0.030 0.000 0.888 74 I N 1.977 122.506 120.570 -0.068 0.000 2.466 74 I HA 0.209 4.379 4.170 -0.001 0.000 0.289 74 I C 0.517 176.540 176.117 -0.158 0.000 1.026 74 I CA -0.607 60.645 61.300 -0.080 0.000 1.078 74 I CB 2.047 39.994 38.000 -0.088 0.000 1.249 74 I HN 0.133 nan 8.210 nan 0.000 0.429 75 T N 6.399 120.838 114.554 -0.192 0.000 2.851 75 T HA 0.355 4.704 4.350 -0.001 0.000 0.298 75 T C 0.050 174.440 174.700 -0.517 0.000 0.977 75 T CA -0.046 61.836 62.100 -0.363 0.000 1.126 75 T CB 0.399 69.007 68.868 -0.434 0.000 0.916 75 T HN 0.161 nan 8.240 nan 0.000 0.529 76 I N 4.230 124.485 120.570 -0.525 0.000 2.354 76 I HA 0.435 4.604 4.170 -0.001 0.000 0.292 76 I C -0.401 175.414 176.117 -0.504 0.000 0.989 76 I CA -0.840 60.197 61.300 -0.439 0.000 1.188 76 I CB 0.807 38.654 38.000 -0.255 0.000 1.342 76 I HN 0.476 nan 8.210 nan 0.000 0.457 77 F N 4.251 124.124 119.950 -0.128 0.000 2.523 77 F HA 0.496 5.022 4.527 -0.002 0.000 0.329 77 F C 0.766 176.495 175.800 -0.118 0.000 1.061 77 F CA -0.664 57.242 58.000 -0.158 0.000 0.967 77 F CB 1.249 40.081 39.000 -0.280 0.000 1.218 77 F HN 0.311 nan 8.300 nan 0.000 0.480 78 Q N 1.569 121.432 119.800 0.105 0.000 2.805 78 Q HA 0.208 4.548 4.340 -0.001 0.000 0.360 78 Q C -1.087 174.893 176.000 -0.035 0.000 0.832 78 Q CA -0.245 55.566 55.803 0.013 0.000 1.020 78 Q CB 1.361 30.096 28.738 -0.005 0.000 1.444 78 Q HN 0.553 nan 8.270 nan 0.000 0.391 79 E N 0.507 120.681 120.200 -0.042 0.000 2.179 79 E HA 0.338 4.688 4.350 -0.001 0.000 0.275 79 E C 0.573 177.146 176.600 -0.044 0.000 0.945 79 E CA -0.438 55.914 56.400 -0.080 0.000 0.792 79 E CB 1.815 31.421 29.700 -0.156 0.000 1.125 79 E HN 0.199 nan 8.360 nan 0.000 0.397 80 R N 0.559 121.033 120.500 -0.043 0.000 2.173 80 R HA 0.017 4.356 4.340 -0.001 0.000 0.208 80 R C 0.336 176.685 176.300 0.082 0.000 1.035 80 R CA 0.366 56.486 56.100 0.033 0.000 1.004 80 R CB 0.360 30.669 30.300 0.015 0.000 0.917 80 R HN 0.336 nan 8.270 nan 0.000 0.462 81 D N 0.782 121.171 120.400 -0.018 0.000 2.359 81 D HA 0.112 4.752 4.640 -0.001 0.000 0.230 81 D C -1.926 174.260 176.300 -0.190 0.000 1.118 81 D CA -2.474 51.476 54.000 -0.084 0.000 0.844 81 D CB 1.732 42.486 40.800 -0.076 0.000 1.059 81 D HN -0.179 nan 8.370 nan 0.000 0.493 82 P HA -0.181 nan 4.420 nan 0.000 0.216 82 P C 1.338 178.450 177.300 -0.313 0.000 1.153 82 P CA 1.322 64.158 63.100 -0.440 0.000 0.858 82 P CB 0.131 31.253 31.700 -0.963 0.000 0.789 83 S N -1.461 114.077 115.700 -0.271 0.000 2.507 83 S HA -0.066 4.403 4.470 -0.001 0.000 0.235 83 S C 1.534 176.036 174.600 -0.163 0.000 0.988 83 S CA 0.856 58.951 58.200 -0.175 0.000 0.944 83 S CB -0.736 62.382 63.200 -0.136 0.000 0.762 83 S HN 0.085 nan 8.310 nan 0.000 0.526 84 K N 0.732 121.011 120.400 -0.201 0.000 2.374 84 K HA 0.371 4.690 4.320 -0.001 0.000 0.196 84 K C 0.148 176.532 176.600 -0.360 0.000 1.023 84 K CA -0.072 56.082 56.287 -0.221 0.000 1.103 84 K CB 0.087 32.481 32.500 -0.176 0.000 0.848 84 K HN 0.511 nan 8.250 nan 0.000 0.528 85 I N 2.108 122.388 120.570 -0.483 0.000 2.416 85 I HA 0.031 4.201 4.170 -0.001 0.000 0.288 85 I C 0.393 175.948 176.117 -0.937 0.000 1.051 85 I CA -0.344 60.387 61.300 -0.947 0.000 1.375 85 I CB 0.509 37.740 38.000 -1.283 0.000 1.407 85 I HN -0.381 nan 8.210 nan 0.000 0.516 86 K N 6.236 125.990 120.400 -1.077 0.000 3.006 86 K HA 0.093 4.412 4.320 -0.001 0.000 0.265 86 K C 0.310 176.710 176.600 -0.333 0.000 1.279 86 K CA 0.094 56.046 56.287 -0.559 0.000 1.229 86 K CB -0.462 31.833 32.500 -0.342 0.000 1.555 86 K HN 0.536 nan 8.250 nan 0.000 0.300 87 W N -0.091 121.118 121.300 -0.151 0.000 2.318 87 W HA -0.218 4.441 4.660 -0.001 0.000 0.313 87 W C 2.210 178.767 176.519 0.064 0.000 1.221 87 W CA 1.071 58.433 57.345 0.029 0.000 1.266 87 W CB -0.364 29.113 29.460 0.030 0.000 1.150 87 W HN 0.522 nan 8.180 nan 0.000 0.496 88 G N 0.444 109.404 108.800 0.266 0.000 2.476 88 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.218 88 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.218 88 G C 1.100 176.081 174.900 0.135 0.000 1.164 88 G CA 1.622 46.820 45.100 0.164 0.000 0.768 88 G HN 0.166 nan 8.290 nan 0.000 0.560 89 D N 0.936 121.408 120.400 0.120 0.000 2.218 89 D HA -0.020 4.619 4.640 -0.001 0.000 0.204 89 D C 2.609 178.996 176.300 0.145 0.000 0.976 89 D CA 1.121 55.187 54.000 0.110 0.000 0.853 89 D CB -0.226 40.631 40.800 0.095 0.000 0.939 89 D HN 0.372 nan 8.370 nan 0.000 0.481 90 A N -0.209 122.749 122.820 0.230 0.000 2.169 90 A HA 0.379 4.698 4.320 -0.001 0.000 0.212 90 A C 1.825 179.503 177.584 0.157 0.000 1.153 90 A CA 1.108 53.276 52.037 0.219 0.000 0.756 90 A CB -0.068 19.154 19.000 0.369 0.000 0.813 90 A HN 0.247 nan 8.150 nan 0.000 0.471 91 G N -1.872 107.017 108.800 0.148 0.000 2.143 91 G HA2 0.074 4.033 3.960 -0.001 0.000 0.249 91 G HA3 0.074 4.033 3.960 -0.001 0.000 0.249 91 G C 0.353 175.298 174.900 0.076 0.000 0.981 91 G CA 0.266 45.419 45.100 0.088 0.000 0.665 91 G HN 1.592 nan 8.290 nan 0.000 0.528 92 A N -0.058 122.852 122.820 0.150 0.000 2.396 92 A HA 0.679 4.998 4.320 -0.001 0.000 0.279 92 A C 1.054 178.642 177.584 0.007 0.000 1.165 92 A CA 0.830 52.914 52.037 0.078 0.000 0.824 92 A CB 0.239 19.344 19.000 0.176 0.000 1.100 92 A HN 0.531 nan 8.150 nan 0.000 0.516 93 E N 1.553 121.707 120.200 -0.077 0.000 2.060 93 E HA -0.009 4.340 4.350 -0.001 0.000 0.189 93 E C -0.538 176.101 176.600 0.064 0.000 0.974 93 E CA 0.825 57.184 56.400 -0.069 0.000 0.808 93 E CB 0.030 29.587 29.700 -0.238 0.000 0.768 93 E HN 0.757 nan 8.360 nan 0.000 0.453 94 Y N 0.219 120.416 120.300 -0.172 0.000 2.420 94 Y HA 0.435 4.985 4.550 -0.000 0.000 0.334 94 Y C -0.060 175.620 175.900 -0.367 0.000 1.094 94 Y CA -1.792 56.176 58.100 -0.219 0.000 1.126 94 Y CB 1.382 39.735 38.460 -0.178 0.000 1.217 94 Y HN -0.288 nan 8.280 nan 0.000 0.462 95 V N 3.554 123.293 119.914 -0.292 0.000 2.487 95 V HA 0.358 4.478 4.120 -0.001 0.000 0.298 95 V C -0.580 175.294 176.094 -0.367 0.000 1.028 95 V CA -1.030 60.910 62.300 -0.599 0.000 0.860 95 V CB 1.932 33.097 31.823 -1.097 0.000 0.991 95 V HN 0.496 nan 8.190 nan 0.000 0.427 96 V N 4.045 123.798 119.914 -0.270 0.000 2.408 96 V HA 0.273 4.393 4.120 -0.001 0.000 0.267 96 V C 0.312 176.363 176.094 -0.071 0.000 1.047 96 V CA -0.351 61.881 62.300 -0.113 0.000 0.937 96 V CB 1.342 33.144 31.823 -0.036 0.000 0.999 96 V HN 0.916 nan 8.190 nan 0.000 0.472 97 E N 4.290 124.487 120.200 -0.004 0.000 1.936 97 E HA 0.212 4.562 4.350 -0.001 0.000 0.267 97 E C 0.506 177.215 176.600 0.182 0.000 1.076 97 E CA -0.202 56.275 56.400 0.127 0.000 0.870 97 E CB 0.365 30.188 29.700 0.205 0.000 1.093 97 E HN 0.657 nan 8.360 nan 0.000 0.411 98 S N 1.443 117.260 115.700 0.195 0.000 2.581 98 S HA 0.059 4.528 4.470 -0.001 0.000 0.245 98 S C 1.000 175.711 174.600 0.186 0.000 1.115 98 S CA -0.007 58.301 58.200 0.181 0.000 1.093 98 S CB -0.014 63.287 63.200 0.168 0.000 0.853 98 S HN 0.423 nan 8.310 nan 0.000 0.479 99 T N -2.685 111.998 114.554 0.214 0.000 3.051 99 T HA 0.421 4.770 4.350 -0.001 0.000 0.255 99 T C 1.770 176.505 174.700 0.059 0.000 1.085 99 T CA 0.863 63.067 62.100 0.173 0.000 1.109 99 T CB -0.466 68.542 68.868 0.234 0.000 0.921 99 T HN 1.288 nan 8.240 nan 0.000 0.488 100 G N 0.824 109.654 108.800 0.049 0.000 2.179 100 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 100 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 100 G C 0.763 175.611 174.900 -0.086 0.000 0.977 100 G CA 0.608 45.706 45.100 -0.004 0.000 0.641 100 G HN 1.546 nan 8.290 nan 0.000 0.533 101 V N -3.882 115.894 119.914 -0.229 0.000 3.432 101 V HA 0.716 4.835 4.120 -0.001 0.000 0.298 101 V C 0.391 176.135 176.094 -0.583 0.000 1.464 101 V CA -0.029 62.007 62.300 -0.439 0.000 1.046 101 V CB -0.313 31.148 31.823 -0.603 0.000 0.887 101 V HN 0.378 nan 8.190 nan 0.000 0.441 102 F N 1.666 121.675 119.950 0.100 0.000 2.564 102 F HA 0.449 4.975 4.527 -0.001 0.000 0.329 102 F C 1.419 177.275 175.800 0.095 0.000 1.458 102 F CA -0.157 57.900 58.000 0.094 0.000 1.117 102 F CB 0.638 39.710 39.000 0.121 0.000 1.383 102 F HN 0.114 nan 8.300 nan 0.000 0.571 103 T N -3.954 110.707 114.554 0.177 0.000 3.081 103 T HA 0.073 4.422 4.350 -0.001 0.000 0.250 103 T C 0.880 175.648 174.700 0.113 0.000 1.100 103 T CA 0.423 62.603 62.100 0.133 0.000 1.038 103 T CB -0.375 68.540 68.868 0.077 0.000 0.962 103 T HN 0.295 nan 8.240 nan 0.000 0.516 104 T N -0.691 113.934 114.554 0.119 0.000 2.918 104 T HA 0.484 4.834 4.350 -0.001 0.000 0.283 104 T C 1.469 176.223 174.700 0.091 0.000 1.001 104 T CA -1.019 61.133 62.100 0.088 0.000 1.041 104 T CB 1.154 70.067 68.868 0.075 0.000 1.028 104 T HN -0.150 nan 8.240 nan 0.000 0.511 105 M N 0.402 120.043 119.600 0.068 0.000 2.106 105 M HA -0.123 4.356 4.480 -0.001 0.000 0.259 105 M C 2.238 178.572 176.300 0.057 0.000 1.068 105 M CA 1.931 57.268 55.300 0.062 0.000 1.100 105 M CB -1.233 31.395 32.600 0.046 0.000 1.351 105 M HN 0.968 nan 8.290 nan 0.000 0.404 106 E N 0.510 120.741 120.200 0.051 0.000 2.031 106 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 106 E C 1.991 178.613 176.600 0.038 0.000 0.994 106 E CA 1.379 57.803 56.400 0.040 0.000 0.800 106 E CB 0.158 29.881 29.700 0.039 0.000 0.752 106 E HN 0.450 nan 8.360 nan 0.000 0.447 107 K N -0.083 