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 1fjx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIG DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.241 55.300 -0.099 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.126 0.000 1.302 2 I N -5.757 114.759 120.570 -0.090 0.000 2.892 2 I HA 0.498 nan 4.170 nan 0.000 0.306 2 I C -1.573 174.514 176.117 -0.050 0.000 1.078 2 I CA -1.662 59.604 61.300 -0.056 0.000 1.032 2 I CB 3.163 41.130 38.000 -0.054 0.000 1.229 2 I HN 0.439 8.903 8.210 -0.139 -0.337 0.435 3 E N 1.393 121.579 120.200 -0.024 0.000 2.331 3 E HA 0.071 nan 4.350 nan 0.000 0.272 3 E C -0.866 175.732 176.600 -0.003 0.000 1.036 3 E CA -0.303 56.092 56.400 -0.009 0.000 0.864 3 E CB 0.960 30.661 29.700 0.002 0.000 1.035 3 E HN 0.022 8.372 8.360 -0.017 0.000 0.408 4 I N 6.410 126.991 120.570 0.019 0.000 2.437 4 I HA 0.122 nan 4.170 nan 0.000 0.279 4 I C -0.483 175.680 176.117 0.077 0.000 1.028 4 I CA -0.433 60.902 61.300 0.058 0.000 1.142 4 I CB 0.677 38.736 38.000 0.098 0.000 1.266 4 I HN 0.492 8.715 8.210 0.021 0.000 0.461 5 K N 5.098 125.539 120.400 0.069 0.000 2.167 5 K HA -0.183 nan 4.320 nan 0.000 0.203 5 K C -0.427 176.224 176.600 0.086 0.000 1.052 5 K CA 1.815 58.140 56.287 0.064 0.000 0.956 5 K CB 0.448 32.973 32.500 0.041 0.000 0.735 5 K HN 0.326 8.607 8.250 0.053 0.000 0.451 6 D N -0.521 119.964 120.400 0.141 0.000 2.500 6 D HA 0.074 nan 4.640 nan 0.000 0.219 6 D C -1.265 175.110 176.300 0.125 0.000 1.137 6 D CA -0.472 53.612 54.000 0.140 0.000 0.946 6 D CB -0.465 40.449 40.800 0.189 0.000 1.022 6 D HN -0.200 8.276 8.370 0.177 0.000 0.518 7 K N 3.277 123.712 120.400 0.058 0.000 2.351 7 K HA -0.112 nan 4.320 nan 0.000 0.287 7 K C 0.682 177.243 176.600 -0.065 0.000 1.068 7 K CA 0.422 56.719 56.287 0.016 0.000 0.998 7 K CB -0.443 32.075 32.500 0.030 0.000 0.968 7 K HN -0.259 8.024 8.250 0.055 0.000 0.464 8 Q N 3.265 122.951 119.800 -0.189 0.000 2.311 8 Q HA -0.139 nan 4.340 nan 0.000 0.203 8 Q C 1.092 177.015 176.000 -0.127 0.000 0.954 8 Q CA 1.691 57.338 55.803 -0.260 0.000 0.885 8 Q CB 0.209 28.605 28.738 -0.570 0.000 0.963 8 Q HN 0.502 8.649 8.270 -0.205 0.000 0.471 9 L N -2.828 118.354 121.223 -0.069 0.000 2.872 9 L HA 0.328 nan 4.340 nan 0.000 0.245 9 L C 0.565 177.454 176.870 0.032 0.000 1.211 9 L CA -1.080 53.754 54.840 -0.010 0.000 1.013 9 L CB -0.698 41.363 42.059 0.003 0.000 1.326 9 L HN 0.195 8.356 8.230 -0.063 0.031 0.525 10 T N 2.941 117.506 114.554 0.019 0.000 2.653 10 T HA -0.348 nan 4.350 nan 0.000 0.267 10 T C 1.417 176.147 174.700 0.050 0.000 1.037 10 T CA 4.401 66.524 62.100 0.037 0.000 1.159 10 T CB -0.560 68.322 68.868 0.023 0.000 0.859 10 T HN -0.371 7.790 8.240 -0.005 0.076 0.449 11 G N -1.024 107.802 108.800 0.043 0.000 3.042 11 G HA2 0.047 nan 3.960 nan 0.000 0.212 11 G HA3 0.047 nan 3.960 nan 0.000 0.212 11 G C -0.608 174.331 174.900 0.065 0.000 1.166 11 G CA -0.364 44.765 45.100 0.048 0.000 0.767 11 G HN 0.141 8.450 8.290 0.032 0.000 0.546 12 L N 0.575 121.850 121.223 0.087 0.000 2.417 12 L HA 0.147 nan 4.340 nan 0.000 0.268 12 L C -0.922 176.054 176.870 0.176 0.000 1.158 12 L CA -0.129 54.783 54.840 0.120 0.000 0.819 12 L CB 0.506 42.639 42.059 0.122 0.000 1.112 12 L HN -0.532 7.682 8.230 0.081 0.065 0.458 13 R N -0.080 120.525 120.500 0.176 0.000 2.604 13 R HA 0.867 nan 4.340 nan 0.000 0.287 13 R C -1.003 175.479 176.300 0.303 0.000 0.970 13 R CA -0.854 55.349 56.100 0.173 0.000 0.946 13 R CB 2.493 32.858 30.300 0.109 0.000 1.127 13 R HN -0.226 8.360 8.270 0.150 -0.226 0.473 14 F N -1.823 118.199 119.950 0.120 0.000 2.631 14 F HA 0.882 nan 4.527 nan 0.000 0.308 14 F C -2.793 173.040 175.800 0.054 0.000 1.097 14 F CA -2.120 55.953 58.000 0.122 0.000 0.952 14 F CB 3.863 42.936 39.000 0.121 0.000 1.307 14 F HN 0.814 9.045 8.300 -0.116 0.000 0.450 15 I N -5.547 115.099 120.570 0.126 0.000 2.493 15 I HA 0.645 nan 4.170 nan 0.000 0.298 15 I C -1.940 174.223 176.117 0.078 0.000 0.998 15 I CA -1.945 59.332 61.300 -0.038 0.000 1.137 15 I CB 2.730 40.600 38.000 -0.218 0.000 1.310 15 I HN 0.016 8.366 8.210 0.235 0.000 0.445 16 D N 6.050 126.433 120.400 -0.030 0.000 2.518 16 D HA 0.386 nan 4.640 nan 0.000 0.230 16 D C -1.333 174.834 176.300 -0.222 0.000 1.138 16 D CA -1.408 52.569 54.000 -0.037 0.000 0.964 16 D CB 0.086 40.888 40.800 0.003 0.000 1.011 16 D HN 0.481 8.667 8.370 -0.127 0.108 0.517 17 L N 1.961 123.047 121.223 -0.228 0.000 2.397 17 L HA 0.178 nan 4.340 nan 0.000 0.271 17 L C 0.320 177.010 176.870 -0.299 0.000 1.148 17 L CA 0.518 55.116 54.840 -0.402 0.000 0.825 17 L CB 0.733 42.566 42.059 -0.378 0.000 1.117 17 L HN 0.071 8.191 8.230 -0.182 0.000 0.456 18 F N -2.917 116.925 119.950 -0.180 0.000 3.067 18 F HA -0.488 nan 4.527 nan 0.000 0.279 18 F C 0.090 175.829 175.800 -0.101 0.000 0.945 18 F CA 0.491 58.407 58.000 -0.140 0.000 0.948 18 F CB -2.926 36.017 39.000 -0.095 0.000 0.898 18 F HN 0.054 7.798 8.300 -0.926 0.000 0.746 19 A N -3.078 119.681 122.820 -0.102 0.000 1.954 19 A HA -0.419 nan 4.320 nan 0.000 0.222 19 A C 0.949 178.606 177.584 0.121 0.000 1.199 19 A CA 2.208 54.205 52.037 -0.067 0.000 0.657 19 A CB 0.338 19.050 19.000 -0.481 0.000 0.823 19 A HN 0.554 8.441 8.150 -0.263 0.105 0.463 20 G N -2.582 106.279 108.800 0.102 0.000 2.629 20 G HA2 -0.442 nan 3.960 nan 0.000 0.313 20 G HA3 -0.442 nan 3.960 nan 0.000 0.313 20 G C 0.048 175.099 174.900 0.252 0.000 1.217 20 G CA 1.071 46.268 45.100 0.162 0.000 0.994 20 G HN -0.053 8.439 8.290 0.030 -0.185 0.549 21 L N 3.022 124.407 121.223 0.270 0.000 2.509 21 L HA 0.009 nan 4.340 nan 0.000 0.222 21 L C 0.479 177.729 176.870 0.632 0.000 1.123 21 L CA -0.155 54.902 54.840 0.362 0.000 0.856 21 L CB 0.416 42.514 42.059 0.064 0.000 0.985 21 L HN 0.328 8.689 8.230 0.219 0.000 0.456 22 G N -3.599 105.540 108.800 0.565 0.000 2.131 22 G HA2 -0.400 nan 3.960 nan 0.000 0.223 22 G HA3 -0.400 nan 3.960 nan 0.000 0.223 22 G C 0.624 175.738 174.900 0.356 0.000 0.990 22 G CA 0.236 45.648 45.100 0.519 0.000 0.671 22 G HN 0.287 8.790 8.290 0.441 0.051 0.521 23 G N -0.057 108.943 108.800 0.333 0.000 2.475 23 G HA2 -0.378 nan 3.960 nan 0.000 0.220 23 G HA3 -0.378 nan 3.960 nan 0.000 0.220 23 G C 0.495 175.380 174.900 -0.026 0.000 1.125 23 G CA 1.896 47.038 45.100 0.071 0.000 0.755 23 G HN -0.356 8.181 8.290 0.412 0.000 0.565 24 F N 0.538 120.499 119.950 0.019 0.000 2.259 24 F HA -0.139 nan 4.527 nan 0.000 0.298 24 F C 1.169 176.948 175.800 -0.035 0.000 1.088 24 F CA 3.308 61.273 58.000 -0.058 0.000 1.358 24 F CB 0.275 39.237 39.000 -0.064 0.000 1.040 24 F HN -0.241 8.256 8.300 0.378 0.030 0.505 25 R N 0.140 120.792 120.500 0.252 0.000 2.073 25 R HA -0.271 nan 4.340 nan 0.000 0.229 25 R C 2.218 178.631 176.300 0.188 0.000 1.120 25 R CA 3.401 59.668 56.100 0.279 0.000 0.967 25 R CB -0.220 30.060 30.300 -0.034 0.000 0.862 25 R HN -0.229 8.064 8.270 0.259 0.133 0.436 26 L N -1.664 119.645 121.223 0.144 0.000 2.012 26 L HA -0.407 nan 4.340 nan 0.000 0.210 26 L C 1.894 178.763 176.870 -0.001 0.000 1.073 26 L CA 2.974 57.878 54.840 0.105 0.000 0.748 26 L CB -0.434 41.619 42.059 -0.011 0.000 0.891 26 L HN -0.238 8.080 8.230 0.148 0.000 0.431 27 A N -0.970 121.795 122.820 -0.091 0.000 1.845 27 A HA -0.310 nan 4.320 nan 0.000 0.215 27 A C 2.437 179.966 177.584 -0.091 0.000 1.195 27 A CA 3.138 55.098 52.037 -0.129 0.000 0.616 27 A CB -0.814 18.062 19.000 -0.207 0.000 0.832 27 A HN -0.526 7.554 8.150 -0.117 0.000 0.443 28 L N -2.622 118.507 121.223 -0.156 0.000 2.083 28 L HA -0.444 nan 4.340 nan 0.000 0.209 28 L C 2.528 179.375 176.870 -0.039 0.000 1.083 28 L CA 3.251 57.952 54.840 -0.231 0.000 0.752 28 L CB -0.844 40.722 42.059 -0.822 0.000 0.899 28 L HN -0.340 7.777 8.230 -0.190 0.000 0.433 29 E N -1.063 119.193 120.200 0.093 0.000 2.153 29 E HA -0.328 nan 4.350 nan 0.000 0.194 29 E C 3.170 179.832 176.600 0.104 0.000 0.988 29 E CA 3.133 59.643 56.400 0.184 0.000 0.811 29 E CB -0.160 29.681 29.700 0.234 0.000 0.746 29 E HN 0.289 8.698 8.360 0.091 0.006 0.466 30 S N -1.042 114.692 115.700 0.057 0.000 2.474 30 S HA -0.149 nan 4.470 nan 0.000 0.235 30 S C 0.802 175.426 174.600 0.040 0.000 0.997 30 S CA 2.922 61.144 58.200 0.037 0.000 0.949 30 S CB -0.145 63.056 63.200 0.000 0.000 0.766 30 S HN -0.067 8.170 8.310 0.038 0.097 0.517 31 C N -0.249 119.072 119.300 0.035 0.000 2.673 31 C HA 0.262 nan 4.460 nan 0.000 0.274 31 C C 0.025 175.035 174.990 0.034 0.000 1.276 31 C CA -0.030 59.009 59.018 0.034 0.000 1.701 31 C CB -0.736 27.009 27.740 0.008 0.000 1.836 31 C HN -0.407 7.676 8.230 0.023 0.161 0.596 32 G N -1.316 107.520 108.800 0.061 0.000 2.213 32 G HA2 -0.348 nan 3.960 nan 0.000 0.236 32 G HA3 -0.348 nan 3.960 nan 0.000 0.236 32 G C -0.669 174.295 174.900 0.108 0.000 0.991 32 G CA 0.078 45.221 45.100 0.071 0.000 0.629 32 G HN -0.266 7.875 8.290 0.071 0.191 0.517 33 A N 1.569 124.475 122.820 0.143 0.000 2.346 33 A HA 0.099 nan 4.320 nan 0.000 0.255 33 A C -1.432 176.356 177.584 0.340 0.000 1.113 33 A CA -0.108 52.078 52.037 0.249 0.000 0.798 33 A CB 0.951 20.116 19.000 0.276 0.000 1.073 33 A HN -0.551 7.607 8.150 0.107 0.056 0.502 34 E N -1.749 118.650 120.200 0.332 0.000 2.234 34 E HA 0.247 nan 4.350 nan 0.000 0.266 34 E C -1.682 174.736 176.600 -0.303 0.000 0.877 34 E CA -1.781 54.678 56.400 0.099 0.000 0.758 34 E CB 3.663 33.394 29.700 0.051 0.000 1.170 34 E HN 0.127 8.704 8.360 0.363 0.000 0.415 35 C N 6.487 125.445 119.300 -0.571 0.000 2.394 35 C HA 0.397 nan 4.460 nan 0.000 0.362 35 C C 0.483 175.237 174.990 -0.394 0.000 1.268 35 C CA -0.965 57.474 59.018 -0.966 0.000 1.828 35 C CB -0.278 26.991 27.740 -0.784 0.000 2.442 35 C HN 0.672 8.748 8.230 -0.256 0.000 0.549 36 V N 5.045 124.778 119.914 -0.303 0.000 3.427 36 V HA 0.414 nan 4.120 nan 0.000 0.305 36 V C -1.374 174.739 176.094 0.030 0.000 1.412 36 V CA -1.623 60.620 62.300 -0.094 0.000 1.086 36 V CB 0.026 31.824 31.823 -0.043 0.000 0.964 36 V HN 0.493 8.436 8.190 -0.411 0.000 0.439 37 Y N 0.787 120.963 120.300 -0.206 0.000 2.527 37 Y HA 0.103 nan 4.550 nan 0.000 0.328 37 Y C -2.686 173.101 175.900 -0.188 0.000 1.216 37 Y CA -0.093 57.904 58.100 -0.172 0.000 1.152 37 Y CB 2.521 40.866 38.460 -0.190 0.000 1.342 37 Y HN -0.910 7.230 8.280 -0.144 0.054 0.465 38 S N 4.906 120.055 115.700 -0.918 0.000 2.549 38 S HA 0.572 nan 4.470 nan 0.000 0.280 38 S C -2.029 171.900 174.600 -1.118 0.000 1.109 38 S CA -1.140 56.571 58.200 -0.816 0.000 0.905 38 S CB 3.486 66.343 63.200 -0.572 0.000 1.081 38 S HN 0.080 7.755 8.310 -1.057 0.000 0.477 39 N N 1.192 119.398 118.700 -0.823 0.000 2.336 39 N HA 0.493 nan 4.740 nan 0.000 0.290 39 N C -3.112 172.118 175.510 -0.467 0.000 1.058 39 N CA 0.203 52.873 53.050 -0.633 0.000 0.865 39 N CB 3.696 41.855 38.487 -0.545 0.000 1.581 39 N HN 0.783 8.763 8.380 -0.667 0.000 0.480 40 E N 5.997 126.013 120.200 -0.307 0.000 2.451 40 E HA 0.191 nan 4.350 nan 0.000 0.295 40 E C -2.253 174.383 176.600 0.061 0.000 0.966 40 E CA -0.110 56.207 56.400 -0.137 0.000 0.808 40 E CB 1.997 31.593 29.700 -0.174 0.000 1.242 40 E HN 0.308 8.513 8.360 -0.259 0.000 0.412 41 W N 2.677 123.952 121.300 -0.043 0.000 3.114 41 W HA 0.294 nan 4.660 nan 0.000 0.279 41 W C -0.988 175.535 176.519 0.006 0.000 1.277 41 W CA -3.146 54.189 57.345 -0.017 0.000 1.630 41 W CB 0.146 29.615 29.460 0.014 0.000 1.087 41 W HN -0.033 8.308 8.180 0.270 0.000 0.637 42 D N 2.941 123.575 120.400 0.390 0.000 2.371 42 D HA -0.049 nan 4.640 nan 0.000 0.256 42 D C 0.541 176.886 176.300 0.075 0.000 1.193 42 D CA 0.506 54.593 54.000 0.145 0.000 0.881 42 D CB 1.703 42.640 40.800 0.230 0.000 1.143 42 D HN -0.555 8.451 8.370 0.544 -0.310 0.473 43 K N 7.478 127.855 120.400 -0.038 0.000 2.113 43 K HA -0.369 nan 4.320 nan 0.000 0.208 43 K C 1.518 178.053 176.600 -0.107 0.000 1.047 43 K CA 3.063 59.269 56.287 -0.136 0.000 0.928 43 K CB 0.011 32.327 32.500 -0.307 0.000 0.716 43 K HN 0.610 8.810 8.250 -0.082 0.000 0.446 44 Y N -2.810 117.470 120.300 -0.033 0.000 2.395 44 Y HA -0.255 nan 4.550 nan 0.000 0.293 44 Y C 1.736 177.607 175.900 -0.049 0.000 1.123 44 Y CA 2.448 60.487 58.100 -0.101 0.000 1.227 44 Y CB -0.344 37.893 38.460 -0.372 0.000 1.012 44 Y HN -0.633 7.884 8.280 0.160 -0.141 0.552 45 A N -0.341 122.568 122.820 0.149 0.000 1.872 45 A HA -0.317 nan 4.320 nan 0.000 0.214 45 A C 2.075 179.773 177.584 0.191 0.000 1.187 45 A CA 3.040 55.165 52.037 0.147 0.000 0.614 45 A CB -0.890 18.191 19.000 0.135 0.000 0.826 45 A HN -0.260 7.995 8.150 0.158 -0.010 0.442 46 Q N -1.659 118.222 119.800 0.135 0.000 2.135 46 Q HA -0.439 nan 4.340 nan 0.000 0.204 46 Q C 2.896 179.000 176.000 0.173 0.000 0.981 46 Q CA 3.581 59.455 55.803 0.118 0.000 0.856 46 Q CB -0.109 28.660 28.738 0.051 0.000 0.902 46 Q HN 0.371 8.707 8.270 0.110 0.000 0.425 47 E N -0.612 119.693 120.200 0.175 0.000 2.107 47 E HA -0.206 nan 4.350 nan 0.000 0.191 47 E C 2.479 179.197 176.600 0.195 0.000 0.982 47 E CA 2.889 59.392 56.400 0.172 0.000 0.809 47 E CB -0.070 29.749 29.700 0.199 0.000 0.756 47 E HN -0.506 7.841 8.360 0.166 0.112 0.459 48 V N 0.175 120.258 119.914 0.282 0.000 2.453 48 V HA -0.280 nan 4.120 nan 0.000 0.247 48 V C 1.795 178.024 176.094 0.226 0.000 1.048 48 V CA 3.852 66.283 62.300 0.219 0.000 1.049 48 V CB -1.060 30.920 31.823 0.262 0.000 0.672 48 V HN -0.406 7.880 8.190 0.317 0.094 0.457 49 Y N 0.302 120.729 120.300 0.212 0.000 2.314 49 Y HA -0.454 nan 4.550 nan 0.000 0.293 49 Y C 1.561 177.622 175.900 0.268 0.000 1.129 49 Y CA 4.103 62.408 58.100 0.341 0.000 1.201 49 Y CB 0.599 39.218 38.460 0.266 0.000 0.999 49 Y HN 0.488 9.024 8.280 0.428 0.000 0.541 50 E N 0.023 120.409 120.200 0.310 0.000 2.112 50 E HA -0.355 nan 4.350 nan 0.000 0.190 50 E C 2.292 178.919 176.600 0.045 0.000 0.979 50 E CA 2.616 59.123 56.400 0.179 0.000 0.814 50 E CB -0.267 29.511 29.700 0.129 0.000 0.762 50 E HN -0.239 8.216 8.360 0.300 0.085 0.460 51 M N -1.177 118.420 119.600 -0.004 0.000 2.159 51 M HA -0.310 nan 4.480 nan 0.000 0.263 51 M C 1.513 177.675 176.300 -0.231 0.000 1.063 51 M CA 3.246 58.483 55.300 -0.105 0.000 1.110 51 M CB 0.149 32.680 32.600 -0.116 0.000 1.374 51 M HN -0.200 8.049 8.290 0.050 0.071 0.411 52 N N -2.918 115.569 118.700 -0.354 0.000 2.432 52 N HA -0.053 nan 4.740 nan 0.000 0.174 52 N C 0.961 175.972 175.510 -0.833 0.000 1.037 52 N CA 2.214 54.848 53.050 -0.694 0.000 0.892 52 N CB 1.657 39.498 38.487 -1.077 0.000 1.049 52 N HN -0.493 7.733 8.380 -0.232 0.015 0.442 53 F N -3.596 116.232 119.950 -0.204 0.000 2.706 53 F HA 0.253 nan 4.527 nan 0.000 0.313 53 F C 0.064 175.811 175.800 -0.089 0.000 1.096 53 F CA -0.247 57.636 58.000 -0.195 0.000 1.219 53 F CB 0.402 39.147 39.000 -0.426 0.000 1.051 53 F HN -0.304 7.782 8.300 -0.179 0.106 0.568 54 G N -0.575 108.259 108.800 0.056 0.000 2.175 54 G HA2 -0.435 nan 3.960 nan 0.000 0.265 54 G HA3 -0.435 nan 3.960 nan 0.000 0.265 54 G C -0.535 174.429 174.900 0.106 0.000 0.979 54 G CA 0.778 45.914 45.100 0.061 0.000 0.663 54 G HN -0.039 8.164 8.290 -0.011 0.080 0.533 55 E N 0.186 120.497 120.200 0.185 0.000 2.277 55 E HA 0.177 nan 4.350 nan 0.000 0.266 55 E C -1.919 174.834 176.600 0.256 0.000 0.901 55 E CA -1.755 54.763 56.400 0.196 0.000 0.782 55 E CB 2.841 32.681 29.700 0.234 0.000 1.228 55 E HN -0.707 7.724 8.360 0.237 0.071 0.424 56 K N 2.466 122.950 120.400 0.140 0.000 2.307 56 K HA 0.313 nan 4.320 nan 0.000 0.263 56 K C -1.998 174.592 176.600 -0.017 0.000 0.973 56 K CA -3.518 52.825 56.287 0.094 0.000 0.846 56 K CB 1.424 33.955 32.500 0.053 0.000 1.100 56 K HN 0.243 8.549 8.250 0.093 0.000 0.438 57 P HA -0.045 nan 4.420 nan 0.000 0.270 57 P C -1.615 175.562 177.300 -0.205 0.000 1.223 57 P CA -0.395 62.513 63.100 -0.320 0.000 0.785 57 P CB 0.601 32.009 31.700 -0.487 0.000 0.923 58 E N 1.802 121.849 120.200 -0.255 0.000 2.392 58 E HA -0.001 nan 4.350 nan 0.000 0.256 58 E C 0.566 177.121 176.600 -0.076 0.000 1.145 58 E CA -0.336 56.001 56.400 -0.105 0.000 0.929 58 E CB 1.561 31.252 29.700 -0.016 0.000 0.998 58 E HN -0.177 7.918 8.360 -0.442 0.000 0.442 59 G N -0.600 108.202 108.800 0.005 0.000 2.489 59 G HA2 -0.140 nan 3.960 nan 0.000 0.271 59 G HA3 -0.140 nan 3.960 nan 0.000 0.271 59 G C -0.879 174.072 174.900 0.087 0.000 1.427 59 G CA -1.080 44.065 45.100 0.075 0.000 1.057 59 G HN 0.093 8.393 8.290 0.017 0.000 0.532 60 D N -0.448 120.085 120.400 0.222 0.000 3.941 60 D HA -0.249 nan 4.640 nan 0.000 0.225 60 D C 1.249 177.555 176.300 0.009 0.000 1.298 60 D CA 0.444 54.559 54.000 0.190 0.000 0.835 60 D CB 0.197 41.224 40.800 0.378 0.000 1.205 60 D HN 0.103 8.656 8.370 0.306 0.000 0.644 61 I N 6.973 127.465 120.570 -0.130 0.000 2.315 61 I HA -0.466 nan 4.170 nan 0.000 0.251 61 I C 1.151 177.225 176.117 -0.071 0.000 1.125 61 I CA 2.278 63.491 61.300 -0.146 0.000 1.392 61 I CB 0.349 38.167 38.000 -0.303 0.000 1.065 61 I HN 0.388 8.461 8.210 -0.228 0.000 0.424 62 T N 1.577 116.105 114.554 -0.044 0.000 2.737 62 T HA -0.286 nan 4.350 nan 0.000 0.269 62 T C 1.097 175.806 174.700 0.014 0.000 1.040 62 T CA 3.111 65.212 62.100 0.001 0.000 1.142 62 T CB -0.249 68.639 68.868 0.034 0.000 0.861 62 T HN -0.226 8.196 8.240 -0.074 -0.226 0.456 63 Q N -1.206 118.610 119.800 0.027 0.000 2.302 63 Q HA 0.264 nan 4.340 nan 0.000 0.332 63 Q C -0.839 175.170 176.000 0.015 0.000 0.913 63 Q CA -1.327 54.492 55.803 0.027 0.000 1.098 63 Q CB -0.108 28.657 28.738 0.046 0.000 1.236 63 Q HN -0.408 7.860 8.270 0.035 0.024 0.436 64 V N 2.346 122.259 119.914 -0.002 0.000 2.350 64 V HA 0.051 nan 4.120 nan 0.000 0.285 64 V C -1.300 174.775 176.094 -0.032 0.000 1.014 64 V CA -0.968 61.326 62.300 -0.010 0.000 0.831 64 V CB 0.743 32.563 31.823 -0.005 0.000 1.000 64 V HN -0.613 7.501 8.190 -0.012 0.069 0.433 65 N N 8.190 126.872 118.700 -0.030 0.000 2.394 65 N HA -0.213 nan 4.740 nan 0.000 0.282 65 N C 1.424 176.895 175.510 -0.065 0.000 1.351 65 N CA 0.607 53.633 53.050 -0.040 0.000 0.936 65 N CB 0.307 38.774 38.487 -0.033 0.000 1.274 65 N HN 0.473 8.841 8.380 -0.020 0.000 0.489 66 E N 5.965 126.125 120.200 -0.066 0.000 2.187 66 E HA -0.413 nan 4.350 nan 0.000 0.199 66 E C 1.632 178.178 176.600 -0.090 0.000 1.004 66 E CA 3.084 59.433 56.400 -0.085 0.000 0.813 66 E CB -0.659 29.001 29.700 -0.066 0.000 0.736 66 E HN 0.391 8.719 8.360 -0.053 0.000 0.468 67 K N -1.497 118.862 120.400 -0.069 0.000 2.360 67 K HA -0.197 nan 4.320 nan 0.000 0.201 67 K C 2.164 178.714 176.600 -0.083 0.000 1.046 67 K CA 2.206 58.456 56.287 -0.062 0.000 0.945 67 K CB -0.440 32.033 32.500 -0.045 0.000 0.750 67 K HN -0.585 7.774 8.250 -0.057 -0.143 0.464 68 T N 0.134 114.624 114.554 -0.105 0.000 2.995 68 T HA -0.138 nan 4.350 nan 0.000 0.269 68 T C 0.591 175.153 174.700 -0.229 0.000 1.091 68 T CA 1.969 63.990 62.100 -0.130 0.000 1.128 68 T CB 0.021 68.822 68.868 -0.112 0.000 0.891 68 T HN -0.127 7.876 8.240 -0.099 0.178 0.492 69 I N 3.268 123.658 120.570 -0.299 0.000 2.587 69 I HA -0.062 nan 4.170 nan 0.000 0.284 69 I C -1.894 174.063 176.117 -0.268 0.000 1.134 69 I CA -1.840 59.165 61.300 -0.493 0.000 1.410 69 I CB 0.210 37.936 38.000 -0.456 0.000 1.392 69 I HN -0.550 7.358 8.210 -0.223 0.168 0.545 70 P HA -0.012 nan 4.420 nan 0.000 0.267 70 P C -1.921 175.414 177.300 0.058 0.000 1.200 70 P CA -0.320 62.726 63.100 -0.089 0.000 0.772 70 P CB 0.580 32.233 31.700 -0.077 0.000 0.855 71 D N 1.555 121.983 120.400 0.046 0.000 2.525 71 D HA -0.155 nan 4.640 nan 0.000 0.235 71 D C -1.827 174.551 176.300 0.130 0.000 1.137 71 D CA 1.474 55.502 54.000 0.046 0.000 0.868 71 D CB 0.034 40.834 40.800 0.000 0.000 1.180 71 D HN 0.295 8.669 8.370 0.007 0.000 0.465 72 H N -2.837 116.233 119.070 0.000 0.000 3.064 72 H HA 0.283 nan 4.556 nan 0.000 0.352 72 H C -0.906 174.458 175.328 0.060 0.000 1.260 72 H CA -1.367 54.701 56.048 0.033 0.000 1.160 72 H CB 3.281 33.066 29.762 0.037 0.000 1.879 72 H HN -0.138 7.977 8.280 -0.275 0.000 0.544 73 D N -1.648 118.826 120.400 0.124 0.000 2.324 73 D HA 0.217 nan 4.640 nan 0.000 0.212 73 D C -0.462 175.920 176.300 0.137 0.000 0.984 73 D CA 2.014 56.063 54.000 0.081 0.000 0.885 73 D CB 2.454 43.311 40.800 0.097 0.000 0.996 73 D HN 0.338 8.718 8.370 0.213 0.118 0.505 74 I N -2.642 118.084 120.570 0.261 0.000 2.533 74 I HA 0.512 nan 4.170 nan 0.000 0.290 74 I C -2.439 173.894 176.117 0.360 0.000 1.056 74 I CA -0.951 60.495 61.300 0.244 0.000 1.057 74 I CB 3.877 41.988 38.000 0.185 0.000 1.240 74 I HN -0.471 7.942 8.210 0.339 0.000 0.423 75 L N 6.186 127.567 121.223 0.265 0.000 2.296 75 L HA 0.737 nan 4.340 nan 0.000 0.286 75 L C -2.248 174.664 176.870 0.069 0.000 1.023 75 L CA -1.578 53.364 54.840 0.171 0.000 0.812 75 L CB 2.835 44.990 42.059 0.160 0.000 1.223 75 L HN 0.215 8.557 8.230 0.187 0.000 0.421 76 C N 7.057 126.338 119.300 -0.032 0.000 2.411 76 C HA 0.993 nan 4.460 nan 0.000 0.330 76 C C -1.880 172.836 174.990 -0.458 0.000 1.224 76 C CA -1.799 57.007 59.018 -0.353 0.000 1.770 76 C CB 1.704 29.190 27.740 -0.424 0.000 2.297 76 C HN 0.474 8.709 8.230 0.008 0.000 0.507 77 A N 3.089 125.545 122.820 -0.607 0.000 2.485 77 A HA 0.400 nan 4.320 nan 0.000 0.285 77 A C -2.376 175.109 177.584 -0.166 0.000 1.045 77 A CA 0.195 52.123 52.037 -0.183 0.000 0.792 77 A CB 2.740 21.826 19.000 0.144 0.000 1.307 77 A HN 0.533 8.215 8.150 -0.781 0.000 0.406 78 G N 3.362 112.094 108.800 -0.113 0.000 3.161 78 G HA2 0.395 nan 3.960 nan 0.000 0.328 78 G HA3 0.395 nan 3.960 nan 0.000 0.328 78 G C -1.126 173.671 174.900 -0.171 0.000 1.037 78 G CA -1.269 43.797 45.100 -0.057 0.000 1.416 78 G HN 0.251 8.522 8.290 -0.031 0.000 0.486 79 F N 2.556 122.249 119.950 -0.429 0.000 2.444 79 F HA 0.073 nan 4.527 nan 0.000 0.331 79 F C -2.247 173.293 175.800 -0.433 0.000 1.167 79 F CA -3.526 54.005 58.000 -0.780 0.000 1.262 79 F CB -1.146 37.395 39.000 -0.766 0.000 1.196 79 F HN -0.643 7.632 8.300 -0.041 0.000 0.583 80 P HA -0.196 nan 4.420 nan 0.000 0.268 80 P C -1.196 176.096 177.300 -0.012 0.000 1.189 80 P CA 0.694 63.740 63.100 -0.090 0.000 0.771 80 P CB 0.373 32.064 31.700 -0.015 0.000 0.822 81 C N -3.624 115.697 119.300 0.034 0.000 4.027 81 C HA 0.306 nan 4.460 nan 0.000 0.351 81 C C 1.871 176.909 174.990 0.081 0.000 1.634 81 C CA -0.356 58.739 59.018 0.129 0.000 1.897 81 C CB 0.554 28.291 27.740 -0.006 0.000 2.949 81 C HN 0.286 8.537 8.230 0.034 0.000 0.684 82 Q N 2.490 122.293 119.800 0.006 0.000 2.133 82 Q HA -0.343 nan 4.340 nan 0.000 0.208 82 Q C 1.804 177.694 176.000 -0.182 0.000 0.991 82 Q CA 3.917 59.678 55.803 -0.070 0.000 0.867 82 Q CB -0.929 27.742 28.738 -0.112 0.000 0.911 82 Q HN 0.588 8.879 8.270 0.034 0.000 0.417 83 A N -2.852 119.753 122.820 -0.358 0.000 2.239 83 A HA -0.099 nan 4.320 nan 0.000 0.209 83 A C 0.405 177.328 177.584 -1.101 0.000 1.171 83 A CA 1.593 53.194 52.037 -0.726 0.000 0.768 83 A CB -0.711 17.739 19.000 -0.916 0.000 0.790 83 A HN 0.212 8.176 8.150 -0.289 0.013 0.478 84 F N -5.959 113.873 119.950 -0.196 0.000 2.831 84 F HA 0.187 nan 4.527 nan 0.000 0.334 84 F C -0.209 175.541 175.800 -0.083 0.000 1.071 84 F CA -0.439 57.401 58.000 -0.268 0.000 1.172 84 F CB 1.888 40.797 39.000 -0.152 0.000 1.054 84 F HN 0.154 8.132 8.300 -0.201 0.201 0.572 85 S N 1.367 117.104 115.700 0.062 0.000 2.549 85 S HA -0.046 nan 4.470 nan 0.000 0.283 85 S C 1.462 176.087 174.600 0.042 0.000 1.320 85 S CA -0.676 57.558 58.200 0.056 0.000 1.058 85 S CB 1.284 64.505 63.200 0.035 0.000 0.882 85 S HN -0.349 7.963 8.310 0.003 0.000 0.498 86 I N 7.900 128.500 120.570 0.049 0.000 2.530 86 I HA -0.257 nan 4.170 nan 0.000 0.257 86 I C -0.036 176.098 176.117 0.028 0.000 1.179 86 I CA 1.975 63.299 61.300 0.041 0.000 1.440 86 I CB 0.154 38.176 38.000 0.037 0.000 1.087 86 I HN 0.496 8.738 8.210 0.054 0.000 0.440 87 S N -1.093 114.622 115.700 0.026 0.000 2.575 87 S HA 0.078 nan 4.470 nan 0.000 0.215 87 S C -0.039 174.565 174.600 0.008 0.000 0.966 87 S CA -0.140 58.074 58.200 0.022 0.000 0.911 87 S CB 0.638 63.858 63.200 0.033 0.000 0.780 87 S HN -0.309 7.973 8.310 0.030 0.046 0.514 88 G N 0.234 109.030 108.800 -0.006 0.000 3.175 88 G HA2 0.186 nan 3.960 nan 0.000 0.255 88 G HA3 0.186 nan 3.960 nan 0.000 0.255 88 G C -1.031 173.850 174.900 -0.032 0.000 1.352 88 G CA -0.410 44.672 45.100 -0.031 0.000 1.037 88 G HN -0.354 7.774 8.290 -0.001 0.162 0.556 89 K N -0.686 119.685 120.400 -0.049 0.000 2.057 89 K HA -0.207 nan 4.320 nan 0.000 0.207 89 K C 0.639 177.221 176.600 -0.030 0.000 1.049 89 K CA 1.839 58.102 56.287 -0.039 0.000 0.931 89 K CB 0.122 32.593 32.500 -0.049 0.000 0.714 89 K HN 0.075 8.286 8.250 -0.065 0.000 0.440 90 Q N -5.294 114.468 119.800 -0.063 0.000 2.480 90 Q HA -0.268 nan 4.340 nan 0.000 0.277 90 Q C -0.852 175.158 176.000 0.016 0.000 1.005 90 Q CA 0.014 55.800 55.803 -0.028 0.000 1.005 90 Q CB -1.786 27.010 28.738 0.096 0.000 1.263 90 Q HN 0.326 8.534 8.270 -0.105 0.000 0.554 91 K N -2.415 117.929 120.400 -0.094 0.000 2.555 91 K HA -0.096 nan 4.320 nan 0.000 0.193 91 K C 0.892 177.433 176.600 -0.099 0.000 1.032 91 K CA 0.125 56.380 56.287 -0.053 0.000 1.004 91 K CB -0.197 32.270 32.500 -0.055 0.000 0.804 91 K HN 0.158 8.324 8.250 -0.140 0.000 0.496 92 G N -0.732 107.823 108.800 -0.407 0.000 2.672 92 G HA2 -0.503 nan 3.960 nan 0.000 0.324 92 G HA3 -0.503 nan 3.960 nan 0.000 0.324 92 G C 0.702 175.404 174.900 -0.331 0.000 1.286 92 G CA 1.419 46.078 45.100 -0.735 0.000 1.004 92 G HN -0.208 7.688 8.290 -0.531 0.076 0.548 93 F N 2.792 122.841 119.950 0.166 0.000 2.333 93 F HA -0.277 nan 4.527 nan 0.000 0.300 93 F C 0.894 176.774 175.800 0.134 0.000 1.083 93 F CA 1.547 59.697 58.000 0.251 0.000 1.395 93 F CB -0.167 39.045 39.000 0.353 0.000 1.056 93 F HN 0.351 8.545 8.300 -0.176 0.000 0.529 94 E N -4.055 116.273 120.200 0.215 0.000 2.516 94 E HA -0.112 nan 4.350 nan 0.000 0.199 94 E C -0.569 176.075 176.600 0.072 0.000 1.069 94 E CA 0.967 57.444 56.400 0.128 0.000 0.876 94 E CB 0.046 29.797 29.700 0.085 0.000 0.843 94 E HN -0.507 7.904 8.360 0.160 0.044 0.530 95 D N -1.286 119.138 120.400 0.040 0.000 2.175 95 D HA 0.124 nan 4.640 nan 0.000 0.248 95 D C 1.201 177.540 176.300 0.064 0.000 1.047 95 D CA -0.666 53.334 54.000 0.001 0.000 0.883 95 D CB 1.966 42.700 40.800 -0.110 0.000 1.180 95 D HN -0.467 7.734 8.370 0.042 0.194 0.438 96 S N 6.246 121.984 115.700 0.064 0.000 2.359 96 S HA -0.347 nan 4.470 nan 0.000 0.223 96 S C 1.426 176.095 174.600 0.115 0.000 1.039 96 S CA 3.215 61.474 58.200 0.099 0.000 1.042 96 S CB -0.035 63.227 63.200 0.103 0.000 0.915 96 S HN 0.568 8.903 8.310 0.043 0.000 0.439 97 R N -0.007 120.545 120.500 0.087 0.000 2.328 97 R HA -0.031 nan 4.340 nan 0.000 0.206 97 R C 1.148 177.514 176.300 0.110 0.000 0.990 97 R CA 0.562 56.715 56.100 0.088 0.000 1.085 97 R CB -1.301 29.041 30.300 0.070 0.000 0.998 97 R HN 0.090 8.645 8.270 0.062 -0.247 0.484 98 G N -2.574 106.310 108.800 0.140 0.000 3.044 98 G HA2 0.376 nan 3.960 nan 0.000 0.223 98 G HA3 0.376 nan 3.960 nan 0.000 0.223 98 G C 0.033 175.270 174.900 0.562 0.000 1.123 98 G CA 0.246 45.502 45.100 0.261 0.000 0.765 98 G HN 0.006 8.139 8.290 0.135 0.237 0.546 99 T N 0.112 114.904 114.554 0.397 0.000 3.081 99 T HA 0.136 nan 4.350 nan 0.000 0.250 99 T C 1.977 176.844 174.700 0.279 0.000 1.100 99 T CA 0.875 63.237 62.100 0.437 0.000 1.038 99 T CB -0.158 68.901 68.868 0.319 0.000 0.962 99 T HN -0.646 7.758 8.240 0.275 0.000 0.516 100 L N 1.515 122.850 121.223 0.187 0.000 2.189 100 L HA -0.302 nan 4.340 nan 0.000 0.214 100 L C 1.211 177.998 176.870 -0.138 0.000 1.097 100 L CA 2.112 56.989 54.840 0.061 0.000 0.764 100 L CB -1.955 40.097 42.059 -0.011 0.000 0.900 100 L HN -0.169 8.148 8.230 0.229 0.051 0.436 101 F N 0.997 120.686 119.950 -0.435 0.000 2.171 101 F HA -0.393 nan 4.527 nan 0.000 0.300 101 F C 1.042 176.445 175.800 -0.662 0.000 1.090 101 F CA 3.369 60.874 58.000 -0.825 0.000 1.293 101 F CB 0.082 38.498 39.000 -0.974 0.000 1.013 101 F HN -0.544 7.716 8.300 0.001 0.041 0.486 102 F N -4.509 115.298 119.950 -0.239 0.000 2.699 102 F HA -0.310 nan 4.527 nan 0.000 0.298 102 F C 1.574 177.214 175.800 -0.266 0.000 1.154 102 F CA 2.533 60.365 58.000 -0.281 0.000 1.457 102 F CB -0.898 38.017 39.000 -0.142 0.000 1.106 102 F HN -0.066 7.934 8.300 -0.484 0.010 0.585 103 D N 1.300 121.606 120.400 -0.156 0.000 2.216 103 D HA -0.085 nan 4.640 nan 0.000 0.208 103 D C 1.663 177.838 176.300 -0.209 0.000 0.960 103 D CA 4.066 58.000 54.000 -0.109 0.000 0.861 103 D CB 0.212 40.996 40.800 -0.026 0.000 0.985 103 D HN -0.229 7.833 8.370 -0.188 0.195 0.493 104 I N 0.697 121.052 120.570 -0.360 0.000 2.113 104 I HA -0.597 nan 4.170 nan 0.000 0.238 104 I C 1.445 177.293 176.117 -0.447 0.000 1.070 104 I CA 4.218 65.272 61.300 -0.410 0.000 1.332 104 I CB -0.146 37.489 38.000 -0.608 0.000 1.044 104 I HN -0.550 7.307 8.210 -0.429 0.096 0.402 105 A N -1.550 120.868 122.820 -0.669 0.000 1.903 105 A HA -0.382 nan 4.320 nan 0.000 0.219 105 A C 1.582 179.035 177.584 -0.217 0.000 1.191 105 A CA 3.589 55.358 52.037 -0.446 0.000 0.638 105 A CB -0.913 17.848 19.000 -0.400 0.000 0.823 105 A HN 0.326 7.868 8.150 -1.014 0.000 0.451 106 R N -3.737 116.663 120.500 -0.167 0.000 2.189 106 R HA -0.220 nan 4.340 nan 0.000 0.223 106 R C 2.337 178.586 176.300 -0.084 0.000 1.092 106 R CA 2.656 58.700 56.100 -0.092 0.000 0.989 106 R CB -0.516 29.747 30.300 -0.061 0.000 0.876 106 R HN -0.587 7.568 8.270 -0.191 0.000 0.457 107 I N -0.219 120.286 120.570 -0.108 0.000 2.500 107 I HA -0.313 nan 4.170 nan 0.000 0.252 107 I C 1.431 177.524 176.117 -0.040 0.000 1.142 107 I CA 3.592 64.849 61.300 -0.073 0.000 1.451 107 I CB 0.093 38.039 38.000 -0.089 0.000 1.093 107 I HN -0.397 7.601 8.210 -0.150 0.121 0.430 108 V N 0.762 120.624 119.914 -0.087 0.000 2.427 108 V HA -0.483 nan 4.120 nan 0.000 0.248 108 V C 1.925 178.013 176.094 -0.010 0.000 1.051 108 V CA 4.503 66.757 62.300 -0.077 0.000 1.048 108 V CB -1.082 30.607 31.823 -0.224 0.000 0.666 108 V HN 0.398 8.400 8.190 -0.145 0.101 0.456 109 R N -0.186 120.300 120.500 -0.023 0.000 2.080 109 R HA -0.380 nan 4.340 nan 0.000 0.236 109 R C 1.629 177.936 176.300 0.012 0.000 1.137 109 R CA 3.572 59.678 56.100 0.011 0.000 0.943 109 R CB -0.156 30.138 30.300 -0.009 0.000 0.846 109 R HN 0.336 8.382 8.270 -0.062 0.187 0.431 110 E N -1.989 118.207 120.200 -0.007 0.000 2.046 110 E HA -0.162 nan 4.350 nan 0.000 0.190 110 E C 1.832 178.425 176.600 -0.012 0.000 0.982 110 E CA 2.158 58.551 56.400 -0.011 0.000 0.800 110 E CB 0.222 29.908 29.700 -0.023 0.000 0.756 110 E HN -0.653 7.696 8.360 -0.019 0.000 0.449 111 K N -4.263 116.133 120.400 -0.007 0.000 2.400 111 K HA 0.045 nan 4.320 nan 0.000 0.194 111 K C -0.081 176.470 176.600 -0.081 0.000 1.033 111 K CA -1.007 55.254 56.287 -0.043 0.000 1.021 111 K CB 0.516 33.025 32.500 0.015 0.000 0.808 111 K HN -0.439 7.813 8.250 0.005 0.000 0.505 112 K N -0.327 120.077 120.400 0.007 0.000 4.489 112 K HA -0.280 nan 4.320 nan 0.000 0.276 112 K C -2.221 174.408 176.600 0.049 0.000 0.763 112 K CA -0.048 56.301 56.287 0.102 0.000 0.735 112 K CB -1.441 31.110 32.500 0.085 0.000 1.902 112 K HN -0.351 7.833 8.250 0.029 0.084 0.411 113 P HA 0.166 nan 4.420 nan 0.000 0.276 113 P C 0.394 177.775 177.300 0.135 0.000 1.252 113 P CA -0.900 62.166 63.100 -0.057 0.000 0.802 113 P CB 0.861 32.486 31.700 -0.125 0.000 1.035 114 K N -1.331 119.119 120.400 0.083 0.000 2.026 114 K HA -0.166 nan 4.320 nan 0.000 0.208 114 K C 0.105 176.814 176.600 0.181 0.000 1.048 114 K CA 3.470 59.828 56.287 0.118 0.000 0.929 114 K CB 0.365 32.924 32.500 0.100 0.000 0.713 114 K HN -0.240 7.959 8.250 0.034 0.072 0.439 115 V N -4.157 115.820 119.914 0.104 0.000 2.914 115 V HA 0.617 nan 4.120 nan 0.000 0.314 115 V C -1.391 174.693 176.094 -0.016 0.000 1.084 115 V CA -1.446 60.814 62.300 -0.066 0.000 0.963 115 V CB 3.692 35.348 31.823 -0.278 0.000 1.025 115 V HN -0.151 8.098 8.190 0.099 0.000 0.432 116 V N 2.815 122.672 119.914 -0.095 0.000 2.443 116 V HA 0.699 nan 4.120 nan 0.000 0.293 116 V C -1.864 174.263 176.094 0.054 0.000 1.021 116 V CA -1.175 61.104 62.300 -0.034 0.000 0.848 116 V CB 1.747 33.487 31.823 -0.139 0.000 0.998 116 V HN 0.798 8.765 8.190 -0.198 0.104 0.424 117 F N 10.105 130.022 119.950 -0.055 0.000 2.347 117 F HA 0.817 nan 4.527 nan 0.000 0.366 117 F C -2.685 173.162 175.800 0.077 0.000 1.107 117 F CA -3.261 54.755 58.000 0.027 0.000 1.058 117 F CB 1.817 40.871 39.000 0.090 0.000 1.236 117 F HN 0.775 9.198 8.300 0.205 0.000 0.456 118 M N 6.384 126.240 119.600 0.427 0.000 2.724 118 M HA 0.763 nan 4.480 nan 0.000 0.310 118 M C -2.397 174.026 176.300 0.205 0.000 1.217 118 M CA -0.934 54.513 55.300 0.245 0.000 0.894 118 M CB 4.685 37.491 32.600 0.344 0.000 1.719 118 M HN 0.861 9.463 8.290 0.520 0.000 0.479 119 E N -0.661 119.544 120.200 0.007 0.000 2.343 119 E HA 0.557 nan 4.350 nan 0.000 0.278 119 E C -2.625 173.620 176.600 -0.591 0.000 0.910 119 E CA -1.113 55.154 56.400 -0.222 0.000 0.757 119 E CB 4.237 33.924 29.700 -0.021 0.000 1.218 119 E HN -0.129 8.240 8.360 0.016 0.000 0.435 120 N N 2.360 120.664 118.700 -0.660 0.000 3.106 120 N HA 0.227 nan 4.740 nan 0.000 0.253 120 N C -1.860 173.393 175.510 -0.428 0.000 1.506 120 N CA -0.836 51.767 53.050 -0.745 0.000 0.876 120 N CB 3.669 41.358 38.487 -1.330 0.000 1.452 120 N HN -0.031 7.991 8.380 -0.596 0.000 0.542 121 V N -4.091 115.668 119.914 -0.259 0.000 3.051 121 V HA 0.270 nan 4.120 nan 0.000 0.306 121 V C 0.814 176.871 176.094 -0.063 0.000 1.083 121 V CA -1.723 60.506 62.300 -0.118 0.000 1.104 121 V CB 0.445 32.250 31.823 -0.031 0.000 1.027 121 V HN 0.259 8.295 8.190 -0.256 0.000 0.483 122 K N 3.334 123.710 120.400 -0.041 0.000 2.218 122 K HA -0.484 nan 4.320 nan 0.000 0.205 122 K C 1.853 178.478 176.600 0.042 0.000 1.046 122 K CA 3.273 59.555 56.287 -0.009 0.000 0.933 122 K CB -0.297 32.201 32.500 -0.004 0.000 0.728 122 K HN -0.081 8.142 8.250 -0.045 0.000 0.454 123 N N -1.973 116.766 118.700 0.066 0.000 2.521 123 N HA -0.147 nan 4.740 nan 0.000 0.188 123 N C 0.858 176.454 175.510 0.144 0.000 1.146 123 N CA 1.211 54.318 53.050 0.095 0.000 0.893 123 N CB -0.361 38.185 38.487 0.098 0.000 0.975 123 N HN -0.292 8.091 8.380 0.053 0.029 0.451 124 F N 0.939 120.862 119.950 -0.044 0.000 2.325 124 F HA -0.264 nan 4.527 nan 0.000 0.299 124 F C -0.170 175.589 175.800 -0.069 0.000 1.090 124 F CA 2.760 60.684 58.000 -0.128 0.000 1.392 124 F CB 0.393 39.205 39.000 -0.314 0.000 1.053 124 F HN 0.060 8.301 8.300 0.193 0.175 0.521 125 A N -3.152 119.754 122.820 0.143 0.000 2.014 125 A HA -0.131 nan 4.320 nan 0.000 0.218 125 A C 0.250 177.845 177.584 0.018 0.000 1.163 125 A CA 2.449 54.537 52.037 0.085 0.000 0.652 125 A CB -0.762 18.285 19.000 0.079 0.000 0.808 125 A HN -0.609 7.608 8.150 0.152 0.024 0.449 126 S N -4.674 111.037 115.700 0.017 0.000 2.526 126 S HA 0.062 nan 4.470 nan 0.000 0.220 126 S C -0.273 174.311 174.600 -0.025 0.000 1.017 126 S CA -0.504 57.694 58.200 -0.004 0.000 0.930 126 S CB 1.103 64.307 63.200 0.008 0.000 0.856 126 S HN -0.770 7.456 8.310 0.044 0.110 0.497 127 H N 4.350 123.359 119.070 -0.101 0.000 3.073 127 H HA -0.261 nan 4.556 nan 0.000 0.340 127 H C -0.329 174.926 175.328 -0.122 0.000 1.054 127 H CA 2.325 58.311 56.048 -0.102 0.000 1.372 127 H CB 0.810 30.511 29.762 -0.102 0.000 1.314 127 H HN -0.622 7.697 8.280 0.066 0.000 0.603 128 D N 5.853 125.674 120.400 -0.964 0.000 2.706 128 D HA -0.442 nan 4.640 nan 0.000 0.230 128 D C -0.007 176.140 176.300 -0.254 0.000 1.184 128 D CA 1.403 55.055 54.000 -0.579 0.000 0.628 128 D CB -0.945 39.535 40.800 -0.533 0.000 1.019 128 D HN 0.705 8.261 8.370 -1.357 0.000 0.415 129 N N -4.124 114.466 118.700 -0.183 0.000 2.863 129 N HA -0.403 nan 4.740 nan 0.000 0.245 129 N C 0.008 175.476 175.510 -0.069 0.000 1.001 129 N CA 1.402 54.394 53.050 -0.098 0.000 0.901 129 N CB -0.652 37.791 38.487 -0.075 0.000 1.124 129 N HN -0.015 8.241 8.380 -0.196 0.006 0.582 130 G N -5.645 103.104 108.800 -0.084 0.000 2.184 130 G HA2 -0.416 nan 3.960 nan 0.000 0.206 130 G HA3 -0.416 nan 3.960 nan 0.000 0.206 130 G C -0.028 174.843 174.900 -0.050 0.000 0.995 130 G CA -0.018 45.051 45.100 -0.052 0.000 0.651 130 G HN 0.380 8.413 8.290 -0.125 0.182 0.511 131 N N 1.796 120.460 118.700 -0.061 0.000 2.084 131 N HA -0.262 nan 4.740 nan 0.000 0.190 131 N C 1.580 177.101 175.510 0.018 0.000 1.030 131 N CA 4.738 57.783 53.050 -0.007 0.000 0.849 131 N CB 0.046 38.536 38.487 0.005 0.000 1.012 131 N HN 0.021 8.169 8.380 -0.092 0.177 0.423 132 T N 1.154 115.648 114.554 -0.100 0.000 2.684 132 T HA -0.329 nan 4.350 nan 0.000 0.267 132 T C 1.896 176.435 174.700 -0.268 0.000 1.036 132 T CA 3.717 65.657 62.100 -0.267 0.000 1.148 132 T CB -0.647 67.734 68.868 -0.810 0.000 0.863 132 T HN -0.687 7.469 8.240 -0.140 0.000 0.436 133 L N 2.057 123.109 121.223 -0.285 0.000 2.093 133 L HA -0.265 nan 4.340 nan 0.000 0.208 133 L C 1.272 178.131 176.870 -0.018 0.000 1.085 133 L CA 2.917 57.720 54.840 -0.061 0.000 0.755 133 L CB -0.477 41.618 42.059 0.059 0.000 0.904 133 L HN -0.182 7.874 8.230 -0.289 0.000 0.435 134 E N 0.150 120.342 120.200 -0.013 0.000 2.072 134 E HA -0.364 nan 4.350 nan 0.000 0.191 134 E C 2.213 178.798 176.600 -0.025 0.000 0.985 134 E CA 3.718 60.114 56.400 -0.007 0.000 0.801 134 E CB 0.153 29.863 29.700 0.017 0.000 0.750 134 E HN -0.374 7.973 8.360 -0.021 0.000 0.452 135 V N 0.571 120.509 119.914 0.039 0.000 2.343 135 V HA -0.365 nan 4.120 nan 0.000 0.247 135 V C 2.224 178.304 176.094 -0.023 0.000 1.051 135 V CA 4.491 66.842 62.300 0.084 0.000 1.036 135 V CB -0.646 31.334 31.823 0.263 0.000 0.654 135 V HN 0.343 8.576 8.190 0.072 0.000 0.451 136 V N 0.251 120.051 119.914 -0.189 0.000 2.295 136 V HA -0.521 nan 4.120 nan 0.000 0.246 136 V C 1.482 177.253 176.094 -0.538 0.000 1.049 136 V CA 4.892 66.865 62.300 -0.546 0.000 1.024 136 V CB -0.870 30.557 31.823 -0.659 0.000 0.648 136 V HN 0.059 8.121 8.190 -0.108 0.063 0.447 137 K N -0.779 119.227 120.400 -0.656 0.000 2.032 137 K HA -0.469 nan 4.320 nan 0.000 0.209 137 K C 1.966 178.320 176.600 -0.411 0.000 1.048 137 K CA 3.786 59.503 56.287 -0.950 0.000 0.927 137 K CB -0.270 31.972 32.500 -0.430 0.000 0.712 137 K HN 0.474 8.295 8.250 -0.406 0.185 0.441 138 N N -1.105 117.486 118.700 -0.182 0.000 2.120 138 N HA -0.226 nan 4.740 nan 0.000 0.188 138 N C 2.573 178.075 175.510 -0.014 0.000 1.024 138 N CA 2.951 55.966 53.050 -0.058 0.000 0.852 138 N CB -0.554 37.927 38.487 -0.011 0.000 1.003 138 N HN 0.284 8.455 8.380 -0.163 0.112 0.424 139 T N 3.664 118.230 114.554 0.019 0.000 2.746 139 T HA -0.304 nan 4.350 nan 0.000 0.267 139 T C 1.959 176.707 174.700 0.080 0.000 1.039 139 T CA 4.280 66.443 62.100 0.105 0.000 1.142 139 T CB -0.273 68.762 68.868 0.279 0.000 0.866 139 T HN 0.099 8.335 8.240 -0.006 0.000 0.444 140 M N 0.845 120.465 119.600 0.032 0.000 2.099 140 M HA -0.312 nan 4.480 nan 0.000 0.262 140 M C 1.705 178.095 176.300 0.150 0.000 1.067 140 M CA 2.442 57.779 55.300 0.062 0.000 1.124 140 M CB -0.212 32.401 32.600 0.020 0.000 1.353 140 M HN -0.093 8.163 8.290 -0.057 0.000 0.410 141 N N -0.789 117.959 118.700 0.080 0.000 2.104 141 N HA -0.342 nan 4.740 nan 0.000 0.190 141 N C 2.658 178.232 175.510 0.108 0.000 1.024 141 N CA 2.879 55.996 53.050 0.112 0.000 0.853 141 N CB -0.501 38.023 38.487 0.063 0.000 1.008 141 N HN -0.006 8.360 8.380 -0.023 0.000 0.424 142 E N -0.433 119.815 120.200 0.080 0.000 2.333 142 E HA -0.250 nan 4.350 nan 0.000 0.198 142 E C 0.781 177.438 176.600 0.096 0.000 1.007 142 E CA 2.167 58.610 56.400 0.071 0.000 0.845 142 E CB -0.094 29.638 29.700 0.054 0.000 0.766 142 E HN 0.111 8.387 8.360 0.060 0.120 0.507 143 L N -3.051 118.265 121.223 0.156 0.000 2.628 143 L HA 0.062 nan 4.340 nan 0.000 0.229 143 L C -0.889 176.137 176.870 0.259 0.000 1.137 143 L CA -0.565 54.410 54.840 0.225 0.000 0.909 143 L CB 0.495 42.719 42.059 0.274 0.000 1.137 143 L HN -0.551 7.586 8.230 0.169 0.194 0.470 144 D N -2.782 117.712 120.400 0.156 0.000 2.846 144 D HA -0.360 nan 4.640 nan 0.000 0.231 144 D C -1.980 174.257 176.300 -0.105 0.000 1.102 144 D CA 1.371 55.380 54.000 0.015 0.000 0.744 144 D CB -1.105 39.656 40.800 -0.065 0.000 1.092 144 D HN -0.166 8.102 8.370 0.151 0.192 0.437 145 Y N -3.178 117.177 120.300 0.091 0.000 2.499 145 Y HA 0.527 nan 4.550 nan 0.000 0.347 145 Y C -0.766 175.238 175.900 0.173 0.000 0.987 145 Y CA -1.469 56.711 58.100 0.133 0.000 1.044 145 Y CB 3.840 42.378 38.460 0.130 0.000 1.245 145 Y HN -0.751 7.715 8.280 0.310 0.000 0.461 146 S N 2.149 118.072 115.700 0.372 0.000 2.641 146 S HA -0.020 nan 4.470 nan 0.000 0.261 146 S C -0.768 174.087 174.600 0.426 0.000 1.257 146 S CA -0.303 58.090 58.200 0.321 0.000 0.983 146 S CB 1.475 64.886 63.200 0.353 0.000 0.990 146 S HN 0.748 9.292 8.310 0.389 0.000 0.572 147 F N 0.517 120.511 119.950 0.074 0.000 3.164 147 F HA 0.093 nan 4.527 nan 0.000 0.375 147 F C -1.961 173.881 175.800 0.070 0.000 1.257 147 F CA 0.073 58.148 58.000 0.125 0.000 1.171 147 F CB 2.032 41.102 39.000 0.117 0.000 1.588 147 F HN 0.024 8.389 8.300 0.108 0.000 0.604 148 H N 7.756 126.766 119.070 -0.100 0.000 2.556 148 H HA 0.343 nan 4.556 nan 0.000 0.310 148 H C -2.114 173.169 175.328 -0.074 0.000 1.057 148 H CA -0.910 55.172 56.048 0.058 0.000 1.264 148 H CB 1.622 31.584 29.762 0.334 0.000 1.404 148 H HN 0.422 8.824 8.280 0.203 0.000 0.462 149 A N 3.595 126.393 122.820 -0.037 0.000 2.374 149 A HA 0.614 nan 4.320 nan 0.000 0.305 149 A C -2.128 175.393 177.584 -0.106 0.000 1.053 149 A CA -0.931 51.045 52.037 -0.102 0.000 0.726 149 A CB 2.649 21.444 19.000 -0.342 0.000 1.229 149 A HN 0.406 8.553 8.150 -0.005 0.000 0.431 150 K N 3.055 123.263 120.400 -0.320 0.000 2.551 150 K HA 0.224 nan 4.320 nan 0.000 0.269 150 K C -2.103 174.331 176.600 -0.277 0.000 0.949 150 K CA -0.904 55.109 56.287 -0.455 0.000 0.849 150 K CB 4.299 36.204 32.500 -0.990 0.000 1.411 150 K HN 0.336 8.456 8.250 -0.217 0.000 0.432 151 V N 3.552 123.379 119.914 -0.145 0.000 2.406 151 V HA 0.542 nan 4.120 nan 0.000 0.272 151 V C -0.794 175.319 176.094 0.033 0.000 1.043 151 V CA -0.270 62.009 62.300 -0.035 0.000 0.915 151 V CB -0.102 31.709 31.823 -0.020 0.000 0.988 151 V HN 0.218 8.327 8.190 -0.135 0.000 0.466 152 L N 8.360 129.696 121.223 0.189 0.000 2.346 152 L HA 0.370 nan 4.340 nan 0.000 0.274 152 L C -1.535 175.488 176.870 0.256 0.000 1.007 152 L CA -1.290 53.688 54.840 0.230 0.000 0.818 152 L CB 2.742 44.857 42.059 0.094 0.000 1.284 152 L HN 0.436 8.839 8.230 0.288 0.000 0.424 153 N N 1.260 120.106 118.700 0.244 0.000 2.421 153 N HA 0.267 nan 4.740 nan 0.000 0.285 153 N C 0.779 176.416 175.510 0.212 0.000 1.027 153 N CA -1.282 51.867 53.050 0.164 0.000 0.918 153 N CB 2.218 40.749 38.487 0.073 0.000 1.152 153 N HN 0.328 8.885 8.380 0.294 0.000 0.485 154 A N 6.158 129.071 122.820 0.155 0.000 1.903 154 A HA -0.335 nan 4.320 nan 0.000 0.219 154 A C 1.836 179.456 177.584 0.060 0.000 1.191 154 A CA 3.311 55.429 52.037 0.137 0.000 0.638 154 A CB -0.367 18.679 19.000 0.077 0.000 0.823 154 A HN 0.862 8.972 8.150 0.127 0.115 0.451 155 L N -5.604 115.607 121.223 -0.020 0.000 2.349 155 L HA -0.244 nan 4.340 nan 0.000 0.220 155 L C 1.450 178.162 176.870 -0.263 0.000 1.130 155 L CA 2.724 57.490 54.840 -0.123 0.000 0.791 155 L CB -0.778 41.226 42.059 -0.092 0.000 0.918 155 L HN -0.468 7.929 8.230 0.005 -0.164 0.444 156 D N -1.073 119.133 120.400 -0.323 0.000 2.349 156 D HA 0.059 nan 4.640 nan 0.000 0.215 156 D C 0.408 175.852 176.300 -1.426 0.000 1.016 156 D CA 2.625 56.189 54.000 -0.728 0.000 0.870 156 D CB 0.947 41.348 40.800 -0.665 0.000 0.917 156 D HN -0.042 8.068 8.370 -0.136 0.178 0.524 157 Y N -1.771 118.211 120.300 -0.530 0.000 2.696 157 Y HA 0.126 nan 4.550 nan 0.000 0.260 157 Y C -0.735 174.958 175.900 -0.345 0.000 1.165 157 Y CA -1.028 56.699 58.100 -0.620 0.000 1.189 157 Y CB -0.050 38.355 38.460 -0.092 0.000 1.180 157 Y HN 0.016 7.936 8.280 -0.290 0.186 0.538 158 G N -1.476 107.100 108.800 -0.372 0.000 2.157 158 G HA2 -0.390 nan 3.960 nan 0.000 0.239 158 G HA3 -0.390 nan 3.960 nan 0.000 0.239 158 G C -0.625 174.255 174.900 -0.033 0.000 0.982 158 G CA 0.354 45.429 45.100 -0.042 0.000 0.650 158 G HN -0.448 7.450 8.290 -0.558 0.057 0.527 159 I N 1.703 122.239 120.570 -0.057 0.000 2.389 159 I HA 0.365 nan 4.170 nan 0.000 0.288 159 I C -1.948 174.111 176.117 -0.096 0.000 0.999 159 I CA -4.251 57.020 61.300 -0.047 0.000 1.129 159 I CB 2.018 40.023 38.000 0.008 0.000 1.288 159 I HN -0.657 7.510 8.210 -0.072 0.000 0.444 160 P HA 0.046 nan 4.420 nan 0.000 0.252 160 P C -1.763 175.506 177.300 -0.051 0.000 1.694 160 P CA -0.292 62.734 63.100 -0.123 0.000 1.163 160 P CB -1.920 29.709 31.700 -0.117 0.000 1.934 161 Q N 1.315 121.091 119.800 -0.039 0.000 2.352 161 Q HA 0.251 nan 4.340 nan 0.000 0.270 161 Q C -2.984 173.010 176.000 -0.010 0.000 1.006 161 Q CA -0.652 55.143 55.803 -0.014 0.000 0.880 161 Q CB 4.454 33.190 28.738 -0.003 0.000 1.392 161 Q HN 0.258 8.463 8.270 -0.053 0.033 0.401 162 K N 5.756 126.147 120.400 -0.015 0.000 2.273 162 K HA 0.096 nan 4.320 nan 0.000 0.287 162 K C -1.185 175.417 176.600 0.004 0.000 1.089 162 K CA -0.049 56.231 56.287 -0.011 0.000 0.909 162 K CB 0.574 33.055 32.500 -0.031 0.000 1.123 162 K HN 0.481 8.716 8.250 -0.024 0.000 0.473 163 R N 8.051 128.568 120.500 0.027 0.000 2.631 163 R HA 0.219 nan 4.340 nan 0.000 0.289 163 R C -2.027 174.309 176.300 0.059 0.000 1.303 163 R CA 0.089 56.212 56.100 0.039 0.000 0.989 163 R CB 2.662 32.993 30.300 0.051 0.000 1.208 163 R HN 0.593 9.170 8.270 0.036 -0.285 0.461 164 E N 7.867 128.088 120.200 0.035 0.000 2.081 164 E HA 0.379 nan 4.350 nan 0.000 0.276 164 E C -1.311 175.281 176.600 -0.014 0.000 0.950 164 E CA -0.418 56.004 56.400 0.036 0.000 0.776 164 E CB 0.990 30.703 29.700 0.022 0.000 1.094 164 E HN 0.388 8.760 8.360 0.019 0.000 0.402 165 R N 2.276 122.750 