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 2clo_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERYENLFAQL NDRREGAFVP FVTLGDPGIE QSLKIIDTLI DAGADALELG DATA SEQUENCE VPFSDPLADG PTIQNANLRA FAAGVTPAQC FEMLALIREK HPTIPIGLLM DATA SEQUENCE YANLVFNNGI DAFYARCEQV GVDSVLVADV PVEESAPFRQ AALRHNIAPI DATA SEQUENCE FICPPNADDD LLRQVASYGR GYTYLLSRSG VTGXXXXXXX XXHHLIEKLK DATA SEQUENCE EYHAAPALQG FGISSPEQVS AAVRAGAAGA ISGSAIVKII EKNLASPKQM DATA SEQUENCE LAELRSFVSA MKAASRA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.651 176.600 0.085 0.000 1.382 2 E CA 0.000 56.469 56.400 0.115 0.000 0.976 2 E CB 0.000 29.747 29.700 0.079 0.000 0.812 3 R N -0.145 120.369 120.500 0.023 0.000 2.120 3 R HA -0.058 4.281 4.340 -0.001 0.000 0.234 3 R C 1.999 178.229 176.300 -0.118 0.000 1.123 3 R CA 1.655 57.703 56.100 -0.087 0.000 0.975 3 R CB -0.189 29.996 30.300 -0.192 0.000 0.866 3 R HN 0.250 nan 8.270 nan 0.000 0.446 4 Y N 0.833 121.161 120.300 0.047 0.000 2.220 4 Y HA -0.152 4.398 4.550 -0.001 0.000 0.291 4 Y C 2.450 178.422 175.900 0.119 0.000 1.129 4 Y CA 1.190 59.310 58.100 0.033 0.000 1.161 4 Y CB -0.317 38.292 38.460 0.249 0.000 0.997 4 Y HN 0.115 nan 8.280 nan 0.000 0.522 5 E N 0.127 120.531 120.200 0.341 0.000 2.085 5 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 5 E C 1.661 178.373 176.600 0.187 0.000 0.994 5 E CA 1.422 57.993 56.400 0.286 0.000 0.801 5 E CB -0.009 29.812 29.700 0.201 0.000 0.743 5 E HN 0.426 nan 8.360 nan 0.000 0.453 6 N N 0.652 119.413 118.700 0.100 0.000 2.171 6 N HA -0.147 4.592 4.740 -0.001 0.000 0.184 6 N C 1.874 177.393 175.510 0.014 0.000 1.021 6 N CA 0.683 53.763 53.050 0.049 0.000 0.854 6 N CB -0.476 38.022 38.487 0.017 0.000 0.994 6 N HN 0.175 nan 8.380 nan 0.000 0.426 7 L N 0.383 121.564 121.223 -0.069 0.000 1.989 7 L HA -0.065 4.274 4.340 -0.001 0.000 0.211 7 L C 1.765 178.562 176.870 -0.123 0.000 1.071 7 L CA 1.626 56.362 54.840 -0.173 0.000 0.749 7 L CB -0.873 40.963 42.059 -0.371 0.000 0.890 7 L HN -0.058 nan 8.230 nan 0.000 0.431 8 F N 0.056 120.056 119.950 0.084 0.000 2.216 8 F HA -0.079 4.447 4.527 -0.000 0.000 0.300 8 F C 2.514 178.343 175.800 0.048 0.000 1.085 8 F CA 1.030 59.072 58.000 0.070 0.000 1.326 8 F CB -1.409 37.644 39.000 0.088 0.000 1.027 8 F HN 0.222 nan 8.300 nan 0.000 0.497 9 A N -0.374 122.573 122.820 0.213 0.000 1.898 9 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 9 A C 2.149 179.786 177.584 0.088 0.000 1.181 9 A CA 1.480 53.596 52.037 0.130 0.000 0.620 9 A CB -0.686 18.375 19.000 0.101 0.000 0.819 9 A HN 0.433 nan 8.150 nan 0.000 0.442 10 Q N -0.352 119.487 119.800 0.065 0.000 2.046 10 Q HA -0.020 4.319 4.340 -0.001 0.000 0.200 10 Q C 2.063 178.090 176.000 0.045 0.000 0.975 10 Q CA 1.350 57.176 55.803 0.039 0.000 0.836 10 Q CB -0.320 28.425 28.738 0.013 0.000 0.896 10 Q HN 0.649 nan 8.270 nan 0.000 0.428 11 L N 0.734 121.993 121.223 0.060 0.000 2.083 11 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 11 L C 2.216 179.134 176.870 0.081 0.000 1.083 11 L CA 1.113 55.996 54.840 0.072 0.000 0.752 11 L CB -0.453 41.668 42.059 0.104 0.000 0.899 11 L HN 0.303 nan 8.230 nan 0.000 0.433 12 N N 0.113 118.873 118.700 0.100 0.000 2.166 12 N HA -0.214 4.525 4.740 -0.001 0.000 0.186 12 N C 1.466 177.005 175.510 0.048 0.000 1.019 12 N CA 1.380 54.475 53.050 0.074 0.000 0.856 12 N CB -0.006 38.527 38.487 0.077 0.000 0.993 12 N HN 0.200 nan 8.380 nan 0.000 0.426 13 D N -0.409 120.018 120.400 0.045 0.000 2.310 13 D HA -0.059 4.581 4.640 -0.001 0.000 0.212 13 D C 1.054 177.369 176.300 0.026 0.000 0.965 13 D CA 0.700 54.719 54.000 0.031 0.000 0.879 13 D CB 0.041 40.858 40.800 0.029 0.000 0.921 13 D HN 0.431 nan 8.370 nan 0.000 0.510 14 R N 0.044 120.562 120.500 0.029 0.000 2.397 14 R HA 0.182 4.521 4.340 -0.001 0.000 0.241 14 R C -0.010 176.304 176.300 0.023 0.000 0.914 14 R CA -0.403 55.711 56.100 0.023 0.000 1.071 14 R CB 0.698 31.011 30.300 0.022 0.000 1.116 14 R HN -0.176 nan 8.270 nan 0.000 0.524 15 R N 1.873 122.390 120.500 0.028 0.000 3.416 15 R HA -0.187 4.153 4.340 -0.001 0.000 0.263 15 R C -0.716 175.601 176.300 0.028 0.000 1.053 15 R CA 1.162 57.277 56.100 0.025 0.000 0.705 15 R CB -1.862 28.448 30.300 0.016 0.000 1.124 15 R HN 0.636 nan 8.270 nan 0.000 0.444 16 E N -1.421 118.803 120.200 0.039 0.000 2.312 16 E HA 0.701 5.051 4.350 -0.001 0.000 0.267 16 E C 0.244 176.883 176.600 0.065 0.000 0.894 16 E CA -0.793 55.632 56.400 0.041 0.000 0.773 16 E CB 1.877 31.597 29.700 0.033 0.000 1.241 16 E HN 0.130 nan 8.360 nan 0.000 0.432 17 G N 0.234 109.074 108.800 0.065 0.000 2.502 17 G HA2 0.555 4.515 3.960 -0.001 0.000 0.305 17 G HA3 0.555 4.515 3.960 -0.001 0.000 0.305 17 G C -0.798 174.168 174.900 0.110 0.000 1.190 17 G CA -0.493 44.663 45.100 0.094 0.000 0.933 17 G HN 0.632 nan 8.290 nan 0.000 0.503 18 A N -0.479 122.425 122.820 0.141 0.000 2.312 18 A HA 0.666 4.986 4.320 -0.001 0.000 0.326 18 A C -1.342 176.327 177.584 0.142 0.000 1.172 18 A CA -0.538 51.566 52.037 0.112 0.000 0.821 18 A CB 0.979 20.032 19.000 0.088 0.000 1.166 18 A HN 0.789 nan 8.150 nan 0.000 0.493 19 F N 3.145 123.083 119.950 -0.020 0.000 2.427 19 F HA 0.584 5.110 4.527 -0.001 0.000 0.348 19 F C -0.946 174.840 175.800 -0.023 0.000 1.125 19 F CA -1.006 56.980 58.000 -0.024 0.000 0.989 19 F CB 1.666 40.647 39.000 -0.033 0.000 1.165 19 F HN 0.247 nan 8.300 nan 0.000 0.442 20 V N 8.825 128.299 119.914 -0.734 0.000 2.349 20 V HA 0.416 4.536 4.120 -0.001 0.000 0.284 20 V C -2.226 173.467 176.094 -0.669 0.000 1.014 20 V CA -1.544 60.409 62.300 -0.579 0.000 0.826 20 V CB 1.339 32.987 31.823 -0.292 0.000 1.009 20 V HN 0.620 nan 8.190 nan 0.000 0.431 21 P HA 0.406 nan 4.420 nan 0.000 0.282 21 P C -1.170 176.117 177.300 -0.022 0.000 1.259 21 P CA -0.461 62.473 63.100 -0.276 0.000 0.826 21 P CB 1.720 33.338 31.700 -0.136 0.000 1.064 22 F N 3.022 122.944 119.950 -0.046 0.000 2.532 22 F HA 0.583 5.110 4.527 -0.001 0.000 0.321 22 F C -1.143 174.660 175.800 0.005 0.000 1.089 22 F CA -0.608 57.390 58.000 -0.004 0.000 0.926 22 F CB 1.606 40.626 39.000 0.033 0.000 1.168 22 F HN 0.297 nan 8.300 nan 0.000 0.459 23 V N 0.887 120.123 119.914 -1.129 0.000 3.188 23 V HA 0.628 4.748 4.120 -0.001 0.000 0.305 23 V C -0.811 174.636 176.094 -1.079 0.000 1.232 23 V CA -0.839 60.970 62.300 -0.818 0.000 1.043 23 V CB 1.304 32.920 31.823 -0.344 0.000 1.068 23 V HN 0.793 nan 8.190 nan 0.000 0.439 24 T N 3.443 117.690 114.554 -0.511 0.000 2.771 24 T HA 0.576 4.925 4.350 -0.001 0.000 0.291 24 T C 0.021 174.589 174.700 -0.219 0.000 0.954 24 T CA -0.195 61.734 62.100 -0.285 0.000 1.045 24 T CB 0.702 69.532 68.868 -0.064 0.000 0.917 24 T HN 0.628 nan 8.240 nan 0.000 0.484 25 L N 3.071 124.176 121.223 -0.197 0.000 2.513 25 L HA 0.318 4.657 4.340 -0.001 0.000 0.272 25 L C 1.544 178.333 176.870 -0.135 0.000 1.187 25 L CA 0.574 55.320 54.840 -0.158 0.000 0.895 25 L CB 0.103 42.072 42.059 -0.149 0.000 1.147 25 L HN 1.063 nan 8.230 nan 0.000 0.483 26 G N 2.025 110.760 108.800 -0.109 0.000 2.175 26 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.244 26 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.244 26 G C -0.103 174.748 174.900 -0.082 0.000 0.982 26 G CA 0.102 45.147 45.100 -0.092 0.000 0.641 26 G HN 0.686 nan 8.290 nan 0.000 0.527 27 D N 0.561 120.910 120.400 -0.086 0.000 2.280 27 D HA 0.551 5.191 4.640 -0.001 0.000 0.236 27 D C -0.543 175.726 176.300 -0.051 0.000 1.082 27 D CA -2.031 51.931 54.000 -0.063 0.000 0.834 27 D CB 1.641 42.404 40.800 -0.061 0.000 1.100 27 D HN 0.084 nan 8.370 nan 0.000 0.486 28 P HA 0.228 nan 4.420 nan 0.000 0.255 28 P C 0.151 177.437 177.300 -0.024 0.000 1.248 28 P CA -0.005 63.080 63.100 -0.026 0.000 0.807 28 P CB 0.706 32.396 31.700 -0.017 0.000 1.150 29 G N -0.808 107.974 108.800 -0.030 0.000 2.623 29 G HA2 0.345 4.304 3.960 -0.001 0.000 0.290 29 G HA3 0.345 4.304 3.960 -0.001 0.000 0.290 29 G C 0.348 175.229 174.900 -0.031 0.000 1.437 29 G CA -0.613 44.472 45.100 -0.025 0.000 0.798 29 G HN -0.141 nan 8.290 nan 0.000 0.488 30 I N -0.184 120.370 120.570 -0.026 0.000 2.179 30 I HA -0.141 4.029 4.170 -0.001 0.000 0.242 30 I C 2.647 178.751 176.117 -0.021 0.000 1.088 30 I CA 1.290 62.574 61.300 -0.027 0.000 1.357 30 I CB -0.019 37.970 38.000 -0.018 0.000 1.051 30 I HN 0.486 nan 8.210 nan 0.000 0.409 31 E N 0.488 120.680 120.200 -0.014 0.000 2.031 31 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 31 E C 2.024 178.617 176.600 -0.012 0.000 0.994 31 E CA 1.193 57.587 56.400 -0.010 0.000 0.800 31 E CB -0.265 29.431 29.700 -0.006 0.000 0.752 31 E HN 0.290 nan 8.360 nan 0.000 0.447 32 Q N -0.035 119.756 119.800 -0.015 0.000 2.170 32 Q HA -0.079 4.261 4.340 -0.001 0.000 0.203 32 Q C 2.190 178.176 176.000 -0.024 0.000 0.976 32 Q CA 1.719 57.512 55.803 -0.016 0.000 0.858 32 Q CB -0.521 28.207 28.738 -0.017 0.000 0.907 32 Q HN 0.180 nan 8.270 nan 0.000 0.433 33 S N -0.975 114.705 115.700 -0.033 0.000 2.368 33 S HA -0.055 4.415 4.470 -0.001 0.000 