120.363 120.400 0.076 0.000 2.057 107 K HA -0.064 4.255 4.320 -0.001 0.000 0.206 107 K C 2.161 178.772 176.600 0.019 0.000 1.050 107 K CA 0.978 57.320 56.287 0.092 0.000 0.935 107 K CB -0.103 32.561 32.500 0.274 0.000 0.715 107 K HN 0.123 nan 8.250 nan 0.000 0.439 108 A N 1.172 124.055 122.820 0.105 0.000 1.969 108 A HA -0.062 4.258 4.320 -0.001 0.000 0.218 108 A C 2.314 179.946 177.584 0.080 0.000 1.169 108 A CA 1.665 53.785 52.037 0.137 0.000 0.635 108 A CB -0.960 18.149 19.000 0.182 0.000 0.810 108 A HN 0.424 nan 8.150 nan 0.000 0.445 109 G N -0.670 108.154 108.800 0.039 0.000 2.535 109 G HA2 0.072 4.031 3.960 -0.001 0.000 0.218 109 G HA3 0.072 4.031 3.960 -0.001 0.000 0.218 109 G C 1.506 176.398 174.900 -0.014 0.000 1.122 109 G CA 1.091 46.209 45.100 0.030 0.000 0.769 109 G HN 0.740 nan 8.290 nan 0.000 0.549 110 A N 0.554 123.302 122.820 -0.119 0.000 1.978 110 A HA -0.123 4.196 4.320 -0.001 0.000 0.220 110 A C 2.083 179.586 177.584 -0.136 0.000 1.170 110 A CA 1.513 53.437 52.037 -0.188 0.000 0.636 110 A CB -0.627 18.161 19.000 -0.353 0.000 0.810 110 A HN 0.466 nan 8.150 nan 0.000 0.448 111 H N -0.101 119.002 119.070 0.054 0.000 2.456 111 H HA -0.046 4.509 4.556 -0.001 0.000 0.296 111 H C 1.910 177.337 175.328 0.164 0.000 1.079 111 H CA 1.491 57.653 56.048 0.189 0.000 1.322 111 H CB -0.278 29.541 29.762 0.096 0.000 1.388 111 H HN 0.480 nan 8.280 nan 0.000 0.538 112 L N 0.468 121.793 121.223 0.170 0.000 2.201 112 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 112 L C 2.441 179.368 176.870 0.095 0.000 1.105 112 L CA 0.906 55.816 54.840 0.116 0.000 0.775 112 L CB -0.374 41.728 42.059 0.072 0.000 0.913 112 L HN 0.234 nan 8.230 nan 0.000 0.440 113 Q N 0.056 119.895 119.800 0.065 0.000 2.167 113 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 113 Q C 2.207 178.231 176.000 0.040 0.000 0.970 113 Q CA 1.330 57.151 55.803 0.030 0.000 0.855 113 Q CB -0.319 28.412 28.738 -0.011 0.000 0.911 113 Q HN 0.593 nan 8.270 nan 0.000 0.438 114 G N -0.566 108.288 108.800 0.089 0.000 2.920 114 G HA2 0.189 4.149 3.960 -0.001 0.000 0.208 114 G HA3 0.189 4.149 3.960 -0.001 0.000 0.208 114 G C 0.864 175.846 174.900 0.137 0.000 1.159 114 G CA 0.457 45.598 45.100 0.069 0.000 0.784 114 G HN 0.491 nan 8.290 nan 0.000 0.535 115 G N -1.522 107.375 108.800 0.161 0.000 2.229 115 G HA2 0.178 4.138 3.960 -0.001 0.000 0.189 115 G HA3 0.178 4.138 3.960 -0.001 0.000 0.189 115 G C 0.551 175.545 174.900 0.156 0.000 1.000 115 G CA 0.129 45.315 45.100 0.144 0.000 0.663 115 G HN 1.180 nan 8.290 nan 0.000 0.493 116 A N 0.249 123.181 122.820 0.188 0.000 2.425 116 A HA 0.652 4.972 4.320 -0.001 0.000 0.242 116 A C 1.380 179.008 177.584 0.073 0.000 1.077 116 A CA 0.901 52.982 52.037 0.073 0.000 0.781 116 A CB 0.477 19.425 19.000 -0.087 0.000 1.020 116 A HN 0.135 nan 8.150 nan 0.000 0.494 117 K N 0.507 120.954 120.400 0.079 0.000 2.313 117 K HA 0.151 4.471 4.320 -0.001 0.000 0.197 117 K C 0.417 177.068 176.600 0.086 0.000 1.061 117 K CA 0.914 57.260 56.287 0.098 0.000 0.980 117 K CB 0.249 32.827 32.500 0.130 0.000 0.888 117 K HN 0.734 nan 8.250 nan 0.000 0.502 118 R N 0.000 120.543 120.500 0.070 0.000 2.707 118 R HA 0.525 4.864 4.340 -0.001 0.000 0.272 118 R C -1.246 174.987 176.300 -0.112 0.000 1.011 118 R CA -0.706 55.362 56.100 -0.054 0.000 0.893 118 R CB 2.488 32.631 30.300 -0.261 0.000 1.233 118 R HN -0.255 nan 8.270 nan 0.000 0.464 119 V N 2.794 122.645 119.914 -0.104 0.000 2.588 119 V HA 0.481 4.600 4.120 -0.001 0.000 0.304 119 V C -0.873 175.170 176.094 -0.086 0.000 1.042 119 V CA -0.786 61.456 62.300 -0.096 0.000 0.877 119 V CB 1.986 33.820 31.823 0.018 0.000 0.996 119 V HN 0.519 nan 8.190 nan 0.000 0.425 120 I N 5.405 125.914 120.570 -0.103 0.000 2.390 120 I HA 0.428 4.598 4.170 -0.001 0.000 0.283 120 I C -0.040 176.087 176.117 0.016 0.000 1.016 120 I CA -0.010 61.254 61.300 -0.060 0.000 1.151 120 I CB 1.311 39.242 38.000 -0.116 0.000 1.293 120 I HN 0.411 nan 8.210 nan 0.000 0.458 121 I N 4.941 125.555 120.570 0.072 0.000 2.452 121 I HA 0.063 4.232 4.170 -0.001 0.000 0.287 121 I C 1.110 177.318 176.117 0.152 0.000 1.079 121 I CA 0.020 61.392 61.300 0.119 0.000 1.387 121 I CB 0.838 38.915 38.000 0.127 0.000 1.404 121 I HN 0.693 nan 8.210 nan 0.000 0.522 122 S N 5.202 121.012 115.700 0.183 0.000 2.871 122 S HA 0.561 5.031 4.470 -0.001 0.000 0.254 122 S C 0.164 174.917 174.600 0.256 0.000 1.088 122 S CA -0.225 58.159 58.200 0.307 0.000 1.166 122 S CB -0.325 63.056 63.200 0.302 0.000 0.826 122 S HN 0.760 nan 8.310 nan 0.000 0.471 123 A N 0.616 123.550 122.820 0.190 0.000 2.566 123 A HA 0.757 5.076 4.320 -0.001 0.000 0.290 123 A C -3.321 174.316 177.584 0.089 0.000 1.071 123 A CA -1.605 50.483 52.037 0.084 0.000 0.658 123 A CB 0.118 19.139 19.000 0.035 0.000 1.285 123 A HN 0.289 nan 8.150 nan 0.000 0.427 124 P HA 0.317 nan 4.420 nan 0.000 0.269 124 P C -0.347 176.975 177.300 0.037 0.000 1.217 124 P CA 0.220 63.342 63.100 0.037 0.000 0.783 124 P CB 0.852 32.558 31.700 0.010 0.000 0.898 125 S N 0.565 116.282 115.700 0.028 0.000 2.536 125 S HA 0.584 5.053 4.470 -0.001 0.000 0.287 125 S C 0.932 175.540 174.600 0.014 0.000 1.101 125 S CA -0.221 57.998 58.200 0.032 0.000 0.950 125 S CB 1.050 64.277 63.200 0.046 0.000 1.056 125 S HN 0.346 nan 8.310 nan 0.000 0.481 126 A N 2.532 125.361 122.820 0.016 0.000 1.969 126 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 126 A C 1.199 178.785 177.584 0.003 0.000 1.169 126 A CA 2.041 54.082 52.037 0.006 0.000 0.635 126 A CB -0.433 18.573 19.000 0.010 0.000 0.810 126 A HN 0.917 nan 8.150 nan 0.000 0.445 127 D N -2.309 118.097 120.400 0.011 0.000 2.453 127 D HA 0.345 4.984 4.640 -0.001 0.000 0.256 127 D C 0.530 176.835 176.300 0.008 0.000 1.152 127 D CA 0.419 54.423 54.000 0.007 0.000 0.818 127 D CB -0.715 40.093 40.800 0.013 0.000 1.259 127 D HN 0.303 nan 8.370 nan 0.000 0.531 128 A N 1.470 124.302 122.820 0.020 0.000 2.401 128 A HA 0.531 4.851 4.320 -0.001 0.000 0.259 128 A C -2.387 175.192 177.584 -0.007 0.000 1.103 128 A CA -1.009 51.047 52.037 0.031 0.000 0.789 128 A CB -0.080 18.957 19.000 0.061 0.000 1.035 128 A HN -0.049 nan 8.150 nan 0.000 0.491 129 P HA 0.072 nan 4.420 nan 0.000 0.262 129 P C -0.410 176.706 177.300 -0.306 0.000 1.182 129 P CA 0.846 63.845 63.100 -0.168 0.000 0.761 129 P CB 0.284 31.947 31.700 -0.062 0.000 0.795 130 M N 3.432 122.764 119.600 -0.448 0.000 2.363 130 M HA 0.488 4.968 4.480 -0.001 0.000 0.343 130 M C -0.514 175.386 176.300 -0.666 0.000 1.165 130 M CA -0.179 54.909 55.300 -0.354 0.000 1.046 130 M CB 0.905 33.413 32.600 -0.153 0.000 1.648 130 M HN 0.187 nan 8.290 nan 0.000 0.452 131 F N 0.655 120.631 119.950 0.042 0.000 2.576 131 F HA 0.688 5.214 4.527 -0.001 0.000 0.313 131 F C -0.539 175.273 175.800 0.021 0.000 1.078 131 F CA -0.957 57.066 58.000 0.038 0.000 0.921 131 F CB 1.885 40.913 39.000 0.046 0.000 1.232 131 F HN 0.126 nan 8.300 nan 0.000 0.459 132 V N 3.925 123.970 119.914 0.218 0.000 2.482 132 V HA 0.299 4.418 4.120 -0.001 0.000 0.295 132 V C -0.219 175.947 176.094 0.119 0.000 1.026 132 V CA -0.911 61.460 62.300 0.118 0.000 0.856 132 V CB 1.679 33.550 31.823 0.080 0.000 1.001 132 V HN 0.614 nan 8.190 nan 0.000 0.424 133 M N 3.299 122.907 119.600 0.014 0.000 2.260 133 M HA 0.217 4.697 4.480 -0.001 0.000 0.348 133 M C 1.471 177.783 176.300 0.020 0.000 1.342 133 M CA 1.502 56.738 55.300 -0.107 0.000 1.040 133 M CB -0.463 31.988 32.600 -0.249 0.000 1.810 133 M HN 1.113 nan 8.290 nan 0.000 0.453 134 G N 2.663 111.576 108.800 0.188 0.000 2.225 134 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.254 134 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.254 134 G C 0.514 175.504 174.900 0.149 0.000 0.988 134 G CA 0.323 45.525 45.100 0.171 0.000 0.625 134 G HN 0.545 nan 8.290 nan 0.000 0.527 135 V N 0.485 120.495 119.914 0.160 0.000 2.948 135 V HA 0.244 4.363 4.120 -0.001 0.000 0.234 135 V C 1.493 177.622 176.094 0.059 0.000 1.205 135 V CA 1.715 64.066 62.300 0.084 0.000 1.234 135 V CB 0.383 32.247 31.823 0.067 0.000 1.020 135 V HN 0.701 nan 8.190 nan 0.000 0.491 136 N N 0.113 118.874 118.700 0.102 0.000 2.193 136 N HA -0.002 4.738 4.740 -0.001 0.000 0.236 136 N C 1.077 176.682 175.510 0.159 0.000 1.347 136 N CA 0.533 53.637 53.050 0.090 0.000 0.812 136 N CB -0.735 37.824 38.487 0.119 0.000 1.297 136 N HN 0.686 nan 8.380 nan 0.000 0.499 137 H N -0.116 118.989 119.070 0.058 0.000 2.489 137 H HA 0.147 4.703 4.556 -0.001 0.000 0.295 137 H C 0.956 176.176 175.328 -0.180 0.000 1.082 137 H CA 1.341 57.319 56.048 -0.117 0.000 1.295 137 H CB 0.104 29.656 29.762 -0.349 0.000 1.380 137 H HN 0.069 nan 8.280 nan 0.000 0.548 138 E N 0.783 120.631 120.200 -0.587 0.000 2.338 138 E HA -0.090 4.260 4.350 -0.001 0.000 0.197 138 E C 1.523 178.127 176.600 0.007 0.000 1.007 138 E CA 0.508 56.759 56.400 -0.248 0.000 0.849 138 E CB 0.031 29.565 29.700 -0.277 0.000 0.774 138 E HN 0.399 nan 8.360 nan 0.000 0.506 139 K N 0.074 120.518 120.400 0.073 0.000 2.365 139 K HA -0.048 4.272 4.320 -0.001 0.000 0.199 139 K C 0.502 177.223 176.600 0.201 0.000 1.045 139 K CA -0.011 56.383 56.287 0.177 0.000 0.962 139 K CB -0.463 32.211 32.500 0.289 0.000 0.759 139 K HN 0.104 nan 8.250 nan 0.000 0.469 140 Y N 1.428 121.679 120.300 -0.081 0.000 2.480 140 Y HA 0.121 4.670 4.550 -0.001 0.000 0.338 140 Y C -0.239 175.613 175.900 -0.081 0.000 1.220 140 Y CA -0.420 57.502 58.100 -0.296 0.000 1.430 140 Y CB 0.406 38.469 38.460 -0.661 0.000 1.311 140 Y HN 0.222 nan 8.280 nan 0.000 0.575 141 D N 1.678 121.390 120.400 -1.146 0.000 2.599 141 D HA 0.203 4.842 4.640 -0.001 0.000 0.252 141 D C -0.423 175.293 176.300 -0.973 0.000 1.232 141 D CA -0.785 52.729 54.000 -0.809 0.000 0.819 141 D CB 0.575 41.183 40.800 -0.321 0.000 1.401 141 D HN 0.400 nan 8.370 nan 0.000 0.429 142 N N -0.248 118.169 118.700 -0.472 0.000 2.417 142 N HA -0.143 4.596 4.740 -0.001 0.000 0.187 142 N C 1.397 176.809 175.510 -0.164 0.000 1.027 142 N CA 1.349 54.257 53.050 -0.236 0.000 0.891 142 N CB -0.337 38.098 38.487 -0.086 0.000 0.956 142 N HN 0.582 nan 8.380 nan 0.000 0.442 143 S N -0.445 115.146 115.700 -0.182 0.000 2.561 143 S HA 0.047 4.516 4.470 -0.001 0.000 0.225 143 S C 0.658 175.218 174.600 -0.067 0.000 0.977 143 S CA -0.045 58.099 58.200 -0.094 0.000 0.926 143 S CB -0.248 62.906 63.200 -0.076 0.000 0.769 143 S HN 0.169 nan 8.310 nan 0.000 0.533 144 L N 1.811 122.969 121.223 -0.109 0.000 2.259 144 L HA 0.418 4.758 4.340 -0.001 0.000 0.288 144 L C 0.973 177.890 176.870 0.078 0.000 1.051 144 L CA -0.421 54.427 54.840 0.012 0.000 0.824 144 L CB 1.013 43.117 42.059 0.074 0.000 1.206 144 L HN 0.115 nan 8.230 nan 0.000 0.429 145 K N 3.437 123.874 120.400 0.062 0.000 2.356 145 K HA 0.322 4.641 4.320 -0.001 0.000 0.195 145 K C 0.091 176.719 176.600 0.047 0.000 1.037 145 K CA 0.603 56.921 56.287 0.051 0.000 1.014 145 K CB 0.606 33.130 32.500 0.041 0.000 0.815 145 K HN 0.481 nan 8.250 nan 0.000 0.507 146 I N 2.440 123.055 120.570 0.075 0.000 2.468 146 I HA 0.341 4.511 4.170 -0.001 0.000 0.285 146 I C -0.489 175.701 176.117 0.121 0.000 1.039 146 I CA -0.898 60.448 61.300 0.077 0.000 1.074 146 I CB 1.587 39.632 38.000 0.075 0.000 1.228 146 I HN -0.026 nan 8.210 nan 0.000 0.436 147 I N 1.821 122.468 120.570 0.128 0.000 3.145 147 I HA 0.778 4.948 4.170 -0.001 0.000 0.313 147 I C -0.769 175.440 176.117 0.155 0.000 1.122 147 I CA -0.656 60.770 61.300 0.211 0.000 0.987 147 I CB 2.411 40.643 38.000 0.388 0.000 1.236 147 I HN 0.457 nan 8.210 nan 0.000 0.453 148 S N 1.255 117.059 115.700 0.173 0.000 2.513 148 S HA 0.404 4.873 4.470 -0.001 0.000 0.299 148 S C -0.226 174.473 174.600 0.165 0.000 1.087 148 S CA -0.592 57.688 58.200 0.134 0.000 1.012 148 S CB 1.424 64.675 63.200 0.085 0.000 1.044 148 S HN 0.784 nan 8.310 nan 0.000 0.485 149 N N 2.756 121.551 118.700 0.159 0.000 2.276 149 N HA 0.451 5.191 4.740 -0.001 0.000 0.212 149 N C 0.505 176.151 175.510 0.226 0.000 1.127 149 N CA 0.761 53.890 53.050 0.131 0.000 0.834 149 N CB -0.087 38.377 38.487 -0.039 0.000 1.014 149 N HN 1.032 nan 8.380 nan 0.000 0.491 150 A N -0.750 122.191 122.820 0.203 0.000 6.086 150 A HA -0.159 4.161 4.320 -0.001 0.000 0.252 150 A C 0.252 177.980 177.584 0.239 0.000 2.197 150 A CA 0.578 52.720 52.037 0.176 0.000 0.706 150 A CB -2.088 16.993 19.000 0.135 0.000 1.023 150 A HN 0.816 nan 8.150 nan 0.000 0.358 151 S N -1.570 114.214 115.700 0.139 0.000 2.704 151 S HA 0.547 5.016 4.470 -0.001 0.000 0.305 151 S C 1.407 176.029 174.600 0.036 0.000 1.107 151 S CA 0.228 58.417 58.200 -0.017 0.000 0.993 151 S CB 0.995 64.180 63.200 -0.026 0.000 1.110 151 S HN 2.395 nan 8.310 nan 0.000 0.534 152 C N -0.013 119.220 119.300 -0.111 0.000 2.429 152 C HA -0.020 4.439 4.460 -0.001 0.000 0.277 152 C C 2.535 177.559 174.990 0.055 0.000 1.262 152 C CA 1.302 60.409 59.018 0.148 0.000 1.733 152 C CB -2.307 25.599 27.740 0.276 0.000 2.010 152 C HN 0.903 nan 8.230 nan 0.000 0.483 153 T N 1.231 115.813 114.554 0.047 0.000 2.746 153 T HA -0.132 4.218 4.350 -0.001 0.000 0.267 153 T C 1.848 176.431 174.700 -0.195 0.000 1.039 153 T CA 2.359 64.349 62.100 -0.183 0.000 1.142 153 T CB -0.688 68.214 68.868 0.056 0.000 0.866 153 T HN 0.699 nan 8.240 nan 0.000 0.444 154 T N 2.253 116.770 114.554 -0.060 0.000 2.867 154 T HA -0.048 4.301 4.350 -0.001 0.000 0.268 154 T C 1.949 176.630 174.700 -0.031 0.000 1.057 154 T CA 0.686 62.764 62.100 -0.036 0.000 1.136 154 T CB -0.273 68.599 68.868 0.007 0.000 0.874 154 T HN 0.372 nan 8.240 nan 0.000 0.466 155 N N 0.364 119.069 118.700 0.008 0.000 2.381 155 N HA -0.062 4.677 4.740 -0.001 0.000 0.182 155 N C 2.019 177.501 175.510 -0.046 0.000 1.025 155 N CA 0.591 53.660 53.050 0.032 0.000 0.888 155 N CB -0.180 38.394 38.487 0.145 0.000 0.965 155 N HN 0.394 nan 8.380 nan 0.000 0.438 156 C N 0.016 119.192 119.300 -0.207 0.000 2.538 156 C HA 0.128 4.588 4.460 -0.001 0.000 0.281 156 C C 2.595 177.490 174.990 -0.158 0.000 1.320 156 C CA -0.026 58.825 59.018 -0.278 0.000 1.714 156 C CB -1.000 26.253 27.740 -0.812 0.000 2.095 156 C HN 0.307 nan 8.230 nan 0.000 0.497 157 L N 2.290 123.416 121.223 -0.162 0.000 2.044 157 L HA 0.185 4.524 4.340 -0.001 0.000 0.205 157 L C 2.683 179.533 176.870 -0.033 0.000 1.075 157 L CA 2.529 57.320 54.840 -0.081 0.000 0.747 157 L CB -1.191 40.822 42.059 -0.076 0.000 0.903 157 L HN 0.376 nan 8.230 nan 0.000 0.435 158 A N 0.227 123.030 122.820 -0.028 0.000 1.884 158 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 158 A C 0.144 177.735 177.584 0.011 0.000 1.197 158 A CA 2.329 54.362 52.037 -0.005 0.000 0.637 158 A CB -2.166 16.836 19.000 0.004 0.000 0.827 158 A HN 0.447 nan 8.150 nan 0.000 0.450 159 P HA -0.127 nan 4.420 nan 0.000 0.215 159 P C 1.687 179.002 177.300 0.026 0.000 1.153 159 P CA 0.968 64.086 63.100 0.030 0.000 0.853 159 P CB -0.064 31.662 31.700 0.043 0.000 0.788 160 L N -0.112 121.128 121.223 0.028 0.000 2.005 160 L HA -0.051 4.289 4.340 -0.001 0.000 0.207 160 L C 2.240 179.127 176.870 0.030 0.000 1.072 160 L CA 2.109 56.968 54.840 0.032 0.000 0.744 160 L CB -1.639 40.459 42.059 0.065 0.000 0.895 160 L HN -0.124 nan 8.230 nan 0.000 0.433 161 A N -0.400 122.439 122.820 0.031 0.000 1.940 161 A HA -0.298 4.021 4.320 -0.001 0.000 0.219 161 A C 2.448 180.070 177.584 0.063 0.000 1.176 161 A CA 2.110 54.172 52.037 0.042 0.000 0.631 161 A CB -0.705 18.303 19.000 0.013 0.000 0.814 161 A HN 0.574 nan 8.150 nan 0.000 0.446 162 K N -0.280 120.146 120.400 0.044 0.000 2.026 162 K HA -0.109 4.211 4.320 -0.001 0.000 0.208 162 K C 1.761 178.380 176.600 0.031 0.000 1.048 162 K CA 1.798 58.116 56.287 0.052 0.000 0.929 162 K CB -0.311 32.208 32.500 0.031 0.000 0.713 162 K HN 0.215 nan 8.250 nan 0.000 0.439 163 V N 1.806 121.718 119.914 -0.004 0.000 2.358 163 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 163 V C 2.402 178.455 176.094 -0.069 0.000 1.047 163 V CA 1.310 63.575 62.300 -0.058 0.000 1.035 163 V CB -0.392 31.383 31.823 -0.079 0.000 0.658 163 V HN 0.347 nan 8.190 nan 0.000 0.452 164 I N 0.045 120.626 120.570 0.017 0.000 2.202 164 I HA -0.211 3.958 4.170 -0.001 0.000 0.242 164 I C 2.445 178.630 176.117 0.114 0.000 1.091 164 I CA 2.076 63.447 61.300 0.118 0.000 1.368 164 I CB -1.436 36.660 38.000 0.159 0.000 1.058 164 I HN 0.426 nan 8.210 nan 0.000 0.410 165 H N 1.532 120.608 119.070 0.010 0.000 2.357 165 H HA -0.139 4.416 4.556 -0.001 0.000 0.301 165 H C 1.725 177.020 175.328 -0.054 0.000 1.082 165 H CA 1.828 57.878 56.048 0.003 0.000 1.342 165 H CB -0.040 29.725 29.762 0.005 0.000 1.389 165 H HN 0.191 nan 8.280 nan 0.000 0.511 166 D N -0.365 119.947 120.400 -0.147 0.000 2.178 166 D HA -0.138 4.502 4.640 -0.001 0.000 0.201 166 D C 1.580 177.689 176.300 -0.318 0.000 0.980 166 D CA 0.930 54.791 54.000 -0.231 0.000 0.842 166 D CB -0.060 40.656 40.800 -0.141 0.000 0.948 166 D HN 0.500 nan 8.370 nan 0.000 0.472 167 N N -0.929 117.511 118.700 -0.434 0.000 2.368 167 N HA 0.006 4.745 4.740 -0.001 0.000 0.178 167 N C 1.047 176.059 175.510 -0.831 0.000 1.021 167 N CA 0.557 53.155 53.050 -0.753 0.000 0.875 167 N CB 0.205 37.972 38.487 -1.199 0.000 1.020 167 N HN 0.189 nan 8.380 nan 0.000 0.433 168 F N -0.106 119.794 119.950 -0.083 0.000 2.752 168 F HA 0.388 4.915 4.527 -0.001 0.000 0.310 168 F C 0.999 176.777 175.800 -0.038 0.000 1.097 168 F CA -0.154 57.811 58.000 -0.058 0.000 1.238 168 F CB 0.118 39.090 39.000 -0.046 0.000 1.061 168 F HN -0.127 nan 8.300 nan 0.000 0.591 169 G N 2.298 111.128 108.800 0.049 0.000 3.396 169 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.682 169 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.682 169 G C -0.679 174.393 174.900 0.287 0.000 0.924 169 G CA -0.842 44.297 45.100 0.065 0.000 0.770 169 G HN 0.214 nan 8.290 nan 0.000 0.484 170 I N 3.188 124.057 120.570 0.497 0.000 2.301 170 I HA 0.146 4.315 4.170 -0.001 0.000 0.292 170 I C 1.744 177.974 176.117 0.187 0.000 1.046 170 I CA -0.815 60.645 61.300 0.266 0.000 1.282 170 I CB 1.302 39.402 38.000 0.166 0.000 1.409 170 I HN 0.337 nan 8.210 nan 0.000 0.484 171 V N 5.691 125.700 119.914 0.158 0.000 2.407 171 V HA -0.088 4.031 4.120 -0.001 0.000 0.245 171 V C 0.648 176.790 176.094 0.080 0.000 1.041 171 V CA 1.400 63.770 62.300 0.115 0.000 1.040 171 V CB -0.671 31.218 31.823 0.110 0.000 0.671 171 V HN 0.919 nan 8.190 nan 0.000 0.455 172 E N -1.402 118.853 120.200 0.092 0.000 2.388 172 E HA 0.604 4.953 4.350 -0.001 0.000 0.280 172 E C -0.639 176.018 176.600 0.094 0.000 1.019 172 E CA -0.534 55.909 56.400 0.073 0.000 0.806 172 E CB 