120.500 -0.043 0.000 2.807 165 R HA 0.743 nan 4.340 nan 0.000 0.276 165 R C -1.970 174.051 176.300 -0.466 0.000 0.979 165 R CA -3.052 52.878 56.100 -0.283 0.000 0.928 165 R CB 3.697 33.752 30.300 -0.409 0.000 1.191 165 R HN 0.351 8.667 8.270 0.076 0.000 0.471 166 I N 1.596 121.871 120.570 -0.493 0.000 2.315 166 I HA 0.353 nan 4.170 nan 0.000 0.291 166 I C -1.990 173.808 176.117 -0.533 0.000 1.006 166 I CA -1.354 59.724 61.300 -0.370 0.000 1.265 166 I CB 1.691 39.597 38.000 -0.157 0.000 1.387 166 I HN 0.296 8.241 8.210 -0.441 0.000 0.475 167 Y N 7.988 128.323 120.300 0.057 0.000 2.331 167 Y HA 0.327 nan 4.550 nan 0.000 0.338 167 Y C -1.121 174.940 175.900 0.268 0.000 0.992 167 Y CA -1.911 56.343 58.100 0.256 0.000 1.121 167 Y CB 1.867 40.608 38.460 0.468 0.000 1.184 167 Y HN 0.423 8.729 8.280 0.043 0.000 0.469 168 M N 3.681 123.488 119.600 0.346 0.000 2.043 168 M HA 0.481 nan 4.480 nan 0.000 0.322 168 M C -1.448 174.967 176.300 0.193 0.000 0.962 168 M CA -0.550 54.841 55.300 0.152 0.000 0.927 168 M CB 1.613 34.321 32.600 0.181 0.000 1.466 168 M HN 0.403 8.932 8.290 0.399 0.000 0.412 169 I N 3.965 124.562 120.570 0.044 0.000 2.339 169 I HA 0.583 nan 4.170 nan 0.000 0.290 169 I C -1.528 174.468 176.117 -0.201 0.000 0.994 169 I CA -2.707 58.430 61.300 -0.273 0.000 1.191 169 I CB -0.193 37.296 38.000 -0.852 0.000 1.343 169 I HN 0.933 9.210 8.210 0.112 0.000 0.458 170 C N 6.853 126.039 119.300 -0.190 0.000 2.408 170 C HA 0.713 nan 4.460 nan 0.000 0.321 170 C C -1.119 173.828 174.990 -0.072 0.000 1.245 170 C CA -1.998 57.066 59.018 0.078 0.000 1.523 170 C CB 1.721 29.612 27.740 0.251 0.000 2.178 170 C HN 0.905 8.888 8.230 -0.234 0.106 0.488 171 F N 1.018 121.120 119.950 0.254 0.000 2.492 171 F HA 0.616 nan 4.527 nan 0.000 0.327 171 F C -0.805 175.054 175.800 0.099 0.000 1.079 171 F CA -1.610 56.482 58.000 0.154 0.000 0.967 171 F CB 3.311 42.337 39.000 0.045 0.000 1.169 171 F HN 0.313 8.922 8.300 0.514 0.000 0.472 172 R N 1.100 121.637 120.500 0.061 0.000 2.590 172 R HA -0.156 nan 4.340 nan 0.000 0.274 172 R C 1.771 178.003 176.300 -0.113 0.000 1.061 172 R CA 1.333 57.194 56.100 -0.397 0.000 1.081 172 R CB 0.662 30.747 30.300 -0.357 0.000 0.984 172 R HN 0.249 8.620 8.270 0.169 0.000 0.448 173 N N 5.249 123.863 118.700 -0.143 0.000 2.289 173 N HA -0.290 nan 4.740 nan 0.000 0.184 173 N C 2.064 177.553 175.510 -0.036 0.000 1.016 173 N CA 3.100 56.129 53.050 -0.035 0.000 0.872 173 N CB -0.348 38.124 38.487 -0.025 0.000 0.973 173 N HN 0.786 9.006 8.380 -0.266 0.000 0.433 174 D N 1.020 121.379 120.400 -0.068 0.000 2.133 174 D HA -0.266 nan 4.640 nan 0.000 0.192 174 D C 1.604 177.884 176.300 -0.035 0.000 1.001 174 D CA 2.568 56.538 54.000 -0.051 0.000 0.844 174 D CB -0.800 39.963 40.800 -0.062 0.000 0.944 174 D HN 0.125 8.387 8.370 -0.115 0.039 0.447 175 L N -3.877 117.330 121.223 -0.026 0.000 2.261 175 L HA -0.177 nan 4.340 nan 0.000 0.216 175 L C 0.409 177.256 176.870 -0.039 0.000 1.114 175 L CA 0.266 55.093 54.840 -0.022 0.000 0.777 175 L CB -0.007 42.060 42.059 0.014 0.000 0.910 175 L HN -0.589 7.615 8.230 -0.027 0.010 0.440 176 N N -1.783 116.902 118.700 -0.025 0.000 2.714 176 N HA -0.358 nan 4.740 nan 0.000 0.253 176 N C -0.972 174.508 175.510 -0.049 0.000 1.024 176 N CA 0.154 53.192 53.050 -0.021 0.000 0.726 176 N CB -0.196 38.279 38.487 -0.020 0.000 0.908 176 N HN -0.327 7.865 8.380 -0.012 0.180 0.542 177 I N 0.540 121.050 120.570 -0.099 0.000 2.322 177 I HA -0.029 nan 4.170 nan 0.000 0.292 177 I C -0.612 175.442 176.117 -0.105 0.000 1.060 177 I CA -0.863 60.289 61.300 -0.245 0.000 1.309 177 I CB -2.027 35.517 38.000 -0.759 0.000 1.415 177 I HN 0.312 8.487 8.210 -0.060 0.000 0.492 178 Q N 5.931 125.703 119.800 -0.047 0.000 2.189 178 Q HA 0.116 nan 4.340 nan 0.000 0.223 178 Q C -0.246 175.763 176.000 0.015 0.000 0.828 178 Q CA 0.353 56.174 55.803 0.029 0.000 0.967 178 Q CB 1.043 29.805 28.738 0.041 0.000 1.139 178 Q HN 0.469 8.707 8.270 -0.053 0.000 0.497 179 N N -2.028 116.644 118.700 -0.046 0.000 2.187 179 N HA -0.022 nan 4.740 nan 0.000 0.212 179 N C -1.080 174.362 175.510 -0.112 0.000 1.152 179 N CA -0.877 52.123 53.050 -0.084 0.000 0.872 179 N CB -0.137 38.267 38.487 -0.139 0.000 1.025 179 N HN -0.241 8.084 8.380 -0.092 0.000 0.514 180 F N 3.215 123.021 119.950 -0.240 0.000 2.563 180 F HA -0.133 nan 4.527 nan 0.000 0.363 180 F C -1.373 174.314 175.800 -0.190 0.000 1.123 180 F CA 1.129 58.962 58.000 -0.279 0.000 1.307 180 F CB 0.606 39.347 39.000 -0.432 0.000 1.115 180 F HN -0.677 7.608 8.300 -0.025 0.000 0.592 181 Q N 3.958 122.810 119.800 -1.581 0.000 2.472 181 Q HA 0.075 nan 4.340 nan 0.000 0.281 181 Q C -2.197 173.087 176.000 -1.193 0.000 0.997 181 Q CA -1.515 53.702 55.803 -0.977 0.000 0.828 181 Q CB 3.175 31.667 28.738 -0.409 0.000 1.443 181 Q HN 0.020 7.042 8.270 -2.081 0.000 0.390 182 F N 0.450 120.099 119.950 -0.502 0.000 2.389 182 F HA 0.247 nan 4.527 nan 0.000 0.337 182 F C -0.919 174.795 175.800 -0.143 0.000 1.112 182 F CA -1.693 56.158 58.000 -0.249 0.000 1.192 182 F CB 0.487 39.450 39.000 -0.062 0.000 1.185 182 F HN 0.125 8.415 8.300 -0.017 0.000 0.552 183 P HA -0.120 nan 4.420 nan 0.000 0.264 183 P C -1.612 175.831 177.300 0.239 0.000 1.183 183 P CA -0.152 63.025 63.100 0.128 0.000 0.763 183 P CB 0.424 32.203 31.700 0.132 0.000 0.807 184 K N 4.486 124.963 120.400 0.128 0.000 2.298 184 K HA 0.270 nan 4.320 nan 0.000 0.280 184 K C -2.056 174.590 176.600 0.078 0.000 1.032 184 K CA -1.907 54.433 56.287 0.087 0.000 0.958 184 K CB 0.593 33.104 32.500 0.019 0.000 0.978 184 K HN 0.149 8.433 8.250 0.057 0.000 0.472 185 P HA 0.269 nan 4.420 nan 0.000 0.273 185 P C -2.013 175.200 177.300 -0.146 0.000 1.250 185 P CA -0.065 62.800 63.100 -0.391 0.000 0.793 185 P CB 0.516 32.009 31.700 -0.345 0.000 1.011 186 F N -4.292 115.432 119.950 -0.377 0.000 2.693 186 F HA 0.220 nan 4.527 nan 0.000 0.309 186 F C -2.050 173.621 175.800 -0.217 0.000 1.129 186 F CA -1.853 55.996 58.000 -0.251 0.000 0.948 186 F CB 1.699 40.559 39.000 -0.234 0.000 1.315 186 F HN -0.201 7.551 8.300 -0.914 0.000 0.447 187 E N 1.452 121.696 120.200 0.073 0.000 2.529 187 E HA -0.135 nan 4.350 nan 0.000 0.259 187 E C -1.108 175.483 176.600 -0.015 0.000 0.966 187 E CA 0.008 56.410 56.400 0.003 0.000 0.937 187 E CB 0.878 30.603 29.700 0.041 0.000 0.923 187 E HN -0.035 8.407 8.360 0.136 0.000 0.468 188 L N 4.259 125.407 121.223 -0.125 0.000 2.360 188 L HA 0.008 nan 4.340 nan 0.000 0.276 188 L C -0.479 176.281 176.870 -0.183 0.000 1.121 188 L CA 0.683 55.393 54.840 -0.217 0.000 0.845 188 L CB 0.502 42.360 42.059 -0.335 0.000 1.143 188 L HN 0.198 8.356 8.230 -0.119 0.000 0.452 189 N N 2.451 121.050 118.700 -0.168 0.000 2.171 189 N HA 0.088 nan 4.740 nan 0.000 0.212 189 N C -1.612 173.825 175.510 -0.122 0.000 1.184 189 N CA -0.189 52.823 53.050 -0.065 0.000 0.888 189 N CB 1.706 40.211 38.487 0.030 0.000 1.038 189 N HN 0.485 8.782 8.380 -0.138 0.000 0.517 190 T N -0.372 113.946 114.554 -0.394 0.000 2.876 190 T HA 0.386 nan 4.350 nan 0.000 0.289 190 T C -1.704 172.598 174.700 -0.664 0.000 1.014 190 T CA -0.463 61.467 62.100 -0.282 0.000 0.986 190 T CB 2.479 71.268 68.868 -0.131 0.000 1.021 190 T HN -0.665 7.262 8.240 -0.522 0.000 0.458 191 F N 1.499 121.447 119.950 -0.002 0.000 2.691 191 F HA 0.556 nan 4.527 nan 0.000 0.334 191 F C 1.003 176.792 175.800 -0.018 0.000 1.107 191 F CA -1.674 56.323 58.000 -0.005 0.000 0.991 191 F CB 2.898 41.900 39.000 0.003 0.000 1.400 191 F HN 0.062 8.746 8.300 0.184 -0.274 0.503 192 V N 2.011 122.031 119.914 0.178 0.000 2.252 192 V HA -0.557 nan 4.120 nan 0.000 0.249 192 V C 1.856 177.964 176.094 0.024 0.000 1.056 192 V CA 4.905 67.226 62.300 0.035 0.000 1.022 192 V CB -1.111 30.703 31.823 -0.016 0.000 0.641 192 V HN 0.275 8.621 8.190 0.259 0.000 0.445 193 K N -1.690 118.750 120.400 0.068 0.000 2.293 193 K HA -0.402 nan 4.320 nan 0.000 0.204 193 K C 1.146 177.767 176.600 0.035 0.000 1.045 193 K CA 3.090 59.402 56.287 0.041 0.000 0.933 193 K CB -0.786 31.742 32.500 0.047 0.000 0.736 193 K HN 0.309 8.537 8.250 0.113 0.090 0.463 194 D N -1.191 119.246 120.400 0.061 0.000 2.194 194 D HA -0.090 nan 4.640 nan 0.000 0.204 194 D C 1.460 177.767 176.300 0.011 0.000 0.964 194 D CA 2.183 56.211 54.000 0.046 0.000 0.846 194 D CB 0.417 41.260 40.800 0.072 0.000 0.962 194 D HN -0.444 7.813 8.370 0.097 0.171 0.490 195 L N -2.807 118.412 121.223 -0.008 0.000 2.567 195 L HA 0.044 nan 4.340 nan 0.000 0.225 195 L C -0.076 176.768 176.870 -0.044 0.000 1.119 195 L CA 0.151 54.974 54.840 -0.030 0.000 0.871 195 L CB 0.525 42.556 42.059 -0.047 0.000 1.036 195 L HN -0.077 8.043 8.230 -0.004 0.107 0.459 196 L N -1.244 119.952 121.223 -0.045 0.000 2.490 196 L HA -0.161 nan 4.340 nan 0.000 0.274 196 L C 0.265 177.107 176.870 -0.046 0.000 1.201 196 L CA 0.448 55.255 54.840 -0.054 0.000 0.869 196 L CB -0.305 41.727 42.059 -0.046 0.000 1.123 196 L HN -0.831 7.326 8.230 -0.032 0.054 0.484 197 L N 4.756 125.942 121.223 -0.061 0.000 2.475 197 L HA 0.119 nan 4.340 nan 0.000 0.250 197 L C -1.418 175.421 176.870 -0.051 0.000 1.224 197 L CA -1.485 53.313 54.840 -0.070 0.000 0.821 197 L CB -0.856 41.129 42.059 -0.123 0.000 1.141 197 L HN 0.355 8.916 8.230 -0.067 -0.371 0.494 198 P HA 0.086 nan 4.420 nan 0.000 0.275 198 P C 0.044 177.327 177.300 -0.029 0.000 1.227 198 P CA -0.233 62.850 63.100 -0.028 0.000 0.781 198 P CB 0.648 32.335 31.700 -0.021 0.000 0.906 199 D N 3.259 123.648 120.400 -0.019 0.000 2.220 199 D HA -0.435 nan 4.640 nan 0.000 0.198 199 D C 2.142 178.435 176.300 -0.011 0.000 1.001 199 D CA 3.987 57.978 54.000 -0.016 0.000 0.875 199 D CB -0.581 40.216 40.800 -0.005 0.000 0.921 199 D HN 0.710 9.071 8.370 -0.014 0.000 0.454 200 S N -0.924 114.775 115.700 -0.002 0.000 2.370 200 S HA -0.270 nan 4.470 nan 0.000 0.226 200 S C 1.349 175.969 174.600 0.033 0.000 1.033 200 S CA 2.630 60.839 58.200 0.015 0.000 1.011 200 S CB -0.368 62.840 63.200 0.013 0.000 0.852 200 S HN 0.031 8.309 8.310 -0.005 0.029 0.457 201 E N -0.826 119.381 120.200 0.012 0.000 2.489 201 E HA 0.121 nan 4.350 nan 0.000 0.193 201 E C 0.206 176.831 176.600 0.043 0.000 1.057 201 E CA 0.910 57.336 56.400 0.043 0.000 0.866 201 E CB 0.267 29.947 29.700 -0.033 0.000 0.916 201 E HN -0.128 8.208 8.360 -0.013 0.016 0.500 202 V N -1.946 117.915 119.914 -0.088 0.000 3.330 202 V HA 0.099 nan 4.120 nan 0.000 0.309 202 V C 1.020 176.899 176.094 -0.359 0.000 1.481 202 V CA -0.049 62.070 62.300 -0.300 0.000 1.068 202 V CB -0.661 31.078 31.823 -0.138 0.000 0.935 202 V HN -0.208 7.769 8.190 -0.051 0.182 0.453 203 E N 2.403 122.512 120.200 -0.151 0.000 2.086 203 E HA -0.470 nan 4.350 nan 0.000 0.205 203 E C 1.736 178.308 176.600 -0.047 0.000 1.027 203 E CA 3.778 60.155 56.400 -0.040 0.000 0.830 203 E CB -0.462 29.277 29.700 0.064 0.000 0.751 203 E HN -0.334 7.996 8.360 -0.050 0.000 0.456 204 H N -5.039 114.077 119.070 0.078 0.000 2.557 204 H HA -0.159 nan 4.556 nan 0.000 0.287 204 H C 0.852 176.241 175.328 0.102 0.000 1.043 204 H CA 1.573 57.671 56.048 0.083 0.000 1.226 204 H CB -0.816 28.996 29.762 0.083 0.000 1.361 204 H HN 0.131 8.410 8.280 0.008 0.005 0.592 205 L N -2.965 118.193 121.223 -0.109 0.000 2.585 205 L HA 0.133 nan 4.340 nan 0.000 0.226 205 L C -0.423 176.503 176.870 0.093 0.000 1.113 205 L CA -0.074 54.796 54.840 0.051 0.000 0.876 205 L CB 0.721 42.808 42.059 0.047 0.000 1.072 205 L HN -0.378 7.506 8.230 -0.300 0.166 