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 2fhs_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFLSGKRILV TGVASKLSIA YGIAQAMHRE GAELAFTYQN DKLKGRVEEF DATA SEQUENCE AAQLGSDIVL QCDVAEDASI DTMFAELGKV WPKFDGFVHS IGFAPGDQLD DATA SEQUENCE GDYVNAVTRE GFKIAHDISS YSFVAMAKAC RSMLNPGSAL LTLSYLGAER DATA SEQUENCE AIPNYNVMGL AKASLEANVR YMANAMGPEG VRVNAISAGP IRTLAASGIK DATA SEQUENCE DFRKMLAHCE AVTPIRRTVT IEDVGNSAAF LCSDLSAGIS GEVVHVDGGF DATA SEQUENCE SIAAMNEL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.839 174.900 -0.102 0.000 0.946 2 G CA 0.000 45.003 45.100 -0.162 0.000 0.502 3 F N -0.814 119.140 119.950 0.007 0.000 2.771 3 F HA 0.395 4.922 4.527 -0.000 0.000 0.299 3 F C 1.173 176.972 175.800 -0.001 0.000 1.177 3 F CA 0.105 58.112 58.000 0.011 0.000 1.450 3 F CB -0.194 38.826 39.000 0.034 0.000 1.114 3 F HN 0.151 nan 8.300 nan 0.000 0.587 4 L N -0.321 120.916 121.223 0.024 0.000 2.959 4 L HA 0.261 4.601 4.340 -0.000 0.000 0.259 4 L C 0.617 177.477 176.870 -0.016 0.000 1.185 4 L CA -0.248 54.617 54.840 0.043 0.000 0.998 4 L CB -0.079 41.976 42.059 -0.007 0.000 1.337 4 L HN -0.069 nan 8.230 nan 0.000 0.555 5 S N 0.833 116.517 115.700 -0.026 0.000 2.555 5 S HA 0.283 4.752 4.470 -0.000 0.000 0.293 5 S C 1.122 175.709 174.600 -0.023 0.000 1.248 5 S CA 0.988 59.168 58.200 -0.034 0.000 1.096 5 S CB 0.398 63.582 63.200 -0.026 0.000 0.881 5 S HN 0.666 nan 8.310 nan 0.000 0.498 6 G N 3.198 111.976 108.800 -0.037 0.000 2.211 6 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.201 6 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.201 6 G C -0.213 174.643 174.900 -0.073 0.000 0.997 6 G CA -0.574 44.499 45.100 -0.046 0.000 0.652 6 G HN 0.517 nan 8.290 nan 0.000 0.500 7 K N 0.852 121.209 120.400 -0.071 0.000 2.159 7 K HA 0.761 5.081 4.320 -0.000 0.000 0.266 7 K C 0.211 176.716 176.600 -0.158 0.000 0.975 7 K CA -0.091 56.139 56.287 -0.094 0.000 0.865 7 K CB 1.517 33.992 32.500 -0.041 0.000 1.087 7 K HN 0.638 nan 8.250 nan 0.000 0.446 8 R N 3.177 123.498 120.500 -0.299 0.000 2.265 8 R HA 0.449 4.788 4.340 -0.000 0.000 0.328 8 R C -0.174 175.968 176.300 -0.263 0.000 0.969 8 R CA -0.557 55.167 56.100 -0.626 0.000 0.832 8 R CB 0.056 29.393 30.300 -1.605 0.000 1.139 8 R HN 0.499 nan 8.270 nan 0.000 0.457 9 I N 4.205 124.793 120.570 0.028 0.000 2.410 9 I HA 0.296 4.465 4.170 -0.000 0.000 0.286 9 I C -0.257 176.059 176.117 0.332 0.000 1.009 9 I CA -1.627 59.815 61.300 0.236 0.000 1.111 9 I CB 1.153 39.233 38.000 0.134 0.000 1.262 9 I HN 0.603 nan 8.210 nan 0.000 0.443 10 L N 8.362 129.842 121.223 0.429 0.000 2.456 10 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 10 L C -0.402 176.548 176.870 0.133 0.000 1.189 10 L CA 0.540 55.505 54.840 0.208 0.000 0.846 10 L CB 0.891 43.073 