1.832 31.572 29.700 0.066 0.000 1.246 172 E HN 0.144 nan 8.360 nan 0.000 0.443 173 G N 1.206 110.047 108.800 0.067 0.000 2.733 173 G HA2 0.577 4.537 3.960 -0.001 0.000 0.297 173 G HA3 0.577 4.537 3.960 -0.001 0.000 0.297 173 G C -1.598 173.330 174.900 0.047 0.000 1.422 173 G CA -0.829 44.312 45.100 0.069 0.000 0.942 173 G HN 0.351 nan 8.290 nan 0.000 0.510 174 L N 2.114 123.367 121.223 0.049 0.000 2.381 174 L HA 0.644 4.983 4.340 -0.001 0.000 0.274 174 L C -0.040 176.840 176.870 0.017 0.000 0.988 174 L CA -0.729 54.130 54.840 0.032 0.000 0.824 174 L CB 2.264 44.352 42.059 0.049 0.000 1.263 174 L HN 0.496 nan 8.230 nan 0.000 0.410 175 M N 2.477 122.080 119.600 0.005 0.000 2.528 175 M HA 0.563 5.042 4.480 -0.001 0.000 0.321 175 M C -1.331 174.970 176.300 0.003 0.000 1.153 175 M CA -0.061 55.239 55.300 0.001 0.000 0.951 175 M CB 2.176 34.771 32.600 -0.007 0.000 1.705 175 M HN 0.501 nan 8.290 nan 0.000 0.451 176 T N 2.207 116.772 114.554 0.019 0.000 2.848 176 T HA 0.421 4.770 4.350 -0.001 0.000 0.285 176 T C -0.980 173.761 174.700 0.068 0.000 0.995 176 T CA -0.377 61.750 62.100 0.045 0.000 0.970 176 T CB 1.682 70.619 68.868 0.114 0.000 0.976 176 T HN 0.723 nan 8.240 nan 0.000 0.441 177 T N 2.431 117.043 114.554 0.096 0.000 2.792 177 T HA 0.546 4.896 4.350 -0.001 0.000 0.280 177 T C -0.691 174.125 174.700 0.194 0.000 0.990 177 T CA -0.488 61.703 62.100 0.152 0.000 0.960 177 T CB 0.583 69.594 68.868 0.239 0.000 0.939 177 T HN 0.317 nan 8.240 nan 0.000 0.439 178 V N 7.338 127.340 119.914 0.146 0.000 2.334 178 V HA 0.347 4.467 4.120 -0.001 0.000 0.267 178 V C 0.202 176.366 176.094 0.117 0.000 1.040 178 V CA -0.700 61.692 62.300 0.153 0.000 0.866 178 V CB 0.321 32.178 31.823 0.058 0.000 1.019 178 V HN 0.806 nan 8.190 nan 0.000 0.468 179 H N 3.587 122.695 119.070 0.064 0.000 2.492 179 H HA 0.698 5.253 4.556 -0.001 0.000 0.345 179 H C 0.097 175.434 175.328 0.014 0.000 1.136 179 H CA -0.194 55.863 56.048 0.014 0.000 1.202 179 H CB 2.128 31.918 29.762 0.045 0.000 1.524 179 H HN 0.692 nan 8.280 nan 0.000 0.506 180 A N 4.601 127.438 122.820 0.030 0.000 2.386 180 A HA 0.263 4.583 4.320 -0.001 0.000 0.246 180 A C 0.836 178.568 177.584 0.247 0.000 1.089 180 A CA -0.385 51.707 52.037 0.092 0.000 0.790 180 A CB -0.246 18.738 19.000 -0.028 0.000 1.042 180 A HN 0.748 nan 8.150 nan 0.000 0.497 181 I N -0.790 119.859 120.570 0.131 0.000 2.938 181 I HA 0.548 4.717 4.170 -0.001 0.000 0.285 181 I C 0.401 176.581 176.117 0.105 0.000 1.182 181 I CA 0.125 61.488 61.300 0.105 0.000 1.388 181 I CB 0.672 38.710 38.000 0.062 0.000 1.390 181 I HN 0.737 nan 8.210 nan 0.000 0.600 182 T N 0.892 115.487 114.554 0.068 0.000 2.831 182 T HA 0.637 4.987 4.350 -0.001 0.000 0.287 182 T C 0.745 175.464 174.700 0.032 0.000 1.070 182 T CA -0.352 61.783 62.100 0.057 0.000 1.010 182 T CB 1.391 70.282 68.868 0.039 0.000 1.264 182 T HN 0.774 nan 8.240 nan 0.000 0.532 183 A N 0.531 123.368 122.820 0.027 0.000 2.070 183 A HA 0.021 4.340 4.320 -0.001 0.000 0.220 183 A C 2.271 179.858 177.584 0.004 0.000 1.159 183 A CA 2.121 54.168 52.037 0.017 0.000 0.656 183 A CB -1.644 17.367 19.000 0.018 0.000 0.800 183 A HN 1.144 nan 8.150 nan 0.000 0.453 184 T N -2.554 111.999 114.554 -0.002 0.000 3.085 184 T HA 0.060 4.409 4.350 -0.001 0.000 0.263 184 T C 0.944 175.643 174.700 -0.002 0.000 1.127 184 T CA 0.435 62.530 62.100 -0.009 0.000 1.103 184 T CB -0.180 68.677 68.868 -0.019 0.000 0.921 184 T HN 0.594 nan 8.240 nan 0.000 0.510 185 Q N 0.701 120.504 119.800 0.005 0.000 2.316 185 Q HA 0.428 4.768 4.340 -0.001 0.000 0.215 185 Q C -0.343 175.664 176.000 0.012 0.000 1.020 185 Q CA -0.648 55.162 55.803 0.012 0.000 0.970 185 Q CB 0.657 29.406 28.738 0.019 0.000 1.187 185 Q HN 0.137 nan 8.270 nan 0.000 0.546 186 K N 0.482 120.890 120.400 0.014 0.000 2.259 186 K HA 0.217 4.537 4.320 -0.001 0.000 0.249 186 K C 0.748 177.355 176.600 0.012 0.000 0.942 186 K CA -0.268 56.025 56.287 0.010 0.000 0.816 186 K CB 1.647 34.150 32.500 0.006 0.000 1.155 186 K HN 0.776 nan 8.250 nan 0.000 0.428 187 T N -2.414 112.146 114.554 0.010 0.000 2.821 187 T HA -0.023 4.327 4.350 -0.001 0.000 0.267 187 T C 1.212 175.916 174.700 0.008 0.000 1.046 187 T CA 0.782 62.888 62.100 0.011 0.000 1.139 187 T CB -0.319 68.555 68.868 0.010 0.000 0.871 187 T HN 0.443 nan 8.240 nan 0.000 0.454 188 V N -2.093 117.824 119.914 0.004 0.000 3.130 188 V HA 0.565 4.684 4.120 -0.001 0.000 0.310 188 V C -1.614 174.478 176.094 -0.003 0.000 1.158 188 V CA -1.641 60.660 62.300 0.001 0.000 1.029 188 V CB 1.631 33.452 31.823 -0.002 0.000 1.057 188 V HN -0.073 nan 8.190 nan 0.000 0.436 189 D N 2.142 122.538 120.400 -0.007 0.000 2.661 189 D HA 0.447 5.086 4.640 -0.001 0.000 0.244 189 D C 0.429 176.714 176.300 -0.024 0.000 1.196 189 D CA 1.937 55.928 54.000 -0.015 0.000 0.881 189 D CB 0.468 41.254 40.800 -0.022 0.000 1.141 189 D HN 1.159 nan 8.370 nan 0.000 0.530 190 G N 2.060 110.846 108.800 -0.024 0.000 2.766 190 G HA2 0.626 4.586 3.960 -0.001 0.000 0.288 190 G HA3 0.626 4.586 3.960 -0.001 0.000 0.288 190 G C -2.845 172.032 174.900 -0.038 0.000 1.408 190 G CA -1.126 43.956 45.100 -0.029 0.000 0.852 190 G HN 0.223 nan 8.290 nan 0.000 0.487 191 P HA 0.283 nan 4.420 nan 0.000 0.271 191 P C -0.447 176.852 177.300 -0.003 0.000 1.216 191 P CA 0.117 63.194 63.100 -0.038 0.000 0.771 191 P CB 1.731 33.413 31.700 -0.031 0.000 0.864 192 S N 1.722 117.436 115.700 0.024 0.000 2.680 192 S HA 0.335 4.804 4.470 -0.001 0.000 0.153 192 S C 1.457 176.163 174.600 0.176 0.000 1.224 192 S CA 0.069 58.315 58.200 0.078 0.000 1.197 192 S CB -0.905 62.344 63.200 0.082 0.000 1.634 192 S HN 0.561 nan 8.310 nan 0.000 0.422 193 G N 2.543 111.435 108.800 0.153 0.000 2.545 193 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.222 193 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.222 193 G C 1.273 176.354 174.900 0.302 0.000 1.126 193 G CA 1.224 46.480 45.100 0.260 0.000 0.754 193 G HN 0.641 nan 8.290 nan 0.000 0.583 194 K N -0.758 119.736 120.400 0.156 0.000 2.305 194 K HA 0.272 4.592 4.320 -0.001 0.000 0.199 194 K C 0.248 176.863 176.600 0.025 0.000 1.047 194 K CA 0.301 56.627 56.287 0.064 0.000 0.976 194 K CB 0.275 32.793 32.500 0.030 0.000 0.765 194 K HN 0.248 nan 8.250 nan 0.000 0.474 195 L N 0.464 121.749 121.223 0.104 0.000 2.514 195 L HA 0.214 4.553 4.340 -0.001 0.000 0.257 195 L C -0.171 176.832 176.870 0.222 0.000 1.101 195 L CA -0.739 54.146 54.840 0.074 0.000 0.911 195 L CB 0.731 42.810 42.059 0.033 0.000 1.162 195 L HN 0.063 nan 8.230 nan 0.000 0.477 196 W N 1.416 122.709 121.300 -0.011 0.000 2.318 196 W HA -0.121 4.539 4.660 -0.001 0.000 0.313 196 W C 2.319 178.835 176.519 -0.004 0.000 1.221 196 W CA 0.929 58.270 57.345 -0.007 0.000 1.266 196 W CB -0.481 28.976 29.460 -0.004 0.000 1.150 196 W HN 0.481 nan 8.180 nan 0.000 0.496 197 R N -0.243 120.394 120.500 0.228 0.000 2.105 197 R HA -0.146 4.194 4.340 -0.001 0.000 0.239 197 R C 1.395 177.750 176.300 0.092 0.000 1.135 197 R CA 1.543 57.723 56.100 0.133 0.000 0.967 197 R CB -0.796 29.557 30.300 0.089 0.000 0.861 197 R HN 0.124 nan 8.270 nan 0.000 0.442 198 D N -0.138 120.311 120.400 0.082 0.000 2.350 198 D HA -0.061 4.578 4.640 -0.001 0.000 0.216 198 D C 1.706 178.035 176.300 0.048 0.000 0.968 198 D CA 1.033 55.064 54.000 0.052 0.000 0.894 198 D CB -0.203 40.618 40.800 0.035 0.000 0.909 198 D HN 0.418 nan 8.370 nan 0.000 0.520 199 G N 0.015 108.851 108.800 0.060 0.000 2.777 199 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.211 199 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.211 199 G C 0.905 175.816 174.900 0.019 0.000 1.149 199 G CA -0.232 44.887 45.100 0.031 0.000 0.785 199 G HN 0.038 nan 8.290 nan 0.000 0.536 200 R N 0.892 121.411 120.500 0.031 0.000 2.643 200 R HA 0.220 4.559 4.340 -0.001 0.000 0.270 200 R C 0.873 177.186 176.300 0.022 0.000 1.061 200 R CA -0.421 55.693 56.100 0.023 0.000 1.107 200 R CB -0.100 30.222 30.300 0.037 0.000 0.999 200 R HN 0.087 nan 8.270 nan 0.000 0.460 201 G N 0.915 109.724 108.800 0.015 0.000 2.097 201 G HA2 0.067 4.027 3.960 -0.001 0.000 0.256 201 G HA3 0.067 4.027 3.960 -0.001 0.000 0.256 201 G C 1.022 175.936 174.900 0.022 0.000 1.082 201 G CA 0.383 45.492 45.100 0.015 0.000 0.956 201 G HN 0.703 nan 8.290 nan 0.000 0.420 202 A N 3.004 125.838 122.820 0.023 0.000 2.014 202 A HA 0.005 4.324 4.320 -0.001 0.000 0.218 202 A C 2.209 179.810 177.584 0.028 0.000 1.163 202 A CA 1.445 53.499 52.037 0.030 0.000 0.652 202 A CB -0.105 18.912 19.000 0.030 0.000 0.808 202 A HN 0.887 nan 8.150 nan 0.000 0.449 203 L N -0.735 120.501 121.223 0.021 0.000 2.179 203 L HA -0.011 4.329 4.340 -0.001 0.000 0.208 203 L C 2.037 178.917 176.870 0.016 0.000 1.096 203 L CA 1.895 56.745 54.840 0.017 0.000 0.779 203 L CB -0.370 41.696 42.059 0.012 0.000 0.922 203 L HN 0.442 nan 8.230 nan 0.000 0.443 204 Q N -0.601 119.209 119.800 0.016 0.000 2.402 204 Q HA 0.144 4.483 4.340 -0.001 0.000 0.206 204 Q C -0.223 175.788 176.000 0.018 0.000 0.919 204 Q CA 0.256 56.068 55.803 0.014 0.000 0.923 204 Q CB 0.263 29.008 28.738 0.011 0.000 1.048 204 Q HN 0.561 nan 8.270 nan 0.000 0.515 205 N N -0.306 118.410 118.700 0.026 0.000 2.328 205 N HA 0.448 5.188 4.740 -0.001 0.000 0.299 205 N C -1.298 174.240 175.510 