0.468 206 V N 0.465 120.414 119.914 0.057 0.000 2.585 206 V HA -0.114 nan 4.120 nan 0.000 0.296 206 V C -0.309 175.844 176.094 0.098 0.000 1.035 206 V CA 1.476 63.828 62.300 0.087 0.000 1.084 206 V CB -0.560 31.296 31.823 0.054 0.000 0.953 206 V HN -0.584 7.455 8.190 0.012 0.159 0.483 207 I N 9.053 129.702 120.570 0.133 0.000 2.418 207 I HA 0.128 nan 4.170 nan 0.000 0.287 207 I C -1.789 174.376 176.117 0.079 0.000 1.008 207 I CA -0.730 60.615 61.300 0.076 0.000 1.104 207 I CB 3.339 41.341 38.000 0.004 0.000 1.264 207 I HN 0.607 8.931 8.210 0.190 0.000 0.438 208 D N 8.241 128.666 120.400 0.041 0.000 2.485 208 D HA 0.073 nan 4.640 nan 0.000 0.229 208 D C -1.078 175.231 176.300 0.015 0.000 1.101 208 D CA -1.077 52.944 54.000 0.037 0.000 0.906 208 D CB 0.298 41.116 40.800 0.030 0.000 1.019 208 D HN 0.221 8.607 8.370 0.027 0.000 0.516 209 R N 3.883 124.392 120.500 0.015 0.000 2.294 209 R HA 0.250 nan 4.340 nan 0.000 0.319 209 R C 1.067 177.368 176.300 0.003 0.000 0.984 209 R CA -0.843 55.254 56.100 -0.006 0.000 0.861 209 R CB 1.609 31.892 30.300 -0.029 0.000 1.104 209 R HN 0.228 8.521 8.270 0.038 0.000 0.451 210 K N 3.949 124.348 120.400 -0.003 0.000 2.160 210 K HA -0.277 nan 4.320 nan 0.000 0.206 210 K C -0.038 176.561 176.600 -0.002 0.000 1.047 210 K CA 2.215 58.502 56.287 -0.001 0.000 0.930 210 K CB -0.124 32.374 32.500 -0.004 0.000 0.720 210 K HN 0.616 8.862 8.250 -0.007 0.000 0.450 211 D N -3.737 116.660 120.400 -0.005 0.000 2.352 211 D HA -0.068 nan 4.640 nan 0.000 0.236 211 D C -1.002 175.298 176.300 0.001 0.000 1.148 211 D CA -0.890 53.107 54.000 -0.005 0.000 0.844 211 D CB -1.483 39.311 40.800 -0.010 0.000 0.933 211 D HN -0.263 8.074 8.370 -0.009 0.027 0.507 212 L N 0.979 122.208 121.223 0.010 0.000 2.385 212 L HA 0.072 nan 4.340 nan 0.000 0.281 212 L C -0.859 176.013 176.870 0.004 0.000 1.106 212 L CA 0.335 55.187 54.840 0.020 0.000 0.856 212 L CB 0.344 42.423 42.059 0.034 0.000 1.186 212 L HN -0.556 7.586 8.230 0.009 0.092 0.453 213 V N 8.696 128.607 119.914 -0.005 0.000 2.311 213 V HA 0.219 nan 4.120 nan 0.000 0.275 213 V C -0.606 175.470 176.094 -0.030 0.000 1.022 213 V CA -1.544 60.746 62.300 -0.016 0.000 0.830 213 V CB 0.138 31.950 31.823 -0.018 0.000 1.012 213 V HN 0.789 8.978 8.190 -0.003 0.000 0.452 214 M N 8.614 128.197 119.600 -0.029 0.000 2.194 214 M HA 0.176 nan 4.480 nan 0.000 0.347 214 M C 0.415 176.691 176.300 -0.040 0.000 1.439 214 M CA -0.348 54.928 55.300 -0.040 0.000 1.131 214 M CB -1.296 31.284 32.600 -0.032 0.000 1.733 214 M HN 0.345 8.623 8.290 -0.020 0.000 0.467 215 T N 2.210 116.733 114.554 -0.053 0.000 3.014 215 T HA 0.147 nan 4.350 nan 0.000 0.250 215 T C 0.478 175.153 174.700 -0.042 0.000 1.060 215 T CA -0.135 61.938 62.100 -0.045 0.000 1.040 215 T CB 0.887 69.725 68.868 -0.051 0.000 0.971 215 T HN 0.433 8.631 8.240 -0.070 0.000 0.497 216 N N 0.212 118.883 118.700 -0.048 0.000 2.284 216 N HA 0.167 nan 4.740 nan 0.000 0.289 216 N C -2.026 173.462 175.510 -0.037 0.000 1.179 216 N CA -0.033 52.994 53.050 -0.039 0.000 0.774 216 N CB 3.116 41.578 38.487 -0.042 0.000 1.548 216 N HN -0.297 8.048 8.380 -0.058 0.000 0.473 217 Q N -0.164 119.620 119.800 -0.028 0.000 2.259 217 Q HA 0.135 nan 4.340 nan 0.000 0.249 217 Q C -0.669 175.317 176.000 -0.024 0.000 0.914 217 Q CA -0.387 55.401 55.803 -0.024 0.000 0.904 217 Q CB 0.496 29.222 28.738 -0.020 0.000 1.213 217 Q HN 0.042 8.297 8.270 -0.025 0.000 0.428 218 E N 2.038 122.224 120.200 -0.022 0.000 2.461 218 E HA -0.171 nan 4.350 nan 0.000 0.263 218 E C -0.895 175.692 176.600 -0.021 0.000 1.143 218 E CA 0.075 56.463 56.400 -0.019 0.000 0.994 218 E CB 0.669 30.360 29.700 -0.015 0.000 0.973 218 E HN 0.248 8.595 8.360 -0.021 0.000 0.457 219 I N -1.773 118.783 120.570 -0.023 0.000 2.693 219 I HA 0.385 nan 4.170 nan 0.000 0.303 219 I C -0.303 175.786 176.117 -0.046 0.000 1.025 219 I CA -1.473 59.806 61.300 -0.034 0.000 1.086 219 I CB 3.076 41.053 38.000 -0.039 0.000 1.268 219 I HN 0.140 8.339 8.210 -0.019 0.000 0.440 220 E N 0.457 120.625 120.200 -0.052 0.000 2.372 220 E HA -0.075 nan 4.350 nan 0.000 0.201 220 E C 0.133 176.679 176.600 -0.089 0.000 0.938 220 E CA 0.750 57.115 56.400 -0.060 0.000 0.944 220 E CB 0.579 30.253 29.700 -0.044 0.000 0.937 220 E HN 0.279 8.610 8.360 -0.048 0.000 0.495 221 Q N 0.586 120.329 119.800 -0.095 0.000 2.331 221 Q HA 0.184 nan 4.340 nan 0.000 0.257 221 Q C -0.367 175.515 176.000 -0.196 0.000 0.957 221 Q CA -1.249 54.479 55.803 -0.125 0.000 0.923 221 Q CB 0.358 29.045 28.738 -0.084 0.000 1.212 221 Q HN -0.319 7.906 8.270 -0.076 0.000 0.443 222 T N -0.093 114.254 114.554 -0.344 0.000 2.939 222 T HA 0.031 nan 4.350 nan 0.000 0.319 222 T C -0.178 174.249 174.700 -0.455 0.000 1.082 222 T CA 0.090 61.776 62.100 -0.690 0.000 1.133 222 T CB 0.247 68.278 68.868 -1.396 0.000 1.019 222 T HN 0.309 8.360 8.240 -0.314 0.000 0.548 223 T N 2.410 116.776 114.554 -0.314 0.000 2.956 223 T HA 0.351 nan 4.350 nan 0.000 0.312 223 T C -1.783 173.121 174.700 0.340 0.000 1.151 223 T CA -1.806 60.322 62.100 0.047 0.000 1.024 223 T CB 1.504 70.383 68.868 0.018 0.000 1.140 223 T HN -0.095 7.896 8.240 -0.415 0.000 0.473 224 P HA 0.178 nan 4.420 nan 0.000 0.218 224 P C -2.109 175.253 177.300 0.103 0.000 1.793 224 P CA -0.540 62.689 63.100 0.215 0.000 0.941 224 P CB -1.602 30.153 31.700 0.091 0.000 1.919 225 K N -2.285 118.187 120.400 0.120 0.000 2.597 225 K HA 0.138 nan 4.320 nan 0.000 0.282 225 K C -1.799 174.846 176.600 0.076 0.000 0.975 225 K CA -1.479 54.849 56.287 0.068 0.000 0.867 225 K CB 1.724 34.254 32.500 0.050 0.000 1.465 225 K HN -0.430 7.857 8.250 0.176 0.069 0.417 226 T N -2.954 111.626 114.554 0.042 0.000 2.737 226 T HA 0.226 nan 4.350 nan 0.000 0.296 226 T C -0.126 174.647 174.700 0.121 0.000 0.922 226 T CA -0.272 61.852 62.100 0.040 0.000 1.079 226 T CB -0.857 67.952 68.868 -0.097 0.000 0.892 226 T HN 0.004 8.258 8.240 0.022 0.000 0.514 227 V N 0.567 120.579 119.914 0.163 0.000 2.328 227 V HA 0.367 nan 4.120 nan 0.000 0.278 227 V C -0.803 175.387 176.094 0.160 0.000 1.021 227 V CA -2.440 59.938 62.300 0.130 0.000 0.838 227 V CB 0.570 32.434 31.823 0.067 0.000 0.999 227 V HN 0.284 8.575 8.190 0.168 0.000 0.447 228 R N 7.332 127.896 120.500 0.107 0.000 2.401 228 R HA 0.080 nan 4.340 nan 0.000 0.299 228 R C -0.790 175.413 176.300 -0.162 0.000 1.064 228 R CA 0.973 56.986 56.100 -0.144 0.000 1.000 228 R CB 0.539 30.747 30.300 -0.154 0.000 0.973 228 R HN 0.466 8.798 8.270 0.104 0.000 0.438 229 L N 4.608 125.682 121.223 -0.248 0.000 2.425 229 L HA 0.307 nan 4.340 nan 0.000 0.215 229 L C -0.989 175.783 176.870 -0.163 0.000 1.065 229 L CA -0.068 54.677 54.840 -0.158 0.000 0.842 229 L CB 1.470 43.451 42.059 -0.130 0.000 1.033 229 L HN 0.929 8.799 8.230 -0.401 0.120 0.474 230 G N -5.367 103.291 108.800 -0.236 0.000 2.495 230 G HA2 0.517 nan 3.960 nan 0.000 0.294 230 G HA3 0.517 nan 3.960 nan 0.000 0.294 230 G C -3.281 171.505 174.900 -0.190 0.000 1.397 230 G CA 0.436 45.435 45.100 -0.169 0.000 0.790 230 G HN -0.562 7.512 8.290 -0.360 0.000 0.486 231 I N -6.200 114.309 120.570 -0.102 0.000 3.239 231 I HA 1.117 nan 4.170 nan 0.000 0.314 231 I C -2.456 173.664 176.117 0.006 0.000 1.126 231 I CA -2.830 58.434 61.300 -0.060 0.000 0.973 231 I CB 4.030 42.002 38.000 -0.046 0.000 1.252 231 I HN 0.286 8.452 8.210 -0.073 0.000 0.463 232 V N -0.535 119.406 119.914 0.044 0.000 3.102 232 V HA 0.462 nan 4.120 nan 0.000 0.312 232 V C -0.362 175.739 176.094 0.011 0.000 1.135 232 V CA -2.850 59.476 62.300 0.043 0.000 1.022 232 V CB 3.753 35.622 31.823 0.078 0.000 1.056 232 V HN 0.389 8.607 8.190 0.047 0.000 0.436 233 G N 3.798 112.594 108.800 -0.006 0.000 2.672 233 G HA2 -0.425 nan 3.960 nan 0.000 0.324 233 G HA3 -0.425 nan 3.960 nan 0.000 0.324 233 G C 0.394 175.290 174.900 -0.006 0.000 1.286 233 G CA 2.042 47.136 45.100 -0.011 0.000 1.004 233 G HN -0.286 8.265 8.290 -0.008 -0.265 0.548 234 K N 3.931 124.329 120.400 -0.004 0.000 2.305 234 K HA 0.009 nan 4.320 nan 0.000 0.199 234 K C 0.553 177.154 176.600 0.001 0.000 1.047 234 K CA -0.141 56.145 56.287 -0.002 0.000 0.976 234 K CB 0.718 33.218 32.500 -0.001 0.000 0.765 234 K HN 0.267 8.513 8.250 -0.005 0.000 0.474 235 G N -1.060 107.743 108.800 0.006 0.000 2.130 235 G HA2 -0.269 nan 3.960 nan 0.000 0.216 235 G HA3 -0.269 nan 3.960 nan 0.000 0.216 235 G C -0.574 174.338 174.900 0.020 0.000 0.999 235 G CA -0.257 44.848 45.100 0.008 0.000 0.686 235 G HN -0.348 8.018 8.290 0.009 -0.070 0.515 236 G N -2.312 106.503 108.800 0.026 0.000 2.535 236 G HA2 0.083 nan 3.960 nan 0.000 0.282 236 G HA3 0.083 nan 3.960 nan 0.000 0.282 236 G C -1.706 173.226 174.900 0.054 0.000 1.350 236 G CA -1.476 43.644 45.100 0.033 0.000 1.039 236 G HN -0.176 8.443 8.290 0.021 -0.317 0.509 237 Q N 0.056 119.889 119.800 0.055 0.000 2.283 237 Q HA -0.265 nan 4.340 nan 0.000 0.301 237 Q C 0.741 176.793 176.000 0.088 0.000 1.063 237 Q CA 2.100 57.946 55.803 0.072 0.000 0.952 237 Q CB 0.007 28.780 28.738 0.059 0.000 1.166 237 Q HN 0.226 8.522 8.270 0.044 0.000 0.381 238 G N 3.260 112.137 108.800 0.127 0.000 2.162 238 G HA2 -0.311 nan 3.960 nan 0.000 0.260 238 G HA3 -0.311 nan 3.960 nan 0.000 0.260 238 G C -0.059 174.998 174.900 0.262 0.000 0.976 238 G CA 0.585 45.793 45.100 0.179 0.000 0.655 238 G HN 0.478 8.849 8.290 0.135 0.000 0.533 239 E N -1.493 118.827 120.200 0.200 0.000 2.734 239 E HA 0.143 nan 4.350 nan 0.000 0.211 239 E C -2.063 174.630 176.600 0.156 0.000 0.991 239 E CA -1.166 55.356 56.400 0.202 0.000 1.065 239 E CB 0.851 30.596 29.700 0.076 0.000 1.047 239 E HN 0.127 8.508 8.360 0.141 0.063 0.470 240 R N -3.716 116.835 120.500 0.085 0.000 2.750 240 R HA 0.847 nan 4.340 nan 0.000 0.281 240 R C -1.966 174.037 176.300 -0.495 0.000 0.972 240 R CA -1.736 54.252 56.100 -0.186 0.000 0.912 240 R CB 3.563 33.738 30.300 -0.208 0.000 1.187 240 R HN -0.637 7.665 8.270 0.155 0.061 0.464 241 I N 0.326 120.468 120.570 -0.713 0.000 2.562 241 I HA 0.704 nan 4.170 nan 0.000 0.301 241 I C -1.419 174.063 176.117 -1.059 0.000 1.003 241 I CA -1.384 59.443 61.300 -0.788 0.000 1.127 241 I CB 2.817 40.546 38.000 -0.453 0.000 1.304 241 I HN 0.930 8.680 8.210 -0.596 0.102 0.446 242 Y N 3.116 123.117 120.300 -0.499 0.000 2.602 242 Y HA 0.527 nan 4.550 nan 0.000 0.342 242 Y C -1.386 174.410 175.900 -0.174 0.000 1.029 242 Y CA -2.082 55.807 58.100 -0.352 0.000 1.080 242 Y CB 3.616 41.800 38.460 -0.460 0.000 1.284 242 Y HN 0.791 8.580 8.280 -0.646 0.103 0.485 243 S N -0.464 115.299 115.700 0.105 0.000 2.545 243 S HA 0.305 nan 4.470 nan 0.000 0.275 243 S C 1.304 176.032 174.600 0.214 0.000 1.299 243 S CA -1.291 56.976 58.200 0.111 0.000 1.048 243 S CB 1.223 64.460 63.200 0.061 0.000 0.938 243 S HN 0.211 8.598 8.310 0.128 0.000 0.496 244 T N 3.465 118.140 114.554 0.201 0.000 3.160 244 T HA 0.153 nan 4.350 nan 0.000 0.257 244 T C 1.472 176.245 174.700 0.121 0.000 1.147 244 T CA 1.345 63.559 62.100 0.191 0.000 1.064 244 T CB -0.513 68.423 68.868 0.113 0.000 0.949 244 T HN 0.816 9.143 8.240 0.144 0.000 0.526 245 R N 1.744 122.286 120.500 0.069 0.000 2.334 245 R HA 0.213 nan 4.340 nan 0.000 0.220 245 R C -0.405 175.876 176.300 -0.031 0.000 0.917 245 R CA -0.931 55.148 56.100 -0.034 0.000 1.073 245 R CB -0.173 30.070 30.300 -0.095 0.000 1.056 245 R HN 0.300 8.542 8.270 0.070 0.070 0.506 246 G N -3.451 105.427 108.800 0.129 0.000 3.119 246 G HA2 0.771 nan 3.960 nan 0.000 0.206 246 G HA3 0.771 