42.059 0.205 0.000 1.111 10 L HN 0.339 nan 8.230 nan 0.000 0.475 11 V N 4.104 123.957 119.914 -0.102 0.000 2.569 11 V HA 0.489 4.609 4.120 -0.000 0.000 0.301 11 V C -0.044 176.038 176.094 -0.020 0.000 1.044 11 V CA -0.327 61.915 62.300 -0.096 0.000 0.874 11 V CB 1.802 33.426 31.823 -0.332 0.000 1.002 11 V HN 0.966 nan 8.190 nan 0.000 0.424 12 T N 0.243 114.838 114.554 0.068 0.000 2.944 12 T HA 0.658 5.008 4.350 -0.000 0.000 0.284 12 T C 1.101 175.841 174.700 0.067 0.000 1.010 12 T CA 0.102 62.235 62.100 0.056 0.000 1.025 12 T CB 1.635 70.514 68.868 0.018 0.000 1.079 12 T HN 1.884 nan 8.240 nan 0.000 0.516 13 G N 0.287 109.124 108.800 0.062 0.000 2.187 13 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.261 13 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.261 13 G C 0.126 175.083 174.900 0.095 0.000 1.000 13 G CA 0.097 45.231 45.100 0.057 0.000 0.718 13 G HN 1.163 nan 8.290 nan 0.000 0.519 14 V N -0.292 119.722 119.914 0.167 0.000 2.485 14 V HA 0.500 4.620 4.120 -0.000 0.000 0.287 14 V C 1.106 177.292 176.094 0.153 0.000 1.022 14 V CA 1.177 63.577 62.300 0.166 0.000 1.067 14 V CB 1.046 33.052 31.823 0.305 0.000 0.967 14 V HN 1.266 nan 8.190 nan 0.000 0.479 15 A N 3.577 126.434 122.820 0.061 0.000 2.736 15 A HA 0.601 4.921 4.320 -0.000 0.000 0.222 15 A C 0.294 177.944 177.584 0.110 0.000 1.267 15 A CA 0.487 52.618 52.037 0.156 0.000 1.026 15 A CB 0.659 19.722 19.000 0.106 0.000 1.281 15 A HN 0.800 nan 8.150 nan 0.000 0.577 16 S N -1.185 114.396 115.700 -0.199 0.000 2.580 16 S HA 0.348 4.817 4.470 -0.000 0.000 0.281 16 S C -0.005 174.278 174.600 -0.529 0.000 1.129 16 S CA -0.347 57.707 58.200 -0.242 0.000 0.862 16 S CB 1.178 64.333 63.200 -0.075 0.000 1.090 16 S HN 0.228 nan 8.310 nan 0.000 0.451 17 K N 1.753 121.794 120.400 -0.597 0.000 2.103 17 K HA 0.191 4.511 4.320 -0.000 0.000 0.204 17 K C 0.597 177.025 176.600 -0.288 0.000 1.052 17 K CA 0.682 56.487 56.287 -0.802 0.000 0.945 17 K CB -0.032 32.042 32.500 -0.709 0.000 0.722 17 K HN 0.548 nan 8.250 nan 0.000 0.443 18 L N 2.536 123.661 121.223 -0.162 0.000 2.387 18 L HA 0.065 4.405 4.340 -0.000 0.000 0.267 18 L C -0.733 176.114 176.870 -0.039 0.000 1.197 18 L CA -0.276 54.527 54.840 -0.062 0.000 1.070 18 L CB 0.087 42.117 42.059 -0.048 0.000 1.349 18 L HN 0.114 nan 8.230 nan 0.000 0.422 19 S N 0.952 116.649 115.700 -0.005 0.000 2.552 19 S HA 0.358 4.827 4.470 -0.000 0.000 0.272 19 S C 0.725 175.349 174.600 0.041 0.000 1.150 19 S CA -0.923 57.282 58.200 0.008 0.000 0.849 19 S CB 1.006 64.201 63.200 -0.010 0.000 1.113 19 S HN 0.290 nan 8.310 nan 0.000 0.458 20 I N 1.420 122.007 120.570 0.028 0.000 2.163 20 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 20 I C 2.898 179.042 176.117 0.045 0.000 1.085 20 I CA 