0.047 0.000 1.179 205 N CA -0.589 52.481 53.050 0.035 0.000 0.793 205 N CB 2.113 40.626 38.487 0.043 0.000 1.366 205 N HN -0.073 nan 8.380 nan 0.000 0.493 206 I N 1.873 122.473 120.570 0.050 0.000 2.315 206 I HA 0.349 4.518 4.170 -0.001 0.000 0.291 206 I C -0.639 175.559 176.117 0.135 0.000 1.006 206 I CA -0.351 60.992 61.300 0.072 0.000 1.265 206 I CB 0.611 38.611 38.000 0.001 0.000 1.387 206 I HN 0.315 nan 8.210 nan 0.000 0.475 207 I N 8.866 129.543 120.570 0.177 0.000 2.411 207 I HA 0.322 4.492 4.170 -0.001 0.000 0.284 207 I C -2.276 173.949 176.117 0.179 0.000 1.012 207 I CA -2.049 59.347 61.300 0.159 0.000 1.119 207 I CB 1.860 39.917 38.000 0.095 0.000 1.261 207 I HN 0.272 nan 8.210 nan 0.000 0.448 208 P HA 0.320 nan 4.420 nan 0.000 0.275 208 P C -0.958 176.283 177.300 -0.098 0.000 1.227 208 P CA -0.125 62.924 63.100 -0.084 0.000 0.781 208 P CB 1.721 33.370 31.700 -0.086 0.000 0.906 209 A N 2.220 124.936 122.820 -0.174 0.000 2.549 209 A HA 0.579 4.898 4.320 -0.001 0.000 0.297 209 A C -0.303 177.197 177.584 -0.140 0.000 1.061 209 A CA -0.544 51.423 52.037 -0.117 0.000 0.690 209 A CB 1.099 20.049 19.000 -0.083 0.000 1.287 209 A HN 0.404 nan 8.150 nan 0.000 0.402 210 S N 0.232 115.868 115.700 -0.106 0.000 2.601 210 S HA 0.709 5.178 4.470 -0.001 0.000 0.271 210 S C 0.101 174.649 174.600 -0.086 0.000 1.305 210 S CA -0.004 58.137 58.200 -0.098 0.000 1.022 210 S CB 1.186 64.337 63.200 -0.081 0.000 0.940 210 S HN 1.078 nan 8.310 nan 0.000 0.525 211 T N 0.051 114.559 114.554 -0.076 0.000 3.097 211 T HA 0.524 4.874 4.350 -0.001 0.000 0.332 211 T C 0.479 175.149 174.700 -0.049 0.000 1.269 211 T CA -0.345 61.718 62.100 -0.061 0.000 1.076 211 T CB 1.006 69.841 68.868 -0.054 0.000 1.209 211 T HN 0.619 nan 8.240 nan 0.000 0.474 212 G N 1.580 110.355 108.800 -0.041 0.000 3.284 212 G HA2 0.433 4.393 3.960 -0.001 0.000 0.236 212 G HA3 0.433 4.393 3.960 -0.001 0.000 0.236 212 G C 1.470 176.352 174.900 -0.030 0.000 1.158 212 G CA 0.583 45.662 45.100 -0.035 0.000 0.774 212 G HN 0.990 nan 8.290 nan 0.000 0.545 213 A N 1.242 124.045 122.820 -0.027 0.000 1.917 213 A HA 0.127 4.446 4.320 -0.001 0.000 0.219 213 A C 2.739 180.306 177.584 -0.028 0.000 1.182 213 A CA 2.335 54.358 52.037 -0.023 0.000 0.633 213 A CB -0.607 18.383 19.000 -0.016 0.000 0.819 213 A HN 0.687 nan 8.150 nan 0.000 0.448 214 A N -0.399 122.404 122.820 -0.029 0.000 1.873 214 A HA -0.127 4.193 4.320 -0.001 0.000 0.215 214 A C 2.143 179.709 177.584 -0.030 0.000 1.186 214 A CA 1.905 53.925 52.037 -0.029 0.000 0.616 214 A CB -0.483 18.503 19.000 -0.024 0.000 0.823 214 A HN 0.551 nan 8.150 nan 0.000 0.442 215 K N -0.113 120.268 120.400 -0.030 0.000 2.152 215 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 215 K C 1.982 178.561 176.600 -0.035 0.000 1.048 215 K CA 1.225 57.493 56.287 -0.032 0.000 0.933 215 K CB -0.313 32.168 32.500 -0.031 0.000 0.721 215 K HN 0.358 nan 8.250 nan 0.000 0.447 216 A N 0.651 123.451 122.820 -0.033 0.000 2.019 216 A HA -0.077 4.242 4.320 -0.001 0.000 0.219 216 A C 2.102 179.663 177.584 -0.037 0.000 1.164 216 A CA 1.302 53.319 52.037 -0.034 0.000 0.644 216 A CB -0.431 18.553 19.000 -0.026 0.000 0.805 216 A HN 0.179 nan 8.150 nan 0.000 0.449 217 V N -0.055 119.837 119.914 -0.036 0.000 2.568 217 V HA -0.215 3.904 4.120 -0.001 0.000 0.253 217 V C 2.645 178.710 176.094 -0.048 0.000 1.072 217 V CA 1.787 64.064 62.300 -0.038 0.000 1.084 217 V CB -1.248 30.552 31.823 -0.039 0.000 0.676 217 V HN 0.631 nan 8.190 nan 0.000 0.469 218 G N -0.736 108.034 108.800 -0.051 0.000 2.559 218 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.216 218 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.216 218 G C 1.642 176.510 174.900 -0.053 0.000 1.126 218 G CA 0.279 45.346 45.100 -0.056 0.000 0.778 218 G HN 0.371 nan 8.290 nan 0.000 0.543 219 K N 0.273 120.640 120.400 -0.056 0.000 2.166 219 K HA 0.056 4.375 4.320 -0.001 0.000 0.201 219 K C 2.597 179.151 176.600 -0.077 0.000 1.052 219 K CA 1.130 57.374 56.287 -0.070 0.000 0.969 219 K CB -0.197 32.254 32.500 -0.083 0.000 0.761 219 K HN 0.402 nan 8.250 nan 0.000 0.459 220 V N -1.415 118.463 119.914 -0.061 0.000 3.235 220 V HA 0.244 4.363 4.120 -0.001 0.000 0.259 220 V C 1.099 177.182 176.094 -0.019 0.000 1.133 220 V CA 0.466 62.742 62.300 -0.040 0.000 1.128 220 V CB -0.195 31.619 31.823 -0.015 0.000 0.757 220 V HN 0.013 nan 8.190 nan 0.000 0.469 221 I N 0.976 121.528 120.570 -0.031 0.000 2.698 221 I HA 0.332 4.501 4.170 -0.001 0.000 0.276 221 I C -1.981 174.108 176.117 -0.046 0.000 1.166 221 I CA -1.666 59.617 61.300 -0.029 0.000 1.101 221 I CB 1.920 39.896 38.000 -0.040 0.000 1.305 221 I HN 0.005 nan 8.210 nan 0.000 0.526 222 P HA -0.223 nan 4.420 nan 0.000 0.218 222 P C 1.141 178.419 177.300 -0.036 0.000 1.154 222 P CA 1.576 64.658 63.100 -0.030 0.000 0.872 222 P CB 0.248 31.939 31.700 -0.014 0.000 0.790 223 E N -1.009 119.174 120.200 -0.029 0.000 2.265 223 E HA -0.106 4.244 4.350 -0.001 0.000 0.196 223 E C 1.295 177.813 176.600 -0.136 0.000 0.996 223 E CA 0.658 57.041 56.400 -0.029 0.000 0.832 223 E CB -0.381 29.375 29.700 0.093 0.000 0.756 223 E HN 0.337 nan 8.360 nan 0.000 0.491 224 L N 1.099 122.211 121.223 -0.186 0.000 2.700 224 L HA 0.098 4.438 4.340 -0.001 0.000 0.234 224 L C 0.811 177.620 176.870 -0.103 0.000 1.156 224 L CA -0.430 54.289 54.840 -0.201 0.000 0.946 224 L CB -0.232 41.683 42.059 -0.240 0.000 1.216 224 L HN 0.059 nan 8.230 nan 0.000 0.493 225 N N 1.561 120.217 118.700 -0.072 0.000 2.447 225 N HA -0.034 4.706 4.740 -0.001 0.000 0.263 225 N C 1.143 176.630 175.510 -0.039 0.000 1.226 225 N CA 1.384 54.405 53.050 -0.049 0.000 0.906 225 N CB 1.116 39.580 38.487 -0.038 0.000 1.060 225 N HN 0.352 nan 8.380 nan 0.000 0.468 226 G N 3.523 112.303 108.800 -0.034 0.000 2.162 226 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 226 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 226 G C 0.709 175.597 174.900 -0.020 0.000 0.976 226 G CA 0.598 45.683 45.100 -0.024 0.000 0.655 226 G HN 0.706 nan 8.290 nan 0.000 0.533 227 K N -0.771 119.611 120.400 -0.029 0.000 2.358 227 K HA 0.517 4.836 4.320 -0.001 0.000 0.200 227 K C 0.458 177.050 176.600 -0.014 0.000 1.030 227 K CA 0.154 56.429 56.287 -0.020 0.000 1.097 227 K CB 0.636 33.114 32.500 -0.036 0.000 0.862 227 K HN 0.384 nan 8.250 nan 0.000 0.534 228 L N -0.480 120.730 121.223 -0.021 0.000 2.434 228 L HA 0.466 4.806 4.340 -0.001 0.000 0.260 228 L C -0.473 176.387 176.870 -0.017 0.000 0.983 228 L CA -0.697 54.134 54.840 -0.015 0.000 0.820 228 L CB 2.488 44.532 42.059 -0.025 0.000 1.361 228 L HN -0.172 nan 8.230 nan 0.000 0.410 229 T N 0.096 114.643 114.554 -0.012 0.000 2.677 229 T HA 0.798 5.148 4.350 -0.001 0.000 0.305 229 T C -1.101 173.589 174.700 -0.017 0.000 1.569 229 T CA 0.256 62.345 62.100 -0.018 0.000 0.984 229 T CB 1.915 70.772 68.868 -0.019 0.000 1.629 229 T HN 1.070 nan 8.240 nan 0.000 0.494 230 G N 0.544 109.327 108.800 -0.028 0.000 2.335 230 G HA2 0.576 4.535 3.960 -0.001 0.000 0.291 230 G HA3 0.576 4.535 3.960 -0.001 0.000 0.291 230 G C -1.719 173.144 174.900 -0.061 0.000 1.261 230 G CA 0.042 45.121 45.100 -0.034 0.000 0.871 230 G HN 1.192 nan 8.290 nan 0.000 0.491 231 M N -1.539 118.010 119.600 -0.085 0.000 3.213 231 M HA 0.969 5.448 4.480 -0.001 0.000 0.278 231 M C -0.522 175.679 176.300 -0.164 0.000 1.332 231 M CA -0.785 54.429 55.300 -0.145 0.000 0.810 231 M CB 1.190 33.662 32.600 -0.212 0.000 1.676 231 M HN 2.043 nan 8.290 nan 0.000 0.463 232 A N -0.026 122.654 122.820 -0.234 0.000 2.479 232 A HA 0.939 5.258 4.320 -0.001 0.000 0.296 232 A C -1.951 175.439 177.584 -0.323 0.000 1.121 232 A CA -0.552 51.385 52.037 -0.167 0.000 0.743 232 A CB 1.277 20.245 19.000 -0.054 0.000 1.323 232 A HN 0.687 nan 8.150 nan 0.000 0.415 233 F N 1.166 121.139 119.950 0.039 0.000 2.539 233 F HA 0.495 5.021 4.527 -0.001 0.000 0.328 233 F C 0.406 176.237 175.800 0.053 0.000 1.148 233 F CA -0.524 57.496 58.000 0.034 0.000 0.940 233 F CB 1.849 40.865 39.000 0.026 0.000 1.194 233 F HN 0.397 nan 8.300 nan 0.000 0.438 234 R N 2.806 123.436 120.500 0.218 0.000 2.308 234 R HA 0.631 4.971 4.340 -0.001 0.000 0.305 234 R C -0.631 175.757 176.300 0.147 0.000 1.053 234 R CA -0.474 55.721 56.100 0.159 0.000 0.957 234 R CB 1.336 31.690 30.300 0.091 0.000 1.022 234 R HN 0.524 nan 8.270 nan 0.000 0.461 235 V N 0.559 120.548 119.914 0.125 0.000 2.960 235 V HA 0.567 4.687 4.120 -0.001 0.000 0.315 235 V C -2.366 173.766 176.094 0.063 0.000 1.087 235 V CA -2.744 59.605 62.300 0.081 0.000 0.982 235 V CB 2.297 34.158 31.823 0.063 0.000 1.039 235 V HN 0.463 nan 8.190 nan 0.000 0.437 236 P HA 0.169 nan 4.420 nan 0.000 0.238 236 P C -0.177 177.138 177.300 0.025 0.000 1.649 236 P CA 0.642 63.761 63.100 0.032 0.000 0.960 236 P CB -0.898 30.816 31.700 0.022 0.000 1.911 237 T N -4.046 110.526 114.554 0.030 0.000 2.900 237 T HA 0.631 4.981 4.350 -0.001 0.000 0.295 237 T C 0.969 175.678 174.700 0.014 0.000 1.044 237 T CA -0.775 61.335 62.100 0.016 0.000 0.995 237 T CB 2.159 71.039 68.868 0.019 0.000 1.072 237 T HN -0.081 nan 8.240 nan 0.000 0.473 238 A N 1.765 124.583 122.820 -0.003 0.000 2.119 238 A HA 0.341 4.660 4.320 -0.001 0.000 0.216 238 A C 0.849 178.426 177.584 -0.012 0.000 1.152 238 A CA 0.651 52.684 