nan 3.960 nan 0.000 0.206 246 G C -2.670 172.402 174.900 0.287 0.000 1.313 246 G CA -1.989 43.231 45.100 0.200 0.000 1.010 246 G HN -0.495 7.811 8.290 0.161 0.081 0.578 247 I N -5.531 115.163 120.570 0.207 0.000 2.676 247 I HA 0.593 nan 4.170 nan 0.000 0.309 247 I C -1.021 175.160 176.117 0.108 0.000 0.990 247 I CA -2.242 59.137 61.300 0.133 0.000 1.168 247 I CB 2.410 40.445 38.000 0.058 0.000 1.343 247 I HN -0.231 7.958 8.210 0.166 0.120 0.482 248 A N 2.117 124.987 122.820 0.083 0.000 2.425 248 A HA 0.225 nan 4.320 nan 0.000 0.249 248 A C -0.230 177.346 177.584 -0.014 0.000 1.084 248 A CA -0.631 51.477 52.037 0.119 0.000 0.781 248 A CB 0.718 19.740 19.000 0.037 0.000 1.019 248 A HN 0.084 8.159 8.150 0.043 0.101 0.490 249 I N -0.952 119.535 120.570 -0.139 0.000 3.004 249 I HA 0.081 nan 4.170 nan 0.000 0.287 249 I C 0.312 176.379 176.117 -0.084 0.000 1.144 249 I CA -0.986 60.161 61.300 -0.255 0.000 1.353 249 I CB 0.579 38.254 38.000 -0.541 0.000 1.417 249 I HN -0.082 8.089 8.210 -0.064 0.000 0.602 250 G N -0.580 108.185 108.800 -0.058 0.000 2.491 250 G HA2 0.048 nan 3.960 nan 0.000 0.242 250 G HA3 0.048 nan 3.960 nan 0.000 0.242 250 G C -0.793 174.118 174.900 0.019 0.000 1.266 250 G CA -0.327 44.770 45.100 -0.005 0.000 0.844 250 G HN -0.121 8.123 8.290 -0.076 0.000 0.571 251 L N 2.092 123.342 121.223 0.045 0.000 2.395 251 L HA 0.299 nan 4.340 nan 0.000 0.269 251 L C -0.300 176.609 176.870 0.065 0.000 1.133 251 L CA -0.903 53.977 54.840 0.067 0.000 0.812 251 L CB 0.088 42.205 42.059 0.096 0.000 1.125 251 L HN -0.537 7.904 8.230 0.045 -0.184 0.452 252 S N 1.554 117.292 115.700 0.062 0.000 2.671 252 S HA 0.326 nan 4.470 nan 0.000 0.299 252 S C -1.185 173.440 174.600 0.041 0.000 1.116 252 S CA -1.570 56.667 58.200 0.062 0.000 0.912 252 S CB 3.346 66.587 63.200 0.068 0.000 1.130 252 S HN -0.148 8.197 8.310 0.058 0.000 0.501 253 A N -0.698 122.135 122.820 0.023 0.000 2.014 253 A HA 0.129 nan 4.320 nan 0.000 0.210 253 A C -0.495 176.891 177.584 -0.330 0.000 1.188 253 A CA 2.007 53.953 52.037 -0.150 0.000 0.731 253 A CB 0.674 19.541 19.000 -0.223 0.000 0.858 253 A HN 0.454 8.653 8.150 0.081 0.000 0.464 254 Y N -3.126 117.191 120.300 0.028 0.000 2.531 254 Y HA 0.098 nan 4.550 nan 0.000 0.249 254 Y C 0.210 176.118 175.900 0.014 0.000 1.168 254 Y CA -1.859 56.252 58.100 0.019 0.000 1.226 254 Y CB -0.028 38.444 38.460 0.019 0.000 1.177 254 Y HN -0.525 7.888 8.280 0.220 0.000 0.527 255 G N 0.490 109.359 108.800 0.116 0.000 2.568 255 G HA2 -0.168 nan 3.960 nan 0.000 0.231 255 G HA3 -0.168 nan 3.960 nan 0.000 0.231 255 G C -1.343 173.587 174.900 0.049 0.000 1.261 255 G CA -0.046 45.100 45.100 0.076 0.000 0.855 255 G HN -0.435 7.836 8.290 0.088 0.071 0.576 256 G N -1.027 107.799 108.800 0.044 0.000 3.022 256 G HA2 0.400 nan 3.960 nan 0.000 0.284 256 G HA3 0.400 nan 3.960 nan 0.000 0.284 256 G C -1.428 173.484 174.900 0.021 0.000 1.375 256 G CA -0.902 44.213 45.100 0.024 0.000 0.902 256 G HN -0.015 8.305 8.290 0.051 0.000 0.538 257 G N -2.251 106.549 108.800 -0.001 0.000 2.525 257 G HA2 -0.204 nan 3.960 nan 0.000 0.685 257 G HA3 -0.204 nan 3.960 nan 0.000 0.685 257 G C -0.274 174.582 174.900 -0.073 0.000 1.290 257 G CA -0.467 44.625 45.100 -0.014 0.000 0.915 257 G HN -0.417 7.868 8.290 -0.009 0.000 0.548 258 I N -0.111 120.352 120.570 -0.179 0.000 2.676 258 I HA -0.164 nan 4.170 nan 0.000 0.259 258 I C -0.624 175.270 176.117 -0.372 0.000 1.194 258 I CA 0.202 61.298 61.300 -0.340 0.000 1.473 258 I CB 0.695 38.376 38.000 -0.532 0.000 1.096 258 I HN 0.190 8.297 8.210 -0.172 0.000 0.443 259 F N -1.536 118.400 119.950 -0.023 0.000 2.975 259 F HA 0.137 nan 4.527 nan 0.000 0.311 259 F C -1.323 174.437 175.800 -0.067 0.000 1.239 259 F CA -2.678 55.304 58.000 -0.030 0.000 1.282 259 F CB -0.900 38.104 39.000 0.007 0.000 1.071 259 F HN -0.655 7.591 8.300 -0.041 0.030 0.516 260 A N -0.610 122.220 122.820 0.017 0.000 2.598 260 A HA -0.331 nan 4.320 nan 0.000 0.239 260 A C 0.034 177.540 177.584 -0.130 0.000 1.032 260 A CA 1.369 53.376 52.037 -0.050 0.000 0.760 260 A CB -0.212 18.737 19.000 -0.085 0.000 0.946 260 A HN -0.510 7.541 8.150 -0.028 0.082 0.512 261 K N -2.581 117.789 120.400 -0.051 0.000 3.548 261 K HA -0.507 nan 4.320 nan 0.000 0.310 261 K C 0.814 177.401 176.600 -0.023 0.000 1.282 261 K CA 2.565 58.825 56.287 -0.044 0.000 1.008 261 K CB -1.728 30.725 32.500 -0.079 0.000 1.265 261 K HN 0.765 9.014 8.250 -0.002 0.000 0.430 262 T N -9.465 105.079 114.554 -0.017 0.000 2.989 262 T HA 0.272 nan 4.350 nan 0.000 0.250 262 T C -0.403 174.407 174.700 0.182 0.000 0.981 262 T CA -0.243 61.903 62.100 0.077 0.000 0.980 262 T CB 2.880 71.781 68.868 0.055 0.000 1.133 262 T HN -0.344 7.771 8.240 -0.028 0.109 0.489 263 G N 2.777 111.672 108.800 0.159 0.000 2.730 263 G HA2 -0.355 nan 3.960 nan 0.000 0.686 263 G HA3 -0.355 nan 3.960 nan 0.000 0.686 263 G C -1.997 172.818 174.900 -0.141 0.000 1.343 263 G CA -0.340 44.815 45.100 0.092 0.000 0.826 263 G HN -0.158 8.126 8.290 0.163 0.104 0.582 264 G N -2.259 106.108 108.800 -0.722 0.000 2.437 264 G HA2 0.848 nan 3.960 nan 0.000 0.319 264 G HA3 0.848 nan 3.960 nan 0.000 0.319 264 G C -2.128 172.306 174.900 -0.776 0.000 1.158 264 G CA -1.618 42.730 45.100 -1.254 0.000 0.899 264 G HN -0.123 7.838 8.290 -0.550 0.000 0.502 265 Y N -1.732 118.366 120.300 -0.336 0.000 2.504 265 Y HA 0.385 nan 4.550 nan 0.000 0.344 265 Y C -1.550 174.286 175.900 -0.106 0.000 1.023 265 Y CA -1.225 56.795 58.100 -0.134 0.000 1.020 265 Y CB 4.854 43.284 38.460 -0.050 0.000 1.282 265 Y HN 0.892 8.955 8.280 -0.192 0.102 0.454 266 L N 4.401 125.656 121.223 0.053 0.000 2.312 266 L HA 0.415 nan 4.340 nan 0.000 0.287 266 L C -2.041 174.864 176.870 0.059 0.000 1.091 266 L CA -0.266 54.591 54.840 0.029 0.000 0.846 266 L CB 0.183 42.240 42.059 -0.004 0.000 1.219 266 L HN -0.061 8.198 8.230 0.048 0.000 0.439 267 V N 5.958 125.903 119.914 0.052 0.000 2.378 267 V HA 0.260 nan 4.120 nan 0.000 0.288 267 V C -0.291 175.818 176.094 0.024 0.000 1.016 267 V CA -1.713 60.610 62.300 0.039 0.000 0.840 267 V CB 0.276 32.119 31.823 0.033 0.000 0.994 267 V HN 0.643 8.862 8.190 0.049 0.000 0.431 268 N N 8.987 127.697 118.700 0.017 0.000 2.714 268 N HA -0.394 nan 4.740 nan 0.000 0.252 268 N C 0.269 175.787 175.510 0.012 0.000 1.014 268 N CA 0.644 53.701 53.050 0.012 0.000 0.735 268 N CB -1.063 37.430 38.487 0.009 0.000 0.924 268 N HN 0.943 9.334 8.380 0.018 0.000 0.540 269 G N -6.608 102.199 108.800 0.012 0.000 2.234 269 G HA2 -0.502 nan 3.960 nan 0.000 0.260 269 G HA3 -0.502 nan 3.960 nan 0.000 0.260 269 G C -0.631 174.280 174.900 0.017 0.000 0.987 269 G CA 0.171 45.277 45.100 0.011 0.000 0.625 269 G HN 0.329 8.626 8.290 0.012 0.000 0.532 270 K N -0.519 119.895 120.400 0.024 0.000 2.139 270 K HA 0.313 nan 4.320 nan 0.000 0.243 270 K C -1.953 174.673 176.600 0.045 0.000 0.983 270 K CA -1.191 55.117 56.287 0.036 0.000 0.890 270 K CB 2.552 35.073 32.500 0.036 0.000 1.090 270 K HN -0.502 7.563 8.250 0.023 0.199 0.445 271 T N 1.427 116.023 114.554 0.070 0.000 2.847 271 T HA 0.687 nan 4.350 nan 0.000 0.291 271 T C -1.811 172.985 174.700 0.160 0.000 0.998 271 T CA -1.100 61.049 62.100 0.083 0.000 0.967 271 T CB 0.174 69.104 68.868 0.102 0.000 0.954 271 T HN 0.343 8.632 8.240 0.081 0.000 0.441 272 R N 4.247 124.822 120.500 0.125 0.000 2.795 272 R HA 0.910 nan 4.340 nan 0.000 0.268 272 R C -2.247 174.160 176.300 0.178 0.000 1.041 272 R CA -1.964 54.264 56.100 0.212 0.000 0.927 272 R CB 3.994 34.372 30.300 0.130 0.000 1.235 272 R HN 1.018 9.325 8.270 0.061 0.000 0.463 273 K N -0.996 119.573 120.400 0.281 0.000 2.168 273 K HA 0.348 nan 4.320 nan 0.000 0.239 273 K C -1.073 175.642 176.600 0.192 0.000 0.999 273 K CA -1.672 54.774 56.287 0.265 0.000 0.900 273 K CB 1.625 34.316 32.500 0.319 0.000 1.111 273 K HN -0.234 8.190 8.250 0.291 0.000 0.452 274 L N -1.578 119.745 121.223 0.166 0.000 2.453 274 L HA 0.147 nan 4.340 nan 0.000 0.261 274 L C -0.518 176.529 176.870 0.294 0.000 1.179 274 L CA -0.596 54.324 54.840 0.133 0.000 0.813 274 L CB 0.598 42.681 42.059 0.040 0.000 1.110 274 L HN 0.212 8.550 8.230 0.179 0.000 0.466 275 H N 3.503 122.659 119.070 0.143 0.000 2.482 275 H HA 0.207 nan 4.556 nan 0.000 0.344 275 H C -1.324 174.063 175.328 0.098 0.000 1.151 275 H CA -1.209 54.934 56.048 0.160 0.000 1.300 275 H CB 1.948 31.758 29.762 0.080 0.000 1.494 275 H HN -0.018 8.706 8.280 0.243 -0.298 0.542 276 P HA -0.291 nan 4.420 nan 0.000 0.218 276 P C 0.970 178.260 177.300 -0.017 0.000 1.146 276 P CA 2.994 65.946 63.100 -0.246 0.000 0.813 276 P CB 0.230 31.683 31.700 -0.412 0.000 0.778 277 R N -2.556 118.142 120.500 0.331 0.000 2.090 277 R HA -0.249 nan 4.340 nan 0.000 0.228 277 R C 1.921 178.226 176.300 0.008 0.000 1.110 277 R CA 3.076 59.291 56.100 0.192 0.000 0.973 277 R CB -0.270 30.159 30.300 0.215 0.000 0.869 277 R HN 0.262 8.958 8.270 0.786 0.046 0.440 278 E N 0.271 120.508 120.200 0.060 0.000 2.150 278 E HA -0.283 nan 4.350 nan 0.000 0.193 278 E C 2.384 178.904 176.600 -0.134 0.000 0.985 278 E CA 2.761 59.136 56.400 -0.042 0.000 0.814 278 E CB -0.314 29.373 29.700 -0.022 0.000 0.752 278 E HN -0.245 8.143 8.360 0.214 0.100 0.466 279 C N -0.724 118.470 119.300 -0.177 0.000 2.446 279 C HA -0.233 nan 4.460 nan 0.000 0.277 279 C C 1.925 176.508 174.990 -0.679 0.000 1.275 279 C CA 4.027 62.856 59.018 -0.315 0.000 1.727 279 C CB -1.879 25.736 27.740 -0.208 0.000 2.010 279 C HN -0.066 8.006 8.230 -0.086 0.106 0.486 280 A N -0.368 121.859 122.820 -0.987 0.000 1.908 280 A HA -0.385 nan 4.320 nan 0.000 0.218 280 A C 1.936 179.356 177.584 -0.273 0.000 1.181 280 A CA 3.315 54.801 52.037 -0.918 0.000 0.627 280 A CB -0.953 17.761 19.000 -0.476 0.000 0.818 280 A HN 0.003 7.592 8.150 -0.797 0.082 0.445 281 R N -2.585 117.808 120.500 -0.178 0.000 2.092 281 R HA -0.225 nan 4.340 nan 0.000 0.231 281 R C 3.094 179.357 176.300 -0.062 0.000 1.119 281 R CA 3.073 59.131 56.100 -0.071 0.000 0.970 281 R CB -0.132 30.132 30.300 -0.059 0.000 0.864 281 R HN -0.444 7.627 8.270 -0.203 0.077 0.440 282 V N 1.489 121.344 119.914 -0.100 0.000 2.970 282 V HA -0.252 nan 4.120 nan 0.000 0.260 282 V C 1.098 177.177 176.094 -0.024 0.000 1.100 282 V CA 3.353 65.612 62.300 -0.068 0.000 1.122 282 V CB -0.318 31.454 31.823 -0.086 0.000 0.721 282 V HN 0.007 8.026 8.190 -0.149 0.081 0.483 283 M N -4.468 115.127 119.600 -0.009 0.000 2.383 283 M HA 0.254 nan 4.480 nan 0.000 0.247 283 M C 0.047 176.443 176.300 0.159 0.000 1.117 283 M CA -1.757 53.612 55.300 0.115 0.000 0.995 283 M CB -0.742 31.986 32.600 0.214 0.000 1.480 283 M HN -0.316 7.775 8.290 -0.083 0.149 0.485 284 G N -2.150 106.694 108.800 0.074 0.000 2.160 284 G HA2 -0.438 nan 3.960 nan 0.000 0.251 284 G HA3 -0.438 nan 3.960 nan 0.000 0.251 284 G C -0.519 174.381 174.900 0.000 0.000 1.008 284 G CA 0.832 45.944 45.100 0.020 0.000 0.724 284 G HN -0.419 7.679 8.290 0.033 0.212 0.514 285 Y N 1.592 121.846 120.300 -0.077 0.000 2.309 285 Y HA 0.110 nan 4.550 nan 0.000 0.327 285 Y C -1.039 174.855 175.900 -0.011 0.000 1.172 285 Y CA -2.575 55.490 58.100 -0.058 0.000 1.280 285 Y CB 0.309 38.721 38.460 -0.081 0.000 1.234 285 Y HN 0.161 8.469 8.280 0.265 0.131 0.512 286 P HA 0.084 nan 4.420 nan 0.000 0.274 286 P C -0.330 177.067 177.300 0.160 0.000 1.231 286 P CA -0.784 62.383 63.100 0.112 0.000 0.790 286 P CB 1.016 32.769 31.700 0.089 0.000 0.951 287 D N 1.191 121.653 120.400 0.102 0.000 2.263 