0.224 33 S C 1.756 176.332 174.600 -0.040 0.000 1.029 33 S CA 1.018 59.189 58.200 -0.048 0.000 0.988 33 S CB -0.253 62.909 63.200 -0.063 0.000 0.838 33 S HN 0.509 nan 8.310 nan 0.000 0.462 34 L N 0.766 121.973 121.223 -0.026 0.000 2.083 34 L HA -0.095 4.245 4.340 -0.001 0.000 0.209 34 L C 2.593 179.464 176.870 0.001 0.000 1.083 34 L CA 1.337 56.171 54.840 -0.010 0.000 0.752 34 L CB -0.394 41.664 42.059 -0.002 0.000 0.899 34 L HN 0.299 nan 8.230 nan 0.000 0.433 35 K N 0.012 120.410 120.400 -0.002 0.000 2.103 35 K HA -0.066 4.254 4.320 -0.001 0.000 0.204 35 K C 2.072 178.671 176.600 -0.001 0.000 1.052 35 K CA 1.012 57.302 56.287 0.004 0.000 0.945 35 K CB -0.054 32.447 32.500 0.002 0.000 0.722 35 K HN 0.231 nan 8.250 nan 0.000 0.443 36 I N 1.277 121.839 120.570 -0.014 0.000 2.179 36 I HA -0.293 3.876 4.170 -0.001 0.000 0.242 36 I C 2.250 178.352 176.117 -0.026 0.000 1.088 36 I CA 1.352 62.640 61.300 -0.020 0.000 1.357 36 I CB -0.238 37.741 38.000 -0.035 0.000 1.051 36 I HN 0.108 nan 8.210 nan 0.000 0.409 37 I N 0.547 121.093 120.570 -0.040 0.000 2.208 37 I HA -0.314 3.856 4.170 -0.001 0.000 0.245 37 I C 1.986 178.063 176.117 -0.066 0.000 1.097 37 I CA 1.354 62.617 61.300 -0.061 0.000 1.363 37 I CB -0.514 37.447 38.000 -0.065 0.000 1.051 37 I HN 0.255 nan 8.210 nan 0.000 0.413 38 D N 0.341 120.732 120.400 -0.016 0.000 2.144 38 D HA -0.121 4.519 4.640 -0.001 0.000 0.200 38 D C 2.222 178.520 176.300 -0.004 0.000 0.978 38 D CA 1.391 55.399 54.000 0.013 0.000 0.833 38 D CB -0.257 40.598 40.800 0.091 0.000 0.961 38 D HN 0.271 nan 8.370 nan 0.000 0.470 39 T N 1.031 115.587 114.554 0.003 0.000 2.777 39 T HA -0.091 4.258 4.350 -0.001 0.000 0.266 39 T C 1.937 176.646 174.700 0.016 0.000 1.040 39 T CA 0.398 62.507 62.100 0.014 0.000 1.141 39 T CB -0.127 68.753 68.868 0.020 0.000 0.868 39 T HN 0.003 nan 8.240 nan 0.000 0.444 40 L N 0.792 122.018 121.223 0.005 0.000 2.012 40 L HA 0.007 4.346 4.340 -0.001 0.000 0.210 40 L C 2.305 179.174 176.870 -0.002 0.000 1.073 40 L CA 1.444 56.299 54.840 0.025 0.000 0.748 40 L CB -0.832 41.227 42.059 0.002 0.000 0.891 40 L HN 0.312 nan 8.230 nan 0.000 0.431 41 I N -0.809 119.715 120.570 -0.077 0.000 2.252 41 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 41 I C 2.074 178.162 176.117 -0.048 0.000 1.102 41 I CA 1.559 62.786 61.300 -0.121 0.000 1.385 41 I CB -0.354 37.450 38.000 -0.328 0.000 1.064 41 I HN 0.257 nan 8.210 nan 0.000 0.414 42 D N 0.806 121.195 120.400 -0.019 0.000 2.264 42 D HA -0.089 4.550 4.640 -0.001 0.000 0.208 42 D C 2.020 178.332 176.300 0.020 0.000 0.966 42 D CA 1.027 55.036 54.000 0.014 0.000 0.864 42 D CB 0.192 41.009 40.800 0.028 0.000 0.933 42 D HN 0.306 nan 8.370 nan 0.000 0.499 43 A N -0.961 121.876 122.820 0.029 0.000 2.072 43 A HA 0.442 4.761 4.320 -0.001 0.000 0.216 43 A C 1.834 179.444 177.584 0.043 0.000 1.156 43 A CA 1.104 53.165 52.037 0.041 0.000 0.701 43 A CB 0.025 19.065 19.000 0.066 0.000 0.816 43 A HN 0.377 nan 8.150 nan 0.000 0.458 44 G N -2.584 106.247 108.800 0.051 0.000 2.321 44 G HA2 0.282 4.242 3.960 -0.001 0.000 0.174 44 G HA3 0.282 4.242 3.960 -0.001 0.000 0.174 44 G C 0.271 175.235 174.900 0.107 0.000 1.008 44 G CA -0.032 45.105 45.100 0.061 0.000 0.739 44 G HN 1.268 nan 8.290 nan 0.000 0.502 45 A N 0.677 123.558 122.820 0.100 0.000 2.524 45 A HA 0.489 4.809 4.320 -0.001 0.000 0.250 45 A C 1.142 178.718 177.584 -0.015 0.000 1.078 45 A CA 0.922 52.998 52.037 0.064 0.000 0.761 45 A CB 0.248 19.239 19.000 -0.016 0.000 1.012 45 A HN 0.202 nan 8.150 nan 0.000 0.500 46 D N 1.084 121.467 120.400 -0.028 0.000 2.249 46 D HA 0.274 4.914 4.640 -0.001 0.000 0.205 46 D C 0.786 177.006 176.300 -0.134 0.000 0.962 46 D CA 1.728 55.684 54.000 -0.074 0.000 0.860 46 D CB 0.334 41.096 40.800 -0.064 0.000 0.955 46 D HN 0.734 nan 8.370 nan 0.000 0.505 47 A N -0.203 122.533 122.820 -0.141 0.000 2.581 47 A HA 0.677 4.997 4.320 -0.001 0.000 0.290 47 A C -1.698 175.814 177.584 -0.121 0.000 1.119 47 A CA -0.613 51.340 52.037 -0.140 0.000 0.670 47 A CB 1.011 19.948 19.000 -0.106 0.000 1.280 47 A HN 0.028 nan 8.150 nan 0.000 0.425 48 L N 0.013 121.192 121.223 -0.074 0.000 2.370 48 L HA 0.737 5.076 4.340 -0.001 0.000 0.266 48 L C -0.801 176.091 176.870 0.037 0.000 1.002 48 L CA -0.737 54.070 54.840 -0.055 0.000 0.818 48 L CB 2.215 44.226 42.059 -0.081 0.000 1.325 48 L HN 0.774 nan 8.230 nan 0.000 0.418 49 E N 2.673 122.906 120.200 0.055 0.000 2.182 49 E HA 0.545 4.895 4.350 -0.001 0.000 0.258 49 E C -1.657 174.965 176.600 0.036 0.000 0.879 49 E CA -0.196 56.320 56.400 0.194 0.000 0.754 49 E CB 1.160 31.088 29.700 0.379 0.000 1.162 49 E HN 0.387 nan 8.360 nan 0.000 0.419 50 L N 3.266 124.491 121.223 0.002 0.000 2.313 50 L HA 0.720 5.060 4.340 -0.001 0.000 0.283 50 L C 0.654 177.492 176.870 -0.053 0.000 1.013 50 L CA -1.205 53.532 54.840 -0.171 0.000 0.816 50 L CB 2.143 44.122 42.059 -0.133 0.000 1.236 50 L HN 0.586 nan 8.230 nan 0.000 0.419 51 G N 2.343 111.061 108.800 -0.137 0.000 2.367 51 G HA2 0.521 4.480 3.960 -0.001 0.000 0.314 51 G HA3 0.521 4.480 3.960 -0.001 0.000 0.314 51 G C -0.629 174.281 174.900 0.016 0.000 1.130 51 G CA -0.377 44.798 45.100 0.126 0.000 0.864 51 G HN 0.288 nan 8.290 nan 0.000 0.486 52 V N 4.206 124.150 119.914 0.050 0.000 2.383 52 V HA 0.208 4.328 4.120 -0.001 0.000 0.275 52 V C -1.817 174.311 176.094 0.056 0.000 1.036 52 V CA -1.384 60.915 62.300 -0.001 0.000 0.889 52 V CB 1.580 33.404 31.823 0.001 0.000 0.985 52 V HN 0.585 nan 8.190 nan 0.000 0.459 53 P HA 0.001 nan 4.420 nan 0.000 0.258 53 P C -0.971 176.367 177.300 0.063 0.000 1.172 53 P CA 0.500 63.454 63.100 -0.244 0.000 0.762 53 P CB 0.001 31.220 31.700 -0.801 0.000 0.764 54 F N 2.517 122.556 119.950 0.149 0.000 2.551 54 F HA 0.313 4.840 4.527 -0.001 0.000 0.316 54 F C 1.417 177.460 175.800 0.404 0.000 1.089 54 F CA -0.782 57.405 58.000 0.311 0.000 0.915 54 F CB 1.537 40.611 39.000 0.123 0.000 1.186 54 F HN 0.281 nan 8.300 nan 0.000 0.456 55 S N 1.102 116.478 115.700 -0.541 0.000 2.399 55 S HA -0.076 4.394 4.470 -0.001 0.000 0.231 55 S C 0.087 174.280 174.600 -0.679 0.000 1.022 55 S CA 1.382 59.177 58.200 -0.675 0.000 0.983 55 S CB -0.266 62.496 63.200 -0.730 0.000 0.803 55 S HN 0.660 nan 8.310 nan 0.000 0.480 56 D N 2.536 122.252 120.400 -1.139 0.000 2.513 56 D HA 0.232 4.872 4.640 -0.001 0.000 0.295 56 D C -2.873 173.194 176.300 -0.388 0.000 1.202 56 D CA -1.135 52.521 54.000 -0.573 0.000 0.849 56 D CB 1.460 42.001 40.800 -0.431 0.000 1.116 56 D HN 0.335 nan 8.370 nan 0.000 0.502 57 P HA 0.038 nan 4.420 nan 0.000 0.241 57 P C 1.115 178.346 177.300 -0.114 0.000 1.760 57 P CA -0.382 62.430 63.100 -0.480 0.000 1.081 57 P CB -0.090 31.589 31.700 -0.036 0.000 1.975 58 L N -1.112 120.061 121.223 -0.084 0.000 2.700 58 L HA 0.202 4.542 4.340 -0.001 0.000 0.240 58 L C 1.553 178.516 176.870 0.156 0.000 1.162 58 L CA 1.193 56.070 54.840 0.062 0.000 0.874 58 L CB -1.252 40.845 42.059 0.064 0.000 1.001 58 L HN 0.121 nan 8.230 nan 0.000 0.447 59 A N -2.142 120.844 122.820 0.277 0.000 2.469 59 A HA 0.286 4.605 4.320 -0.001 0.000 0.245 59 A C 0.337 178.007 177.584 0.143 0.000 1.221 59 A CA -0.292 51.877 52.037 0.221 0.000 0.946 59 A CB 0.001 19.131 19.000 0.217 0.000 1.049 59 A HN 0.366 nan 8.150 nan 0.000 0.529 60 D N -0.132 120.341 120.400 0.121 0.000 2.198 60 D HA 0.479 5.119 4.640 -0.001 0.000 0.247 60 D C 0.389 176.682 176.300 -0.010 0.000 1.010 60 D CA 0.073 54.081 54.000 0.013 0.000 0.880 60 D CB 1.924 42.753 40.800 0.049 0.000 1.209 60 D HN 0.180 nan 8.370 nan 0.000 0.451 61 G N 0.728 109.491 108.800 -0.062 0.000 2.563 61 G HA2 0.240 4.199 3.960 -0.001 0.000 0.283 61 G HA3 0.240 4.199 3.960 -0.001 0.000 0.283 61 G C -1.721 173.168 174.900 -0.019 0.000 1.309 61 G CA -0.800 44.276 45.100 -0.040 0.000 1.022 61 G HN 0.207 nan 8.290 nan 0.000 0.501 62 P HA -0.105 nan 4.420 nan 0.000 0.216 62 P C 2.052 179.354 177.300 0.004 0.000 1.153 62 P CA 1.973 65.072 63.100 -0.002 0.000 0.858 62 P CB 0.017 31.715 31.700 -0.003 0.000 0.789 63 T N -0.317 114.235 114.554 -0.002 0.000 2.622 63 T HA -0.150 4.200 4.350 -0.001 0.000 0.266 63 T C 1.644 176.364 174.700 0.033 0.000 1.047 63 T CA 1.316 63.421 62.100 0.009 0.000 1.159 63 T CB -0.868 68.000 68.868 0.000 0.000 0.863 63 T HN -0.059 nan 8.240 nan 0.000 0.422 64 I N 1.571 122.161 120.570 0.033 0.000 2.394 64 I HA -0.080 4.090 4.170 -0.001 0.000 0.251 64 I C 2.508 178.677 176.117 0.087 0.000 1.136 64 I CA 0.812 62.164 61.300 0.086 0.000 1.425 64 I CB -1.327 36.703 38.000 0.050 0.000 1.079 64 I HN 0.330 nan 8.210 nan 0.000 0.425 65 Q N 0.272 120.104 119.800 0.053 0.000 2.077 65 Q HA -0.222 4.118 4.340 -0.001 0.000 0.206 65 Q C 1.951 177.986 176.000 0.058 0.000 0.989 65 Q CA 1.632 57.465 55.803 0.050 0.000 0.853 65 Q CB -0.188 28.563 28.738 0.023 0.000 0.907 65 Q HN 0.527 nan 8.270 nan 0.000 0.418 66 N N -0.121 118.606 118.700 0.045 0.000 2.331 66 N HA -0.072 4.668 4.740 -0.001 0.000 0.180 66 N C 1.512 177.051 175.510 