52.037 -0.006 0.000 0.708 238 A CB -0.705 18.280 19.000 -0.025 0.000 0.805 238 A HN 0.892 nan 8.150 nan 0.000 0.460 239 N N -3.035 115.648 118.700 -0.028 0.000 3.043 239 N HA 0.396 5.135 4.740 -0.001 0.000 0.243 239 N C -1.602 173.879 175.510 -0.049 0.000 1.347 239 N CA 0.457 53.486 53.050 -0.036 0.000 0.896 239 N CB 1.388 39.847 38.487 -0.046 0.000 1.501 239 N HN 0.437 nan 8.380 nan 0.000 0.504 240 V N 0.185 120.048 119.914 -0.084 0.000 3.345 240 V HA -0.085 4.035 4.120 -0.001 0.000 0.481 240 V C -0.652 175.316 176.094 -0.210 0.000 0.682 240 V CA 0.298 62.542 62.300 -0.093 0.000 2.024 240 V CB -1.451 30.398 31.823 0.044 0.000 2.475 240 V HN 0.787 nan 8.190 nan 0.000 0.501 241 S N 2.283 117.683 115.700 -0.501 0.000 2.745 241 S HA 0.940 5.410 4.470 -0.001 0.000 0.306 241 S C -0.529 173.815 174.600 -0.427 0.000 1.137 241 S CA -0.288 57.536 58.200 -0.628 0.000 0.900 241 S CB 2.563 65.007 63.200 -1.261 0.000 1.176 241 S HN 1.684 nan 8.310 nan 0.000 0.520 242 V N 1.209 120.987 119.914 -0.227 0.000 2.851 242 V HA 0.624 4.743 4.120 -0.001 0.000 0.307 242 V C -1.392 174.696 176.094 -0.010 0.000 1.129 242 V CA -0.478 61.683 62.300 -0.232 0.000 0.932 242 V CB 1.937 33.230 31.823 -0.884 0.000 1.024 242 V HN 0.673 nan 8.190 nan 0.000 0.426 243 V N 4.975 124.883 119.914 -0.010 0.000 2.481 243 V HA 0.518 4.637 4.120 -0.001 0.000 0.286 243 V C -0.510 175.517 176.094 -0.112 0.000 1.042 243 V CA -0.244 62.043 62.300 -0.021 0.000 0.928 243 V CB 1.787 33.576 31.823 -0.056 0.000 0.986 243 V HN 0.938 nan 8.190 nan 0.000 0.462 244 D N 4.580 124.942 120.400 -0.064 0.000 2.446 244 D HA 0.287 4.926 4.640 -0.001 0.000 0.251 244 D C -1.097 175.183 176.300 -0.034 0.000 1.137 244 D CA -0.409 53.549 54.000 -0.070 0.000 0.890 244 D CB 1.482 42.250 40.800 -0.053 0.000 1.071 244 D HN 0.322 nan 8.370 nan 0.000 0.528 245 L N 3.520 124.726 121.223 -0.029 0.000 2.265 245 L HA 0.491 4.831 4.340 -0.001 0.000 0.289 245 L C -0.590 176.262 176.870 -0.029 0.000 1.033 245 L CA -0.057 54.776 54.840 -0.011 0.000 0.814 245 L CB 1.530 43.597 42.059 0.014 0.000 1.203 245 L HN 0.174 nan 8.230 nan 0.000 0.423 246 T N 5.216 119.745 114.554 -0.042 0.000 2.743 246 T HA 0.535 4.884 4.350 -0.001 0.000 0.292 246 T C -0.434 174.241 174.700 -0.042 0.000 0.972 246 T CA -0.337 61.693 62.100 -0.117 0.000 0.967 246 T CB 0.036 68.831 68.868 -0.122 0.000 0.926 246 T HN 0.810 nan 8.240 nan 0.000 0.459 247 C N 2.930 122.201 119.300 -0.049 0.000 2.898 247 C HA 0.854 5.314 4.460 -0.001 0.000 0.304 247 C C -0.435 174.686 174.990 0.218 0.000 1.237 247 C CA -1.522 57.554 59.018 0.097 0.000 1.529 247 C CB 1.269 29.061 27.740 0.088 0.000 2.021 247 C HN 0.948 nan 8.230 nan 0.000 0.474 248 R N 1.478 122.157 120.500 0.299 0.000 2.338 248 R HA 0.799 5.138 4.340 -0.001 0.000 0.317 248 R C -1.159 175.280 176.300 0.233 0.000 0.968 248 R CA -0.465 55.840 56.100 0.341 0.000 0.849 248 R CB 0.653 31.109 30.300 0.260 0.000 1.128 248 R HN 0.878 nan 8.270 nan 0.000 0.448 249 L N 3.374 124.737 121.223 0.233 0.000 2.334 249 L HA 0.342 4.682 4.340 -0.001 0.000 0.275 249 L C 1.334 178.366 176.870 0.270 0.000 1.036 249 L CA -0.518 54.445 54.840 0.204 0.000 0.807 249 L CB 1.831 43.950 42.059 0.100 0.000 1.231 249 L HN 0.806 nan 8.230 nan 0.000 0.438 250 E N 1.737 122.076 120.200 0.231 0.000 2.033 250 E HA -0.025 4.325 4.350 -0.001 0.000 0.189 250 E C 0.099 176.861 176.600 0.270 0.000 0.979 250 E CA 0.860 57.394 56.400 0.222 0.000 0.802 250 E CB 0.423 30.211 29.700 0.147 0.000 0.763 250 E HN 0.472 nan 8.360 nan 0.000 0.449 251 K N 1.409 121.928 120.400 0.198 0.000 2.118 251 K HA 0.290 4.610 4.320 -0.001 0.000 0.267 251 K C -2.540 174.028 176.600 -0.054 0.000 0.991 251 K CA -2.206 54.175 56.287 0.157 0.000 0.916 251 K CB 1.388 33.992 32.500 0.175 0.000 1.041 251 K HN -0.010 nan 8.250 nan 0.000 0.455 252 P HA -0.047 nan 4.420 nan 0.000 0.264 252 P C -1.371 175.727 177.300 -0.337 0.000 1.193 252 P CA 0.184 63.000 63.100 -0.473 0.000 0.763 252 P CB 0.621 32.240 31.700 -0.136 0.000 0.810 253 A N 3.690 126.203 122.820 -0.511 0.000 2.605 253 A HA 0.289 4.609 4.320 -0.001 0.000 0.293 253 A C -0.103 177.232 177.584 -0.416 0.000 1.216 253 A CA -0.721 50.889 52.037 -0.712 0.000 0.742 253 A CB 0.344 18.443 19.000 -1.501 0.000 1.170 253 A HN 0.350 nan 8.150 nan 0.000 0.443 254 K N 0.947 121.212 120.400 -0.225 0.000 2.414 254 K HA 0.047 4.367 4.320 -0.001 0.000 0.272 254 K C 0.419 176.986 176.600 -0.054 0.000 0.993 254 K CA -0.112 56.128 56.287 -0.078 0.000 0.964 254 K CB 0.659 33.149 32.500 -0.017 0.000 0.925 254 K HN 0.677 nan 8.250 nan 0.000 0.487 255 Y N 2.345 122.605 120.300 -0.067 0.000 2.193 255 Y HA -0.303 4.247 4.550 -0.001 0.000 0.285 255 Y C 1.553 177.474 175.900 0.035 0.000 1.166 255 Y CA 1.947 60.038 58.100 -0.014 0.000 1.181 255 Y CB 0.084 38.558 38.460 0.023 0.000 0.976 255 Y HN 0.691 nan 8.280 nan 0.000 0.520 256 D N -0.247 120.222 120.400 0.114 0.000 2.178 256 D HA -0.172 4.468 4.640 -0.001 0.000 0.201 256 D C 1.515 177.818 176.300 0.006 0.000 0.980 256 D CA 1.459 55.504 54.000 0.075 0.000 0.842 256 D CB -0.175 40.680 40.800 0.093 0.000 0.948 256 D HN 0.498 nan 8.370 nan 0.000 0.472 257 D N 0.396 120.787 120.400 -0.014 0.000 2.183 257 D HA -0.023 4.616 4.640 -0.001 0.000 0.203 257 D C 2.339 178.674 176.300 0.059 0.000 0.969 257 D CA 0.190 54.210 54.000 0.034 0.000 0.842 257 D CB 0.115 40.956 40.800 0.069 0.000 0.957 257 D HN 0.297 nan 8.370 nan 0.000 0.484 258 I N 1.050 121.553 120.570 -0.112 0.000 2.252 258 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 258 I C 2.283 178.271 176.117 -0.215 0.000 1.102 258 I CA 1.081 62.296 61.300 -0.142 0.000 1.385 258 I CB -0.085 37.693 38.000 -0.370 0.000 1.064 258 I HN -0.104 nan 8.210 nan 0.000 0.414 259 K N 0.959 121.241 120.400 -0.197 0.000 2.057 259 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 259 K C 2.130 178.647 176.600 -0.139 0.000 1.049 259 K CA 1.391 57.673 56.287 -0.009 0.000 0.931 259 K CB -0.108 32.503 32.500 0.185 0.000 0.714 259 K HN 0.249 nan 8.250 nan 0.000 0.440 260 K N 0.568 120.906 120.400 -0.104 0.000 2.026 260 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 260 K C 2.225 178.721 176.600 -0.173 0.000 1.048 260 K CA 1.813 58.019 56.287 -0.134 0.000 0.929 260 K CB -0.305 32.162 32.500 -0.056 0.000 0.713 260 K HN 0.133 nan 8.250 nan 0.000 0.439 261 V N -1.477 118.362 119.914 -0.125 0.000 2.427 261 V HA -0.148 3.971 4.120 -0.001 0.000 0.248 261 V C 2.100 178.073 176.094 -0.201 0.000 1.051 261 V CA 1.304 63.514 62.300 -0.150 0.000 1.048 261 V CB -0.675 31.061 31.823 -0.144 0.000 0.666 261 V HN -0.014 nan 8.190 nan 0.000 0.456 262 V N 0.479 120.233 119.914 -0.265 0.000 2.358 262 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 262 V C 2.694 178.621 176.094 -0.278 0.000 1.047 262 V CA 2.491 64.616 62.300 -0.291 0.000 1.035 262 V CB -0.819 30.683 31.823 -0.535 0.000 0.658 262 V HN 0.636 nan 8.190 nan 0.000 0.452 263 K N 0.046 120.121 120.400 -0.542 0.000 2.057 263 K HA -0.261 4.059 4.320 -0.001 0.000 0.207 263 K C 2.304 178.717 176.600 -0.312 0.000 1.049 263 K CA 1.863 57.721 56.287 -0.716 0.000 0.931 263 K CB -0.135 31.715 32.500 -1.084 0.000 0.714 263 K HN 0.533 nan 8.250 nan 0.000 0.440 264 Q N -0.039 119.616 119.800 -0.243 0.000 2.084 264 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 264 Q C 1.843 177.782 176.000 -0.103 0.000 0.978 264 Q CA 1.619 57.334 55.803 -0.146 0.000 0.844 264 Q CB -0.180 28.481 28.738 -0.128 0.000 0.898 264 Q HN 0.424 nan 8.270 nan 0.000 0.426 265 A N 0.579 123.335 122.820 -0.107 0.000 1.898 265 A HA -0.188 4.132 4.320 -0.001 0.000 0.216 265 A C 2.220 179.791 177.584 -0.022 0.000 1.181 265 A CA 1.822 53.822 52.037 -0.063 0.000 0.620 265 A CB -0.835 18.124 19.000 -0.068 0.000 0.819 265 A HN 0.621 nan 8.150 nan 0.000 0.442 266 S N 0.061 115.751 115.700 -0.017 0.000 2.423 266 S HA -0.148 4.322 4.470 -0.001 0.000 0.231 266 S C 1.407 176.036 174.600 0.048 0.000 1.014 266 S CA 1.390 59.619 58.200 0.048 0.000 0.965 266 S CB -0.414 62.840 63.200 0.091 0.000 0.785 266 S HN 0.694 nan 8.310 nan 0.000 0.495 267 E N 0.896 121.097 120.200 0.003 0.000 2.447 267 E HA 0.236 4.585 4.350 -0.001 0.000 0.195 267 E C 1.429 178.033 176.600 0.006 0.000 1.028 267 E CA 0.335 56.740 56.400 0.009 0.000 0.876 267 E CB 0.180 29.869 29.700 -0.018 0.000 0.885 267 E HN 0.674 nan 8.360 nan 0.000 0.500 268 G N 1.731 110.530 108.800 -0.001 0.000 3.110 268 G HA2 0.038 3.998 3.960 -0.001 0.000 0.207 268 G HA3 0.038 3.998 3.960 -0.001 0.000 0.207 268 G C -1.439 173.466 174.900 0.008 0.000 1.841 268 G CA -0.290 44.809 45.100 -0.002 0.000 0.751 268 G HN -0.053 nan 8.290 nan 0.000 0.771 269 P HA -0.001 nan 4.420 nan 0.000 0.221 269 P C 1.021 178.337 177.300 0.026 0.000 1.145 269 P CA 1.043 64.151 63.100 0.013 0.000 0.795 269 P CB 0.201 31.903 31.700 0.003 0.000 0.775 270 L N -1.244 119.997 121.223 0.029 0.000 2.910 270 L HA 0.249 4.589 4.340 -0.001 0.000 0.252 270 L C 1.100 178.014 176.870 0.073 0.000 1.195 270 L CA -0.533 54.335 54.840 0.047 0.000 1.003 270 L CB 0.006 42.093 42.059 0.046 0.000 1.328 270 L HN -0.142 nan 8.230 nan 0.000 0.540 271 K N 0.977 121.415 120.400 0.064 0.000 2.472 271 K HA 0.158 4.478 4.320 -0.001 0.000 0.280 271 K C 1.224 177.871 176.600 