287 D HA -0.165 nan 4.640 nan 0.000 0.208 287 D C 0.742 177.106 176.300 0.106 0.000 0.971 287 D CA 2.329 56.386 54.000 0.096 0.000 0.867 287 D CB -0.666 40.165 40.800 0.051 0.000 0.929 287 D HN 0.371 8.783 8.370 0.070 0.000 0.492 288 S N -2.968 112.793 115.700 0.101 0.000 2.481 288 S HA -0.222 nan 4.470 nan 0.000 0.231 288 S C -0.132 174.517 174.600 0.081 0.000 0.996 288 S CA 0.703 58.943 58.200 0.068 0.000 0.942 288 S CB -0.109 63.116 63.200 0.041 0.000 0.768 288 S HN -0.349 7.985 8.310 0.095 0.032 0.520 289 Y N 4.619 124.958 120.300 0.066 0.000 2.496 289 Y HA -0.236 nan 4.550 nan 0.000 0.334 289 Y C -1.422 174.527 175.900 0.082 0.000 1.080 289 Y CA 0.664 58.818 58.100 0.090 0.000 1.355 289 Y CB 0.623 39.240 38.460 0.262 0.000 1.193 289 Y HN -0.387 7.917 8.280 0.313 0.164 0.523 290 K N 8.527 128.685 120.400 -0.404 0.000 2.349 290 K HA -0.000 nan 4.320 nan 0.000 0.289 290 K C -1.016 175.495 176.600 -0.149 0.000 1.064 290 K CA -0.142 56.003 56.287 -0.236 0.000 0.947 290 K CB -0.625 31.706 32.500 -0.281 0.000 1.007 290 K HN 0.228 8.418 8.250 -0.706 -0.363 0.478 291 V N -1.342 118.610 119.914 0.064 0.000 2.732 291 V HA 0.148 nan 4.120 nan 0.000 0.297 291 V C -0.039 176.074 176.094 0.033 0.000 1.060 291 V CA -1.929 60.450 62.300 0.132 0.000 1.038 291 V CB 0.826 32.788 31.823 0.232 0.000 1.003 291 V HN 0.108 8.352 8.190 0.090 0.000 0.481 292 H N 8.736 127.784 119.070 -0.037 0.000 2.897 292 H HA 0.029 nan 4.556 nan 0.000 0.347 292 H C -1.055 174.249 175.328 -0.040 0.000 1.068 292 H CA -0.591 55.436 56.048 -0.035 0.000 1.426 292 H CB 1.001 30.738 29.762 -0.041 0.000 1.410 292 H HN 0.373 8.730 8.280 0.128 0.000 0.597 293 P HA -0.120 nan 4.420 nan 0.000 0.222 293 P C -0.786 176.515 177.300 0.001 0.000 1.147 293 P CA 0.876 63.883 63.100 -0.156 0.000 0.790 293 P CB 0.612 32.181 31.700 -0.218 0.000 0.780 294 S N 0.174 116.004 115.700 0.217 0.000 2.411 294 S HA 0.176 nan 4.470 nan 0.000 0.294 294 S C 1.005 175.624 174.600 0.031 0.000 1.115 294 S CA -1.325 56.960 58.200 0.143 0.000 1.071 294 S CB 1.080 64.371 63.200 0.151 0.000 0.967 294 S HN -0.478 8.093 8.310 0.512 0.046 0.488 295 T N 5.623 120.145 114.554 -0.052 0.000 2.803 295 T HA -0.250 nan 4.350 nan 0.000 0.269 295 T C 1.957 176.577 174.700 -0.134 0.000 1.052 295 T CA 3.371 65.356 62.100 -0.192 0.000 1.136 295 T CB -0.534 68.241 68.868 -0.155 0.000 0.864 295 T HN 0.652 8.873 8.240 -0.031 0.000 0.467 296 S N 1.070 116.774 115.700 0.007 0.000 2.356 296 S HA -0.281 nan 4.470 nan 0.000 0.223 296 S C 1.960 176.521 174.600 -0.065 0.000 1.032 296 S CA 3.628 61.864 58.200 0.060 0.000 1.005 296 S CB -0.352 62.840 63.200 -0.013 0.000 0.867 296 S HN -0.077 8.224 8.310 -0.001 0.008 0.449 297 Q N 0.438 120.101 119.800 -0.227 0.000 2.172 297 Q HA -0.218 nan 4.340 nan 0.000 0.200 297 Q C 2.361 178.198 176.000 -0.272 0.000 0.964 297 Q CA 2.181 57.758 55.803 -0.377 0.000 0.855 297 Q CB -0.325 27.968 28.738 -0.742 0.000 0.918 297 Q HN -0.693 7.443 8.270 -0.224 0.000 0.444 298 A N 1.024 123.725 122.820 -0.199 0.000 1.865 298 A HA -0.294 nan 4.320 nan 0.000 0.217 298 A C 2.156 179.657 177.584 -0.138 0.000 1.191 298 A CA 3.333 55.249 52.037 -0.201 0.000 0.623 298 A CB -0.922 17.976 19.000 -0.170 0.000 0.826 298 A HN 0.337 8.300 8.150 -0.159 0.092 0.444 299 Y N -1.932 118.367 120.300 -0.003 0.000 2.165 299 Y HA -0.423 nan 4.550 nan 0.000 0.286 299 Y C 2.362 178.245 175.900 -0.029 0.000 1.155 299 Y CA 3.097 61.224 58.100 0.044 0.000 1.164 299 Y CB -0.643 37.827 38.460 0.016 0.000 0.978 299 Y HN 0.149 8.233 8.280 -0.148 0.107 0.513 300 K N -0.785 119.637 120.400 0.037 0.000 2.057 300 K HA -0.473 nan 4.320 nan 0.000 0.207 300 K C 2.259 178.790 176.600 -0.115 0.000 1.049 300 K CA 3.422 59.642 56.287 -0.111 0.000 0.931 300 K CB -0.266 32.093 32.500 -0.236 0.000 0.714 300 K HN -0.102 8.094 8.250 0.020 0.065 0.440 301 Q N -1.451 118.249 119.800 -0.167 0.000 2.050 301 Q HA -0.331 nan 4.340 nan 0.000 0.202 301 Q C 2.896 178.757 176.000 -0.232 0.000 0.980 301 Q CA 3.085 58.754 55.803 -0.225 0.000 0.840 301 Q CB 0.080 28.614 28.738 -0.340 0.000 0.898 301 Q HN 0.140 8.106 8.270 -0.187 0.192 0.424 302 F N -1.630 118.281 119.950 -0.065 0.000 2.186 302 F HA -0.300 nan 4.527 nan 0.000 0.299 302 F C 2.889 178.675 175.800 -0.023 0.000 1.090 302 F CA 2.063 60.008 58.000 -0.093 0.000 1.307 302 F CB 0.110 39.055 39.000 -0.092 0.000 1.019 302 F HN 0.453 8.502 8.300 -0.242 0.107 0.489 303 G N -1.507 107.390 108.800 0.162 0.000 2.443 303 G HA2 -0.344 nan 3.960 nan 0.000 0.219 303 G HA3 -0.344 nan 3.960 nan 0.000 0.219 303 G C 0.927 175.869 174.900 0.071 0.000 1.131 303 G CA 1.854 47.018 45.100 0.106 0.000 0.775 303 G HN 0.384 8.579 8.290 0.144 0.181 0.547 304 N N -1.213 117.516 118.700 0.047 0.000 2.415 304 N HA 0.008 nan 4.740 nan 0.000 0.176 304 N C 0.374 175.928 175.510 0.074 0.000 1.042 304 N CA 0.566 53.645 53.050 0.050 0.000 0.902 304 N CB 0.592 39.101 38.487 0.036 0.000 0.986 304 N HN -0.467 7.898 8.380 0.025 0.030 0.447 305 S N -2.313 113.448 115.700 0.101 0.000 2.618 305 S HA -0.072 nan 4.470 nan 0.000 0.254 305 S C -2.082 172.607 174.600 0.148 0.000 1.284 305 S CA 0.928 59.221 58.200 0.155 0.000 0.975 305 S CB 1.242 64.570 63.200 0.214 0.000 1.022 305 S HN -0.642 7.562 8.310 0.097 0.164 0.571 306 V N -2.806 117.215 119.914 0.178 0.000 3.001 306 V HA 0.260 nan 4.120 nan 0.000 0.314 306 V C -1.672 174.488 176.094 0.111 0.000 1.099 306 V CA -2.236 60.123 62.300 0.099 0.000 0.989 306 V CB 2.876 34.687 31.823 -0.021 0.000 1.040 306 V HN 0.049 8.392 8.190 0.255 0.000 0.434 307 V N 4.882 124.837 119.914 0.068 0.000 2.427 307 V HA 0.161 nan 4.120 nan 0.000 0.268 307 V C 1.427 177.483 176.094 -0.064 0.000 1.046 307 V CA 0.169 62.495 62.300 0.043 0.000 0.970 307 V CB -1.371 30.486 31.823 0.057 0.000 1.001 307 V HN 0.480 8.719 8.190 0.081 0.000 0.476 308 I N 8.138 128.628 120.570 -0.133 0.000 2.118 308 I HA -0.612 nan 4.170 nan 0.000 0.241 308 I C 1.573 177.559 176.117 -0.219 0.000 1.070 308 I CA 3.160 64.312 61.300 -0.246 0.000 1.327 308 I CB -1.095 36.697 38.000 -0.346 0.000 1.034 308 I HN 0.336 8.490 8.210 -0.094 0.000 0.405 309 N N -0.433 118.168 118.700 -0.165 0.000 2.049 309 N HA -0.435 nan 4.740 nan 0.000 0.198 309 N C 2.259 177.631 175.510 -0.229 0.000 1.030 309 N CA 3.334 56.264 53.050 -0.200 0.000 0.870 309 N CB -0.432 38.058 38.487 0.005 0.000 1.045 309 N HN 0.066 8.377 8.380 -0.115 0.000 0.434 310 V N 0.406 120.272 119.914 -0.080 0.000 2.282 310 V HA -0.321 nan 4.120 nan 0.000 0.249 310 V C 2.203 178.162 176.094 -0.226 0.000 1.057 310 V CA 3.779 65.985 62.300 -0.157 0.000 1.032 310 V CB -0.698 30.971 31.823 -0.256 0.000 0.645 310 V HN -0.501 7.660 8.190 -0.048 0.000 0.447 311 L N -1.714 119.372 121.223 -0.228 0.000 2.131 311 L HA -0.392 nan 4.340 nan 0.000 0.210 311 L C 2.150 178.958 176.870 -0.103 0.000 1.092 311 L CA 3.015 57.761 54.840 -0.157 0.000 0.759 311 L CB -0.742 41.119 42.059 -0.329 0.000 0.903 311 L HN -0.326 7.696 8.230 -0.224 0.074 0.435 312 Q N -0.306 119.356 119.800 -0.229 0.000 2.016 312 Q HA -0.387 nan 4.340 nan 0.000 0.200 312 Q C 2.547 178.462 176.000 -0.141 0.000 0.978 312 Q CA 3.791 59.454 55.803 -0.234 0.000 0.833 312 Q CB -0.066 28.430 28.738 -0.404 0.000 0.895 312 Q HN -0.157 7.794 8.270 -0.295 0.142 0.427 313 Y N -1.074 119.222 120.300 -0.008 0.000 2.165 313 Y HA -0.411 nan 4.550 nan 0.000 0.286 313 Y C 2.648 178.544 175.900 -0.007 0.000 1.155 313 Y CA 3.128 61.230 58.100 0.003 0.000 1.164 313 Y CB -0.206 38.258 38.460 0.007 0.000 0.978 313 Y HN -0.496 7.461 8.280 -0.538 0.000 0.513 314 I N -1.284 119.322 120.570 0.060 0.000 2.202 314 I HA -0.630 nan 4.170 nan 0.000 0.242 314 I C 1.672 177.743 176.117 -0.077 0.000 1.091 314 I CA 3.686 64.959 61.300 -0.045 0.000 1.368 314 I CB -0.374 37.558 38.000 -0.112 0.000 1.058 314 I HN -0.213 8.008 8.210 0.018 0.000 0.410 315 A N -0.204 122.592 122.820 -0.038 0.000 1.940 315 A HA -0.337 nan 4.320 nan 0.000 0.219 315 A C 1.807 179.402 177.584 0.019 0.000 1.176 315 A CA 3.100 55.114 52.037 -0.038 0.000 0.631 315 A CB -1.131 17.881 19.000 0.019 0.000 0.814 315 A HN 0.171 8.214 8.150 0.017 0.116 0.446 316 Y N -0.625 119.663 120.300 -0.020 0.000 2.181 316 Y HA -0.494 nan 4.550 nan 0.000 0.288 316 Y C 1.920 177.833 175.900 0.021 0.000 1.146 316 Y CA 4.390 62.495 58.100 0.008 0.000 1.164 316 Y CB 0.288 38.769 38.460 0.035 0.000 0.982 316 Y HN 0.469 8.673 8.280 0.199 0.195 0.515 317 N N -0.381 118.465 118.700 0.244 0.000 2.331 317 N HA -0.284 nan 4.740 nan 0.000 0.180 317 N C 2.115 177.759 175.510 0.223 0.000 1.019 317 N CA 2.911 56.064 53.050 0.171 0.000 0.881 317 N CB -0.606 37.900 38.487 0.031 0.000 0.972 317 N HN -0.329 8.122 8.380 0.243 0.075 0.435 318 I N 0.136 120.814 120.570 0.180 0.000 2.202 318 I HA -0.435 nan 4.170 nan 0.000 0.242 318 I C 1.439 177.627 176.117 0.119 0.000 1.091 318 I CA 4.516 65.908 61.300 0.154 0.000 1.368 318 I CB -0.305 37.600 38.000 -0.158 0.000 1.058 318 I HN 0.293 8.444 8.210 0.088 0.112 0.410 319 G N -1.067 107.730 108.800 -0.006 0.000 2.418 319 G HA2 -0.380 nan 3.960 nan 0.000 0.217 319 G HA3 -0.380 nan 3.960 nan 0.000 0.217 319 G C 1.157 176.009 174.900 -0.080 0.000 1.158 319 G CA 2.497 47.556 45.100 -0.068 0.000 0.771 319 G HN 0.037 8.304 8.290 -0.038 0.000 0.545 320 S N 2.406 118.040 115.700 -0.110 0.000 2.359 320 S HA -0.389 nan 4.470 nan 0.000 0.224 320 S C 2.137 176.742 174.600 0.008 0.000 1.035 320 S CA 4.077 62.240 58.200 -0.063 0.000 1.018 320 S CB -0.184 63.020 63.200 0.006 0.000 0.876 320 S HN 0.216 8.271 8.310 -0.117 0.185 0.448 321 S N 2.366 118.086 115.700 0.033 0.000 2.348 321 S HA -0.272 nan 4.470 nan 0.000 0.221 321 S C 2.392 176.980 174.600 -0.020 0.000 1.033 321 S CA 3.658 61.849 58.200 -0.015 0.000 1.010 321 S CB -0.015 63.134 63.200 -0.085 0.000 0.891 321 S HN -0.489 7.871 8.310 0.082 0.000 0.442 322 L N 0.496 121.726 121.223 0.011 0.000 2.081 322 L HA -0.366 nan 4.340 nan 0.000 0.212 322 L C 1.238 178.115 176.870 0.011 0.000 1.080 322 L CA 2.889 57.743 54.840 0.023 0.000 0.754 322 L CB -0.502 41.609 42.059 0.087 0.000 0.893 322 L HN 0.218 8.492 8.230 0.073 0.000 0.433 323 N N -3.832 114.880 118.700 0.021 0.000 2.459 323 N HA -0.078 nan 4.740 nan 0.000 0.181 323 N C 0.007 175.549 175.510 0.053 0.000 1.046 323 N CA 1.457 54.517 53.050 0.017 0.000 0.904 323 N CB 0.523 39.009 38.487 -0.001 0.000 0.964 323 N HN -0.241 8.040 8.380 0.018 0.110 0.444 324 F N 2.693 122.599 119.950 -0.074 0.000 2.509 324 F HA -0.104 nan 4.527 nan 0.000 0.350 324 F C -1.618 174.130 175.800 -0.088 0.000 1.220 324 F CA 0.037 57.994 58.000 -0.072 0.000 1.151 324 F CB -0.496 38.464 39.000 -0.066 0.000 1.379 324 F HN -0.760 7.498 8.300 0.179 0.149 0.610 325 K N 7.110 127.256 120.400 -0.424 0.000 3.084 325 K HA 0.345 nan 4.320 nan 0.000 0.172 325 K C -1.968 174.312 176.600 -0.534 0.000 1.078 325 K CA -2.150 53.889 56.287 -0.414 0.000 0.875 325 K CB -0.502 31.842 32.500 -0.259 0.000 1.064 325 K HN -0.174 7.867 8.250 -0.348 0.000 0.597 326 P HA 0.035 nan 4.420 nan 0.000 0.274 326 P C -0.352 176.707 177.300 -0.402 0.000 1.260 326 P CA -0.031 62.757 63.100 -0.520 0.000 0.793 326 P CB 0.571 31.954 31.700 -0.528 0.000 1.048 327 Y N 0.000 120.211 120.300 -0.149 0.000 2.660 327 Y HA 0.000 nan 4.550 nan 0.000 0.201 327 Y CA 0.000 58.043 58.100 -0.094 0.000 1.940 327 Y CB 0.000 38.420 38.460 -0.067 0.000 1.050 327 Y HN 0.000 8.277 8.280 -0.006 0.000 0.758