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 2va1_1_F DATA FIRST_RESID 2 DATA SEQUENCE RKQRIVIKIS GACLKQNDSS IIDFIKINDL AEQIEKISKK YIVSIVLGGG DATA SEQUENCE NIWRGSIAKE LDMDRNLADN MGMMATIING LALENALNHL NVNTIVLSAI DATA SEQUENCE KCDKLVHESS ANNIKKAIEK EQVMIFVAGT GFPYFTTDSC AAIRAAETES DATA SEQUENCE SIILMGKNGV DGVYDSXXXX XXXXQFYEHI TFNMALTQNL KVMDATALAL DATA SEQUENCE CQENNINLLV FNIDKPNAIV DVLEKKNKYT IVSK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.263 176.300 -0.061 0.000 0.893 2 R CA 0.000 56.075 56.100 -0.041 0.000 0.921 2 R CB 0.000 30.271 30.300 -0.049 0.000 0.687 3 K N 2.166 122.532 120.400 -0.057 0.000 2.363 3 K HA 0.098 4.418 4.320 -0.000 0.000 0.289 3 K C -0.429 176.157 176.600 -0.022 0.000 1.063 3 K CA 0.388 56.630 56.287 -0.074 0.000 0.967 3 K CB 0.914 33.383 32.500 -0.052 0.000 0.987 3 K HN 0.131 nan 8.250 nan 0.000 0.473 4 Q N 2.371 122.160 119.800 -0.019 0.000 2.299 4 Q HA 0.196 4.536 4.340 -0.000 0.000 0.246 4 Q C -0.462 175.650 176.000 0.187 0.000 0.935 4 Q CA -0.238 55.615 55.803 0.083 0.000 0.887 4 Q CB 1.294 30.096 28.738 0.107 0.000 1.223 4 Q HN 0.335 nan 8.270 nan 0.000 0.439 5 R N 2.046 122.630 120.500 0.141 0.000 2.346 5 R HA 0.550 4.890 4.340 -0.000 0.000 0.311 5 R C -0.413 175.950 176.300 0.106 0.000 0.983 5 R CA -0.405 55.771 56.100 0.128 0.000 0.880 5 R CB 0.673 31.026 30.300 0.088 0.000 1.100 5 R HN 0.564 nan 8.270 nan 0.000 0.453 6 I N -1.752 118.868 120.570 0.083 0.000 2.828 6 I HA 0.599 4.769 4.170 -0.000 0.000 0.302 6 I C -0.869 175.271 176.117 0.039 0.000 1.101 6 I CA -1.314 59.996 61.300 0.017 0.000 1.031 6 I CB 2.264 40.196 38.000 -0.113 0.000 1.231 6 I HN 0.161 nan 8.210 nan 0.000 0.427 7 V N 5.652 125.587 119.914 0.037 0.000 2.417 7 V HA 0.476 4.596 4.120 -0.000 0.000 0.291 7 V C -0.009 176.119 176.094 0.056 0.000 1.024 7 V CA -0.403 61.935 62.300 0.064 0.000 0.861 7 V CB 1.632 33.491 31.823 0.059 0.000 0.985 7 V HN 0.520 nan 8.190 nan 0.000 0.436 8 I N 5.198 125.810 120.570 0.071 0.000 2.330 8 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 8 I C 0.206 176.377 176.117 0.089 0.000 1.001 8 I CA -0.631 60.719 61.300 0.082 0.000 1.193 8 I CB 1.256 39.301 38.000 0.075 0.000 1.345 8 I HN 0.383 nan 8.210 nan 0.000 0.461 9 K N 8.223 128.674 120.400 0.086 0.000 2.316 9 K HA 0.433 4.753 4.320 -0.000 0.000 0.289 9 K C -0.867 175.763 176.600 0.050 0.000 1.070 9 K CA -0.219 56.108 56.287 0.068 0.000 0.928 9 K CB 0.516 33.051 32.500 0.057 0.000 1.039 9 K HN 0.603 nan 8.250 nan 0.000 0.480 10 I N 4.126 124.726 120.570 0.050 0.000 2.390 10 I HA 0.035 4.205 4.170 -0.000 0.000 0.283 10 I C 0.628 176.763 176.117 0.031 0.000 1.016 10 I CA -0.561 60.760 61.300 0.034 0.000 1.151 10 I CB 1.491 39.517 38.000 0.043 0.000 1.293 10 I HN 0.565 nan 8.210 nan 0.000 0.458 11 S N 3.849 119.558 115.700 0.016 0.000 2.589 11 S HA 0.186 4.656 4.470 -0.000 0.000 0.265 11 S C 1.493 176.108 174.600 0.024 0.000 1.342 11 S CA 0.019 58.232 58.200 0.021 0.000 1.005 11 S CB 1.437 64.640 63.200 0.006 0.000 0.909 11 S HN 0.770 nan 8.310 nan 0.000 0.555 12 G N 0.949 109.769 108.800 0.033 0.000 2.442 12 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.219 12 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.219 12 G C 1.585 176.500 174.900 0.025 0.000 1.141 12 G CA 0.767 45.889 45.100 0.037 0.000 0.763 12 G HN 1.216 nan 8.290 nan 0.000 0.554 13 A N -0.087 122.742 122.820 0.015 0.000 2.024 13 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 13 A C 2.445 180.031 177.584 0.003 0.000 1.164 13 A CA 1.710 53.750 52.037 0.006 0.000 0.643 13 A CB -0.880 18.119 19.000 -0.003 0.000 0.806 13 A HN 0.442 nan 8.150 nan 0.000 0.451 14 C N -1.066 118.235 119.300 0.002 0.000 2.437 14 C HA 0.087 4.548 4.460 -0.000 0.000 0.283 14 C C 2.115 177.110 174.990 0.008 0.000 1.424 14 C CA 0.788 59.806 59.018 -0.000 0.000 1.782 14 C CB -1.385 26.355 27.740 -0.001 0.000 1.833 14 C HN 0.617 nan 8.230 nan 0.000 0.532 15 L N -0.474 120.758 121.223 0.017 0.000 2.616 15 L HA 0.203 4.543 4.340 -0.000 0.000 0.229 15 L C 0.691 177.577 176.870 0.028 0.000 1.110 15 L CA 0.432 55.287 54.840 0.024 0.000 0.884 15 L CB -0.167 41.912 42.059 0.034 0.000 1.115 15 L HN 0.134 nan 8.230 nan 0.000 0.481 16 K N -0.145 120.268 120.400 0.022 0.000 2.270 16 K HA 0.242 4.562 4.320 -0.000 0.000 0.255 16 K C 0.394 177.003 176.600 0.015 0.000 0.936 16 K CA -0.434 55.868 56.287 0.025 0.000 0.809 16 K CB 1.741 34.257 32.500 0.026 0.000 1.131 16 K HN -0.211 nan 8.250 nan 0.000 0.427 17 Q N 1.461 121.273 119.800 0.020 0.000 2.287 17 Q HA 0.143 4.483 4.340 -0.000 0.000 0.201 17 Q C -0.182 175.827 176.000 0.015 0.000 0.946 17 Q CA 1.022 56.833 55.803 0.012 0.000 0.868 17 Q CB 0.373 29.117 28.738 0.011 0.000 0.967 17 Q HN 0.665 nan 8.270 nan 0.000 0.516 18 N N -0.895 117.819 118.700 0.023 0.000 2.732 18 N HA 0.111 4.851 4.740 -0.000 0.000 0.259 18 N C -0.882 174.642 175.510 0.023 0.000 1.402 18 N CA -0.216 52.847 53.050 0.021 0.000 0.829 18 N CB 1.267 39.768 38.487 0.025 0.000 1.495 18 N HN -0.295 nan 8.380 nan 0.000 0.511 19 D N -0.716 119.695 120.400 0.018 0.000 2.350 19 D HA -0.067 4.573 4.640 -0.000 0.000 0.216 19 D C 1.356 177.670 176.300 0.023 0.000 0.968 19 D CA 0.906 54.916 54.000 0.017 0.000 0.894 19 D CB -0.128 40.678 40.800 0.010 0.000 0.909 19 D HN 0.532 nan 8.370 nan 0.000 0.520 20 S N -1.346 114.370 115.700 0.026 0.000 2.402 20 S HA -0.005 4.465 4.470 -0.000 0.000 0.229 20 S C 1.028 175.649 174.600 0.035 0.000 1.021 20 S CA 0.162 58.380 58.200 0.029 0.000 0.974 20 S CB 0.214 63.432 63.200 0.031 0.000 0.800 20 S HN -0.059 nan 8.310 nan 0.000 0.484 21 S N 0.391 116.117 115.700 0.043 0.000 2.571 21 S HA 0.513 4.983 4.470 -0.000 0.000 0.284 21 S C 0.861 175.491 174.600 0.051 0.000 1.128 21 S CA -0.783 57.448 58.200 0.051 0.000 0.970 21 S CB 1.673 64.914 63.200 0.070 0.000 1.039 21 S HN 0.453 nan 8.310 nan 0.000 0.485 22 I N 0.946 121.546 120.570 0.050 0.000 2.394 22 I HA 0.214 4.384 4.170 -0.000 0.000 0.251 22 I C 0.091 176.241 176.117 0.055 0.000 1.136 22 I CA 1.430 62.761 61.300 0.051 0.000 1.425 22 I CB -0.064 37.968 38.000 0.054 0.000 1.079 22 I HN 0.383 nan 8.210 nan 0.000 0.425 23 I N 1.150 121.758 120.570 0.064 0.000 2.466 23 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 23 I C -1.207 174.972 176.117 0.104 0.000 1.026 23 I CA -0.650 60.694 61.300 0.073 0.000 1.078 23 I CB 1.909 39.952 38.000 0.071 0.000 1.249 23 I HN -0.014 nan 8.210 nan 0.000 0.429 24 D N 4.600 125.058 120.400 0.097 0.000 2.232 24 D HA 0.220 4.860 4.640 -0.000 0.000 0.242 24 D C 0.801 177.180 176.300 0.132 0.000 1.093 24 D CA -0.423 53.653 54.000 0.126 0.000 0.845 24 D CB 0.905 41.730 40.800 0.043 0.000 1.124 24 D HN 0.409 nan 8.370 nan 0.000 0.467 25 F N 4.042 124.007 119.950 0.025 0.000 2.186 25 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 25 F C 1.665 177.483 175.800 0.030 0.000 1.090 25 F CA 0.657 58.675 58.000 0.030 0.000 1.307 25 F CB -0.791 38.228 39.000 0.032 0.000 1.019 25 F HN 0.401 nan 8.300 nan 0.000 0.489 26 I N -0.360 119.688 120.570 -0.870 0.000 2.286 26 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 26 I C 2.267 178.239 176.117 -0.242 0.000 1.104 26 I CA 1.343 62.279 61.300 -0.607 0.000 1.397 26 I CB -0.774 36.832 38.000 -0.657 0.000 1.072 26 I HN 0.055 nan 8.210 nan 0.000 0.417 27 K N 1.068 121.368 120.400 -0.167 0.000 2.057 27 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 27 K C 2.281 178.863 176.600 -0.030 0.000 1.050 27 K CA 1.789 58.032 56.287 -0.072 0.000 0.935 27 K CB -0.209 32.265 32.500 -0.043 0.000 0.715 27 K HN 0.402 nan 8.250 nan 0.000 0.439 28 I N 1.443 122.007 120.570 -0.009 0.000 2.439 28 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 28 I C 1.611 177.744 176.117 0.027 0.000 1.139 28 I CA 1.016 62.331 61.300 0.024 0.000 1.438 28 I CB 0.033 38.063 38.000 0.051 0.000 1.085 28 I HN 0.194 nan 8.210 nan 0.000 0.427 29 N N 0.690 119.403 118.700 0.022 0.000 2.216 29 N HA -0.214 4.526 4.740 -0.000 0.000 0.183 29 N C 1.439 176.958 175.510 0.014 0.000 1.017 29 N CA 1.642 54.713 