0.080 0.000 1.028 271 K CA 1.195 57.537 56.287 0.091 0.000 1.045 271 K CB 0.318 32.855 32.500 0.062 0.000 0.902 271 K HN 0.261 nan 8.250 nan 0.000 0.478 272 G N 3.804 112.681 108.800 0.128 0.000 2.258 272 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.233 272 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.233 272 G C 0.577 175.460 174.900 -0.028 0.000 1.006 272 G CA 0.199 45.262 45.100 -0.062 0.000 0.620 272 G HN 0.535 nan 8.290 nan 0.000 0.511 273 I N -0.387 120.257 120.570 0.123 0.000 2.900 273 I HA 0.410 4.580 4.170 -0.001 0.000 0.251 273 I C 0.965 177.230 176.117 0.247 0.000 1.102 273 I CA 0.412 61.790 61.300 0.130 0.000 1.457 273 I CB -0.704 37.334 38.000 0.063 0.000 1.285 273 I HN 0.246 nan 8.210 nan 0.000 0.459 274 L N 1.685 123.040 121.223 0.220 0.000 2.280 274 L HA 0.706 5.045 4.340 -0.001 0.000 0.287 274 L C 0.124 177.100 176.870 0.176 0.000 1.023 274 L CA -0.091 54.858 54.840 0.182 0.000 0.819 274 L CB 0.889 43.013 42.059 0.108 0.000 1.212 274 L HN 0.118 nan 8.230 nan 0.000 0.420 275 G N 3.435 112.261 108.800 0.044 0.000 2.511 275 G HA2 0.446 4.406 3.960 -0.001 0.000 0.316 275 G HA3 0.446 4.406 3.960 -0.001 0.000 0.316 275 G C -2.033 172.944 174.900 0.129 0.000 1.210 275 G CA -0.363 44.648 45.100 -0.148 0.000 0.969 275 G HN 0.621 nan 8.290 nan 0.000 0.492 276 Y N -0.572 119.732 120.300 0.007 0.000 2.433 276 Y HA 0.602 5.151 4.550 -0.001 0.000 0.337 276 Y C -0.515 175.433 175.900 0.080 0.000 1.026 276 Y CA -0.668 57.503 58.100 0.119 0.000 1.037 276 Y CB 2.422 40.940 38.460 0.097 0.000 1.245 276 Y HN 0.778 nan 8.280 nan 0.000 0.443 277 T N 4.146 118.424 114.554 -0.461 0.000 2.900 277 T HA 0.378 4.728 4.350 -0.001 0.000 0.303 277 T C -0.499 173.932 174.700 -0.448 0.000 1.142 277 T CA -0.437 61.446 62.100 -0.360 0.000 1.007 277 T CB 1.636 70.433 68.868 -0.120 0.000 1.156 277 T HN 0.852 nan 8.240 nan 0.000 0.490 278 E N 0.918 120.973 120.200 -0.243 0.000 2.601 278 E HA 0.128 4.477 4.350 -0.001 0.000 0.219 278 E C -0.340 176.336 176.600 0.125 0.000 0.964 278 E CA -0.386 55.983 56.400 -0.052 0.000 1.050 278 E CB 0.388 30.127 29.700 0.066 0.000 1.068 278 E HN 0.533 nan 8.360 nan 0.000 0.496 279 H N 1.458 120.513 119.070 -0.026 0.000 2.679 279 H HA 0.106 4.661 4.556 -0.001 0.000 0.369 279 H C 0.675 175.990 175.328 -0.021 0.000 1.178 279 H CA 0.006 56.039 56.048 -0.025 0.000 1.419 279 H CB 0.522 30.255 29.762 -0.049 0.000 1.458 279 H HN -0.071 nan 8.280 nan 0.000 0.605 280 Q N 2.148 121.995 119.800 0.078 0.000 3.184 280 Q HA 0.139 4.478 4.340 -0.001 0.000 0.288 280 Q C 0.027 176.028 176.000 0.003 0.000 1.412 280 Q CA -0.290 55.532 55.803 0.032 0.000 0.991 280 Q CB -0.939 27.795 28.738 -0.005 0.000 1.688 280 Q HN 0.404 nan 8.270 nan 0.000 0.554 281 V N -1.164 118.759 119.914 0.014 0.000 3.083 281 V HA 0.686 4.806 4.120 -0.001 0.000 0.306 281 V C 0.543 176.557 176.094 -0.133 0.000 1.077 281 V CA -0.781 61.457 62.300 -0.104 0.000 1.073 281 V CB 1.323 33.057 31.823 -0.149 0.000 1.081 281 V HN 0.206 nan 8.190 nan 0.000 0.474 282 V N -0.159 119.576 119.914 -0.298 0.000 3.158 282 V HA 0.634 4.754 4.120 -0.001 0.000 0.311 282 V C 1.364 177.088 176.094 -0.616 0.000 1.181 282 V CA 0.041 62.150 62.300 -0.318 0.000 1.054 282 V CB 0.851 32.591 31.823 -0.138 0.000 1.085 282 V HN 1.302 nan 8.190 nan 0.000 0.446 283 S N 0.946 116.317 115.700 -0.548 0.000 2.372 283 S HA -0.249 4.220 4.470 -0.001 0.000 0.227 283 S C 1.936 176.420 174.600 -0.193 0.000 1.044 283 S CA 2.236 60.202 58.200 -0.390 0.000 1.050 283 S CB -1.293 61.940 63.200 0.054 0.000 0.901 283 S HN 1.892 nan 8.310 nan 0.000 0.447 284 S N 2.044 117.637 115.700 -0.178 0.000 2.440 284 S HA -0.137 4.333 4.470 -0.001 0.000 0.238 284 S C 1.245 175.701 174.600 -0.240 0.000 1.010 284 S CA 1.160 59.264 58.200 -0.160 0.000 0.972 284 S CB -0.720 62.398 63.200 -0.135 0.000 0.774 284 S HN 0.521 nan 8.310 nan 0.000 0.501 285 D N 0.633 120.795 120.400 -0.396 0.000 2.350 285 D HA 0.040 4.680 4.640 -0.001 0.000 0.216 285 D C 0.371 176.184 176.300 -0.812 0.000 0.968 285 D CA 0.707 54.346 54.000 -0.600 0.000 0.894 285 D CB -0.249 40.100 40.800 -0.752 0.000 0.909 285 D HN 0.555 nan 8.370 nan 0.000 0.520 286 F N -0.056 119.761 119.950 -0.221 0.000 2.653 286 F HA 0.171 4.697 4.527 -0.001 0.000 0.304 286 F C 0.736 176.499 175.800 -0.063 0.000 1.092 286 F CA -0.868 57.063 58.000 -0.115 0.000 1.279 286 F CB -0.272 38.671 39.000 -0.094 0.000 1.044 286 F HN -0.303 nan 8.300 nan 0.000 0.564 287 N N 0.345 119.032 118.700 -0.021 0.000 2.468 287 N HA 0.070 4.810 4.740 -0.001 0.000 0.265 287 N C 0.730 176.180 175.510 -0.099 0.000 1.199 287 N CA 0.848 53.878 53.050 -0.034 0.000 0.928 287 N CB 0.375 38.799 38.487 -0.104 0.000 1.059 287 N HN 0.124 nan 8.380 nan 0.000 0.467 288 S N 0.338 115.952 115.700 -0.144 0.000 3.361 288 S HA -0.199 4.270 4.470 -0.001 0.000 0.288 288 S C -0.525 173.849 174.600 -0.377 0.000 1.269 288 S CA 0.712 58.450 58.200 -0.770 0.000 0.976 288 S CB -1.577 61.198 63.200 -0.709 0.000 1.162 288 S HN 0.838 nan 8.310 nan 0.000 0.643 289 D N 2.005 122.429 120.400 0.040 0.000 2.312 289 D HA 0.287 4.926 4.640 -0.001 0.000 0.252 289 D C 1.390 177.913 176.300 0.371 0.000 1.150 289 D CA 0.688 54.828 54.000 0.234 0.000 0.870 289 D CB 1.274 42.294 40.800 0.366 0.000 1.153 289 D HN 0.389 nan 8.370 nan 0.000 0.457 290 T N 0.564 115.314 114.554 0.326 0.000 3.160 290 T HA -0.028 4.322 4.350 -0.001 0.000 0.257 290 T C 1.046 175.812 174.700 0.110 0.000 1.147 290 T CA 0.243 62.486 62.100 0.237 0.000 1.064 290 T CB -0.195 68.736 68.868 0.105 0.000 0.949 290 T HN 0.391 nan 8.240 nan 0.000 0.526 291 H N 1.101 120.292 119.070 0.201 0.000 2.757 291 H HA 0.244 4.799 4.556 -0.001 0.000 0.370 291 H C 0.940 176.370 175.328 0.169 0.000 1.172 291 H CA 0.104 56.251 56.048 0.166 0.000 1.426 291 H CB 1.258 31.129 29.762 0.183 0.000 1.438 291 H HN 0.204 nan 8.280 nan 0.000 0.612 292 S N 0.478 116.328 115.700 0.250 0.000 2.458 292 S HA -0.018 4.452 4.470 -0.001 0.000 0.223 292 S C 0.704 175.410 174.600 0.176 0.000 1.019 292 S CA 0.299 58.610 58.200 0.185 0.000 0.937 292 S CB 0.341 63.605 63.200 0.106 0.000 0.788 292 S HN 0.582 nan 8.310 nan 0.000 0.511 293 S N 0.482 116.298 115.700 0.194 0.000 2.563 293 S HA 0.440 4.909 4.470 -0.001 0.000 0.279 293 S C -1.475 173.199 174.600 0.124 0.000 1.155 293 S CA -0.535 57.744 58.200 0.132 0.000 0.928 293 S CB 1.534 64.776 63.200 0.071 0.000 1.107 293 S HN 0.016 nan 8.310 nan 0.000 0.462 294 T N 4.889 119.484 114.554 0.068 0.000 2.892 294 T HA 0.357 4.706 4.350 -0.001 0.000 0.311 294 T C -0.673 174.087 174.700 0.100 0.000 1.033 294 T CA -0.271 61.853 62.100 0.040 0.000 0.991 294 T CB 0.134 68.978 68.868 -0.040 0.000 0.981 294 T HN 0.538 nan 8.240 nan 0.000 0.457 295 F N 3.799 123.757 119.950 0.014 0.000 2.578 295 F HA 0.199 4.725 4.527 -0.001 0.000 0.381 295 F C 0.544 176.329 175.800 -0.024 0.000 1.069 295 F CA -0.404 57.602 58.000 0.010 0.000 1.231 295 F CB 0.445 39.493 39.000 0.080 0.000 1.086 295 F HN 0.373 nan 8.300 nan 0.000 0.564 296 D N 5.813 125.848 120.400 -0.608 0.000 2.467 296 D HA 0.304 4.944 4.640 -0.001 0.000 0.220 296 D C 0.755 176.632 176.300 -0.705 0.000 1.103 296 D CA 0.201 53.970 54.000 -0.386 0.000 0.886 296 D CB 1.341 42.121 40.800 -0.034 0.000 1.025 296 D HN 0.723 nan 8.370 nan 0.000 0.514 297 A N 3.116 125.599 122.820 -0.561 0.000 1.883 297 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 297 A C 1.999 179.613 177.584 0.050 0.000 1.186 297 A CA 1.826 53.756 52.037 -0.179 0.000 0.624 297 A CB -0.718 18.308 19.000 0.043 0.000 0.822 297 A HN 0.575 nan 8.150 nan 0.000 0.444 298 G N -1.265 107.532 108.800 -0.005 0.000 2.484 298 G HA2 0.151 4.110 3.960 -0.001 0.000 0.218 298 G HA3 0.151 4.110 3.960 -0.001 0.000 0.218 298 G C 1.487 176.369 174.900 -0.030 0.000 1.130 298 G CA 1.157 46.265 45.100 0.014 0.000 0.784 298 G HN 0.790 nan 8.290 nan 0.000 0.543 299 A N 0.413 123.203 122.820 -0.051 0.000 2.021 299 A HA 0.484 4.803 4.320 -0.001 0.000 0.216 299 A C 1.751 179.271 177.584 -0.107 0.000 1.163 299 A CA 0.961 52.962 52.037 -0.059 0.000 0.676 299 A CB -0.432 18.548 19.000 -0.034 0.000 0.818 299 A HN 0.505 nan 8.150 nan 0.000 0.453 300 G N -0.916 107.819 108.800 -0.108 0.000 2.634 300 G HA2 0.456 4.416 3.960 -0.001 0.000 0.255 300 G HA3 0.456 4.416 3.960 -0.001 0.000 0.255 300 G C -0.492 174.264 174.900 -0.241 0.000 1.205 300 G CA -0.056 44.999 45.100 -0.076 0.000 0.884 300 G HN 0.579 nan 8.290 nan 0.000 0.549 301 I N -0.702 119.741 120.570 -0.212 0.000 2.775 301 I HA 0.614 4.784 4.170 -0.001 0.000 0.295 301 I C -0.579 175.428 176.117 -0.184 0.000 1.287 301 I CA -0.963 60.163 61.300 -0.289 0.000 1.029 301 I CB 2.009 39.898 38.000 -0.184 0.000 1.282 301 I HN 0.735 nan 8.210 nan 0.000 0.426 302 A N 5.656 128.368 122.820 -0.180 0.000 2.337 302 A HA 0.575 4.895 4.320 -0.001 0.000 0.329 302 A C -0.240 177.328 177.584 -0.026 0.000 1.146 302 A CA -0.535 51.470 52.037 -0.053 0.000 0.800 302 A CB 1.626 20.649 19.000 0.038 0.000 1.220 302 A HN 0.828 nan 8.150 nan 0.000 0.472 303 L N 1.498 122.739 121.223 0.029 0.000 2.168 303 L HA 0.248 4.588 4.340 -0.001 0.000 0.203 303 L C 0.481 177.415 176.870 0.106 0.000 1.078 303 L CA 1.919 56.815 54.840 0.093 0.000 0.780 303 L CB -0.442 41.753 