0.048 0.000 1.019 66 N CA 1.020 54.095 53.050 0.042 0.000 0.881 66 N CB -0.062 38.440 38.487 0.026 0.000 0.972 66 N HN 0.219 nan 8.380 nan 0.000 0.435 67 A N 1.625 124.480 122.820 0.059 0.000 1.898 67 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 67 A C 2.083 179.690 177.584 0.039 0.000 1.181 67 A CA 1.046 53.115 52.037 0.052 0.000 0.620 67 A CB -0.376 18.680 19.000 0.093 0.000 0.819 67 A HN 0.247 nan 8.150 nan 0.000 0.442 68 N N -0.335 118.408 118.700 0.071 0.000 2.120 68 N HA -0.127 4.612 4.740 -0.001 0.000 0.188 68 N C 1.643 177.221 175.510 0.113 0.000 1.024 68 N CA 1.381 54.463 53.050 0.053 0.000 0.852 68 N CB -0.338 38.237 38.487 0.147 0.000 1.003 68 N HN 0.346 nan 8.380 nan 0.000 0.424 69 L N 2.120 123.437 121.223 0.157 0.000 2.017 69 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 69 L C 2.378 179.327 176.870 0.132 0.000 1.073 69 L CA 1.469 56.419 54.840 0.184 0.000 0.745 69 L CB -0.368 41.750 42.059 0.097 0.000 0.894 69 L HN 0.043 nan 8.230 nan 0.000 0.432 70 R N -1.035 119.503 120.500 0.064 0.000 2.091 70 R HA -0.156 4.183 4.340 -0.001 0.000 0.238 70 R C 2.197 178.506 176.300 0.015 0.000 1.136 70 R CA 1.335 57.456 56.100 0.034 0.000 0.959 70 R CB -0.677 29.630 30.300 0.012 0.000 0.856 70 R HN 0.476 nan 8.270 nan 0.000 0.437 71 A N 0.720 123.518 122.820 -0.037 0.000 1.902 71 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 71 A C 1.877 179.397 177.584 -0.106 0.000 1.181 71 A CA 1.241 53.207 52.037 -0.118 0.000 0.623 71 A CB -0.582 18.278 19.000 -0.233 0.000 0.818 71 A HN 0.194 nan 8.150 nan 0.000 0.443 72 F N 0.166 120.120 119.950 0.006 0.000 2.234 72 F HA -0.038 4.489 4.527 -0.001 0.000 0.299 72 F C 2.700 178.499 175.800 -0.002 0.000 1.087 72 F CA 0.552 58.552 58.000 0.001 0.000 1.340 72 F CB -0.557 38.436 39.000 -0.011 0.000 1.031 72 F HN 0.259 nan 8.300 nan 0.000 0.500 73 A N -0.401 122.521 122.820 0.170 0.000 2.070 73 A HA 0.049 4.369 4.320 -0.001 0.000 0.220 73 A C 2.220 179.844 177.584 0.065 0.000 1.159 73 A CA 1.453 53.547 52.037 0.095 0.000 0.656 73 A CB -0.988 18.049 19.000 0.062 0.000 0.800 73 A HN 0.243 nan 8.150 nan 0.000 0.453 74 A N -1.831 121.019 122.820 0.050 0.000 2.275 74 A HA 0.437 4.757 4.320 -0.001 0.000 0.212 74 A C 1.682 179.288 177.584 0.036 0.000 1.201 74 A CA 1.037 53.090 52.037 0.027 0.000 0.843 74 A CB -0.835 18.165 19.000 0.000 0.000 0.873 74 A HN 1.806 nan 8.150 nan 0.000 0.492 75 G N -0.821 108.023 108.800 0.073 0.000 2.160 75 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.251 75 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.251 75 G C 0.196 175.136 174.900 0.065 0.000 1.008 75 G CA 0.180 45.333 45.100 0.089 0.000 0.724 75 G HN 0.780 nan 8.290 nan 0.000 0.514 76 V N 1.762 121.683 119.914 0.011 0.000 2.529 76 V HA 0.502 4.621 4.120 -0.001 0.000 0.292 76 V C 1.176 177.256 176.094 -0.022 0.000 1.028 76 V CA 0.886 63.161 62.300 -0.041 0.000 1.074 76 V CB 0.794 32.541 31.823 -0.127 0.000 0.958 76 V HN 0.854 nan 8.190 nan 0.000 0.481 77 T N 2.802 117.369 114.554 0.022 0.000 2.926 77 T HA 0.511 4.861 4.350 -0.001 0.000 0.289 77 T C -2.122 172.616 174.700 0.063 0.000 1.054 77 T CA -2.119 60.027 62.100 0.076 0.000 1.015 77 T CB 2.190 71.121 68.868 0.105 0.000 1.167 77 T HN 0.305 nan 8.240 nan 0.000 0.526 78 P HA 0.019 nan 4.420 nan 0.000 0.217 78 P C 1.657 179.075 177.300 0.197 0.000 1.150 78 P CA 1.488 64.671 63.100 0.138 0.000 0.832 78 P CB -0.277 31.561 31.700 0.231 0.000 0.787 79 A N -0.117 122.820 122.820 0.194 0.000 1.902 79 A HA -0.273 4.047 4.320 -0.001 0.000 0.217 79 A C 2.195 179.869 177.584 0.150 0.000 1.181 79 A CA 1.672 53.826 52.037 0.195 0.000 0.623 79 A CB -1.322 17.751 19.000 0.121 0.000 0.818 79 A HN 0.223 nan 8.150 nan 0.000 0.443 80 Q N -1.181 118.671 119.800 0.086 0.000 2.167 80 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 80 Q C 2.254 178.264 176.000 0.018 0.000 0.970 80 Q CA 1.354 57.185 55.803 0.047 0.000 0.855 80 Q CB -0.441 28.311 28.738 0.024 0.000 0.911 80 Q HN 0.753 nan 8.270 nan 0.000 0.438 81 C N -0.061 119.227 119.300 -0.020 0.000 2.429 81 C HA -0.106 4.354 4.460 -0.001 0.000 0.277 81 C C 2.247 177.146 174.990 -0.151 0.000 1.262 81 C CA 0.413 59.356 59.018 -0.124 0.000 1.733 81 C CB -0.956 26.654 27.740 -0.215 0.000 2.010 81 C HN 0.429 nan 8.230 nan 0.000 0.483 82 F N 1.232 121.171 119.950 -0.017 0.000 2.293 82 F HA -0.067 4.459 4.527 -0.001 0.000 0.300 82 F C 2.326 178.107 175.800 -0.032 0.000 1.086 82 F CA 1.374 59.350 58.000 -0.040 0.000 1.375 82 F CB -0.593 38.372 39.000 -0.059 0.000 1.045 82 F HN 0.357 nan 8.300 nan 0.000 0.516 83 E N -0.417 119.867 120.200 0.141 0.000 2.072 83 E HA -0.200 4.150 4.350 -0.001 0.000 0.190 83 E C 2.252 178.877 176.600 0.042 0.000 0.982 83 E CA 1.170 57.617 56.400 0.077 0.000 0.803 83 E CB -0.177 29.555 29.700 0.054 0.000 0.755 83 E HN 0.376 nan 8.360 nan 0.000 0.453 84 M N 0.374 119.983 119.600 0.015 0.000 2.117 84 M HA -0.177 4.303 4.480 -0.001 0.000 0.262 84 M C 2.257 178.555 176.300 -0.003 0.000 1.065 84 M CA 1.337 56.632 55.300 -0.007 0.000 1.114 84 M CB -0.230 32.348 32.600 -0.037 0.000 1.361 84 M HN 0.133 nan 8.290 nan 0.000 0.408 85 L N -0.309 120.908 121.223 -0.010 0.000 2.083 85 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 85 L C 2.814 179.706 176.870 0.036 0.000 1.083 85 L CA 1.185 56.026 54.840 0.001 0.000 0.752 85 L CB -0.887 41.162 42.059 -0.018 0.000 0.899 85 L HN 0.307 nan 8.230 nan 0.000 0.433 86 A N 0.136 122.989 122.820 0.054 0.000 1.902 86 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 86 A C 2.245 179.843 177.584 0.024 0.000 1.181 86 A CA 1.358 53.420 52.037 0.043 0.000 0.623 86 A CB -0.656 18.370 19.000 0.043 0.000 0.818 86 A HN 0.346 nan 8.150 nan 0.000 0.443 87 L N -0.545 120.690 121.223 0.020 0.000 2.046 87 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 87 L C 2.483 179.362 176.870 0.014 0.000 1.077 87 L CA 1.319 56.164 54.840 0.009 0.000 0.747 87 L CB -0.586 41.478 42.059 0.007 0.000 0.896 87 L HN 0.367 nan 8.230 nan 0.000 0.432 88 I N -0.366 120.226 120.570 0.037 0.000 2.226 88 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 88 I C 2.801 178.979 176.117 0.101 0.000 1.100 88 I CA 1.058 62.413 61.300 0.092 0.000 1.374 88 I CB -0.275 37.766 38.000 0.068 0.000 1.057 88 I HN 0.220 nan 8.210 nan 0.000 0.413 89 R N 1.523 122.055 120.500 0.053 0.000 2.115 89 R HA -0.135 4.204 4.340 -0.001 0.000 0.230 89 R C 1.918 178.223 176.300 0.008 0.000 1.111 89 R CA 1.488 57.612 56.100 0.040 0.000 0.976 89 R CB -0.401 29.916 30.300 0.028 0.000 0.870 89 R HN 0.384 nan 8.270 nan 0.000 0.445 90 E N -0.159 120.035 120.200 -0.010 0.000 2.204 90 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 90 E C 1.589 178.139 176.600 -0.084 0.000 0.989 90 E CA 1.179 57.558 56.400 -0.034 0.000 0.824 90 E CB 0.084 29.767 29.700 -0.028 0.000 0.756 90 E HN 0.352 nan 8.360 nan 0.000 0.477 91 K N -0.413 119.902 120.400 -0.141 0.000 2.242 91 K HA 0.056 4.376 4.320 -0.001 0.000 0.200 91 K C 0.359 176.634 176.600 -0.542 0.000 1.050 91 K CA 0.560 56.636 56.287 -0.351 0.000 0.981 91 K CB 0.450 32.679 32.500 -0.451 0.000 0.795 91 K HN 0.086 nan 8.250 nan 0.000 0.477 92 H N 0.639 119.697 119.070 -0.020 0.000 2.866 92 H HA 0.132 4.687 4.556 -0.001 0.000 0.287 92 H C -2.107 173.203 175.328 -0.030 0.000 1.106 92 H CA -1.887 54.145 56.048 -0.026 0.000 1.396 92 H CB 1.429 31.172 29.762 -0.031 0.000 1.469 92 H HN 0.031 nan 8.280 nan 0.000 0.500 93 P HA -0.090 nan 4.420 nan 0.000 0.225 93 P C 1.266 178.569 177.300 0.006 0.000 1.156 93 P CA 0.955 64.065 63.100 0.016 0.000 0.787 93 P CB 0.419 32.118 31.700 -0.001 0.000 0.802 94 T N -4.068 110.489 114.554 0.006 0.000 2.969 94 T HA 0.169 4.518 4.350 -0.001 0.000 0.250 94 T C 0.938 175.595 174.700 -0.072 0.000 1.021 94 T CA -0.325 61.757 62.100 -0.030 0.000 1.003 94 T CB -0.628 68.225 68.868 -0.025 0.000 1.040 94 T HN -0.027 nan 8.240 nan 0.000 0.492 95 I N 3.935 124.469 120.570 -0.060 0.000 2.668 95 I HA 0.230 4.400 4.170 -0.001 0.000 0.285 95 I C -2.519 173.493 176.117 -0.174 0.000 1.168 95 I CA -2.412 58.817 61.300 -0.118 0.000 1.424 95 I CB 1.032 38.963 38.000 -0.114 0.000 1.377 95 I HN 0.040 nan 8.210 nan 0.000 0.560 96 P HA 0.214 nan 4.420 nan 0.000 0.271 96 P C -0.987 176.154 177.300 -0.264 0.000 1.216 96 P CA 0.261 63.070 63.100 -0.485 0.000 0.771 96 P CB 0.463 31.572 31.700 -0.984 0.000 0.864 97 I N 2.733 123.211 120.570 -0.153 0.000 2.410 97 I HA 0.483 4.652 4.170 -0.001 0.000 0.286 97 I C 0.629 176.823 176.117 0.129 0.000 1.009 97 I CA -0.313 60.983 61.300 -0.007 0.000 1.111 97 I CB 1.994 39.989 38.000 -0.007 0.000 1.262 97 I HN 0.346 nan 8.210 nan 0.000 0.443 98 G N 6.895 115.822 108.800 0.213 0.000 2.452 98 G HA2 0.747 4.707 3.960 -0.001 0.000 0.324 98 G HA3 0.747 4.707 3.960 -0.001 0.000 0.324 98 G C -0.944 174.081 174.900 0.208 0.000 1.214 98 G CA -0.542 44.742 45.100 0.308 0.000 0.947 98 G HN 0.388 nan 8.290 nan 0.000 0.478 99 L N 1.913 123.250 121.223 0.189 0.000 