53.050 0.035 0.000 0.861 29 N CB -0.347 38.170 38.487 0.050 0.000 0.986 29 N HN 0.471 nan 8.380 nan 0.000 0.428 30 D N 0.636 121.029 120.400 -0.012 0.000 2.117 30 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 30 D C 1.974 178.282 176.300 0.013 0.000 0.987 30 D CA 0.564 54.560 54.000 -0.006 0.000 0.829 30 D CB 0.022 40.810 40.800 -0.020 0.000 0.961 30 D HN -0.059 nan 8.370 nan 0.000 0.460 31 L N 0.699 121.932 121.223 0.016 0.000 1.989 31 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 31 L C 2.566 179.453 176.870 0.028 0.000 1.071 31 L CA 1.970 56.827 54.840 0.027 0.000 0.749 31 L CB -1.664 40.411 42.059 0.028 0.000 0.890 31 L HN 0.208 nan 8.230 nan 0.000 0.431 32 A N -0.780 122.056 122.820 0.028 0.000 1.908 32 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 32 A C 2.299 179.901 177.584 0.030 0.000 1.181 32 A CA 1.833 53.888 52.037 0.029 0.000 0.627 32 A CB -0.573 18.448 19.000 0.036 0.000 0.818 32 A HN 0.532 nan 8.150 nan 0.000 0.445 33 E N -0.404 119.813 120.200 0.030 0.000 2.085 33 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 33 E C 2.220 178.836 176.600 0.026 0.000 0.994 33 E CA 1.476 57.893 56.400 0.028 0.000 0.801 33 E CB -0.158 29.556 29.700 0.024 0.000 0.743 33 E HN 0.769 nan 8.360 nan 0.000 0.453 34 Q N -0.021 119.794 119.800 0.025 0.000 2.050 34 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 34 Q C 2.396 178.411 176.000 0.025 0.000 0.980 34 Q CA 1.471 57.288 55.803 0.024 0.000 0.840 34 Q CB -0.118 28.637 28.738 0.028 0.000 0.898 34 Q HN 0.407 nan 8.270 nan 0.000 0.424 35 I N 0.919 121.505 120.570 0.026 0.000 2.286 35 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 35 I C 2.584 178.720 176.117 0.030 0.000 1.115 35 I CA 0.949 62.265 61.300 0.026 0.000 1.392 35 I CB -0.369 37.645 38.000 0.023 0.000 1.065 35 I HN 0.241 nan 8.210 nan 0.000 0.418 36 E N 1.869 122.086 120.200 0.028 0.000 2.049 36 E HA -0.285 4.065 4.350 -0.000 0.000 0.198 36 E C 2.117 178.736 176.600 0.032 0.000 1.007 36 E CA 1.839 58.256 56.400 0.028 0.000 0.809 36 E CB -0.003 29.713 29.700 0.027 0.000 0.749 36 E HN 0.474 nan 8.360 nan 0.000 0.450 37 K N -0.054 120.366 120.400 0.034 0.000 2.057 37 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 37 K C 2.390 179.026 176.600 0.061 0.000 1.050 37 K CA 1.276 57.585 56.287 0.038 0.000 0.935 37 K CB -0.150 32.369 32.500 0.031 0.000 0.715 37 K HN 0.177 nan 8.250 nan 0.000 0.439 38 I N 1.293 121.905 120.570 0.071 0.000 2.286 38 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 38 I C 2.348 178.569 176.117 0.173 0.000 1.115 38 I CA 1.295 62.673 61.300 0.131 0.000 1.392 38 I CB -0.369 37.664 38.000 0.055 0.000 1.065 38 I HN 0.185 nan 8.210 nan 0.000 0.418 39 S N 0.556 116.315 115.700 0.098 0.000 2.507 39 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 39 S C 1.795 176.429 174.600 0.056 0.000 0.988 39 S CA 0.537 58.786 58.200 0.081 0.000 0.944 39 S CB -0.245 62.981 63.200 0.045 0.000 0.762 39 S HN 0.342 nan 8.310 nan 0.000 0.526 40 K N 1.402 121.829 120.400 0.046 0.000 2.228 40 K HA 0.125 4.445 4.320 -0.000 0.000 0.202 40 K C 1.540 178.121 176.600 -0.031 0.000 1.051 40 K CA 0.902 57.194 56.287 0.009 0.000 0.960 40 K CB -0.091 32.414 32.500 0.008 0.000 0.743 40 K HN 0.497 nan 8.250 nan 0.000 0.458 41 K N -1.021 119.354 120.400 -0.042 0.000 2.391 41 K HA 0.142 4.462 4.320 -0.000 0.000 0.197 41 K C -0.245 176.065 176.600 -0.483 0.000 1.087 41 K CA 0.093 56.222 56.287 -0.263 0.000 1.012 41 K CB 0.709 33.003 32.500 -0.343 0.000 0.925 41 K HN -0.045 nan 8.250 nan 0.000 0.547 42 Y N -0.107 120.188 120.300 -0.009 0.000 2.545 42 Y HA 0.393 4.943 4.550 -0.000 0.000 0.348 42 Y C -0.273 175.627 175.900 0.001 0.000 1.002 42 Y CA -1.171 56.926 58.100 -0.005 0.000 1.039 42 Y CB 1.372 39.827 38.460 -0.008 0.000 1.271 42 Y HN -0.215 nan 8.280 nan 0.000 0.467 43 I N 3.082 123.752 120.570 0.167 0.000 2.337 43 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 43 I C -0.838 175.351 176.117 0.120 0.000 1.046 43 I CA -0.291 61.074 61.300 0.109 0.000 1.324 43 I CB 0.330 38.375 38.000 0.076 0.000 1.409 43 I HN 0.237 nan 8.210 nan 0.000 0.494 44 V N 5.942 125.910 119.914 0.089 0.000 2.370 44 V HA 0.323 4.443 4.120 -0.000 0.000 0.279 44 V C 0.116 176.253 176.094 0.071 0.000 1.029 44 V CA -0.382 61.962 62.300 0.073 0.000 0.870 44 V CB 1.422 33.276 31.823 0.052 0.000 0.984 44 V HN 0.674 nan 8.190 nan 0.000 0.451 45 S N 5.798 121.567 115.700 0.115 0.000 2.449 45 S HA 0.633 5.103 4.470 -0.000 0.000 0.310 45 S C -0.431 174.273 174.600 0.173 0.000 1.096 45 S CA -0.466 57.853 58.200 0.199 0.000 1.095 45 S CB 0.940 64.367 63.200 0.379 0.000 1.007 45 S HN 0.464 nan 8.310 nan 0.000 0.474 46 I N 3.662 124.319 120.570 0.146 0.000 2.354 46 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 46 I C -0.411 175.822 176.117 0.193 0.000 0.989 46 I CA -0.634 60.740 61.300 0.123 0.000 1.188 46 I CB 1.275 39.308 38.000 0.055 0.000 1.342 46 I HN 0.250 nan 8.210 nan 0.000 0.457 47 V N 7.604 127.616 119.914 0.163 0.000 2.334 47 V HA 0.414 4.534 4.120 -0.000 0.000 0.281 47 V C 0.226 176.382 176.094 0.103 0.000 1.016 47 V CA -0.535 61.858 62.300 0.154 0.000 0.832 47 V CB 1.827 33.718 31.823 0.113 0.000 0.999 47 V HN 0.465 nan 8.190 nan 0.000 0.439 48 L N 4.010 125.292 121.223 0.097 0.000 2.343 48 L HA 0.765 5.105 4.340 -0.000 0.000 0.275 48 L C 0.973 177.885 176.870 0.071 0.000 1.056 48 L CA -0.174 54.710 54.840 0.073 0.000 0.804 48 L CB 1.590 43.688 42.059 0.064 0.000 1.203 48 L HN 0.723 nan 8.230 nan 0.000 0.440 49 G N 0.186 109.024 108.800 0.063 0.000 2.531 49 G HA2 0.491 4.451 3.960 -0.000 0.000 0.313 49 G HA3 0.491 4.451 3.960 -0.000 0.000 0.313 49 G C 0.348 175.292 174.900 0.073 0.000 1.238 49 G CA -0.100 45.041 45.100 0.069 0.000 0.994 49 G HN 0.749 nan 8.290 nan 0.000 0.493 50 G N -1.455 107.400 108.800 0.091 0.000 3.839 50 G HA2 0.370 4.330 3.960 -0.000 0.000 0.286 50 G HA3 0.370 4.330 3.960 -0.000 0.000 0.286 50 G C 1.175 176.149 174.900 0.124 0.000 1.005 50 G CA 0.954 46.119 45.100 0.109 0.000 0.824 50 G HN 0.968 nan 8.290 nan 0.000 0.489 51 G N 2.106 110.958 108.800 0.087 0.000 2.479 51 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 51 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 51 G C 1.628 176.554 174.900 0.044 0.000 1.115 51 G CA 1.232 46.366 45.100 0.056 0.000 0.757 51 G HN 0.533 nan 8.290 nan 0.000 0.560 52 N N 0.668 119.399 118.700 0.053 0.000 2.381 52 N HA -0.023 4.717 4.740 -0.000 0.000 0.182 52 N C 1.827 177.376 175.510 0.064 0.000 1.025 52 N CA 1.049 54.128 53.050 0.047 0.000 0.888 52 N CB -0.153 38.362 38.487 0.046 0.000 0.965 52 N HN 0.468 nan 8.380 nan 0.000 0.438 53 I N -2.457 118.174 120.570 0.102 0.000 3.565 53 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 53 I C 0.373 176.631 176.117 0.233 0.000 1.193 53 I CA -0.047 61.339 61.300 0.143 0.000 1.402 53 I CB 0.510 38.594 38.000 0.141 0.000 1.284 53 I HN 0.077 nan 8.210 nan 0.000 0.454 54 W N 3.097 124.400 121.300 0.006 0.000 2.883 54 W HA 0.538 5.198 4.660 0.000 0.000 0.335 54 W C -1.170 175.350 176.519 0.002 0.000 1.083 54 W CA -0.537 56.809 57.345 0.002 0.000 1.233 54 W CB 1.976 31.436 29.460 0.001 0.000 1.412 54 W HN -0.127 nan 8.180 nan 0.000 0.490 55 R N 1.628 121.717 120.500 -0.685 0.000 2.867 55 R HA 0.447 4.787 4.340 -0.000 0.000 0.268 55 R C 0.998 176.905 176.300 -0.655 0.000 1.014 55 R CA -0.470 55.343 56.100 -0.477 0.000 0.946 55 R CB 1.178 31.300 30.300 -0.297 0.000 1.208 55 R HN 0.588 nan 8.270 nan 0.000 0.477 56 G N 0.049 108.670 108.800 -0.298 0.000 2.432 56 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 56 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 56 G C 1.371 176.135 174.900 -0.226 0.000 1.135 56 G CA 1.234 46.215 45.100 -0.198 0.000 0.767 56 G HN 0.618 nan 8.290 nan 0.000 0.550 57 S N 0.557 116.113 115.700 -0.240 0.000 2.383 57 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 57 S C 2.326 176.782 174.600 -0.240 0.000 1.026 57 S CA 1.074 59.159 58.200 -0.192 0.000 0.981 57 S CB -0.348 62.759 63.200 -0.154 0.000 0.818 57 