1.942 63.263 61.300 0.034 0.000 1.347 20 I CB -0.741 37.273 38.000 0.024 0.000 1.044 20 I HN 0.893 nan 8.210 nan 0.000 0.408 21 A N -0.164 122.685 122.820 0.048 0.000 1.933 21 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 21 A C 2.274 179.900 177.584 0.069 0.000 1.175 21 A CA 1.442 53.514 52.037 0.059 0.000 0.628 21 A CB -0.954 18.085 19.000 0.066 0.000 0.814 21 A HN 0.511 nan 8.150 nan 0.000 0.444 22 Y N 0.713 120.982 120.300 -0.052 0.000 2.200 22 Y HA -0.013 4.537 4.550 -0.000 0.000 0.290 22 Y C 2.481 178.366 175.900 -0.025 0.000 1.137 22 Y CA 1.368 59.416 58.100 -0.087 0.000 1.163 22 Y CB -0.718 37.591 38.460 -0.251 0.000 0.988 22 Y HN 0.255 nan 8.280 nan 0.000 0.518 23 G N 0.362 109.197 108.800 0.058 0.000 2.475 23 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 23 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 23 G C 1.652 176.531 174.900 -0.036 0.000 1.125 23 G CA 1.458 46.568 45.100 0.016 0.000 0.755 23 G HN 0.507 nan 8.290 nan 0.000 0.565 24 I N 0.893 121.447 120.570 -0.026 0.000 2.235 24 I HA -0.042 4.128 4.170 -0.000 0.000 0.241 24 I C 3.293 179.389 176.117 -0.035 0.000 1.085 24 I CA 0.793 62.090 61.300 -0.004 0.000 1.378 24 I CB -0.333 37.682 38.000 0.025 0.000 1.076 24 I HN 0.220 nan 8.210 nan 0.000 0.415 25 A N 0.304 123.081 122.820 -0.072 0.000 1.873 25 A HA -0.347 3.973 4.320 -0.000 0.000 0.218 25 A C 2.293 179.811 177.584 -0.110 0.000 1.193 25 A CA 2.299 54.297 52.037 -0.064 0.000 0.629 25 A CB -0.986 18.035 19.000 0.035 0.000 0.826 25 A HN 0.524 nan 8.150 nan 0.000 0.447 26 Q N -0.806 118.803 119.800 -0.318 0.000 2.062 26 Q HA -0.222 4.118 4.340 -0.000 0.000 0.209 26 Q C 2.206 178.179 176.000 -0.045 0.000 0.996 26 Q CA 2.197 57.853 55.803 -0.244 0.000 0.859 26 Q CB -0.375 28.189 28.738 -0.289 0.000 0.920 26 Q HN 0.642 nan 8.270 nan 0.000 0.415 27 A N -0.080 122.719 122.820 -0.034 0.000 2.015 27 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 27 A C 1.963 179.536 177.584 -0.017 0.000 1.163 27 A CA 1.309 53.344 52.037 -0.003 0.000 0.646 27 A CB -0.367 18.651 19.000 0.031 0.000 0.806 27 A HN 0.466 nan 8.150 nan 0.000 0.448 28 M N -1.953 117.650 119.600 0.005 0.000 2.236 28 M HA -0.061 4.419 4.480 -0.000 0.000 0.266 28 M C 2.256 178.556 176.300 0.000 0.000 1.070 28 M CA 1.300 56.600 55.300 0.001 0.000 1.137 28 M CB -0.467 32.150 32.600 0.029 0.000 1.378 28 M HN 0.653 nan 8.290 nan 0.000 0.426 29 H N 0.780 119.829 119.070 -0.036 0.000 2.321 29 H HA -0.160 4.395 4.556 -0.000 0.000 0.300 29 H C 2.112 177.412 175.328 -0.047 0.000 1.087 29 H CA 1.838 57.878 56.048 -0.014 0.000 1.319 29 H CB -0.108 29.662 29.762 0.014 0.000 1.379 29 H HN 0.278 nan 8.280 nan 0.000 0.501 30 R N 0.434 120.958 120.500 0.039 0.000 2.139 30 R HA -0.109 4.231 4.340 -0.000 