42.059 0.226 0.000 0.939 303 L HN 0.981 nan 8.230 nan 0.000 0.451 304 N N -4.212 114.570 118.700 0.135 0.000 3.277 304 N HA 0.151 4.891 4.740 -0.001 0.000 0.278 304 N C -0.273 175.301 175.510 0.108 0.000 1.544 304 N CA -0.271 52.853 53.050 0.124 0.000 0.869 304 N CB -0.256 38.322 38.487 0.152 0.000 1.584 304 N HN -0.251 nan 8.380 nan 0.000 0.564 305 D N -1.330 119.122 120.400 0.087 0.000 2.378 305 D HA -0.051 4.588 4.640 -0.001 0.000 0.222 305 D C 0.083 176.248 176.300 -0.224 0.000 0.980 305 D CA 1.433 55.394 54.000 -0.065 0.000 0.907 305 D CB -0.165 40.574 40.800 -0.103 0.000 0.899 305 D HN 0.547 nan 8.370 nan 0.000 0.527 306 H N -2.132 116.980 119.070 0.070 0.000 3.058 306 H HA 0.245 4.800 4.556 -0.001 0.000 0.266 306 H C -0.788 174.674 175.328 0.224 0.000 1.135 306 H CA -0.276 55.831 56.048 0.098 0.000 1.174 306 H CB 0.576 30.385 29.762 0.078 0.000 1.581 306 H HN -0.102 nan 8.280 nan 0.000 0.553 307 F N 2.368 122.373 119.950 0.092 0.000 2.745 307 F HA 0.472 4.998 4.527 -0.001 0.000 0.343 307 F C -0.958 174.875 175.800 0.054 0.000 1.196 307 F CA -1.480 56.562 58.000 0.071 0.000 1.021 307 F CB 0.880 39.920 39.000 0.066 0.000 1.297 307 F HN -0.109 nan 8.300 nan 0.000 0.486 308 V N 2.302 122.091 119.914 -0.209 0.000 3.130 308 V HA 0.667 4.787 4.120 -0.001 0.000 0.310 308 V C -1.533 174.423 176.094 -0.229 0.000 1.158 308 V CA -1.128 61.068 62.300 -0.173 0.000 1.029 308 V CB 2.112 33.950 31.823 0.026 0.000 1.057 308 V HN 0.711 nan 8.190 nan 0.000 0.436 309 K N 2.352 122.672 120.400 -0.133 0.000 2.394 309 K HA 0.707 5.026 4.320 -0.001 0.000 0.260 309 K C -1.574 175.036 176.600 0.017 0.000 0.967 309 K CA -0.684 55.541 56.287 -0.104 0.000 0.855 309 K CB 1.421 33.838 32.500 -0.138 0.000 1.101 309 K HN 0.842 nan 8.250 nan 0.000 0.433 310 L N 5.374 126.626 121.223 0.049 0.000 2.317 310 L HA 0.516 4.855 4.340 -0.001 0.000 0.281 310 L C -0.393 176.475 176.870 -0.003 0.000 1.024 310 L CA -1.218 53.700 54.840 0.131 0.000 0.810 310 L CB 1.434 43.650 42.059 0.262 0.000 1.240 310 L HN 0.499 nan 8.230 nan 0.000 0.427 311 I N 1.941 122.430 120.570 -0.135 0.000 2.404 311 I HA 0.425 4.595 4.170 -0.001 0.000 0.293 311 I C -0.065 175.860 176.117 -0.320 0.000 0.992 311 I CA -0.175 60.962 61.300 -0.272 0.000 1.149 311 I CB 1.619 39.410 38.000 -0.348 0.000 1.315 311 I HN 0.515 nan 8.210 nan 0.000 0.446 312 S N 5.673 121.191 115.700 -0.302 0.000 2.575 312 S HA 0.596 5.065 4.470 -0.001 0.000 0.278 312 S C -1.482 172.954 174.600 -0.274 0.000 1.139 312 S CA -0.510 57.569 58.200 -0.202 0.000 0.954 312 S CB 0.803 64.005 63.200 0.004 0.000 1.054 312 S HN 0.398 nan 8.310 nan 0.000 0.483 313 W N 3.929 125.083 121.300 -0.243 0.000 2.303 313 W HA 0.626 5.285 4.660 -0.001 0.000 0.334 313 W C -0.329 176.139 176.519 -0.086 0.000 1.197 313 W CA -0.392 56.752 57.345 -0.337 0.000 1.262 313 W CB 0.643 29.425 29.460 -1.129 0.000 1.153 313 W HN 0.681 nan 8.180 nan 0.000 0.596 314 Y N -0.444 119.888 120.300 0.052 0.000 2.390 314 Y HA 0.235 4.784 4.550 -0.001 0.000 0.324 314 Y C -0.950 175.031 175.900 0.136 0.000 1.151 314 Y CA -1.570 56.583 58.100 0.087 0.000 1.053 314 Y CB 0.943 39.448 38.460 0.075 0.000 1.277 314 Y HN 0.319 nan 8.280 nan 0.000 0.432 315 D N 4.651 125.203 120.400 0.253 0.000 2.359 315 D HA -0.014 4.626 4.640 -0.001 0.000 0.250 315 D C 0.674 177.106 176.300 0.221 0.000 1.264 315 D CA 0.138 54.257 54.000 0.199 0.000 0.911 315 D CB 0.623 41.607 40.800 0.305 0.000 1.056 315 D HN 0.885 nan 8.370 nan 0.000 0.499 316 N N 3.452 122.175 118.700 0.038 0.000 2.272 316 N HA -0.201 4.538 4.740 -0.001 0.000 0.185 316 N C 0.798 176.448 175.510 0.233 0.000 1.014 316 N CA 1.010 54.152 53.050 0.153 0.000 0.870 316 N CB 0.082 38.533 38.487 -0.060 0.000 0.975 316 N HN 0.566 nan 8.380 nan 0.000 0.433 317 E N -0.225 120.124 120.200 0.249 0.000 2.057 317 E HA 0.053 4.403 4.350 -0.001 0.000 0.190 317 E C 1.467 178.231 176.600 0.273 0.000 0.969 317 E CA 0.339 56.904 56.400 0.276 0.000 0.812 317 E CB -0.172 29.744 29.700 0.359 0.000 0.777 317 E HN 0.196 nan 8.360 nan 0.000 0.455 318 F N 1.270 121.274 119.950 0.090 0.000 2.128 318 F HA -0.030 4.497 4.527 -0.001 0.000 0.295 318 F C 2.284 178.126 175.800 0.071 0.000 1.100 318 F CA 1.405 59.397 58.000 -0.013 0.000 1.260 318 F CB -0.223 38.732 39.000 -0.074 0.000 1.009 318 F HN 0.039 nan 8.300 nan 0.000 0.476 319 G N -1.212 107.782 108.800 0.324 0.000 2.433 319 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.216 319 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.216 319 G C 1.500 176.495 174.900 0.157 0.000 1.186 319 G CA 0.976 46.219 45.100 0.238 0.000 0.779 319 G HN 0.441 nan 8.290 nan 0.000 0.543 320 Y N 1.944 122.308 120.300 0.107 0.000 2.165 320 Y HA -0.154 4.395 4.550 -0.001 0.000 0.286 320 Y C 3.161 179.063 175.900 0.004 0.000 1.155 320 Y CA 1.905 60.046 58.100 0.068 0.000 1.164 320 Y CB -0.144 38.382 38.460 0.109 0.000 0.978 320 Y HN 0.229 nan 8.280 nan 0.000 0.513 321 S N 0.318 116.070 115.700 0.088 0.000 2.382 321 S HA -0.194 4.276 4.470 -0.001 0.000 0.228 321 S C 1.753 176.244 174.600 -0.181 0.000 1.027 321 S CA 1.291 59.459 58.200 -0.054 0.000 0.991 321 S CB -0.372 62.765 63.200 -0.104 0.000 0.823 321 S HN 0.572 nan 8.310 nan 0.000 0.469 322 N N 0.742 119.318 118.700 -0.207 0.000 2.244 322 N HA 0.009 4.748 4.740 -0.001 0.000 0.183 322 N C 1.711 177.110 175.510 -0.185 0.000 1.016 322 N CA 0.597 53.526 53.050 -0.203 0.000 0.866 322 N CB -0.037 38.340 38.487 -0.183 0.000 0.980 322 N HN 0.210 nan 8.380 nan 0.000 0.430 323 R N 0.872 121.246 120.500 -0.211 0.000 2.115 323 R HA 0.020 4.359 4.340 -0.001 0.000 0.230 323 R C 2.216 178.342 176.300 -0.291 0.000 1.111 323 R CA 0.389 56.341 56.100 -0.247 0.000 0.976 323 R CB -0.992 29.144 30.300 -0.273 0.000 0.870 323 R HN 0.097 nan 8.270 nan 0.000 0.445 324 V N 0.635 120.339 119.914 -0.349 0.000 2.343 324 V HA -0.194 3.926 4.120 -0.001 0.000 0.247 324 V C 2.518 178.504 176.094 -0.181 0.000 1.051 324 V CA 1.514 63.649 62.300 -0.275 0.000 1.036 324 V CB -0.448 31.245 31.823 -0.216 0.000 0.654 324 V HN 0.010 nan 8.190 nan 0.000 0.451 325 V N 0.103 119.920 119.914 -0.162 0.000 2.358 325 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 325 V C 2.274 178.294 176.094 -0.124 0.000 1.047 325 V CA 2.087 64.310 62.300 -0.127 0.000 1.035 325 V CB -0.688 31.060 31.823 -0.125 0.000 0.658 325 V HN 0.547 nan 8.190 nan 0.000 0.452 326 D N -0.072 120.240 120.400 -0.147 0.000 2.144 326 D HA -0.152 4.487 4.640 -0.001 0.000 0.199 326 D C 1.953 178.164 176.300 -0.149 0.000 0.984 326 D CA 1.101 55.014 54.000 -0.146 0.000 0.834 326 D CB -0.267 40.427 40.800 -0.177 0.000 0.955 326 D HN 0.338 nan 8.370 nan 0.000 0.465 327 L N 0.339 121.455 121.223 -0.178 0.000 2.017 327 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 327 L C 2.233 179.001 176.870 -0.169 0.000 1.073 327 L CA 1.506 56.232 54.840 -0.190 0.000 0.745 327 L CB -0.456 41.480 42.059 -0.206 0.000 0.894 327 L HN -0.030 nan 8.230 nan 0.000 0.432 328 M N -1.163 118.359 119.600 -0.131 0.000 2.159 328 M HA -0.166 4.313 4.480 -0.001 0.000 0.263 328 M C 2.253 178.571 176.300 0.030 0.000 1.063 328 M CA 1.612 56.891 55.300 -0.036 0.000 1.110 328 M CB -0.586 32.051 32.600 0.061 0.000 1.374 328 M HN 0.443 nan 8.290 nan 0.000 0.411 329 A N -0.574 122.232 122.820 -0.024 0.000 1.933 329 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 329 A C 2.035 179.614 177.584 -0.008 0.000 1.175 329 A CA 1.657 53.680 52.037 -0.023 0.000 0.628 329 A CB -1.159 17.816 19.000 -0.043 0.000 0.814 329 A HN 0.581 nan 8.150 nan 0.000 0.444 330 H N -0.532 118.472 119.070 -0.110 0.000 2.357 330 H HA -0.040 4.516 4.556 -0.001 0.000 0.301 330 H C 2.003 177.276 175.328 -0.091 0.000 1.082 330 H CA 1.899 57.893 56.048 -0.091 0.000 1.342 330 H CB -0.163 29.531 29.762 -0.113 0.000 1.389 330 H HN 0.474 nan 8.280 nan 0.000 0.511 331 M N 0.391 119.842 119.600 -0.249 0.000 2.108 331 M HA -0.145 4.335 4.480 -0.001 0.000 0.261 331 M C 2.840 179.134 176.300 -0.010 0.000 1.066 331 M CA 1.642 56.744 55.300 -0.330 0.000 1.107 331 M CB -0.219 32.048 32.600 -0.555 0.000 1.356 331 M HN 0.335 nan 8.290 nan 0.000 0.406 332 A N 0.216 123.082 122.820 0.076 0.000 1.972 332 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 332 A C 2.260 179.831 177.584 -0.022 0.000 1.169 332 A CA 2.046 54.114 52.037 0.051 0.000 0.635 332 A CB -0.984 17.999 19.000 -0.029 0.000 0.810 332 A HN 0.604 nan 8.150 nan 0.000 0.446 333 S N -0.503 115.152 115.700 -0.074 0.000 2.474 333 S HA -0.082 4.388 4.470 -0.001 0.000 0.235 333 S C 1.504 176.057 174.600 -0.077 0.000 0.997 333 S CA 1.411 59.562 58.200 -0.081 0.000 0.949 333 S CB -0.237 62.904 63.200 -0.098 0.000 0.766 333 S HN 0.625 nan 8.310 nan 0.000 0.517 334 K N 0.501 120.856 120.400 -0.076 0.000 2.367 334 K HA 0.226 4.545 4.320 -0.001 0.000 0.194 334 K C 0.429 177.034 176.600 0.008 0.000 1.027 334 K CA -0.081 56.185 56.287 -0.035 0.000 1.075 334 K CB 0.245 32.733 32.500 -0.019 0.000 0.845 334 K HN 0.409 nan 8.250 nan 0.000 0.529 335 E N 0.000 120.217 120.200 0.029 0.000 2.725 335 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 335 E CA 0.000 56.422 56.400 0.037 0.000 0.976 335 E CB 0.000 29.726 29.700 0.044 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440