S HN 0.359 nan 8.310 nan 0.000 0.472 58 I N 2.160 122.480 120.570 -0.417 0.000 2.353 58 I HA -0.035 4.135 4.170 -0.000 0.000 0.248 58 I C 3.064 178.975 176.117 -0.344 0.000 1.119 58 I CA 0.881 61.910 61.300 -0.451 0.000 1.417 58 I CB -0.667 36.895 38.000 -0.729 0.000 1.078 58 I HN 0.423 nan 8.210 nan 0.000 0.421 59 A N 1.116 123.714 122.820 -0.369 0.000 1.908 59 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 59 A C 2.378 179.971 177.584 0.017 0.000 1.181 59 A CA 2.145 54.190 52.037 0.014 0.000 0.627 59 A CB -0.526 18.547 19.000 0.122 0.000 0.818 59 A HN 0.361 nan 8.150 nan 0.000 0.445 60 K N -0.165 120.209 120.400 -0.042 0.000 2.025 60 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 60 K C 1.897 178.488 176.600 -0.015 0.000 1.049 60 K CA 1.665 57.939 56.287 -0.021 0.000 0.933 60 K CB -0.202 32.277 32.500 -0.035 0.000 0.714 60 K HN 0.609 nan 8.250 nan 0.000 0.438 61 E N 0.287 120.465 120.200 -0.037 0.000 2.118 61 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 61 E C 1.565 178.169 176.600 0.007 0.000 0.992 61 E CA 1.101 57.488 56.400 -0.022 0.000 0.804 61 E CB -0.013 29.662 29.700 -0.042 0.000 0.741 61 E HN 0.316 nan 8.360 nan 0.000 0.458 62 L N 0.749 121.990 121.223 0.030 0.000 2.612 62 L HA 0.017 4.357 4.340 -0.000 0.000 0.230 62 L C 0.113 177.020 176.870 0.062 0.000 1.140 62 L CA -0.169 54.710 54.840 0.066 0.000 0.896 62 L CB -0.065 42.075 42.059 0.135 0.000 1.065 62 L HN 0.087 nan 8.230 nan 0.000 0.447 63 D N 0.986 121.413 120.400 0.045 0.000 2.697 63 D HA -0.281 4.359 4.640 -0.000 0.000 0.235 63 D C 0.047 176.380 176.300 0.055 0.000 1.167 63 D CA 0.817 54.842 54.000 0.041 0.000 0.656 63 D CB -0.535 40.284 40.800 0.031 0.000 1.025 63 D HN 0.202 nan 8.370 nan 0.000 0.419 64 M N 1.385 121.032 119.600 0.078 0.000 2.180 64 M HA 0.210 4.690 4.480 -0.000 0.000 0.350 64 M C -0.031 176.313 176.300 0.074 0.000 1.125 64 M CA -0.874 54.482 55.300 0.093 0.000 1.031 64 M CB 0.793 33.496 32.600 0.170 0.000 1.623 64 M HN 0.186 nan 8.290 nan 0.000 0.451 65 D N 2.827 123.260 120.400 0.054 0.000 2.368 65 D HA -0.026 4.614 4.640 -0.000 0.000 0.240 65 D C 0.717 177.034 176.300 0.029 0.000 1.169 65 D CA -0.104 53.923 54.000 0.046 0.000 0.906 65 D CB 0.742 41.570 40.800 0.048 0.000 1.187 65 D HN 0.593 nan 8.370 nan 0.000 0.435 66 R N 0.923 121.424 120.500 0.003 0.000 2.096 66 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 66 R C 1.469 177.688 176.300 -0.134 0.000 1.127 66 R CA 1.354 57.386 56.100 -0.113 0.000 0.968 66 R CB -0.469 29.660 30.300 -0.286 0.000 0.861 66 R HN 0.473 nan 8.270 nan 0.000 0.440 67 N N 0.287 118.965 118.700 -0.038 0.000 2.061 67 N HA -0.191 4.549 4.740 -0.000 0.000 0.193 67 N C 1.468 176.956 175.510 -0.038 0.000 1.030 67 N CA 1.434 54.480 53.050 -0.006 0.000 0.856 67 N CB -0.397 38.119 38.487 0.049 0.000 1.023 67 N HN 0.204 nan 8.380 nan 0.000 0.424 68 L N 0.726 121.931 121.223 -0.030 0.000 2.131 68 L HA 0.145 4.485 4.340 -0.000 0.000 0.206 68 L C 2.043 178.862 176.870 -0.086 0.000 1.087 68 L CA 1.218 56.023 54.840 -0.059 0.000 0.767 68 L CB -0.923 41.113 42.059 -0.037 0.000 0.917 68 L HN 0.114 nan 8.230 nan 0.000 0.441 69 A N -0.575 122.245 122.820 -0.000 0.000 1.883 69 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 69 A C 1.985 179.592 177.584 0.040 0.000 1.186 69 A CA 2.008 54.119 52.037 0.123 0.000 0.624 69 A CB -0.862 18.283 19.000 0.241 0.000 0.822 69 A HN 0.517 nan 8.150 nan 0.000 0.444 70 D N -0.339 120.058 120.400 -0.005 0.000 2.219 70 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 70 D C 1.681 177.940 176.300 -0.070 0.000 0.970 70 D CA 1.046 55.040 54.000 -0.010 0.000 0.851 70 D CB -0.568 40.219 40.800 -0.021 0.000 0.943 70 D HN 0.644 nan 8.370 nan 0.000 0.488 71 N N -0.083 118.545 118.700 -0.120 0.000 2.120 71 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 71 N C 1.856 177.217 175.510 -0.248 0.000 1.024 71 N CA 0.684 53.642 53.050 -0.154 0.000 0.852 71 N CB 0.058 38.458 38.487 -0.145 0.000 1.003 71 N HN 0.061 nan 8.380 nan 0.000 0.424 72 M N 0.283 119.618 119.600 -0.441 0.000 2.117 72 M HA -0.057 4.423 4.480 -0.000 0.000 0.262 72 M C 2.431 178.391 176.300 -0.566 0.000 1.065 72 M CA 1.222 56.075 55.300 -0.745 0.000 1.114 72 M CB -1.488 30.102 32.600 -1.684 0.000 1.361 72 M HN 0.202 nan 8.290 nan 0.000 0.408 73 G N 0.192 108.755 108.800 -0.395 0.000 2.442 73 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 73 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 73 G C 1.620 176.510 174.900 -0.016 0.000 1.141 73 G CA 0.728 45.813 45.100 -0.024 0.000 0.763 73 G HN 0.388 nan 8.290 nan 0.000 0.554 74 M N 0.072 119.641 119.600 -0.052 0.000 2.175 74 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 74 M C 2.712 178.991 176.300 -0.036 0.000 1.063 74 M CA 1.151 56.435 55.300 -0.025 0.000 1.119 74 M CB -0.298 32.283 32.600 -0.031 0.000 1.377 74 M HN 0.170 nan 8.290 nan 0.000 0.415 75 M N -0.060 119.492 119.600 -0.080 0.000 2.117 75 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 75 M C 2.536 178.815 176.300 -0.037 0.000 1.065 75 M CA 1.699 56.957 55.300 -0.071 0.000 1.114 75 M CB -1.084 31.447 32.600 -0.116 0.000 1.361 75 M HN 0.355 nan 8.290 nan 0.000 0.408 76 A N 1.234 124.037 122.820 -0.029 0.000 1.908 76 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 76 A C 2.354 179.961 177.584 0.039 0.000 1.181 76 A CA 2.627 54.681 52.037 0.029 0.000 0.627 76 A CB -1.328 17.727 19.000 0.092 0.000 0.818 76 A HN 0.642 nan 8.150 nan 0.000 0.445 77 T N -1.523 113.053 114.554 0.037 0.000 2.833 77 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 77 T C 1.798 176.517 174.700 0.033 0.000 1.054 77 T CA 1.444 63.570 62.100 0.044 0.000 1.135 77 T CB -0.622 68.278 68.868 0.052 0.000 0.869 77 T HN 0.365 nan 8.240 nan 0.000 0.466 78 I N 0.820 121.402 120.570 0.019 0.000 2.226 78 I HA -0.073 4.097 4.170 -0.000 0.000 0.245 78 I C 2.544 178.668 176.117 0.012 0.000 1.100 78 I CA 1.313 62.621 61.300 0.013 0.000 1.374 78 I CB -0.419 37.581 38.000 0.000 0.000 1.057 78 I HN 0.217 nan 8.210 nan 0.000 0.413 79 I N 0.879 121.457 120.570 0.012 0.000 2.163 79 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 79 I C 2.239 178.369 176.117 0.022 0.000 1.085 79 I CA 1.434 62.744 61.300 0.016 0.000 1.347 79 I CB -0.578 37.434 38.000 0.020 0.000 1.044 79 I HN 0.300 nan 8.210 nan 0.000 0.408 80 N N 1.142 119.860 118.700 0.030 0.000 2.120 80 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 80 N C 1.899 177.424 175.510 0.025 0.000 1.024 80 N CA 1.617 54.687 53.050 0.033 0.000 0.852 80 N CB -0.839 37.673 38.487 0.041 0.000 1.003 80 N HN 0.450 nan 8.380 nan 0.000 0.424 81 G N 1.121 109.934 108.800 0.022 0.000 2.418 81 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 81 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 81 G C 1.641 176.541 174.900 0.000 0.000 1.158 81 G CA 0.358 45.465 45.100 0.012 0.000 0.771 81 G HN 0.246 nan 8.290 nan 0.000 0.545 82 L N 0.440 121.664 121.223 0.002 0.000 2.156 82 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 82 L C 3.361 180.226 176.870 -0.009 0.000 1.095 82 L CA 0.759 55.596 54.840 -0.005 0.000 0.770 82 L CB -0.295 41.763 42.059 -0.002 0.000 0.914 82 L HN 0.318 nan 8.230 nan 0.000 0.439 83 A N -0.080 122.742 122.820 0.003 0.000 1.898 83 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 83 A C 2.272 179.858 177.584 0.002 0.000 1.181 83 A CA 1.235 53.278 52.037 0.010 0.000 0.620 83 A CB -0.616 18.401 19.000 0.029 0.000 0.819 83 A HN 0.340 nan 8.150 nan 0.000 0.442 84 L N -0.537 120.688 121.223 0.004 0.000 2.056 84 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 84 L C 2.623 179.479 176.870 -0.023 0.000 1.078 84 L CA 2.206 57.046 54.840 -0.000 0.000 0.749 84 L CB -0.440 41.623 42.059 0.006 0.000 0.901 84 L HN 0.695 nan 8.230 nan 0.000 0.433 85 E N 0.186 120.366 120.200 -0.034 0.000 2.058 85 E HA -0.331 4.019 4.350 -0.000 0.000 0.194 85 E C 1.827 178.373 176.600 -0.090 0.000 0.997 85 E CA 1.937 58.305 56.400 -0.053 0.000 0.801 85 E CB -0.073 29.600 29.700 -0.044 0.000 0.746 85 E HN 