2.331 99 L HA 0.483 4.822 4.340 -0.001 0.000 0.275 99 L C -0.463 176.497 176.870 0.151 0.000 1.022 99 L CA -1.077 53.845 54.840 0.137 0.000 0.812 99 L CB 2.029 44.152 42.059 0.107 0.000 1.257 99 L HN 0.191 nan 8.230 nan 0.000 0.435 100 L N 4.501 125.816 121.223 0.154 0.000 2.295 100 L HA 0.493 4.833 4.340 -0.001 0.000 0.281 100 L C -0.740 176.135 176.870 0.008 0.000 1.018 100 L CA -0.094 54.806 54.840 0.101 0.000 0.841 100 L CB 1.235 43.444 42.059 0.251 0.000 1.218 100 L HN 0.616 nan 8.230 nan 0.000 0.424 101 M N 4.400 123.922 119.600 -0.130 0.000 2.724 101 M HA 0.418 4.898 4.480 -0.001 0.000 0.310 101 M C -1.189 174.833 176.300 -0.463 0.000 1.217 101 M CA -0.578 54.602 55.300 -0.200 0.000 0.894 101 M CB 1.849 34.325 32.600 -0.207 0.000 1.719 101 M HN 0.323 nan 8.290 nan 0.000 0.479 102 Y N -0.700 119.372 120.300 -0.380 0.000 2.377 102 Y HA 0.501 5.051 4.550 -0.000 0.000 0.339 102 Y C 1.208 176.804 175.900 -0.507 0.000 1.011 102 Y CA -0.186 57.601 58.100 -0.522 0.000 1.093 102 Y CB 1.818 39.689 38.460 -0.982 0.000 1.201 102 Y HN 0.887 nan 8.280 nan 0.000 0.455 103 A N 2.369 125.032 122.820 -0.261 0.000 1.915 103 A HA -0.353 3.967 4.320 -0.001 0.000 0.220 103 A C 1.995 179.551 177.584 -0.046 0.000 1.198 103 A CA 2.686 54.625 52.037 -0.165 0.000 0.647 103 A CB -0.706 18.201 19.000 -0.154 0.000 0.825 103 A HN 0.920 nan 8.150 nan 0.000 0.456 104 N N -0.899 117.751 118.700 -0.083 0.000 2.205 104 N HA -0.111 4.629 4.740 -0.001 0.000 0.186 104 N C 1.329 176.873 175.510 0.056 0.000 1.015 104 N CA 1.151 54.240 53.050 0.065 0.000 0.862 104 N CB -0.278 38.302 38.487 0.156 0.000 0.986 104 N HN 0.298 nan 8.380 nan 0.000 0.429 105 L N -0.405 120.750 121.223 -0.112 0.000 2.217 105 L HA 0.015 4.355 4.340 -0.001 0.000 0.211 105 L C 1.891 178.626 176.870 -0.224 0.000 1.107 105 L CA 0.809 55.605 54.840 -0.074 0.000 0.783 105 L CB -0.423 41.581 42.059 -0.092 0.000 0.919 105 L HN 0.067 nan 8.230 nan 0.000 0.442 106 V N -1.860 117.822 119.914 -0.386 0.000 2.446 106 V HA -0.193 3.927 4.120 -0.001 0.000 0.244 106 V C 2.112 178.149 176.094 -0.096 0.000 1.039 106 V CA 1.140 63.049 62.300 -0.652 0.000 1.045 106 V CB -0.525 31.022 31.823 -0.460 0.000 0.681 106 V HN 0.344 nan 8.190 nan 0.000 0.459 107 F N 1.692 121.604 119.950 -0.063 0.000 2.293 107 F HA -0.052 4.474 4.527 -0.001 0.000 0.297 107 F C 2.153 177.957 175.800 0.008 0.000 1.089 107 F CA 1.374 59.369 58.000 -0.009 0.000 1.377 107 F CB -0.380 38.649 39.000 0.049 0.000 1.051 107 F HN 0.197 nan 8.300 nan 0.000 0.511 108 N N 1.153 119.900 118.700 0.079 0.000 2.058 108 N HA -0.362 4.378 4.740 -0.001 0.000 0.200 108 N C 1.255 176.709 175.510 -0.094 0.000 1.033 108 N CA 2.295 55.358 53.050 0.023 0.000 0.880 108 N CB -0.596 37.949 38.487 0.097 0.000 1.069 108 N HN 0.336 nan 8.380 nan 0.000 0.461 109 N N -0.399 118.269 118.700 -0.054 0.000 2.251 109 N HA 0.253 4.992 4.740 -0.001 0.000 0.217 109 N C -1.125 174.323 175.510 -0.104 0.000 1.124 109 N CA 0.536 53.549 53.050 -0.062 0.000 0.843 109 N CB 0.466 38.956 38.487 0.004 0.000 1.024 109 N HN 0.472 nan 8.380 nan 0.000 0.501 110 G N 0.355 109.038 108.800 -0.195 0.000 3.233 110 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.686 110 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.686 110 G C 0.530 175.393 174.900 -0.062 0.000 1.153 110 G CA -0.423 44.568 45.100 -0.181 0.000 0.853 110 G HN 0.153 nan 8.290 nan 0.000 0.582 111 I N 0.928 121.459 120.570 -0.065 0.000 2.179 111 I HA -0.140 4.030 4.170 -0.001 0.000 0.242 111 I C 2.469 178.716 176.117 0.217 0.000 1.088 111 I CA 1.957 63.292 61.300 0.059 0.000 1.357 111 I CB -0.158 37.779 38.000 -0.104 0.000 1.051 111 I HN 0.731 nan 8.210 nan 0.000 0.409 112 D N 0.891 121.364 120.400 0.121 0.000 2.123 112 D HA -0.183 4.457 4.640 -0.001 0.000 0.196 112 D C 2.175 178.496 176.300 0.035 0.000 0.992 112 D CA 1.538 55.632 54.000 0.156 0.000 0.833 112 D CB 0.059 40.938 40.800 0.132 0.000 0.954 112 D HN 0.306 nan 8.370 nan 0.000 0.455 113 A N -0.524 122.300 122.820 0.007 0.000 1.933 113 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 113 A C 2.136 179.657 177.584 -0.104 0.000 1.175 113 A CA 1.202 53.199 52.037 -0.067 0.000 0.628 113 A CB -1.126 17.844 19.000 -0.049 0.000 0.814 113 A HN 0.440 nan 8.150 nan 0.000 0.444 114 F N -0.710 119.155 119.950 -0.141 0.000 2.102 114 F HA -0.178 4.349 4.527 -0.001 0.000 0.298 114 F C 2.075 177.726 175.800 -0.248 0.000 1.105 114 F CA 1.797 59.685 58.000 -0.188 0.000 1.239 114 F CB -0.403 38.489 39.000 -0.180 0.000 0.991 114 F HN 0.298 nan 8.300 nan 0.000 0.474 115 Y N 0.045 120.320 120.300 -0.041 0.000 2.352 115 Y HA -0.063 4.487 4.550 -0.001 0.000 0.292 115 Y C 2.502 178.124 175.900 -0.465 0.000 1.136 115 Y CA 1.005 59.013 58.100 -0.153 0.000 1.227 115 Y CB -1.072 37.414 38.460 0.044 0.000 0.991 115 Y HN 0.170 nan 8.280 nan 0.000 0.545 116 A N 0.054 122.498 122.820 -0.627 0.000 1.930 116 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 116 A C 2.189 179.580 177.584 -0.322 0.000 1.175 116 A CA 1.746 53.432 52.037 -0.585 0.000 0.627 116 A CB -0.510 18.229 19.000 -0.436 0.000 0.815 116 A HN 0.339 nan 8.150 nan 0.000 0.443 117 R N -0.411 119.826 120.500 -0.439 0.000 2.092 117 R HA -0.094 4.246 4.340 -0.001 0.000 0.231 117 R C 2.000 178.031 176.300 -0.447 0.000 1.119 117 R CA 2.017 57.773 56.100 -0.573 0.000 0.970 117 R CB -1.270 28.414 30.300 -1.027 0.000 0.864 117 R HN 0.526 nan 8.270 nan 0.000 0.440 118 C N 0.380 119.462 119.300 -0.364 0.000 2.413 118 C HA -0.082 4.377 4.460 -0.001 0.000 0.276 118 C C 2.501 177.492 174.990 0.001 0.000 1.248 118 C CA 1.226 60.201 59.018 -0.072 0.000 1.742 118 C CB -0.825 26.862 27.740 -0.087 0.000 2.017 118 C HN 0.665 nan 8.230 nan 0.000 0.481 119 E N 0.807 121.004 120.200 -0.005 0.000 2.110 119 E HA -0.279 4.070 4.350 -0.001 0.000 0.193 119 E C 2.296 178.908 176.600 0.020 0.000 0.988 119 E CA 1.478 57.910 56.400 0.055 0.000 0.804 119 E CB -0.239 29.531 29.700 0.118 0.000 0.745 119 E HN 0.851 nan 8.360 nan 0.000 0.458 120 Q N 0.351 120.131 119.800 -0.033 0.000 2.230 120 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 120 Q C 2.001 177.992 176.000 -0.016 0.000 0.963 120 Q CA 1.675 57.458 55.803 -0.033 0.000 0.866 120 Q CB -0.156 28.537 28.738 -0.075 0.000 0.931 120 Q HN 0.325 nan 8.270 nan 0.000 0.452 121 V N -3.435 116.479 119.914 -0.000 0.000 3.608 121 V HA 0.458 4.577 4.120 -0.001 0.000 0.269 121 V C 1.226 177.349 176.094 0.049 0.000 1.245 121 V CA 0.554 62.881 62.300 0.044 0.000 1.138 121 V CB -0.064 31.835 31.823 0.128 0.000 0.841 121 V HN 0.501 nan 8.190 nan 0.000 0.451 122 G N -0.106 108.721 108.800 0.045 0.000 2.134 122 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.209 122 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.209 122 G C -0.006 174.925 174.900 0.051 0.000 0.993 122 G CA -0.063 45.063 45.100 0.043 0.000 0.669 122 G HN 0.673 nan 8.290 nan 0.000 0.519 123 V N 0.907 120.865 119.914 0.073 0.000 2.811 123 V HA 0.250 4.370 4.120 -0.001 0.000 0.302 123 V C 1.177 177.343 176.094 0.120 0.000 1.063 123 V CA 0.780 63.133 62.300 0.089 0.000 1.088 123 V CB 1.354 33.239 31.823 0.103 0.000 0.982 123 V HN 0.334 nan 8.190 nan 0.000 0.485 124 D N 1.151 121.636 120.400 0.142 0.000 2.379 124 D HA 0.101 4.741 4.640 -0.001 0.000 0.218 124 D C 0.695 177.224 176.300 0.383 0.000 1.006 124 D CA 0.803 54.929 54.000 0.210 0.000 0.893 124 D CB 0.892 41.721 40.800 0.048 0.000 1.019 124 D HN 0.668 nan 8.370 nan 0.000 0.503 125 S N -0.393 115.549 115.700 0.403 0.000 2.607 125 S HA 0.622 5.092 4.470 -0.001 0.000 0.273 125 S C -1.047 173.730 174.600 0.296 0.000 1.148 125 S CA -0.733 57.686 58.200 0.365 0.000 0.833 125 S CB 2.656 66.078 63.200 0.371 0.000 1.130 125 S HN -0.162 nan 8.310 nan 0.000 0.470 126 V N 1.762 121.837 119.914 0.268 0.000 2.623 126 V HA 0.542 4.661 4.120 -0.001 0.000 0.304 126 V C -1.050 175.117 176.094 0.122 0.000 1.054 126 V CA -0.606 61.839 62.300 0.242 0.000 0.882 126 V CB 1.607 33.653 31.823 0.372 0.000 1.002 126 V HN 0.932 nan 8.190 nan 0.000 0.424 127 L N 5.794 127.042 121.223 0.042 0.000 2.298 127 L HA 0.665 5.005 4.340 -0.001 0.000 0.284 127 L C -0.880 175.878 176.870 -0.187 0.000 1.013 127 L CA -0.537 54.248 54.840 -0.092 0.000 0.824 127 L CB 1.611 43.636 42.059 -0.056 0.000 1.221 127 L HN 0.496 nan 8.230 nan 0.000 0.418 128 V N 5.968 125.709 119.914 -0.288 0.000 2.320 128 V HA 0.239 4.359 4.120 -0.001 0.000 0.265 128 V C 1.235 177.054 176.094 -0.458 0.000 1.048 128 V CA 0.167 62.229 62.300 -0.397 0.000 0.865 128 V CB 0.737 32.265 31.823 -0.493 0.000 1.043 128 V HN 1.006 nan 8.190 nan 0.000 0.474 129 A N 4.241 126.735 122.820 -0.542 0.000 1.958 129 A HA -0.185 4.135 4.320 -0.001 0.000 0.221 129 A C 1.477 178.848 177.584 -0.355 0.000 1.178 129 A CA 2.119 53.845 52.037 -0.519 0.000 0.642 129 A CB -0.242 18.264 19.000 -0.824 0.000 0.816 129 A HN 0.914 nan 8.150 nan 0.000 0.453 130 D N -1.198 119.007 120.400 -0.325 0.000 2.615 130 D HA 0.287 4.927 