0.000 0.243 30 R C 1.137 177.329 176.300 -0.181 0.000 1.145 30 R CA 1.574 57.649 56.100 -0.042 0.000 0.976 30 R CB 0.122 30.411 30.300 -0.019 0.000 0.866 30 R HN 0.323 nan 8.270 nan 0.000 0.449 31 E N -0.759 119.289 120.200 -0.254 0.000 2.437 31 E HA 0.085 4.434 4.350 -0.000 0.000 0.189 31 E C 0.522 176.949 176.600 -0.289 0.000 1.054 31 E CA 0.617 56.768 56.400 -0.416 0.000 0.874 31 E CB 0.832 30.061 29.700 -0.785 0.000 1.011 31 E HN 0.582 nan 8.360 nan 0.000 0.474 32 G N 1.226 109.881 108.800 -0.241 0.000 2.149 32 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.235 32 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.235 32 G C 0.345 175.163 174.900 -0.137 0.000 1.018 32 G CA 0.208 45.188 45.100 -0.200 0.000 0.728 32 G HN 0.456 nan 8.290 nan 0.000 0.508 33 A N -0.335 122.416 122.820 -0.116 0.000 2.310 33 A HA 0.723 5.043 4.320 -0.000 0.000 0.299 33 A C 0.417 178.010 177.584 0.015 0.000 1.147 33 A CA -0.230 51.782 52.037 -0.041 0.000 0.818 33 A CB 0.754 19.747 19.000 -0.012 0.000 1.096 33 A HN 0.424 nan 8.150 nan 0.000 0.495 34 E N 1.356 121.589 120.200 0.054 0.000 2.331 34 E HA 0.505 4.855 4.350 -0.000 0.000 0.272 34 E C -1.108 175.677 176.600 0.307 0.000 1.036 34 E CA -0.117 56.396 56.400 0.188 0.000 0.864 34 E CB 0.660 30.485 29.700 0.209 0.000 1.035 34 E HN 0.593 nan 8.360 nan 0.000 0.408 35 L N 1.809 123.261 121.223 0.382 0.000 2.341 35 L HA 0.744 5.084 4.340 -0.000 0.000 0.267 35 L C -0.390 176.590 176.870 0.183 0.000 1.009 35 L CA -0.839 54.171 54.840 0.284 0.000 0.819 35 L CB 1.954 44.066 42.059 0.089 0.000 1.323 35 L HN 0.555 nan 8.230 nan 0.000 0.425 36 A N 1.217 123.977 122.820 -0.101 0.000 2.430 36 A HA 0.946 5.265 4.320 -0.000 0.000 0.300 36 A C -1.556 175.748 177.584 -0.466 0.000 1.124 36 A CA -0.363 51.486 52.037 -0.313 0.000 0.766 36 A CB 1.575 20.142 19.000 -0.723 0.000 1.328 36 A HN 0.473 nan 8.150 nan 0.000 0.424 37 F N -0.727 119.172 119.950 -0.085 0.000 2.626 37 F HA 0.676 5.203 4.527 -0.000 0.000 0.311 37 F C 0.579 176.362 175.800 -0.028 0.000 1.088 37 F CA -0.078 57.917 58.000 -0.009 0.000 0.949 37 F CB 2.678 41.707 39.000 0.048 0.000 1.322 37 F HN 0.711 nan 8.300 nan 0.000 0.461 38 T N -0.859 113.808 114.554 0.188 0.000 2.924 38 T HA 0.795 5.144 4.350 -0.000 0.000 0.291 38 T C -1.411 173.411 174.700 0.202 0.000 1.045 38 T CA -0.646 61.503 62.100 0.081 0.000 1.015 38 T CB 1.974 70.794 68.868 -0.081 0.000 1.103 38 T HN 0.645 nan 8.240 nan 0.000 0.496 39 Y N -0.354 119.943 120.300 -0.004 0.000 2.553 39 Y HA 0.673 5.223 4.550 -0.000 0.000 0.347 39 Y C 0.597 176.480 175.900 -0.028 0.000 1.019 39 Y CA -1.333 56.767 58.100 0.000 0.000 1.032 39 Y CB 0.982 39.442 38.460 0.001 0.000 1.284 39 Y HN 0.522 nan 8.280 nan 0.000 0.466 40 Q N 1.724 121.543 119.800 