0.469 nan 8.360 nan 0.000 0.450 86 N N 0.140 118.776 118.700 -0.107 0.000 2.069 86 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 86 N C 1.677 176.997 175.510 -0.317 0.000 1.031 86 N CA 1.993 54.911 53.050 -0.219 0.000 0.852 86 N CB -0.332 38.062 38.487 -0.155 0.000 1.018 86 N HN 0.258 nan 8.380 nan 0.000 0.423 87 A N 0.238 122.983 122.820 -0.124 0.000 1.933 87 A HA -0.064 4.255 4.320 -0.000 0.000 0.218 87 A C 2.289 179.865 177.584 -0.014 0.000 1.175 87 A CA 1.107 53.130 52.037 -0.023 0.000 0.628 87 A CB -0.753 18.270 19.000 0.038 0.000 0.814 87 A HN 0.390 nan 8.150 nan 0.000 0.444 88 L N -0.498 120.702 121.223 -0.039 0.000 2.156 88 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 88 L C 2.191 179.045 176.870 -0.026 0.000 1.095 88 L CA 0.742 55.571 54.840 -0.018 0.000 0.770 88 L CB -0.510 41.536 42.059 -0.022 0.000 0.914 88 L HN 0.329 nan 8.230 nan 0.000 0.439 89 N N -0.627 118.021 118.700 -0.086 0.000 2.166 89 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 89 N C 1.768 177.280 175.510 0.004 0.000 1.019 89 N CA 1.147 54.151 53.050 -0.076 0.000 0.856 89 N CB -0.345 38.061 38.487 -0.135 0.000 0.993 89 N HN 0.353 nan 8.380 nan 0.000 0.426 90 H N -0.189 118.891 119.070 0.016 0.000 2.518 90 H HA 0.033 4.589 4.556 0.000 0.000 0.289 90 H C 1.086 176.425 175.328 0.017 0.000 1.051 90 H CA 0.519 56.578 56.048 0.019 0.000 1.280 90 H CB 0.064 29.842 29.762 0.026 0.000 1.380 90 H HN 0.087 nan 8.280 nan 0.000 0.566 91 L N 0.231 121.530 121.223 0.125 0.000 2.700 91 L HA 0.092 4.432 4.340 -0.000 0.000 0.234 91 L C 0.345 177.245 176.870 0.049 0.000 1.156 91 L CA 0.123 55.008 54.840 0.076 0.000 0.946 91 L CB -0.334 41.761 42.059 0.059 0.000 1.216 91 L HN 0.071 nan 8.230 nan 0.000 0.493 92 N N -1.336 117.393 118.700 0.049 0.000 2.714 92 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 92 N C -0.359 175.160 175.510 0.015 0.000 1.117 92 N CA 0.614 53.682 53.050 0.030 0.000 0.719 92 N CB -1.330 37.174 38.487 0.029 0.000 1.081 92 N HN 0.036 nan 8.380 nan 0.000 0.557 93 V N 0.789 120.709 119.914 0.010 0.000 2.461 93 V HA 0.101 4.221 4.120 -0.000 0.000 0.275 93 V C 1.064 177.150 176.094 -0.012 0.000 1.047 93 V CA -0.658 61.642 62.300 0.001 0.000 0.955 93 V CB 1.334 33.158 31.823 0.002 0.000 0.988 93 V HN 0.315 nan 8.190 nan 0.000 0.471 94 N N 3.061 121.752 118.700 -0.015 0.000 2.438 94 N HA 0.188 4.928 4.740 -0.000 0.000 0.267 94 N C -0.283 175.201 175.510 -0.042 0.000 1.222 94 N CA 0.096 53.129 53.050 -0.028 0.000 0.930 94 N CB 0.429 38.900 38.487 -0.026 0.000 1.083 94 N HN 0.821 nan 8.380 nan 0.000 0.476 95 T N 3.548 118.068 114.554 -0.056 0.000 2.900 95 T HA 0.509 4.859 4.350 -0.000 0.000 0.303 95 T C -1.198 173.440 174.700 -0.102 0.000 1.142 95 T CA -0.732 61.323 62.100 -0.075 0.000 1.007 95 T CB 1.057 69.888 68.868 -0.062 0.000 1.156 95 T HN 0.430 nan 8.240 nan 0.000 0.490 96 I N 3.402 123.889 120.570 -0.139 0.000 2.656 96 I HA 0.635 4.805 4.170 -0.000 0.000 0.292 96 I C -1.315 174.697 176.117 -0.175 0.000 1.144 96 I CA -0.996 60.197 61.300 -0.177 0.000 1.038 96 I CB 2.080 39.925 38.000 -0.259 0.000 1.244 96 I HN 0.490 nan 8.210 nan 0.000 0.420 97 V N 7.986 127.842 119.914 -0.096 0.000 2.385 97 V HA 0.349 4.469 4.120 -0.000 0.000 0.269 97 V C -0.118 175.949 176.094 -0.046 0.000 1.043 97 V CA -0.277 61.980 62.300 -0.072 0.000 0.906 97 V CB 1.064 32.886 31.823 -0.002 0.000 0.995 97 V HN 0.445 nan 8.190 nan 0.000 0.467 98 L N 4.638 125.784 121.223 -0.129 0.000 2.298 98 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 98 L C 0.179 177.104 176.870 0.093 0.000 1.013 98 L CA 0.043 54.865 54.840 -0.030 0.000 0.824 98 L CB 1.822 43.809 42.059 -0.121 0.000 1.221 98 L HN 0.606 nan 8.230 nan 0.000 0.418 99 S N 1.367 117.129 115.700 0.103 0.000 2.509 99 S HA 0.591 5.061 4.470 -0.000 0.000 0.297 99 S C 0.898 175.556 174.600 0.097 0.000 1.118 99 S CA -0.114 58.143 58.200 0.095 0.000 1.074 99 S CB 1.857 65.089 63.200 0.053 0.000 1.038 99 S HN 0.689 nan 8.310 nan 0.000 0.498 100 A N 4.497 127.368 122.820 0.085 0.000 2.119 100 A HA 0.304 4.624 4.320 -0.000 0.000 0.217 100 A C 0.624 178.234 177.584 0.043 0.000 1.153 100 A CA 0.686 52.760 52.037 0.061 0.000 0.692 100 A CB -0.336 18.688 19.000 0.040 0.000 0.799 100 A HN 0.767 nan 8.150 nan 0.000 0.458 101 I N 0.022 120.609 120.570 0.028 0.000 2.378 101 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 101 I C 0.061 176.181 176.117 0.004 0.000 0.992 101 I CA -0.642 60.661 61.300 0.004 0.000 1.154 101 I CB 1.791 39.781 38.000 -0.017 0.000 1.315 101 I HN 0.053 nan 8.210 nan 0.000 0.448 102 K N 5.509 125.909 120.400 -0.001 0.000 2.416 102 K HA 0.161 4.481 4.320 -0.000 0.000 0.283 102 K C -0.760 175.828 176.600 -0.019 0.000 1.037 102 K CA 0.145 56.429 56.287 -0.005 0.000 0.995 102 K CB 0.476 32.973 32.500 -0.005 0.000 0.938 102 K HN 0.687 nan 8.250 nan 0.000 0.475 103 C N 6.070 125.355 119.300 -0.025 0.000 3.238 103 C HA 0.168 4.628 4.460 -0.000 0.000 0.308 103 C C 0.376 175.334 174.990 -0.053 0.000 0.971 103 C CA -0.819 58.177 59.018 -0.036 0.000 1.207 103 C CB -0.669 27.052 27.740 -0.032 0.000 1.696 103 C HN 0.972 nan 8.230 nan 0.000 0.609 104 D N 1.244 121.606 120.400 -0.062 0.000 2.221 104 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 104 D C 1.864 178.101 176.300 -0.106 0.000 0.982 104 D CA 1.205 55.147 54.000 -0.096 0.000 0.857 104 D CB 0.322 41.074 40.800 -0.081 0.000 0.934 104 D HN 0.596 nan 8.370 nan 0.000 0.475 105 K N -0.267 120.091 120.400 -0.071 0.000 2.365 105 K HA -0.016 4.304 4.320 -0.000 0.000 0.199 105 K C 1.462 178.026 176.600 -0.060 0.000 1.045 105 K CA 0.359 56.609 56.287 -0.061 0.000 0.962 105 K CB 0.325 32.800 32.500 -0.043 0.000 0.759 105 K HN 0.197 nan 8.250 nan 0.000 0.469 106 L N -1.173 120.013 121.223 -0.062 0.000 2.600 106 L HA 0.081 4.421 4.340 -0.000 0.000 0.213 106 L C 0.427 177.269 176.870 -0.046 0.000 1.045 106 L CA 0.283 55.096 54.840 -0.045 0.000 0.863 106 L CB 0.603 42.644 42.059 -0.031 0.000 1.189 106 L HN -0.123 nan 8.230 nan 0.000 0.484 107 V N -4.250 115.626 119.914 -0.063 0.000 3.159 107 V HA 0.549 4.669 4.120 -0.000 0.000 0.308 107 V C -0.844 175.197 176.094 -0.089 0.000 1.190 107 V CA -1.020 61.264 62.300 -0.027 0.000 1.037 107 V CB 1.649 33.480 31.823 0.013 0.000 1.060 107 V HN 0.129 nan 8.190 nan 0.000 0.437 108 H N 0.387 119.445 119.070 -0.020 0.000 2.547 108 H HA 0.581 5.137 4.556 0.000 0.000 0.362 108 H C -0.097 175.231 175.328 -0.001 0.000 1.181 108 H CA 0.171 56.211 56.048 -0.013 0.000 1.376 108 H CB 1.008 30.757 29.762 -0.022 0.000 1.488 108 H HN 0.902 nan 8.280 nan 0.000 0.583 109 E N 0.962 121.238 120.200 0.126 0.000 2.283 109 E HA 0.201 4.551 4.350 -0.000 0.000 0.278 109 E C -0.453 176.212 176.600 0.108 0.000 1.027 109 E CA -0.779 55.675 56.400 0.090 0.000 0.843 109 E CB 0.636 30.371 29.700 0.059 0.000 1.062 109 E HN 0.703 nan 8.360 nan 0.000 0.401 110 S N 2.843 118.616 115.700 0.120 0.000 2.564 110 S HA 0.438 4.908 4.470 -0.000 0.000 0.278 110 S C -0.324 174.340 174.600 0.106 0.000 1.333 110 S CA -0.315 57.978 58.200 0.155 0.000 1.048 110 S CB 0.962 64.305 63.200 0.239 0.000 0.900 110 S HN 0.521 nan 8.310 nan 0.000 0.505 111 S N 1.015 116.775 115.700 0.099 0.000 2.595 111 S HA 0.705 5.175 4.470 -0.000 0.000 0.270 111 S C 0.683 175.319 174.600 0.060 0.000 1.145 111 S CA -0.585 57.654 58.200 0.064 0.000 0.825 111 S CB 0.642 63.874 63.200 0.053 0.000 1.107 111 S HN 1.346 nan 8.310 nan 0.000 0.461 112 A N 1.635 124.478 122.820 0.039 0.000 1.892 112 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 112 A C 1.785 179.390 177.584 0.036 0.000 1.188 112 A CA 2.252 54.308 52.037 0.032 0.000 0.631 112 A CB -1.718 17.293 19.000 0.019 0.000 0.822 112 A HN 0.887 nan 8.150 nan 0.000 0.447 113 N N -0.318 118.401 118.700 0.033 0.000 2.058 113 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 113 N C 1.508 177.036 175.510 0.031 0.000 1.037 113 N CA 1.389 54.456 53.050 0.029 0.000 0.848 113 N CB -0.181 38.322 38.487 0.026 0.000 1.021 113 N HN 0.461 nan 8.380 nan 0.000 0.422 114 N N 0.814 