4.640 -0.001 0.000 0.236 130 D C -0.487 175.665 176.300 -0.247 0.000 1.233 130 D CA -0.225 53.667 54.000 -0.180 0.000 0.829 130 D CB -0.170 40.621 40.800 -0.015 0.000 1.024 130 D HN 0.052 nan 8.370 nan 0.000 0.490 131 V N 2.671 122.371 119.914 -0.357 0.000 2.325 131 V HA 0.326 4.446 4.120 -0.001 0.000 0.280 131 V C -2.058 173.840 176.094 -0.326 0.000 1.016 131 V CA -1.273 60.776 62.300 -0.419 0.000 0.818 131 V CB 1.747 33.108 31.823 -0.771 0.000 1.019 131 V HN 0.134 nan 8.190 nan 0.000 0.434 132 P HA 0.193 nan 4.420 nan 0.000 0.276 132 P C 1.320 178.587 177.300 -0.054 0.000 1.261 132 P CA -0.174 62.858 63.100 -0.115 0.000 0.800 132 P CB 1.569 33.230 31.700 -0.064 0.000 1.066 133 V N -1.087 118.872 119.914 0.076 0.000 2.380 133 V HA -0.285 3.835 4.120 -0.001 0.000 0.251 133 V C 1.913 178.080 176.094 0.122 0.000 1.063 133 V CA 2.156 64.601 62.300 0.243 0.000 1.055 133 V CB -1.762 30.264 31.823 0.338 0.000 0.657 133 V HN 0.368 nan 8.190 nan 0.000 0.455 134 E N 0.751 120.991 120.200 0.065 0.000 2.209 134 E HA -0.130 4.219 4.350 -0.001 0.000 0.196 134 E C 2.006 178.621 176.600 0.024 0.000 0.993 134 E CA 1.581 58.005 56.400 0.040 0.000 0.819 134 E CB -0.236 29.478 29.700 0.023 0.000 0.745 134 E HN 0.746 nan 8.360 nan 0.000 0.477 135 E N -0.805 119.399 120.200 0.007 0.000 2.538 135 E HA 0.103 4.452 4.350 -0.001 0.000 0.207 135 E C 1.183 177.834 176.600 0.086 0.000 1.002 135 E CA 0.314 56.732 56.400 0.030 0.000 0.952 135 E CB 0.689 30.385 29.700 -0.007 0.000 1.031 135 E HN 0.234 nan 8.360 nan 0.000 0.476 136 S N 0.265 115.993 115.700 0.047 0.000 2.481 136 S HA 0.024 4.493 4.470 -0.001 0.000 0.231 136 S C 2.135 176.828 174.600 0.155 0.000 0.996 136 S CA 0.622 58.875 58.200 0.089 0.000 0.942 136 S CB 0.042 63.274 63.200 0.053 0.000 0.768 136 S HN 0.191 nan 8.310 nan 0.000 0.520 137 A N 4.081 126.930 122.820 0.049 0.000 1.873 137 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 137 A C 0.556 178.147 177.584 0.011 0.000 1.269 137 A CA 2.124 54.151 52.037 -0.017 0.000 0.671 137 A CB -2.070 16.911 19.000 -0.031 0.000 0.842 137 A HN 0.626 nan 8.150 nan 0.000 0.460 138 P HA -0.148 nan 4.420 nan 0.000 0.218 138 P C 1.192 178.385 177.300 -0.178 0.000 1.148 138 P CA 1.337 64.371 63.100 -0.110 0.000 0.822 138 P CB -0.270 31.318 31.700 -0.187 0.000 0.784 139 F N 1.495 121.438 119.950 -0.011 0.000 2.128 139 F HA -0.044 4.483 4.527 -0.001 0.000 0.295 139 F C 2.860 178.530 175.800 -0.217 0.000 1.100 139 F CA 1.302 59.286 58.000 -0.027 0.000 1.260 139 F CB -1.123 37.901 39.000 0.040 0.000 1.009 139 F HN -0.127 nan 8.300 nan 0.000 0.476 140 R N 0.622 121.172 120.500 0.084 0.000 2.092 140 R HA -0.138 4.201 4.340 -0.001 0.000 0.231 140 R C 1.792 178.056 176.300 -0.060 0.000 1.119 140 R CA 1.523 57.646 56.100 0.038 0.000 0.970 140 R CB -0.990 29.418 30.300 0.179 0.000 0.864 140 R HN 0.319 nan 8.270 nan 0.000 0.440 141 Q N 1.030 120.788 119.800 -0.070 0.000 2.050 141 Q HA -0.054 4.286 4.340 -0.001 0.000 0.202 141 Q C 2.406 178.342 176.000 -0.106 0.000 0.980 141 Q CA 1.784 57.543 55.803 -0.073 0.000 0.840 141 Q CB -0.188 28.515 28.738 -0.058 0.000 0.898 141 Q HN 0.537 nan 8.270 nan 0.000 0.424 142 A N 1.036 123.757 122.820 -0.166 0.000 1.930 142 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 142 A C 2.278 179.732 177.584 -0.217 0.000 1.175 142 A CA 1.483 53.449 52.037 -0.119 0.000 0.627 142 A CB -0.778 18.173 19.000 -0.082 0.000 0.815 142 A HN 0.393 nan 8.150 nan 0.000 0.443 143 A N -0.313 122.129 122.820 -0.630 0.000 1.858 143 A HA -0.037 4.283 4.320 -0.001 0.000 0.216 143 A C 1.983 179.544 177.584 -0.038 0.000 1.190 143 A CA 1.771 53.552 52.037 -0.427 0.000 0.617 143 A CB -0.632 18.173 19.000 -0.324 0.000 0.827 143 A HN 0.396 nan 8.150 nan 0.000 0.443 144 L N -0.240 120.956 121.223 -0.046 0.000 2.083 144 L HA -0.122 4.218 4.340 -0.001 0.000 0.209 144 L C 2.576 179.428 176.870 -0.031 0.000 1.083 144 L CA 1.727 56.566 54.840 -0.002 0.000 0.752 144 L CB -0.765 41.293 42.059 -0.003 0.000 0.899 144 L HN 0.327 nan 8.230 nan 0.000 0.433 145 R N -1.190 119.256 120.500 -0.090 0.000 2.193 145 R HA -0.121 4.219 4.340 -0.001 0.000 0.229 145 R C 0.834 176.904 176.300 -0.385 0.000 1.110 145 R CA 1.063 57.021 56.100 -0.237 0.000 0.988 145 R CB -0.316 29.792 30.300 -0.320 0.000 0.871 145 R HN 0.518 nan 8.270 nan 0.000 0.458 146 H N -0.333 118.758 119.070 0.035 0.000 2.486 146 H HA 0.240 4.795 4.556 -0.001 0.000 0.284 146 H C -0.280 175.096 175.328 0.081 0.000 1.103 146 H CA -0.440 55.648 56.048 0.066 0.000 1.089 146 H CB 0.300 30.128 29.762 0.110 0.000 1.603 146 H HN 0.095 nan 8.280 nan 0.000 0.557 147 N N 0.873 119.647 118.700 0.123 0.000 2.725 147 N HA -0.157 4.583 4.740 -0.001 0.000 0.249 147 N C -0.830 174.781 175.510 0.168 0.000 1.103 147 N CA 0.603 53.726 53.050 0.122 0.000 0.707 147 N CB -0.996 37.552 38.487 0.101 0.000 1.043 147 N HN 0.347 nan 8.380 nan 0.000 0.553 148 I N 0.351 121.043 120.570 0.203 0.000 2.412 148 I HA 0.428 4.598 4.170 -0.001 0.000 0.296 148 I C 0.925 177.175 176.117 0.221 0.000 0.987 148 I CA -1.197 60.256 61.300 0.255 0.000 1.180 148 I CB 1.451 39.681 38.000 0.383 0.000 1.340 148 I HN 0.068 nan 8.210 nan 0.000 0.455 149 A N 9.136 132.100 122.820 0.240 0.000 2.354 149 A HA 0.561 4.881 4.320 -0.001 0.000 0.281 149 A C -2.314 175.366 177.584 0.161 0.000 1.174 149 A CA -1.145 51.000 52.037 0.181 0.000 0.828 149 A CB -0.270 18.828 19.000 0.164 0.000 1.099 149 A HN 0.429 nan 8.150 nan 0.000 0.516 150 P HA 0.266 nan 4.420 nan 0.000 0.293 150 P C -0.666 176.695 177.300 0.102 0.000 1.313 150 P CA -0.197 62.990 63.100 0.145 0.000 0.787 150 P CB 1.048 32.872 31.700 0.208 0.000 0.910 151 I N 4.903 125.430 120.570 -0.072 0.000 2.371 151 I HA 0.273 4.443 4.170 -0.001 0.000 0.290 151 I C 0.624 176.612 176.117 -0.215 0.000 1.028 151 I CA -0.427 60.771 61.300 -0.171 0.000 1.345 151 I CB -0.676 37.153 38.000 -0.285 0.000 1.407 151 I HN 0.261 nan 8.210 nan 0.000 0.501 152 F N 5.575 125.460 119.950 -0.109 0.000 2.470 152 F HA 0.503 5.029 4.527 -0.000 0.000 0.329 152 F C 0.394 176.174 175.800 -0.033 0.000 1.072 152 F CA -0.855 57.111 58.000 -0.057 0.000 0.989 152 F CB 1.624 40.620 39.000 -0.007 0.000 1.193 152 F HN 0.146 nan 8.300 nan 0.000 0.481 153 I N 2.271 122.891 120.570 0.083 0.000 2.336 153 I HA 0.155 4.325 4.170 -0.001 0.000 0.292 153 I C -0.385 175.774 176.117 0.069 0.000 0.991 153 I CA -0.850 60.467 61.300 0.029 0.000 1.227 153 I CB 0.942 38.852 38.000 -0.149 0.000 1.366 153 I HN 0.507 nan 8.210 nan 0.000 0.466 154 C N 10.251 129.604 119.300 0.090 0.000 2.225 154 C HA 0.536 4.996 4.460 -0.001 0.000 0.323 154 C C -1.930 173.078 174.990 0.030 0.000 1.164 154 C CA -1.559 57.496 59.018 0.060 0.000 1.565 154 C CB 0.179 27.958 27.740 0.065 0.000 2.124 154 C HN 0.589 nan 8.230 nan 0.000 0.461 155 P HA 0.241 nan 4.420 nan 0.000 0.274 155 P C -2.118 175.186 177.300 0.007 0.000 1.246 155 P CA -0.971 62.118 63.100 -0.019 0.000 0.795 155 P CB 0.606 32.291 31.700 -0.025 0.000 1.006 156 P HA -0.122 nan 4.420 nan 0.000 0.222 156 P C 0.553 177.877 177.300 0.040 0.000 1.147 156 P CA 1.428 64.546 63.100 0.030 0.000 0.790 156 P CB -0.069 31.648 31.700 0.028 0.000 0.780 157 N N -0.466 118.252 118.700 0.029 0.000 2.380 157 N HA 0.217 4.957 4.740 -0.001 0.000 0.255 157 N C -0.086 175.444 175.510 0.033 0.000 1.158 157 N CA -0.493 52.578 53.050 0.034 0.000 0.878 157 N CB 0.057 38.559 38.487 0.025 0.000 1.138 157 N HN -0.088 nan 8.380 nan 0.000 0.509 158 A N 1.107 123.948 122.820 0.035 0.000 2.409 158 A HA 0.303 4.622 4.320 -0.001 0.000 0.262 158 A C 0.114 177.722 177.584 0.040 0.000 1.113 158 A CA -0.479 51.576 52.037 0.031 0.000 0.790 158 A CB 0.181 19.198 19.000 0.028 0.000 1.046 158 A HN 0.551 nan 8.150 nan 0.000 0.496 159 D N 1.367 121.785 120.400 0.030 0.000 2.411 159 D HA 0.145 4.785 4.640 -0.001 0.000 0.251 159 D C 0.573 176.888 176.300 0.025 0.000 1.201 159 D CA -0.323 53.697 54.000 0.033 0.000 0.996 159 D CB 0.331 41.144 40.800 0.022 0.000 1.101 159 D HN 0.462 nan 8.370 nan 0.000 0.504 160 D N -0.723 119.697 120.400 0.032 0.000 2.123 160 D HA -0.205 4.434 4.640 -0.001 0.000 0.196 160 D C 0.998 177.260 176.300 -0.063 0.000 0.992 160 D CA 1.473 55.487 54.000 0.024 0.000 0.833 160 D CB -0.062 40.767 40.800 0.048 0.000 0.954 160 D HN 0.399 nan 8.370 nan 0.000 0.455 161 D N -0.723 119.642 120.400 -0.058 0.000 2.116 161 D HA -0.157 4.483 4.640 -0.001 0.000 0.193 161 D C 1.865 178.102 176.300 -0.104 0.000 0.998 161 D CA 0.692 54.639 54.000 -0.089 0.000 0.836 161 D CB -0.293 40.478 40.800 -0.049 0.000 0.951 161 D HN 0.198 nan 8.370 nan 0.000 0.449 162 L N -0.012 121.177 121.223 -0.057 0.000 2.056 162 L HA -0.088 4.252 4.340 -0.001 0.000 0.207 162 L C 1.789 178.615 176.870 -0.074 0.000 1.078 162 L CA 1.306 56.121 54.840 -0.041 0.000 0.749 162 L CB -0.562 41.496 42.059 -0.001 0.000 0.901 162 L HN 0.003 nan 8.230 nan 0.000 0.433 163 L N -0.269 120.916 121.223 -0.063 0.000 2.043 163 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 163 L C 2.742 179.504 176.870 -0.178 0.000 1.075 163 L CA 1.800 56.613 54.840 -0.046 0.000 0.752 163 L CB -0.936 41.163 42.059 0.068 0.000 0.891 163 L HN 0.267 nan 8.230 nan 0.000 0.432 164 R N -1.189 119.086 120.500 -0.374 0.000 2.081 164 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 164 R C 2.243 178.272 176.300 -0.450 0.000 1.131 164 R CA 1.260 57.024 56.100 -0.559 0.000 0.960 164 R CB -0.320 29.620 30.300 -0.600 0.000 0.856 164 R HN 0.528 nan 8.270 nan 0.000 0.436 165 Q N 0.030 119.594 119.800 -0.392 0.000 2.046 165 Q HA -0.108 4.232 4.340 -0.001 0.000 0.200 165 Q C 2.237 177.908 176.000 -0.549 0.000 0.975 165 Q CA 1.455 56.929 55.803 -0.549 0.000 0.836 165 Q CB -0.023 28.576 28.738 -0.232 0.000 0.896 165 Q HN 0.161 nan 8.270 nan 0.000 0.428 166 V N 1.088 120.832 119.914 -0.283 0.000 2.407 166 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 166 V C 2.237 178.175 176.094 -0.260 0.000 1.055 166 V CA 1.838 64.000 62.300 -0.230 0.000 1.049 166 V CB -0.913 30.896 31.823 -0.023 0.000 0.662 166 V HN 0.389 nan 8.190 nan 0.000 0.455 167 A N 0.540 123.232 122.820 -0.214 0.000 1.969 167 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 167 A C 2.492 179.954 177.584 -0.204 0.000 1.169 167 A CA 2.008 53.962 52.037 -0.140 0.000 0.635 167 A CB -0.500 18.478 19.000 -0.037 0.000 0.810 167 A HN 0.674 nan 8.150 nan 0.000 0.445 168 S N -1.643 113.836 115.700 -0.368 0.000 2.406 168 S HA -0.040 4.430 4.470 -0.001 0.000 0.224 168 S C 1.787 176.190 174.600 -0.328 0.000 1.030 168 S CA 0.984 58.953 58.200 -0.385 0.000 0.958 168 S CB -0.638 62.232 63.200 -0.550 0.000 0.811 168 S HN 0.492 nan 8.310 nan 0.000 0.489 169 Y N 2.812 122.857 120.300 -0.426 0.000 2.397 169 Y HA 0.405 4.955 4.550 -0.000 0.000 0.292 169 Y C 1.928 177.531 175.900 -0.495 0.000 1.115 169 Y CA -0.778 56.982 58.100 -0.568 0.000 1.208 169 Y CB -1.203 36.614 38.460 -1.072 0.000 1.046 169 Y HN 0.363 nan 8.280 nan 0.000 0.552 170 G N 0.524 109.116 108.800 -0.346 0.000 2.594 170 G HA2 0.439 4.399 3.960 -0.001 0.000 0.243 170 G HA3 0.439 4.399 3.960 -0.001 0.000 0.243 170 G C -0.554 174.369 174.900 0.038 0.000 1.229 170 G CA -0.184 44.923 45.100 0.011 0.000 0.843 170 G HN 0.090 nan 8.290 nan 0.000 0.578 171 R N -1.464 119.075 120.500 0.065 0.000 2.764 171 R HA 0.628 4.968 4.340 -0.001 0.000 0.270 171 R C 0.868 177.154 176.300 -0.023 0.000 1.014 171 R CA 0.598 56.725 56.100 0.046 0.000 0.904 171 R CB 1.522 31.877 30.300 0.091 0.000 1.236 171 R HN 1.336 nan 8.270 nan 0.000 0.466 172 G N 0.370 109.192 108.800 0.036 0.000 5.229 172 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.250 172 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.250 172 G C -0.752 174.162 174.900 0.023 0.000 1.380 172 G CA 1.144 46.216 45.100 -0.046 0.000 0.933 172 G HN 1.028 nan 8.290 nan 0.000 0.731 173 Y N -1.229 118.968 120.300 -0.172 0.000 2.592 173 Y HA 0.707 5.257 4.550 -0.001 0.000 0.334 173 Y C -0.509 175.365 175.900 -0.043 0.000 1.136 173 Y CA -0.592 57.441 58.100 -0.111 0.000 1.042 173 Y CB 0.676 39.110 38.460 -0.043 0.000 1.325 173 Y HN 0.309 nan 8.280 nan 0.000 0.457 174 T N 3.092 117.706 114.554 0.100 0.000 2.799 174 T HA 0.214 4.563 4.350 -0.001 0.000 0.286 174 T C -1.407 173.431 174.700 0.230 0.000 0.973 174 T CA -0.242 61.905 62.100 0.079 0.000 1.035 174 T CB 0.233 69.130 68.868 0.048 0.000 0.932 174 T HN 0.569 nan 8.240 nan 0.000 0.469 175 Y N 3.859 124.221 120.300 0.104 0.000 2.436 175 Y HA 0.425 4.974 4.550 -0.000 0.000 0.343 175 Y C -0.418 175.524 175.900 0.070 0.000 1.008 175 Y CA -1.252 56.954 58.100 0.177 0.000 1.241 175 Y CB 0.356 38.880 38.460 0.107 0.000 1.153 175 Y HN 0.443 nan 8.280 nan 0.000 0.521 176 L N 7.701 128.976 121.223 0.086 0.000 2.264 176 L HA 0.387 4.726 4.340 -0.001 0.000 0.287 176 L C -1.087 175.849 176.870 0.110 0.000 1.039 176 L CA -0.203 54.688 54.840 0.086 0.000 0.829 176 L CB 0.273 42.341 42.059 0.015 0.000 1.211 176 L HN 0.596 nan 8.230 nan 0.000 0.427 177 L N 4.399 125.688 121.223 0.110 0.000 2.462 177 L HA 0.121 4.460 4.340 -0.001 0.000 0.272 177 L C 1.349 178.222 176.870 0.005 0.000 1.166 177 L CA 0.041 54.866 54.840 -0.026 0.000 0.880 177 L CB 1.021 42.960 42.059 -0.200 0.000 1.142 177 L HN 0.775 nan 8.230 nan 0.000 0.473 178 S N 3.289 119.021 115.700 0.054 0.000 2.461 178 S HA 0.012 4.482 4.470 -0.001 0.000 0.228 178 S C 0.410 175.057 174.600 0.079 0.000 1.005 178 S CA 0.518 58.772 58.200 0.090 0.000 0.942 178 S CB -0.009 63.280 63.200 0.148 0.000 0.776 178 S HN 0.754 nan 8.310 nan 0.000 0.514 179 R N -0.023 120.516 120.500 0.065 0.000 2.764 179 R HA 0.487 4.826 4.340 -0.001 0.000 0.276 179 R C -0.920 175.403 176.300 0.038 0.000 1.021 179 R CA -0.774 55.367 56.100 0.068 0.000 0.870 179 R CB 0.472 30.842 30.300 0.117 0.000 1.293 179 R HN 0.090 nan 8.270 nan 0.000 0.469 180 S N -0.660 115.072 115.700 0.053 0.000 2.686 180 S HA 0.825 5.294 4.470 -0.001 0.000 0.270 180 S C 0.770 175.440 174.600 0.117 0.000 1.194 180 S CA 0.152 58.380 58.200 0.045 0.000 0.990 180 S CB 0.948 64.170 63.200 0.036 0.000 1.029 180 S HN 1.521 nan 8.310 nan 0.000 0.560 181 G N -0.981 107.889 108.800 0.117 0.000 2.587 181 G HA2 0.057 4.017 3.960 -0.001 0.000 0.212 181 G HA3 0.057 4.017 3.960 -0.001 0.000 0.212 181 G C -0.278 174.778 174.900 0.259 0.000 1.327 181 G CA -0.184 45.006 45.100 0.150 0.000 0.898 181 G HN 2.068 nan 8.290 nan 0.000 0.551 182 V N -2.497 117.531 119.914 0.191 0.000 3.193 182 V HA 0.927 5.046 4.120 -0.001 0.000 0.320 182 V C 1.231 177.238 176.094 -0.145 0.000 1.112 182 V CA 0.346 62.730 62.300 0.139 0.000 1.026 182 V CB 1.136 32.987 31.823 0.048 0.000 1.128 182 V HN 2.356 nan 8.190 nan 0.000 0.452 183 T N -0.575 113.670 114.554 -0.516 0.000 2.946 183 T HA 0.586 4.935 4.350 -0.001 0.000 0.311 183 T C 0.300 174.795 174.700 -0.341 0.000 1.063 183 T CA 0.499 62.120 62.100 -0.799 0.000 1.139 183 T CB 0.220 68.680 68.868 -0.679 0.000 0.994 183 T HN 2.206 nan 8.240 nan 0.000 0.547 195 H N 1.132 120.237 119.070 0.057 0.000 2.363 195 H HA 0.133 4.688 4.556 -0.001 0.000 0.301 195 H C 1.891 177.199 175.328 -0.033 0.000 1.074 195 H CA 2.087 58.130 56.048 -0.008 0.000 1.354 195 H CB -0.062 29.727 29.762 0.045 0.000 1.397 195 H HN 0.362 nan 8.280 nan 0.000 0.516 196 L N -0.255 120.938 121.223 -0.050 0.000 2.093 196 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 196 L C 2.369 179.172 176.870 -0.113 0.000 1.085 196 L CA 0.989 55.769 54.840 -0.100 0.000 0.755 196 L CB -0.330 41.728 42.059 -0.001 0.000 0.904 196 L HN 0.311 nan 8.230 nan 0.000 0.435 197 I N -0.189 120.327 120.570 -0.091 0.000 2.226 197 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 197 I C 2.626 178.649 176.117 -0.157 0.000 1.100 197 I CA 1.464 62.702 61.300 -0.104 0.000 1.374 197 I CB -0.275 37.672 38.000 -0.088 0.000 1.057 197 I HN 0.340 nan 8.210 nan 0.000 0.413 198 E N 1.505 121.580 120.200 -0.208 0.000 2.072 198 E HA -0.216 4.134 4.350 -0.001 0.000 0.191 198 E C 2.142 178.584 176.600 -0.264 0.000 0.985 198 E CA 1.119 57.383 56.400 -0.227 0.000 0.801 198 E CB 0.150 29.713 29.700 -0.228 0.000 0.750 198 E HN 0.393 nan 8.360 nan 0.000 0.452 199 K N 0.290 120.500 120.400 -0.317 0.000 2.147 199 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 199 K C 2.295 178.710 176.600 -0.308 0.000 1.049 199 K CA 0.846 56.900 56.287 -0.389 0.000 0.936 199 K CB -0.108 32.193 32.500 -0.333 0.000 0.722 199 K HN 0.234 nan 8.250 nan 0.000 0.446 200 L N 1.292 122.430 121.223 -0.142 0.000 2.046 200 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 200 L C 2.305 179.126 176.870 -0.082 0.000 1.077 200 L CA 1.424 56.240 54.840 -0.040 0.000 0.747 200 L CB -0.271 41.764 42.059 -0.040 0.000 0.896 200 L HN 0.157 nan 8.230 nan 0.000 0.432 201 K N -0.361 119.948 120.400 -0.152 0.000 2.148 201 K HA -0.209 4.111 4.320 -0.001 0.000 0.204 201 K C 1.989 178.459 176.600 -0.218 0.000 1.050 201 K CA 1.064 57.245 56.287 -0.175 0.000 0.942 201 K CB -0.060 32.332 32.500 -0.179 0.000 0.724 201 K HN 0.292 nan 8.250 nan 0.000 0.446 202 E N 0.140 120.169 120.200 -0.285 0.000 2.153 202 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 202 E C 0.609 177.103 176.600 -0.177 0.000 0.988 202 E CA 1.038 57.237 56.400 -0.335 0.000 0.811 202 E CB 0.152 29.513 29.700 -0.565 0.000 0.746 202 E HN 0.321 nan 8.360 nan 0.000 0.466 203 Y N -0.344 119.978 120.300 0.036 0.000 2.495 203 Y HA 0.141 4.691 4.550 0.000 0.000 0.293 203 Y C -0.276 175.733 175.900 0.181 0.000 1.186 203 Y CA 0.172 58.324 58.100 0.086 0.000 1.266 203 Y CB -0.390 38.052 38.460 -0.029 0.000 1.101 203 Y HN 0.122 nan 8.280 nan 0.000 0.517 204 H N -1.602 117.481 119.070 0.022 0.000 2.791 204 H HA -0.121 4.435 4.556 -0.001 0.000 0.302 204 H C 0.691 176.008 175.328 -0.017 0.000 1.198 204 H CA -0.207 55.836 56.048 -0.009 0.000 1.145 204 H CB -1.511 28.248 29.762 -0.005 0.000 1.385 204 H HN 0.392 nan 8.280 nan 0.000 0.409 205 A N 0.101 122.961 122.820 0.066 0.000 2.332 205 A HA 0.727 