119.538 118.700 0.040 0.000 2.244 114 N HA -0.034 4.706 4.740 -0.000 0.000 0.183 114 N C 1.668 177.197 175.510 0.032 0.000 1.016 114 N CA 0.639 53.707 53.050 0.031 0.000 0.866 114 N CB -0.131 38.383 38.487 0.044 0.000 0.980 114 N HN 0.307 nan 8.380 nan 0.000 0.430 115 I N 1.167 121.780 120.570 0.073 0.000 2.163 115 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 115 I C 2.440 178.594 176.117 0.061 0.000 1.081 115 I CA 1.028 62.390 61.300 0.104 0.000 1.353 115 I CB -0.186 37.913 38.000 0.165 0.000 1.054 115 I HN 0.091 nan 8.210 nan 0.000 0.407 116 K N 1.414 121.842 120.400 0.046 0.000 2.044 116 K HA -0.296 4.024 4.320 -0.000 0.000 0.210 116 K C 2.262 178.871 176.600 0.016 0.000 1.049 116 K CA 1.903 58.208 56.287 0.030 0.000 0.927 116 K CB -0.122 32.392 32.500 0.024 0.000 0.713 116 K HN 0.124 nan 8.250 nan 0.000 0.443 117 K N -0.161 120.244 120.400 0.009 0.000 2.057 117 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 117 K C 1.931 178.519 176.600 -0.019 0.000 1.049 117 K CA 1.313 57.597 56.287 -0.005 0.000 0.931 117 K CB -0.157 32.338 32.500 -0.009 0.000 0.714 117 K HN 0.252 nan 8.250 nan 0.000 0.440 118 A N 1.050 123.855 122.820 -0.025 0.000 1.968 118 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 118 A C 2.022 179.593 177.584 -0.022 0.000 1.169 118 A CA 1.047 53.057 52.037 -0.046 0.000 0.638 118 A CB -0.381 18.574 19.000 -0.075 0.000 0.812 118 A HN 0.317 nan 8.150 nan 0.000 0.446 119 I N -0.687 119.885 120.570 0.004 0.000 2.252 119 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 119 I C 2.475 178.595 176.117 0.006 0.000 1.102 119 I CA 1.471 62.780 61.300 0.015 0.000 1.385 119 I CB -0.363 37.657 38.000 0.033 0.000 1.064 119 I HN 0.384 nan 8.210 nan 0.000 0.414 120 E N 0.961 121.162 120.200 0.002 0.000 2.085 120 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 120 E C 1.944 178.540 176.600 -0.007 0.000 0.994 120 E CA 1.255 57.654 56.400 -0.002 0.000 0.801 120 E CB 0.037 29.736 29.700 -0.002 0.000 0.743 120 E HN 0.373 nan 8.360 nan 0.000 0.453 121 K N 0.404 120.795 120.400 -0.014 0.000 2.504 121 K HA -0.047 4.273 4.320 -0.000 0.000 0.195 121 K C -0.250 176.339 176.600 -0.018 0.000 1.036 121 K CA 0.361 56.636 56.287 -0.020 0.000 0.984 121 K CB 0.143 32.624 32.500 -0.032 0.000 0.788 121 K HN 0.110 nan 8.250 nan 0.000 0.488 122 E N 1.288 121.481 120.200 -0.013 0.000 2.297 122 E HA -0.244 4.106 4.350 -0.000 0.000 0.228 122 E C -0.843 175.748 176.600 -0.016 0.000 1.213 122 E CA 0.318 56.713 56.400 -0.008 0.000 0.712 122 E CB -1.315 28.382 29.700 -0.004 0.000 1.202 122 E HN 0.437 nan 8.360 nan 0.000 0.376 123 Q N -0.076 119.705 119.800 -0.031 0.000 2.340 123 Q HA 0.328 4.668 4.340 -0.000 0.000 0.249 123 Q C 0.146 176.117 176.000 -0.048 0.000 0.957 123 Q CA -0.412 55.362 55.803 -0.049 0.000 0.882 123 Q CB 1.435 30.125 28.738 -0.082 0.000 1.235 123 Q HN 0.037 nan 8.270 nan 0.000 0.439 124 V N 3.561 123.445 119.914 -0.050 0.000 2.479 124 V HA 0.018 4.138 4.120 -0.000 0.000 0.281 124 V C 0.123 176.145 176.094 -0.119 0.000 1.031 124 V CA 0.504 62.772 62.300 -0.054 0.000 1.038 124 V CB 0.211 32.013 31.823 -0.036 0.000 0.981 124 V HN 0.714 nan 8.190 nan 0.000 0.478 125 M N 6.734 126.237 119.600 -0.161 0.000 2.080 125 M HA 0.468 4.948 4.480 -0.000 0.000 0.350 125 M C -0.543 175.506 176.300 -0.418 0.000 1.173 125 M CA 0.056 55.125 55.300 -0.384 0.000 1.052 125 M CB 0.864 33.154 32.600 -0.517 0.000 1.577 125 M HN 0.442 nan 8.290 nan 0.000 0.455 126 I N 4.199 124.540 120.570 -0.381 0.000 2.306 126 I HA 0.279 4.449 4.170 -0.000 0.000 0.288 126 I C -0.825 175.128 176.117 -0.273 0.000 1.036 126 I CA -0.295 60.869 61.300 -0.226 0.000 1.221 126 I CB 0.216 38.152 38.000 -0.105 0.000 1.385 126 I HN 0.515 nan 8.210 nan 0.000 0.472 127 F N 6.584 126.540 119.950 0.011 0.000 2.420 127 F HA 0.457 4.984 4.527 -0.000 0.000 0.352 127 F C 0.491 176.298 175.800 0.011 0.000 1.108 127 F CA -0.526 57.480 58.000 0.009 0.000 1.162 127 F CB 1.246 40.249 39.000 0.005 0.000 1.118 127 F HN 0.204 nan 8.300 nan 0.000 0.510 128 V N 0.452 120.482 119.914 0.192 0.000 3.102 128 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 128 V C 0.196 176.344 176.094 0.090 0.000 1.135 128 V CA -1.019 61.346 62.300 0.109 0.000 1.022 128 V CB 1.179 33.038 31.823 0.060 0.000 1.056 128 V HN 1.252 nan 8.190 nan 0.000 0.436 129 A N 0.621 123.475 122.820 0.058 0.000 2.847 129 A HA 0.135 4.455 4.320 -0.000 0.000 0.263 129 A C 2.293 179.896 177.584 0.033 0.000 1.391 129 A CA 1.792 53.850 52.037 0.035 0.000 0.866 129 A CB -1.967 17.046 19.000 0.022 0.000 1.057 129 A HN 3.357 nan 8.150 nan 0.000 0.673 130 G N -1.501 107.322 108.800 0.038 0.000 2.629 130 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.313 130 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.313 130 G C 1.404 176.263 174.900 -0.068 0.000 1.217 130 G CA 2.255 47.354 45.100 -0.001 0.000 0.994 130 G HN 2.281 nan 8.290 nan 0.000 0.549 131 T N -1.761 112.712 114.554 -0.136 0.000 3.054 131 T HA 0.490 4.840 4.350 -0.000 0.000 0.255 131 T C 2.305 177.041 174.700 0.060 0.000 1.035 131 T CA 1.431 63.420 62.100 -0.184 0.000 0.941 131 T CB 0.575 69.072 68.868 -0.618 0.000 1.026 131 T HN 2.724 nan 8.240 nan 0.000 0.533 132 G N 0.909 109.749 108.800 0.067 0.000 2.162 132 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 132 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 132 G C -0.193 174.711 174.900 0.007 0.000 0.976 132 G CA -0.036 45.096 45.100 0.053 0.000 0.655 132 G HN 0.543 nan 8.290 nan 0.000 0.533 133 F N 1.490 121.452 119.950 0.019 0.000 2.546 133 F HA 0.623 5.150 4.527 0.000 0.000 0.320 133 F C -1.685 174.260 175.800 0.242 0.000 1.076 133 F CA -2.237 55.848 58.000 0.142 0.000 0.928 133 F CB 2.295 41.422 39.000 0.212 0.000 1.189 133 F HN -0.138 nan 8.300 nan 0.000 0.465 134 P HA 0.127 nan 4.420 nan 0.000 0.274 134 P C -1.010 176.562 177.300 0.454 0.000 1.256 134 P CA 0.035 63.293 63.100 0.263 0.000 0.795 134 P CB 0.526 32.304 31.700 0.130 0.000 1.038 135 Y N -4.267 116.129 120.300 0.161 0.000 4.366 135 Y HA -0.199 4.351 4.550 -0.000 0.000 0.236 135 Y C -0.115 175.707 175.900 -0.131 0.000 1.142 135 Y CA 0.409 58.519 58.100 0.017 0.000 2.024 135 Y CB -2.847 35.588 38.460 -0.041 0.000 1.621 135 Y HN 0.151 nan 8.280 nan 0.000 0.694 136 F N -0.083 119.953 119.950 0.143 0.000 2.532 136 F HA 0.604 5.131 4.527 -0.000 0.000 0.321 136 F C 0.711 176.552 175.800 0.069 0.000 1.089 136 F CA -0.491 57.570 58.000 0.102 0.000 0.926 136 F CB 1.671 40.731 39.000 0.100 0.000 1.168 136 F HN -0.056 nan 8.300 nan 0.000 0.459 137 T N -2.181 112.522 114.554 0.248 0.000 2.927 137 T HA 0.235 4.585 4.350 -0.000 0.000 0.281 137 T C 0.991 175.790 174.700 0.165 0.000 0.998 137 T CA -0.534 61.662 62.100 0.160 0.000 1.019 137 T CB 1.378 70.308 68.868 0.103 0.000 1.061 137 T HN 0.588 nan 8.240 nan 0.000 0.518 138 T N 1.097 115.721 114.554 0.116 0.000 2.737 138 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 138 T C 1.344 176.096 174.700 0.087 0.000 1.040 138 T CA 1.781 63.937 62.100 0.094 0.000 1.142 138 T CB -0.533 68.380 68.868 0.075 0.000 0.861 138 T HN 0.669 nan 8.240 nan 0.000 0.456 139 D N 0.909 121.361 120.400 0.087 0.000 2.117 139 D HA -0.016 4.624 4.640 -0.000 0.000 0.198 139 D C 2.478 178.834 176.300 0.094 0.000 0.982 139 D CA 0.885 54.933 54.000 0.080 0.000 0.828 139 D CB -0.482 40.360 40.800 0.071 0.000 0.967 139 D HN 0.267 nan 8.370 nan 0.000 0.464 140 S N 0.002 115.785 115.700 0.138 0.000 2.368 140 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 140 S C 2.291 176.982 174.600 0.150 0.000 1.030 140 S CA 0.819 59.138 58.200 0.198 0.000 0.999 140 S CB -0.310 63.112 63.200 0.370 0.000 0.844 140 S HN 0.380 nan 8.310 nan 0.000 0.459 141 C N 1.736 121.098 119.300 0.104 0.000 2.429 141 C HA 0.036 4.496 4.460 -0.000 0.000 0.277 141 C C 3.033 177.998 174.990 -0.042 0.000 1.262 141 C CA 0.287 59.292 59.018 -0.023 0.000 1.733 141 C CB -1.620 26.109 27.740 -0.018 0.000 2.010 141 C HN 0.667 nan 8.230 nan 0.000 0.483 142 A N 0.857 123.682 122.820 0.009 0.000 1.908 142 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 142 A C 2.375 179.954 177.584 -0.008 0.000 1.181 142 A CA 2.217 54.258 52.037 0.006 0.000 0.627 142 A CB -0.885 18.141 19.000 0.043 0.000 0.818 142 A HN 0.588 nan 8.150 nan 0.000 0.445 143 A N -0.036 122.791 122.820 0.012 0.000 1.877 143 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 143 A C 2.036 179.601 177.584 -0.032 0.000 1.186 143 A CA 1.589 53.630 52.037 0.007 0.000 0.620 143 A CB -0.483 18.535 19.000 0.030 0.000 0.822 143 A HN 0.402 nan 8.150 nan 0.000 0.443 144 I N -0.353 120.186 120.570 -0.052 0.000 2.226 144 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 144 I C 2.512 178.529 176.117 -0.166 0.000 1.100 144 I CA 1.289 62.528 61.300 -0.101 0.000 1.374 144 I CB -1.147 36.770 38.000 -0.139 0.000 1.057 144 I HN 0.280 nan 8.210 nan 0.000 0.413 145 R N 0.894 121.256 120.500 -0.230 0.000 2.092 145 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 145 R C 2.264 178.438 176.300 -0.211 0.000 1.119 145 R CA 1.354 57.226 56.100 -0.380 0.000 0.970 145 R CB -0.938 29.038 30.300 -0.540 0.000 0.864 145 R HN 0.375 nan 8.270 nan 0.000 0.440 146 A N 1.245 124.003 122.820 -0.104 0.000 1.877 146 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 146 A C 2.406 179.969 177.584 -0.035 0.000 1.186 146 A CA 1.891 53.905 52.037 -0.038 0.000 0.620 146 A CB -0.640 18.357 19.000 -0.004 0.000 0.822 146 A HN 0.328 nan 8.150 nan 0.000 0.443 147 A N -0.617 122.175 122.820 -0.047 0.000 1.877 147 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 147 A C 2.024 179.581 177.584 -0.045 0.000 1.186 147 A CA 1.791 53.805 52.037 -0.039 0.000 0.620 147 A CB -0.585 18.390 19.000 -0.043 0.000 0.822 147 A HN 0.639 nan 8.150 nan 0.000 0.443 148 E N -0.658 119.495 120.200 -0.079 0.000 2.085 148 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 148 E C 1.880 178.457 176.600 -0.038 0.000 0.994 148 E CA 1.741 58.094 56.400 -0.078 0.000 0.801 148 E CB -0.084 29.526 29.700 -0.150 0.000 0.743 148 E HN 0.763 nan 8.360 nan 0.000 0.453 149 T N -2.519 112.015 114.554 -0.032 0.000 3.107 149 T HA 0.102 4.452 4.350 -0.000 0.000 0.249 149 T C 0.167 174.886 174.700 0.030 0.000 1.096 149 T CA 0.377 62.495 62.100 0.030 0.000 1.012 149 T CB -0.035 68.883 68.868 0.083 0.000 0.977 149 T HN 0.215 nan 8.240 nan 0.000 0.527 150 E N 0.639 120.846 120.200 0.012 0.000 2.389 150 E HA -0.136 4.214 4.350 -0.000 0.000 0.243 150 E C -0.836 175.781 176.600 0.030 0.000 1.154 150 E CA 0.189 56.599 56.400 0.017 0.000 0.723 150 E CB -1.827 27.884 29.700 0.019 0.000 1.261 150 E HN 0.541 nan 8.360 nan 0.000 0.390 151 S N 0.085 115.803 115.700 0.030 0.000 2.513 151 S HA 0.222 4.692 4.470 -0.000 0.000 0.276 151 S C 1.178 175.800 174.600 0.037 0.000 1.254 151 S CA -0.021 58.203 58.200 0.041 0.000 1.053 151 S CB 1.499 64.725 63.200 0.044 0.000 0.958 151 S HN 0.396 nan 8.310 nan 0.000 0.491 152 S N 2.330 118.056 115.700 0.045 0.000 2.558 152 S HA 0.276 4.746 4.470 -0.000 0.000 0.217 152 S C 0.283 174.916 174.600 0.055 0.000 0.975 152 S CA -0.142 58.087 58.200 0.048 0.000 0.912 152 S CB -0.254 62.975 63.200 0.049 0.000 0.776 152 S HN 0.684 nan 8.310 nan 0.000 0.526 153 I N 0.466 121.063 120.570 0.045 0.000 2.656 153 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 153 I C -1.889 174.249 176.117 0.035 0.000 1.144 153 I CA -1.328 59.997 61.300 0.041 0.000 1.038 153 I CB 2.122 40.130 38.000 0.013 0.000 1.244 153 I HN 0.073 nan 8.210 nan 0.000 0.420 154 I N 7.619 128.222 120.570 0.054 0.000 2.362 154 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 154 I C -0.949 175.214 176.117 0.077 0.000 0.994 154 I CA -0.765 60.571 61.300 0.061 0.000 1.158 154 I CB 1.535 39.580 38.000 0.075 0.000 1.315 154 I HN 0.334 nan 8.210 nan 0.000 0.451 155 L N 7.229 128.503 121.223 0.085 0.000 2.325 155 L HA 0.271 4.611 4.340 -0.000 0.000 0.284 155 L C 0.198 177.222 176.870 0.257 0.000 1.089 155 L CA 0.640 55.594 54.840 0.192 0.000 0.836 155 L CB 0.278 42.427 42.059 0.150 0.000 1.184 155 L HN 0.568 nan 8.230 nan 0.000 0.444 156 M N 3.430 123.179 119.600 0.248 0.000 2.495 156 M HA 0.298 4.778 4.480 -0.000 0.000 0.346 156 M C 0.450 176.677 176.300 -0.122 0.000 1.251 156 M CA -0.357 54.993 55.300 0.084 0.000 1.249 156 M CB 0.535 33.176 32.600 0.069 0.000 1.229 156 M HN 0.706 nan 8.290 nan 0.000 0.450 157 G N 4.354 112.971 108.800 -0.304 0.000 2.354 157 G HA2 0.191 4.151 3.960 -0.000 0.000 0.266 157 G HA3 0.191 4.151 3.960 -0.000 0.000 0.266 157 G C -0.269 174.408 174.900 -0.372 0.000 1.242 157 G CA -0.337 44.325 45.100 -0.731 0.000 0.923 157 G HN 0.572 nan 8.290 nan 0.000 0.476 158 K N 2.455 122.637 120.400 -0.364 0.000 2.156 158 K HA 0.229 4.549 4.320 -0.000 0.000 0.254 158 K C -0.491 176.031 176.600 -0.131 0.000 0.950 158 K CA -0.898 55.293 56.287 -0.160 0.000 0.849 158 K CB 1.787 34.244 32.500 -0.072 0.000 1.100 158 K HN 0.412 nan 8.250 nan 0.000 0.434 159 N N 1.579 120.237 118.700 -0.070 0.000 2.719 159 N HA 0.121 4.861 4.740 -0.000 0.000 0.243 159 N C 0.673 176.172 175.510 -0.019 0.000 1.104 159 N CA 0.219 53.242 53.050 -0.045 0.000 0.981 159 N CB 1.057 39.524 38.487 -0.033 0.000 1.290 159 N HN 1.015 nan 8.380 nan 0.000 0.513 160 G N 0.232 109.026 108.800 -0.009 0.000 2.307 160 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.210 160 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.210 160 G C -0.091 174.833 174.900 0.040 0.000 1.005 160 G CA -0.358 44.748 45.100 0.010 0.000 0.634 160 G HN 0.376 nan 8.290 nan 0.000 0.496 161 V N 1.607 121.556 119.914 0.058 0.000 2.481 161 V HA 0.521 4.641 4.120 -0.000 0.000 0.286 161 V C 0.795 177.008 176.094 0.197 0.000 1.042 161 V CA -0.002 62.383 62.300 0.142 0.000 0.928 161 V CB 1.731 33.641 31.823 0.146 0.000 0.986 161 V HN 0.142 nan 8.190 nan 0.000 0.462 162 D N 2.240 122.853 120.400 0.354 0.000 2.355 162 D HA 0.355 4.995 4.640 -0.000 0.000 0.218 162 D C 0.869 177.393 176.300 0.373 0.000 1.004 162 D CA 1.527 55.739 54.000 0.354 0.000 0.880 162 D CB 0.697 41.715 40.800 0.363 0.000 0.911 162 D HN 0.877 nan 8.370 nan 0.000 0.528 163 G N -1.389 107.588 108.800 0.294 0.000 2.398 163 G HA2 0.060 4.020 3.960 -0.000 0.000 0.251 163 G HA3 0.060 4.020 3.960 -0.000 0.000 0.251 163 G C -1.451 173.438 174.900 -0.019 0.000 1.277 163 G CA -0.586 44.587 45.100 0.122 0.000 0.927 163 G HN -0.086 nan 8.290 nan 0.000 0.477 164 V N 1.618 121.411 119.914 -0.201 0.000 2.455 164 V HA 0.551 4.671 4.120 -0.000 0.000 0.273 164 V C 0.057 176.034 176.094 -0.194 0.000 1.045 164 V CA 0.373 62.578 62.300 -0.158 0.000 0.976 164 V CB 0.111 31.799 31.823 -0.225 0.000 0.993 164 V HN 0.625 nan 8.190 nan 0.000 0.475 165 Y N 1.658 122.020 120.300 0.104 0.000 3.214 165 Y HA 0.484 5.034 4.550 -0.000 0.000 0.291 165 Y C 0.700 176.690 175.900 0.149 0.000 1.653 165 Y CA -0.604 57.589 58.100 0.156 0.000 0.828 165 Y CB 0.880 39.422 38.460 0.136 0.000 1.209 165 Y HN 0.433 nan 8.280 nan 0.000 0.715 166 D N 0.315 120.915 120.400 0.333 0.000 3.671 166 D HA 0.203 4.843 4.640 -0.000 0.000 0.291 166 D C -0.872 175.496 176.300 0.114 0.000 1.373 166 D CA 0.630 54.738 54.000 0.181 0.000 0.753 166 D CB -0.100 40.798 40.800 0.163 0.000 1.338 166 D HN 0.630 nan 8.370 nan 0.000 0.690 177 F N 2.670 122.590 119.950 -0.050 0.000 2.406 177 F HA 0.596 5.123 4.527 -0.000 0.000 0.327 177 F C -1.146 174.400 175.800 -0.424 0.000 1.153 177 F CA -0.118 57.699 58.000 -0.304 0.000 1.218 177 F CB 0.716 39.593 39.000 -0.206 0.000 1.215 177 F HN 0.525 nan 8.300 nan 0.000 0.570 178 Y N 3.587 123.153 120.300 -1.223 0.000 2.326 178 Y HA 0.223 4.773 4.550 0.000 0.000 0.331 178 Y C 0.835 176.097 175.900 -1.062 0.000 0.962 178 Y CA -0.515 57.081 58.100 -0.839 0.000 1.167 178 Y CB 1.671 39.791 38.460 -0.567 0.000 1.148 178 Y HN 0.681 nan 8.280 nan 0.000 0.463 179 E N 1.568 121.561 120.200 -0.344 0.000 2.106 179 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 179 E C -0.315 176.243 176.600 -0.069 0.000 0.984 179 E CA 1.251 57.574 56.400 -0.128 0.000 0.806 179 E CB 0.215 29.927 29.700 0.021 0.000 0.750 179 E HN 0.661 