5.047 4.320 -0.001 0.000 0.258 205 A C 1.023 178.593 177.584 -0.023 0.000 1.087 205 A CA -0.035 52.011 52.037 0.015 0.000 0.802 205 A CB 0.409 19.414 19.000 0.008 0.000 1.042 205 A HN 0.831 nan 8.150 nan 0.000 0.489 206 A N 1.806 124.609 122.820 -0.029 0.000 2.466 206 A HA 0.505 4.825 4.320 -0.001 0.000 0.238 206 A C -2.239 175.272 177.584 -0.121 0.000 1.074 206 A CA -0.952 51.054 52.037 -0.052 0.000 0.774 206 A CB -0.859 18.127 19.000 -0.023 0.000 1.015 206 A HN 0.625 nan 8.150 nan 0.000 0.498 207 P HA 0.130 nan 4.420 nan 0.000 0.263 207 P C -0.391 176.747 177.300 -0.271 0.000 1.175 207 P CA 0.892 63.719 63.100 -0.454 0.000 0.761 207 P CB 0.397 31.383 31.700 -1.191 0.000 0.794 208 A N 4.343 127.056 122.820 -0.179 0.000 2.331 208 A HA 0.479 4.798 4.320 -0.001 0.000 0.283 208 A C -0.472 177.072 177.584 -0.068 0.000 1.142 208 A CA -0.340 51.657 52.037 -0.066 0.000 0.812 208 A CB -0.117 18.851 19.000 -0.052 0.000 1.074 208 A HN 0.549 nan 8.150 nan 0.000 0.497 209 L N 2.393 123.590 121.223 -0.044 0.000 2.343 209 L HA 0.340 4.679 4.340 -0.001 0.000 0.278 209 L C 0.178 176.910 176.870 -0.229 0.000 0.996 209 L CA -0.305 54.441 54.840 -0.157 0.000 0.831 209 L CB 1.765 43.599 42.059 -0.376 0.000 1.232 209 L HN 0.911 nan 8.230 nan 0.000 0.413 210 Q N 2.203 121.916 119.800 -0.145 0.000 2.288 210 Q HA 0.564 4.903 4.340 -0.001 0.000 0.254 210 Q C -0.420 175.502 176.000 -0.130 0.000 0.932 210 Q CA -0.278 55.459 55.803 -0.109 0.000 0.902 210 Q CB 1.589 30.320 28.738 -0.010 0.000 1.203 210 Q HN 0.766 nan 8.270 nan 0.000 0.415 211 G N 2.015 110.770 108.800 -0.075 0.000 2.642 211 G HA2 0.691 4.650 3.960 -0.001 0.000 0.293 211 G HA3 0.691 4.650 3.960 -0.001 0.000 0.293 211 G C -1.591 173.622 174.900 0.522 0.000 1.341 211 G CA -0.522 44.682 45.100 0.174 0.000 0.916 211 G HN 0.617 nan 8.290 nan 0.000 0.474 212 F N -0.778 119.261 119.950 0.149 0.000 2.159 212 F HA 0.118 4.644 4.527 -0.000 0.000 0.522 212 F C 1.235 177.088 175.800 0.088 0.000 1.290 212 F CA 0.914 58.982 58.000 0.113 0.000 1.674 212 F CB -0.871 38.200 39.000 0.119 0.000 2.679 212 F HN 2.061 nan 8.300 nan 0.000 0.723 213 G N 1.905 110.794 108.800 0.150 0.000 2.205 213 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.261 213 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.261 213 G C 0.106 175.080 174.900 0.125 0.000 0.980 213 G CA -0.084 45.090 45.100 0.123 0.000 0.632 213 G HN 0.802 nan 8.290 nan 0.000 0.533 214 I N 2.560 123.217 120.570 0.146 0.000 2.406 214 I HA 0.340 4.510 4.170 -0.001 0.000 0.293 214 I C 1.342 177.563 176.117 0.174 0.000 1.101 214 I CA 1.243 62.630 61.300 0.145 0.000 1.334 214 I CB 0.518 38.613 38.000 0.158 0.000 1.421 214 I HN 0.445 nan 8.210 nan 0.000 0.513 215 S N 2.659 118.450 115.700 0.152 0.000 2.893 215 S HA 0.189 4.659 4.470 -0.001 0.000 0.258 215 S C 0.276 174.959 174.600 0.138 0.000 1.034 215 S CA -0.357 57.975 58.200 0.220 0.000 1.167 215 S CB 0.232 63.558 63.200 0.211 0.000 1.137 215 S HN 0.582 nan 8.310 nan 0.000 0.650 216 S N 0.286 116.003 115.700 0.029 0.000 2.569 216 S HA 0.707 5.177 4.470 -0.001 0.000 0.280 216 S C -2.735 171.794 174.600 -0.117 0.000 1.111 216 S CA -1.287 56.884 58.200 -0.049 0.000 0.887 216 S CB 1.720 64.919 63.200 -0.001 0.000 1.095 216 S HN -0.116 nan 8.310 nan 0.000 0.476 217 P HA -0.195 nan 4.420 nan 0.000 0.216 217 P C 1.487 178.725 177.300 -0.104 0.000 1.153 217 P CA 1.770 64.758 63.100 -0.186 0.000 0.858 217 P CB -0.033 31.559 31.700 -0.180 0.000 0.789 218 E N 0.016 120.177 120.200 -0.065 0.000 2.204 218 E HA -0.242 4.107 4.350 -0.001 0.000 0.195 218 E C 1.844 178.433 176.600 -0.018 0.000 0.990 218 E CA 1.026 57.404 56.400 -0.036 0.000 0.821 218 E CB -0.802 28.884 29.700 -0.022 0.000 0.750 218 E HN 0.342 nan 8.360 nan 0.000 0.477 219 Q N 0.612 120.405 119.800 -0.012 0.000 2.172 219 Q HA -0.067 4.273 4.340 -0.001 0.000 0.200 219 Q C 2.373 178.384 176.000 0.019 0.000 0.964 219 Q CA 1.401 57.213 55.803 0.015 0.000 0.855 219 Q CB 0.200 28.959 28.738 0.035 0.000 0.918 219 Q HN 0.210 nan 8.270 nan 0.000 0.444 220 V N -0.024 119.889 119.914 -0.002 0.000 2.427 220 V HA -0.226 3.894 4.120 -0.001 0.000 0.248 220 V C 2.206 178.304 176.094 0.008 0.000 1.051 220 V CA 1.892 64.199 62.300 0.013 0.000 1.048 220 V CB -0.419 31.381 31.823 -0.038 0.000 0.666 220 V HN 0.307 nan 8.190 nan 0.000 0.456 221 S N -0.354 115.338 115.700 -0.012 0.000 2.387 221 S HA -0.076 4.393 4.470 -0.001 0.000 0.226 221 S C 2.119 176.723 174.600 0.007 0.000 1.026 221 S CA 1.310 59.506 58.200 -0.007 0.000 0.972 221 S CB -0.205 62.983 63.200 -0.019 0.000 0.814 221 S HN 0.590 nan 8.310 nan 0.000 0.477 222 A N 1.347 124.173 122.820 0.010 0.000 1.898 222 A HA 0.235 4.555 4.320 -0.001 0.000 0.216 222 A C 2.435 180.038 177.584 0.032 0.000 1.181 222 A CA 1.725 53.774 52.037 0.019 0.000 0.620 222 A CB -1.330 17.681 19.000 0.018 0.000 0.819 222 A HN 0.691 nan 8.150 nan 0.000 0.442 223 A N -0.452 122.388 122.820 0.034 0.000 1.877 223 A HA -0.027 4.293 4.320 -0.001 0.000 0.216 223 A C 2.229 179.833 177.584 0.033 0.000 1.186 223 A CA 1.878 53.937 52.037 0.038 0.000 0.620 223 A CB -1.024 17.999 19.000 0.038 0.000 0.822 223 A HN 0.412 nan 8.150 nan 0.000 0.443 224 V N 0.113 120.046 119.914 0.030 0.000 2.343 224 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 224 V C 2.586 178.695 176.094 0.024 0.000 1.051 224 V CA 2.209 64.525 62.300 0.027 0.000 1.036 224 V CB -0.844 30.997 31.823 0.028 0.000 0.654 224 V HN 0.508 nan 8.190 nan 0.000 0.451 225 R N 0.028 120.545 120.500 0.028 0.000 2.189 225 R HA -0.005 4.334 4.340 -0.001 0.000 0.223 225 R C 2.243 178.575 176.300 0.054 0.000 1.092 225 R CA 1.162 57.281 56.100 0.033 0.000 0.989 225 R CB -0.402 29.915 30.300 0.029 0.000 0.876 225 R HN 0.537 nan 8.270 nan 0.000 0.457 226 A N -0.083 122.777 122.820 0.067 0.000 2.119 226 A HA 0.122 4.441 4.320 -0.001 0.000 0.216 226 A C 1.528 179.139 177.584 0.046 0.000 1.152 226 A CA 1.286 53.395 52.037 0.119 0.000 0.708 226 A CB 0.062 19.137 19.000 0.126 0.000 0.805 226 A HN 0.457 nan 8.150 nan 0.000 0.460 227 G N -2.711 106.095 108.800 0.010 0.000 2.229 227 G HA2 0.215 4.174 3.960 -0.001 0.000 0.189 227 G HA3 0.215 4.174 3.960 -0.001 0.000 0.189 227 G C 0.397 175.274 174.900 -0.039 0.000 1.000 227 G CA 0.075 45.156 45.100 -0.031 0.000 0.663 227 G HN 1.396 nan 8.290 nan 0.000 0.493 228 A N 0.468 123.276 122.820 -0.020 0.000 2.386 228 A HA 0.792 5.111 4.320 -0.001 0.000 0.248 228 A C 1.625 179.194 177.584 -0.025 0.000 1.082 228 A CA 1.066 53.085 52.037 -0.031 0.000 0.789 228 A CB 0.749 19.742 19.000 -0.013 0.000 1.025 228 A HN 1.666 nan 8.150 nan 0.000 0.490 229 A N 0.937 123.725 122.820 -0.054 0.000 2.208 229 A HA 0.497 4.817 4.320 -0.001 0.000 0.209 229 A C 1.134 178.785 177.584 0.112 0.000 1.161 229 A CA 1.428 53.458 52.037 -0.012 0.000 0.782 229 A CB -0.603 18.260 19.000 -0.228 0.000 0.816 229 A HN 2.313 nan 8.150 nan 0.000 0.477 230 G N -2.875 105.964 108.800 0.065 0.000 2.323 230 G HA2 0.613 4.572 3.960 -0.001 0.000 0.291 230 G HA3 0.613 4.572 3.960 -0.001 0.000 0.291 230 G C -1.307 173.611 174.900 0.031 0.000 1.278 230 G CA 0.034 45.183 45.100 0.082 0.000 0.860 230 G HN 1.234 nan 8.290 nan 0.000 0.504 231 A N -0.839 122.010 122.820 0.048 0.000 2.515 231 A HA 0.854 5.174 4.320 -0.001 0.000 0.298 231 A C -1.036 176.535 177.584 -0.021 0.000 1.059 231 A CA -0.573 51.484 52.037 0.033 0.000 0.698 231 A CB 1.300 20.369 19.000 0.116 0.000 1.289 231 A HN 0.934 nan 8.150 nan 0.000 0.404 232 I N 0.934 121.469 120.570 -0.058 0.000 2.493 232 I HA 0.590 4.760 4.170 -0.001 0.000 0.298 232 I C 0.163 176.312 176.117 0.053 0.000 0.998 232 I CA -0.513 60.735 61.300 -0.087 0.000 1.137 232 I CB 2.174 40.120 38.000 -0.090 0.000 1.310 232 I HN 0.542 nan 8.210 nan 0.000 0.445 233 S N 2.888 118.621 115.700 0.056 0.000 2.614 233 S HA 0.719 5.189 4.470 -0.001 0.000 0.288 233 S C 0.067 174.797 174.600 0.218 0.000 1.137 233 S CA -0.263 58.063 58.200 0.209 0.000 0.992 233 S CB 1.541 64.997 63.200 0.428 0.000 1.026 233 S HN 0.864 nan 8.310 nan 0.000 0.486 234 G N 2.090 111.006 108.800 0.192 0.000 2.531 234 G HA2 0.117 4.077 3.960 -0.001 0.000 0.210 234 G HA3 0.117 4.077 3.960 -0.001 0.000 0.210 234 G C 1.265 176.282 174.900 0.195 0.000 1.547 234 G CA 0.481 45.732 45.100 0.250 0.000 0.740 234 G HN 0.651 nan 8.290 nan 0.000 0.611 235 S N 1.563 117.309 115.700 0.077 0.000 2.380 235 S HA -0.194 4.275 4.470 -0.001 0.000 0.229 235 S C 2.679 177.307 174.600 0.046 0.000 1.043 235 S CA 1.766 59.993 58.200 0.046 0.000 1.038 235 S CB -0.490 62.703 63.200 -0.011 0.000 0.872 235 S HN 0.651 nan 8.310 nan 0.000 0.456 236 A N 1.399 124.275 122.820 0.094 0.000 1.940 236 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 236 A C 2.007 179.483 177.584 -0.180 0.000 1.176 236 A CA 1.253 53.322 52.037 0.054 0.000 0.631 236 A CB -0.528 18.701 19.000 0.382 0.000 0.814 236 A HN 0.434 nan 8.150 nan 0.000 0.446 237 I N -0.273 120.306 120.570 0.014 0.000 2.233 237 I HA -0.132 4.038 4.170 -0.001 0.000 0.243 237 I C 2.471 178.551 176.117 -0.061 0.000 1.093 237 I CA 1.086 62.366 61.300 -0.032 0.000 1.380 237 I CB -1.360 36.730 38.000 0.151 0.000 1.067 237 I HN 0.140 nan 8.210 nan 0.000 0.413 238 V N 1.201 121.125 119.914 0.018 0.000 2.490 238 V HA -0.259 3.861 4.120 -0.001 0.000 0.250 238 V C 2.562 178.638 176.094 -0.030 0.000 1.061 238 V CA 1.616 63.925 62.300 0.015 0.000 1.064 238 V CB -0.872 31.001 31.823 0.083 0.000 0.670 238 V HN 0.415 nan 8.190 nan 0.000 0.461 239 K N 0.181 120.545 120.400 -0.059 0.000 2.097 239 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 239 K C 2.029 178.568 176.600 -0.102 0.000 1.049 239 K CA 1.493 57.736 56.287 -0.073 0.000 0.933 239 K CB -0.193 32.257 32.500 -0.083 0.000 0.717 239 K HN 0.444 nan 8.250 nan 0.000 0.442 240 I N 0.799 121.271 120.570 -0.163 0.000 2.394 240 I HA -0.257 3.913 4.170 -0.001 0.000 0.251 240 I C 2.023 178.087 176.117 -0.088 0.000 1.136 240 I CA 0.968 62.173 61.300 -0.158 0.000 1.425 240 I CB -0.139 37.719 38.000 -0.236 0.000 1.079 240 I HN 0.184 nan 8.210 nan 0.000 0.425 241 I N 0.984 121.512 120.570 -0.070 0.000 2.233 241 I HA -0.248 3.921 4.170 -0.001 0.000 0.243 241 I C 2.598 178.695 176.117 -0.033 0.000 1.093 241 I CA 1.358 62.632 61.300 -0.044 0.000 1.380 241 I CB -0.438 37.540 38.000 -0.036 0.000 1.067 241 I HN 0.309 nan 8.210 nan 0.000 0.413 242 E N 2.793 122.974 120.200 -0.030 0.000 2.338 242 E HA -0.224 4.126 4.350 -0.001 0.000 0.197 242 E C 1.455 178.042 176.600 -0.021 0.000 1.007 242 E CA 0.926 57.314 56.400 -0.020 0.000 0.849 242 E CB -0.192 29.499 29.700 -0.014 0.000 0.774 242 E HN 0.599 nan 8.360 nan 0.000 0.506 243 K N -0.306 120.076 120.400 -0.030 0.000 2.455 243 K HA 0.236 4.556 4.320 -0.001 0.000 0.206 243 K C 0.359 176.945 176.600 -0.023 0.000 1.027 243 K CA -0.324 55.948 56.287 -0.025 0.000 1.113 243 K CB 0.366 32.848 32.500 -0.030 0.000 0.850 243 K HN -0.077 nan 8.250 nan 0.000 0.503 244 N N 1.029 119.715 118.700 -0.023 0.000 2.301 244 N HA 0.074 4.814 4.740 -0.001 0.000 0.247 244 N C 0.606 176.107 175.510 -0.015 0.000 1.347 244 N CA -0.081 52.958 53.050 -0.019 0.000 0.844 244 N CB 0.754 39.227 38.487 -0.022 0.000 1.332 244 N HN 0.034 nan 8.380 nan 0.000 0.494 245 L N 0.972 122.187 121.223 -0.013 0.000 2.043 245 L HA -0.070 4.270 4.340 -0.001 0.000 0.212 245 L C 2.310 179.176 176.870 -0.008 0.000 1.075 245 L CA 1.749 56.583 54.840 -0.010 0.000 0.752 245 L CB -1.461 40.593 42.059 -0.008 0.000 0.891 245 L HN 0.134 nan 8.230 nan 0.000 0.432 246 A N -0.814 122.002 122.820 -0.007 0.000 2.235 246 A HA 0.040 4.360 4.320 -0.001 0.000 0.208 246 A C 1.123 178.704 177.584 -0.005 0.000 1.172 246 A CA 0.758 52.792 52.037 -0.005 0.000 0.786 246 A CB -0.402 18.596 19.000 -0.004 0.000 0.804 246 A HN 0.475 nan 8.150 nan 0.000 0.479 247 S N -1.329 114.368 115.700 -0.006 0.000 2.112 247 S HA 0.447 4.917 4.470 -0.001 0.000 0.151 247 S C -2.269 172.327 174.600 -0.006 0.000 1.723 247 S CA -1.093 57.104 58.200 -0.005 0.000 1.263 247 S CB 1.161 64.357 63.200 -0.005 0.000 1.194 247 S HN 0.025 nan 8.310 nan 0.000 0.419 248 P HA -0.209 nan 4.420 nan 0.000 0.215 248 P C 1.591 178.889 177.300 -0.003 0.000 1.163 248 P CA 1.255 64.352 63.100 -0.005 0.000 0.894 248 P CB 0.191 31.888 31.700 -0.004 0.000 0.791 249 K N -0.109 120.290 120.400 -0.001 0.000 2.009 249 K HA -0.232 4.088 4.320 -0.001 0.000 0.210 249 K C 2.205 178.806 176.600 0.002 0.000 1.049 249 K CA 1.777 58.065 56.287 0.001 0.000 0.929 249 K CB -0.423 32.078 32.500 0.002 0.000 0.714 249 K HN 0.078 nan 8.250 nan 0.000 0.440 250 Q N 0.235 120.035 119.800 0.000 0.000 2.181 250 Q HA -0.198 4.142 4.340 -0.001 0.000 0.205 250 Q C 2.150 178.149 176.000 -0.002 0.000 0.980 250 Q CA 1.886 57.690 55.803 0.000 0.000 0.862 250 Q CB -0.168 28.569 28.738 -0.002 0.000 0.905 250 Q HN 0.445 nan 8.270 nan 0.000 0.429 251 M N 0.495 120.091 119.600 -0.006 0.000 2.065 251 M HA -0.222 4.258 4.480 -0.001 0.000 0.259 251 M C 1.845 178.142 176.300 -0.005 0.000 1.069 251 M CA 1.634 56.926 55.300 -0.012 0.000 1.110 251 M CB -0.036 32.555 32.600 -0.015 0.000 1.328 251 M HN 0.251 nan 8.290 nan 0.000 0.405 252 L N -0.044 121.180 121.223 0.001 0.000 2.083 252 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 252 L C 2.767 179.648 176.870 0.019 0.000 1.083 252 L CA 1.142 55.987 54.840 0.010 0.000 0.752 252 L CB -1.097 40.968 42.059 0.009 0.000 0.899 252 L HN 0.422 nan 8.230 nan 0.000 0.433 253 A N -0.316 122.514 122.820 0.016 0.000 1.902 253 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 253 A C 2.283 179.885 177.584 0.031 0.000 1.181 253 A CA 1.706 53.756 52.037 0.021 0.000 0.623 253 A CB -0.449 18.560 19.000 0.015 0.000 0.818 253 A HN 0.420 nan 8.150 nan 0.000 0.443 254 E N -0.415 119.799 120.200 0.023 0.000 2.106 254 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 254 E C 1.971 178.606 176.600 0.058 0.000 0.984 254 E CA 0.691 57.109 56.400 0.030 0.000 0.806 254 E CB -0.144 29.554 29.700 -0.003 0.000 0.750 254 E HN 0.633 nan 8.360 nan 0.000 0.458 255 L N 0.259 121.507 121.223 0.042 0.000 2.046 255 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 255 L C 2.790 179.746 176.870 0.142 0.000 1.077 255 L CA 1.168 56.057 54.840 0.081 0.000 0.747 255 L CB -0.308 41.779 42.059 0.047 0.000 0.896 255 L HN 0.079 nan 8.230 nan 0.000 0.432 256 R N -0.352 120.203 120.500 0.092 0.000 2.073 256 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 256 R C 2.433 178.784 176.300 0.084 0.000 1.134 256 R CA 1.799 57.948 56.100 0.080 0.000 0.952 256 R CB -0.116 30.214 30.300 0.049 0.000 0.850 256 R HN 0.173 nan 8.270 nan 0.000 0.433 257 S N 0.061 115.813 115.700 0.087 0.000 2.368 257 S HA -0.144 4.326 4.470 -0.001 0.000 0.225 257 S C 1.423 176.084 174.600 0.101 0.000 1.030 257 S CA 1.293 59.538 58.200 0.075 0.000 0.999 257 S CB -0.392 62.852 63.200 0.072 0.000 0.844 257 S HN 0.343 nan 8.310 nan 0.000 0.459 258 F N 2.324 122.265 119.950 -0.016 0.000 2.051 258 F HA -0.125 4.402 4.527 -0.000 0.000 0.296 258 F C 2.252 178.009 175.800 -0.073 0.000 1.122 258 F CA 1.182 59.165 58.000 -0.028 0.000 1.201 258 F CB -0.686 38.322 39.000 0.013 0.000 0.978 258 F HN -0.056 nan 8.300 nan 0.000 0.472 259 V N 0.434 120.441 119.914 0.155 0.000 2.332 259 V HA -0.331 3.788 4.120 -0.001 0.000 0.248 259 V C 2.601 178.605 176.094 -0.149 0.000 1.055 259 V CA 2.118 64.440 62.300 0.036 0.000 1.038 259 V CB -1.243 30.728 31.823 0.247 0.000 0.651 259 V HN 0.582 nan 8.190 nan 0.000 0.450 260 S N 0.990 116.650 115.700 -0.067 0.000 2.382 260 S HA -0.153 4.317 4.470 -0.001 0.000 0.228 260 S C 2.077 176.579 174.600 -0.162 0.000 1.027 260 S CA 1.330 59.480 58.200 -0.083 0.000 0.991 260 S CB -0.544 62.637 63.200 -0.033 0.000 0.823 260 S HN 0.589 nan 8.310 nan 0.000 0.469 261 A N 2.132 124.827 122.820 -0.209 0.000 1.897 261 A HA 0.135 4.455 4.320 -0.001 0.000 0.215 261 A C 2.347 179.703 177.584 -0.379 0.000 1.181 261 A CA 1.505 53.394 52.037 -0.247 0.000 0.620 261 A CB -0.584 18.278 19.000 -0.229 0.000 0.821 261 A HN 0.455 nan 8.150 nan 0.000 0.443 262 M N -0.461 118.760 119.600 -0.631 0.000 2.099 262 M HA -0.093 4.387 4.480 -0.001 0.000 0.262 262 M C 2.094 177.965 176.300 -0.715 0.000 1.067 262 M CA 1.929 56.696 55.300 -0.890 0.000 1.124 262 M CB -1.046 30.509 32.600 -1.741 0.000 1.353 262 M HN 0.420 nan 8.290 nan 0.000 0.410 263 K N 0.981 121.022 120.400 -0.598 0.000 2.057 263 K HA -0.002 4.318 4.320 -0.001 0.000 0.207 263 K C 1.866 178.381 176.600 -0.141 0.000 1.049 263 K CA 1.784 57.933 56.287 -0.230 0.000 0.931 263 K CB -0.620 31.843 32.500 -0.063 0.000 0.714 263 K HN 0.207 nan 8.250 nan 0.000 0.440 264 A N 0.552 123.279 122.820 -0.155 0.000 1.978 264 A HA -0.081 4.239 4.320 -0.001 0.000 0.220 264 A C 2.329 179.857 177.584 -0.094 0.000 1.170 264 A CA 2.021 53.997 52.037 -0.101 0.000 0.636 264 A CB -0.992 17.949 19.000 -0.099 0.000 0.810 264 A HN 0.439 nan 8.150 nan 0.000 0.448 265 A N 0.104 122.843 122.820 -0.134 0.000 2.067 265 A HA -0.000 4.320 4.320 -0.001 0.000 0.219 265 A C 2.338 179.885 177.584 -0.062 0.000 1.158 265 A CA 1.917 53.891 52.037 -0.104 0.000 0.661 265 A CB -0.678 18.238 19.000 -0.140 0.000 0.801 265 A HN 0.980 nan 8.150 nan 0.000 0.452 266 S N -0.871 114.798 115.700 -0.052 0.000 2.501 266 S HA 0.033 4.503 4.470 -0.001 0.000 0.220 266 S C 1.832 176.435 174.600 0.006 0.000 0.997 266 S CA 0.386 58.586 58.200 -0.001 0.000 0.919 266 S CB -0.184 63.041 63.200 0.041 0.000 0.778 266 S HN 0.623 nan 8.310 nan 0.000 0.523 267 R N 1.444 121.939 120.500 -0.009 0.000 2.066 267 R HA 0.534 4.874 4.340 -0.001 0.000 0.224 267 R C 0.877 177.175 176.300 -0.004 0.000 1.122 267 R CA 1.024 57.123 56.100 -0.002 0.000 0.974 267 R CB -0.127 30.168 30.300 -0.009 0.000 0.871 267 R HN 0.512 nan 8.270 nan 0.000 0.435 268 A N 0.000 122.813 122.820 -0.012 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 268 A CA 0.000 nan 52.037 nan 0.000 0.836 268 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486