nan 8.360 nan 0.000 0.458 180 H N -1.606 117.395 119.070 -0.114 0.000 3.038 180 H HA 0.516 5.072 4.556 -0.000 0.000 0.362 180 H C -1.785 173.496 175.328 -0.078 0.000 1.167 180 H CA -0.897 55.097 56.048 -0.089 0.000 1.197 180 H CB 0.808 30.539 29.762 -0.051 0.000 1.840 180 H HN 0.037 nan 8.280 nan 0.000 0.540 181 I N 3.724 123.852 120.570 -0.737 0.000 2.752 181 I HA 0.385 4.555 4.170 -0.000 0.000 0.295 181 I C -0.803 174.919 176.117 -0.657 0.000 1.219 181 I CA -0.390 60.474 61.300 -0.727 0.000 1.030 181 I CB 2.226 39.832 38.000 -0.656 0.000 1.259 181 I HN 0.815 nan 8.210 nan 0.000 0.423 182 T N 5.565 119.826 114.554 -0.488 0.000 2.868 182 T HA 0.224 4.574 4.350 -0.000 0.000 0.292 182 T C 0.945 175.489 174.700 -0.261 0.000 1.028 182 T CA -0.082 61.859 62.100 -0.265 0.000 1.059 182 T CB 0.619 69.426 68.868 -0.102 0.000 0.991 182 T HN 0.413 nan 8.240 nan 0.000 0.531 183 F N 0.859 120.760 119.950 -0.082 0.000 2.134 183 F HA -0.129 4.398 4.527 0.000 0.000 0.299 183 F C 2.567 178.321 175.800 -0.076 0.000 1.097 183 F CA 1.018 58.975 58.000 -0.072 0.000 1.264 183 F CB -0.385 38.591 39.000 -0.040 0.000 1.001 183 F HN 0.509 nan 8.300 nan 0.000 0.479 184 N N 0.127 118.901 118.700 0.123 0.000 2.043 184 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 184 N C 1.845 177.346 175.510 -0.015 0.000 1.037 184 N CA 1.575 54.652 53.050 0.045 0.000 0.851 184 N CB -0.592 37.916 38.487 0.036 0.000 1.027 184 N HN 0.219 nan 8.380 nan 0.000 0.422 185 M N 1.174 120.736 119.600 -0.063 0.000 2.358 185 M HA 0.011 4.491 4.480 -0.000 0.000 0.264 185 M C 1.767 177.973 176.300 -0.156 0.000 1.064 185 M CA 0.716 55.950 55.300 -0.109 0.000 1.093 185 M CB -0.291 32.219 32.600 -0.151 0.000 1.401 185 M HN 0.180 nan 8.290 nan 0.000 0.440 186 A N -0.043 122.678 122.820 -0.165 0.000 1.872 186 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 186 A C 1.958 179.491 177.584 -0.084 0.000 1.187 186 A CA 1.718 53.653 52.037 -0.171 0.000 0.614 186 A CB -1.081 17.821 19.000 -0.163 0.000 0.826 186 A HN 0.672 nan 8.150 nan 0.000 0.442 187 L N -2.363 118.841 121.223 -0.032 0.000 2.240 187 L HA 0.072 4.412 4.340 -0.000 0.000 0.211 187 L C 1.931 178.790 176.870 -0.017 0.000 1.106 187 L CA 2.438 57.271 54.840 -0.011 0.000 0.793 187 L CB -1.302 40.764 42.059 0.012 0.000 0.927 187 L HN 0.112 nan 8.230 nan 0.000 0.446 188 T N -0.848 113.692 114.554 -0.023 0.000 2.904 188 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 188 T C 1.804 176.492 174.700 -0.020 0.000 1.059 188 T CA 1.653 63.742 62.100 -0.018 0.000 1.137 188 T CB -0.154 68.704 68.868 -0.017 0.000 0.879 188 T HN 0.345 nan 8.240 nan 0.000 0.467 189 Q N 0.909 120.686 119.800 -0.038 0.000 2.403 189 Q HA 0.159 4.499 4.340 -0.000 0.000 0.203 189 Q C 0.455 176.442 176.000 -0.021 0.000 0.932 189 Q CA 0.033 55.818 55.803 -0.030 0.000 0.945 189 Q CB -0.118 28.582 28.738 -0.062 0.000 1.045 189 Q HN 0.322 nan 8.270 nan 0.000 0.511 190 N N -0.455 118.231 118.700 -0.023 0.000 2.758 190 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 190 N C -1.649 173.852 175.510 -0.014 0.000 1.076 190 N CA 0.450 53.493 53.050 -0.013 0.000 0.696 190 N CB -1.322 37.164 38.487 -0.003 0.000 0.979 190 N HN 0.268 nan 8.380 nan 0.000 0.550 191 L N 0.697 121.900 121.223 -0.033 0.000 2.292 191 L HA 0.284 4.624 4.340 -0.000 0.000 0.284 191 L C 1.015 177.872 176.870 -0.022 0.000 1.065 191 L CA -0.618 54.201 54.840 -0.035 0.000 0.806 191 L CB 1.048 43.055 42.059 -0.086 0.000 1.175 191 L HN 0.144 nan 8.230 nan 0.000 0.431 192 K N 2.703 123.100 120.400 -0.006 0.000 2.265 192 K HA 0.251 4.571 4.320 -0.000 0.000 0.242 192 K C 0.346 176.949 176.600 0.005 0.000 1.137 192 K CA -0.461 55.828 56.287 0.004 0.000 1.082 192 K CB 0.667 33.173 32.500 0.009 0.000 1.731 192 K HN 0.351 nan 8.250 nan 0.000 0.392 193 V N 1.483 121.396 119.914 -0.001 0.000 2.323 193 V HA -0.069 4.051 4.120 -0.000 0.000 0.244 193 V C 1.063 177.171 176.094 0.023 0.000 1.041 193 V CA 1.251 63.551 62.300 -0.000 0.000 1.025 193 V CB -0.507 31.300 31.823 -0.026 0.000 0.656 193 V HN 0.689 nan 8.190 nan 0.000 0.451 194 M N -0.402 119.221 119.600 0.038 0.000 2.704 194 M HA 0.377 4.857 4.480 -0.000 0.000 0.284 194 M C -1.131 175.192 176.300 0.038 0.000 1.275 194 M CA -0.841 54.486 55.300 0.045 0.000 0.811 194 M CB 1.908 34.547 32.600 0.066 0.000 1.741 194 M HN 0.244 nan 8.290 nan 0.000 0.458 195 D N 0.939 121.360 120.400 0.035 0.000 2.378 195 D HA 0.121 4.761 4.640 -0.000 0.000 0.238 195 D C 0.731 177.043 176.300 0.020 0.000 1.180 195 D CA -0.016 53.998 54.000 0.024 0.000 0.895 195 D CB 1.033 41.846 40.800 0.022 0.000 1.192 195 D HN 0.704 nan 8.370 nan 0.000 0.438 196 A N 2.046 124.870 122.820 0.007 0.000 1.940 196 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 196 A C 2.224 179.801 177.584 -0.013 0.000 1.176 196 A CA 2.168 54.204 52.037 -0.002 0.000 0.631 196 A CB -0.984 18.010 19.000 -0.010 0.000 0.814 196 A HN 0.742 nan 8.150 nan 0.000 0.446 197 T N 0.317 114.858 114.554 -0.021 0.000 2.708 197 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 197 T C 2.251 176.949 174.700 -0.004 0.000 1.037 197 T CA 1.660 63.740 62.100 -0.034 0.000 1.146 197 T CB -0.518 68.304 68.868 -0.077 0.000 0.865 197 T HN 0.616 nan 8.240 nan 0.000 0.435 198 A N 1.338 124.172 122.820 0.024 0.000 1.902 198 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 198 A C 2.209 179.809 177.584 0.025 0.000 1.181 198 A CA 1.124 53.188 52.037 0.045 0.000 0.623 198 A CB -0.810 18.229 19.000 0.066 0.000 0.818 198 A HN 0.309 nan 8.150 nan 0.000 0.443 199 L N -0.294 120.945 121.223 0.027 0.000 1.989 199 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 199 L C 3.019 179.819 176.870 -0.116 0.000 1.071 199 L CA 2.055 56.904 54.840 0.013 0.000 0.749 199 L CB -1.370 40.721 42.059 0.054 0.000 0.890 199 L HN 0.420 nan 8.230 nan 0.000 0.431 200 A N -1.182 121.587 122.820 -0.085 0.000 1.883 200 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 200 A C 2.214 179.725 177.584 -0.122 0.000 1.186 200 A CA 1.533 53.504 52.037 -0.111 0.000 0.624 200 A CB -0.783 18.175 19.000 -0.070 0.000 0.822 200 A HN 0.314 nan 8.150 nan 0.000 0.444 201 L N -0.221 120.957 121.223 -0.075 0.000 2.012 201 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 201 L C 2.740 179.554 176.870 -0.094 0.000 1.073 201 L CA 1.675 56.481 54.840 -0.056 0.000 0.748 201 L CB -1.335 40.723 42.059 -0.003 0.000 0.891 201 L HN 0.547 nan 8.230 nan 0.000 0.431 202 C N -1.365 117.862 119.300 -0.122 0.000 2.446 202 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 202 C C 2.750 177.538 174.990 -0.337 0.000 1.275 202 C CA 0.383 59.308 59.018 -0.155 0.000 1.727 202 C CB -0.731 26.974 27.740 -0.058 0.000 2.010 202 C HN 0.565 nan 8.230 nan 0.000 0.486 203 Q N 0.527 119.997 119.800 -0.549 0.000 2.050 203 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 203 Q C 2.107 177.952 176.000 -0.258 0.000 0.980 203 Q CA 1.489 56.955 55.803 -0.561 0.000 0.840 203 Q CB -0.261 28.154 28.738 -0.540 0.000 0.898 203 Q HN 0.698 nan 8.270 nan 0.000 0.424 204 E N 0.396 120.486 120.200 -0.182 0.000 2.118 204 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 204 E C 0.942 177.493 176.600 -0.082 0.000 0.992 204 E CA 0.824 57.159 56.400 -0.108 0.000 0.804 204 E CB 0.097 29.747 29.700 -0.083 0.000 0.741 204 E HN 0.307 nan 8.360 nan 0.000 0.458 205 N N 0.372 119.022 118.700 -0.083 0.000 2.234 205 N HA 0.064 4.804 4.740 -0.000 0.000 0.227 205 N C -0.775 174.714 175.510 -0.034 0.000 1.151 205 N CA 0.014 53.035 53.050 -0.050 0.000 0.865 205 N CB 0.675 39.138 38.487 -0.040 0.000 1.066 205 N HN 0.069 nan 8.380 nan 0.000 0.515 206 N N 0.711 119.382 118.700 -0.048 0.000 2.725 206 N HA -0.170 4.570 4.740 -0.000 0.000 0.251 206 N C -1.194 174.341 175.510 0.041 0.000 1.031 206 N CA 0.434 53.484 53.050 -0.000 0.000 0.720 206 N CB -1.026 37.470 38.487 0.016 0.000 0.930 206 N HN 0.374 nan 8.380 nan 0.000 0.543 207 I N 0.542 121.137 120.570 0.041 0.000 2.336 207 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 207 I C 0.447 176.694 176.117 0.217 0.000 0.991 207 I CA -0.558 60.797 61.300 0.092 0.000 1.227 207 I CB 1.237 39.272 38.000 0.058 0.000 1.366 207 I HN 0.190 nan 8.210 nan 0.000 0.466 208 N N 6.116 124.929 118.700 0.188 0.000 2.495 208 N HA 0.622 5.362 4.740 -0.000 0.000 0.280 208 N C -1.152 174.444 175.510 0.145 0.000 1.168 208 N CA -0.736 52.433 53.050 0.199 0.000 0.978 208 N CB 1.298 39.858 38.487 0.121 0.000 1.191 208 N HN 0.350 nan 8.380 nan 0.000 0.497 209 L N 1.292 122.571 121.223 0.093 0.000 2.334 209 L HA 0.507 4.847 4.340 -0.000 0.000 0.276 209 L C -0.763 176.144 176.870 0.062 0.000 1.014 209 L CA -0.746 54.138 54.840 0.072 0.000 0.815 209 L CB 1.540 43.629 42.059 0.051 0.000 1.268 209 L HN 0.358 nan 8.230 nan 0.000 0.428 210 L N 3.628 124.906 121.223 0.092 0.000 2.384 210 L HA 0.454 4.794 4.340 -0.000 0.000 0.261 210 L C -0.900 176.129 176.870 0.265 0.000 1.024 210 L CA -0.491 54.422 54.840 0.121 0.000 0.899 210 L CB 1.321 43.370 42.059 -0.016 0.000 1.243 210 L HN 0.313 nan 8.230 nan 0.000 0.449 211 V N 5.377 125.440 119.914 0.249 0.000 2.461 211 V HA 0.479 4.599 4.120 -0.000 0.000 0.275 211 V C -0.072 176.262 176.094 0.400 0.000 1.047 211 V CA -0.179 62.268 62.300 0.245 0.000 0.955 211 V CB 0.724 32.605 31.823 0.096 0.000 0.988 211 V HN 0.635 nan 8.190 nan 0.000 0.471 212 F N 2.013 122.026 119.950 0.106 0.000 2.779 212 F HA 0.609 5.136 4.527 -0.000 0.000 0.316 212 F C -0.797 175.068 175.800 0.109 0.000 1.164 212 F CA -1.401 56.681 58.000 0.137 0.000 0.924 212 F CB 1.781 40.850 39.000 0.115 0.000 1.348 212 F HN 0.273 nan 8.300 nan 0.000 0.467 213 N N 1.826 120.600 118.700 0.123 0.000 2.406 213 N HA 0.241 4.981 4.740 -0.000 0.000 0.251 213 N C 0.167 175.642 175.510 -0.057 0.000 1.069 213 N CA -0.179 52.866 53.050 -0.009 0.000 0.947 213 N CB 0.996 39.545 38.487 0.104 0.000 1.111 213 N HN 0.863 nan 8.380 nan 0.000 0.497 214 I N 2.363 122.768 120.570 -0.275 0.000 3.059 214 I HA -0.032 4.138 4.170 -0.000 0.000 0.270 214 I C 0.496 176.607 176.117 -0.011 0.000 1.238 214 I CA 0.608 61.806 61.300 -0.171 0.000 1.478 214 I CB 0.264 38.084 38.000 -0.300 0.000 1.097 214 I HN 0.471 nan 8.210 nan 0.000 0.455 215 D N 1.167 121.556 120.400 -0.017 0.000 2.219 215 D HA -0.155 4.485 4.640 -0.000 0.000 0.205 215 D C 1.052 177.369 176.300 0.027 0.000 0.970 215 D CA 0.708 54.710 54.000 0.004 0.000 0.851 215 D CB -0.106 40.692 40.800 -0.003 0.000 0.943 215 D HN 0.268 nan 8.370 nan 0.000 0.488 216 K N 1.355 121.786 120.400 0.053 0.000 2.382 216 K HA 0.103 4.423 4.320 -0.000 0.000 0.275 216 K C -2.505 174.132 176.600 0.061 0.000 1.009 216 K CA -1.372 54.952 56.287 0.061 0.000 0.970 216 K CB 0.635 33.187 32.500 0.086 0.000 0.934 216 K HN -0.210 nan 8.250 nan 0.000 0.479 217 P HA 0.008 nan 4.420 nan 0.000 0.264 217 P C -0.870 176.456 177.300 0.043 0.000 1.193 217 P CA 0.343 63.463 63.100 0.033 0.000 0.763 217 P CB 0.312 32.024 31.700 0.020 0.000 0.810 218 N N 1.168 119.892 118.700 0.041 0.000 2.708 218 N HA -0.246 4.494 4.740 -0.000 0.000 0.251 218 N C 1.052 176.590 175.510 0.047 0.000 1.123 218 N CA 1.013 54.084 53.050 0.036 0.000 0.739 218 N CB -1.342 37.158 38.487 0.022 0.000 1.113 218 N HN 0.476 nan 8.380 nan 0.000 0.561 219 A N -0.018 122.862 122.820 0.100 0.000 1.883 219 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 219 A C 2.161 179.779 177.584 0.056 0.000 1.186 219 A CA 1.734 53.875 52.037 0.172 0.000 0.624 219 A CB -0.432 18.775 19.000 0.345 0.000 0.822 219 A HN 0.462 nan 8.150 nan 0.000 0.444 220 I N -0.476 120.142 120.570 0.079 0.000 2.252 220 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 220 I C 2.272 178.273 176.117 -0.193 0.000 1.102 220 I CA 0.969 62.206 61.300 -0.106 0.000 1.385 220 I CB -0.515 37.516 38.000 0.051 0.000 1.064 220 I HN 0.135 nan 8.210 nan 0.000 0.414 221 V N 0.993 120.854 119.914 -0.087 0.000 2.295 221 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 221 V C 2.114 178.148 176.094 -0.100 0.000 1.049 221 V CA 2.015 64.272 62.300 -0.072 0.000 1.024 221 V CB -0.701 31.110 31.823 -0.019 0.000 0.648 221 V HN 0.390 nan 8.190 nan 0.000 0.447 222 D N 0.508 120.852 120.400 -0.092 0.000 2.144 222 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 222 D C 2.179 178.387 176.300 -0.153 0.000 0.984 222 D CA 1.808 55.761 54.000 -0.079 0.000 0.834 222 D CB -0.330 40.455 40.800 -0.024 0.000 0.955 222 D HN 0.527 nan 8.370 nan 0.000 0.465 223 V N -0.978 118.749 119.914 -0.311 0.000 2.667 223 V HA -0.068 4.052 4.120 -0.000 0.000 0.252 223 V C 2.301 178.086 176.094 -0.515 0.000 1.065 223 V CA 0.900 62.894 62.300 -0.510 0.000 1.083 223 V CB -0.836 30.465 31.823 -0.871 0.000 0.692 223 V HN 0.090 nan 8.190 nan 0.000 0.468 224 L N -0.016 120.981 121.223 -0.378 0.000 2.313 224 L HA 0.068 4.408 4.340 -0.000 0.000 0.214 224 L C 2.396 179.194 176.870 -0.120 0.000 1.119 224 L CA 1.242 55.918 54.840 -0.273 0.000 0.809 224 L CB -0.361 41.535 42.059 -0.273 0.000 0.933 224 L HN 0.385 nan 8.230 nan 0.000 0.449 225 E N 0.510 120.650 120.200 -0.099 0.000 2.437 225 E HA -0.034 4.316 4.350 -0.000 0.000 0.189 225 E C 0.053 176.643 176.600 -0.018 0.000 1.054 225 E CA -0.148 56.233 56.400 -0.031 0.000 0.874 225 E CB 0.278 29.970 29.700 -0.013 0.000 1.011 225 E HN 0.296 nan 8.360 nan 0.000 0.474 226 K N -0.219 120.140 120.400 -0.069 0.000 3.012 226 K HA -0.312 4.008 4.320 -0.000 0.000 0.259 226 K C 0.553 177.262 176.600 0.181 0.000 0.989 226 K CA 1.305 57.637 56.287 0.074 0.000 0.728 226 K CB -1.988 30.631 32.500 0.199 0.000 1.260 226 K HN 0.051 nan 8.250 nan 0.000 0.480 227 K N -0.041 120.411 120.400 0.086 0.000 2.186 227 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 227 K C 0.244 176.906 176.600 0.103 0.000 1.052 227 K CA 0.893 57.226 56.287 0.077 0.000 0.965 227 K CB 0.219 32.738 32.500 0.032 0.000 0.746 227 K HN 0.469 nan 8.250 nan 0.000 0.457 228 N N 0.140 118.933 118.700 0.154 0.000 2.938 228 N HA 0.145 4.885 4.740 -0.000 0.000 0.335 228 N C -0.967 174.660 175.510 0.194 0.000 1.358 228 N CA -0.499 52.639 53.050 0.145 0.000 0.812 228 N CB 0.454 39.020 38.487 0.133 0.000 1.233 228 N HN -0.163 nan 8.380 nan 0.000 0.593 229 K N 0.661 121.133 120.400 0.121 0.000 2.339 229 K HA 0.197 4.517 4.320 -0.000 0.000 0.286 229 K C -1.051 175.754 176.600 0.341 0.000 1.050 229 K CA 0.150 56.473 56.287 0.060 0.000 0.956 229 K CB 0.111 32.527 32.500 -0.140 0.000 0.990 229 K HN 0.519 nan 8.250 nan 0.000 0.475 230 Y N -1.662 118.838 120.300 0.333 0.000 2.638 230 Y HA 0.418 4.968 4.550 0.000 0.000 0.335 230 Y C -1.044 175.010 175.900 0.257 0.000 1.155 230 Y CA -1.190 57.096 58.100 0.310 0.000 1.046 230 Y CB 1.217 39.780 38.460 0.172 0.000 1.303 230 Y HN 0.242 nan 8.280 nan 0.000 0.460 231 T N 3.699 118.405 114.554 0.253 0.000 2.829 231 T HA 0.590 4.940 4.350 -0.000 0.000 0.280 231 T C -0.741 174.045 174.700 0.144 0.000 0.999 231 T CA -0.514 61.582 62.100 -0.006 0.000 0.983 231 T CB 1.271 70.023 68.868 -0.192 0.000 0.968 231 T HN 0.842 nan 8.240 nan 0.000 0.446 232 I N 1.125 121.761 120.570 0.109 0.000 2.377 232 I HA 0.715 4.885 4.170 -0.000 0.000 0.293 232 I C -1.029 175.079 176.117 -0.014 0.000 0.987 232 I CA -0.839 60.530 61.300 0.114 0.000 1.185 232 I CB 1.162 39.275 38.000 0.188 0.000 1.341 232 I HN 0.312 nan 8.210 nan 0.000 0.455 233 V N 7.055 126.888 119.914 -0.135 0.000 2.294 233 V HA 0.479 4.599 4.120 -0.000 0.000 0.272 233 V C 0.304 176.102 176.094 -0.493 0.000 1.027 233 V CA -0.073 61.970 62.300 -0.429 0.000 0.823 233 V CB 0.057 31.540 31.823 -0.567 0.000 1.030 233 V HN 0.947 nan 8.190 nan 0.000 0.457 234 S N 3.558 119.082 115.700 -0.294 0.000 2.715 234 S HA 0.723 5.193 4.470 -0.000 0.000 0.307 234 S C -0.387 174.285 174.600 0.120 0.000 1.119 234 S CA -0.972 57.226 58.200 -0.003 0.000 0.937 234 S CB 2.195 65.471 63.200 0.127 0.000 1.150 234 S HN 0.536 nan 8.310 nan 0.000 0.521 235 K N 0.000 120.590 120.400 0.317 0.000 2.780 235 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 235 K CA 0.000 56.476 56.287 0.315 0.000 0.838 235 K CB 0.000 32.633 32.500 0.221 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543