0.032 0.000 1.224 40 Q HA 0.004 4.344 4.340 -0.000 0.000 0.719 40 Q C -0.153 175.800 176.000 -0.078 0.000 0.890 40 Q CA 1.085 56.848 55.803 -0.066 0.000 0.894 40 Q CB -0.370 28.353 28.738 -0.025 0.000 1.169 40 Q HN 0.974 nan 8.270 nan 0.000 0.295 41 N N -0.072 118.643 118.700 0.024 0.000 2.354 41 N HA 0.060 4.800 4.740 -0.000 0.000 0.246 41 N C 0.550 176.171 175.510 0.184 0.000 1.285 41 N CA 0.909 53.983 53.050 0.040 0.000 0.925 41 N CB -0.172 38.325 38.487 0.015 0.000 1.174 41 N HN 0.327 nan 8.380 nan 0.000 0.478 42 D N -1.199 119.289 120.400 0.146 0.000 2.178 42 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 42 D C 1.580 177.947 176.300 0.111 0.000 0.980 42 D CA 1.994 56.121 54.000 0.211 0.000 0.842 42 D CB -0.903 39.956 40.800 0.098 0.000 0.948 42 D HN 0.845 nan 8.370 nan 0.000 0.472 43 K N -0.546 119.887 120.400 0.056 0.000 2.706 43 K HA 0.596 4.916 4.320 -0.000 0.000 0.217 43 K C 1.361 177.947 176.600 -0.024 0.000 1.019 43 K CA 0.264 56.550 56.287 -0.001 0.000 1.181 43 K CB -0.757 31.740 32.500 -0.005 0.000 0.940 43 K HN 0.533 nan 8.250 nan 0.000 0.491 44 L N -2.290 118.915 121.223 -0.030 0.000 3.076 44 L HA 0.150 4.490 4.340 -0.000 0.000 0.271 44 L C 2.785 179.466 176.870 -0.316 0.000 1.152 44 L CA 0.765 55.556 54.840 -0.082 0.000 0.996 44 L CB 0.716 42.813 42.059 0.064 0.000 1.453 44 L HN 0.240 nan 8.230 nan 0.000 0.571 45 K N 0.666 120.708 120.400 -0.596 0.000 2.228 45 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 45 K C 1.749 178.046 176.600 -0.504 0.000 1.045 45 K CA 1.755 57.483 56.287 -0.931 0.000 0.931 45 K CB -1.765 30.266 32.500 -0.782 0.000 0.727 45 K HN 0.513 nan 8.250 nan 0.000 0.458 46 G N 0.327 108.917 108.800 -0.349 0.000 2.666 46 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.215 46 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.215 46 G C 2.064 176.737 174.900 -0.380 0.000 1.294 46 G CA 2.726 47.647 45.100 -0.298 0.000 0.811 46 G HN 0.797 nan 8.290 nan 0.000 0.594 47 R N -0.223 120.033 120.500 -0.407 0.000 2.096 47 R HA -0.021 4.319 4.340 -0.000 0.000 0.240 47 R C 2.793 178.549 176.300 -0.908 0.000 1.139 47 R CA 2.159 57.849 56.100 -0.684 0.000 0.952 47 R CB -1.464 28.551 30.300 -0.475 0.000 0.854 47 R HN 0.355 nan 8.270 nan 0.000 0.436 48 V N 0.903 120.564 119.914 -0.421 0.000 2.287 48 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 48 V C 2.466 178.371 176.094 -0.315 0.000 1.053 48 V CA 2.350 64.541 62.300 -0.181 0.000 1.027 48 V CB -0.595 31.184 31.823 -0.073 0.000 0.646 48 V HN 0.687 nan 8.190 nan 0.000 0.447 49 E N -0.226 119.763 120.200 -0.351 0.000 2.118 49 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 49 E C 2.226 178.655 176.600 -0.286 0.000 0.992 49 E CA 1.511 57.736 56.400 -0.291 0.000 0.804 49 E CB -0.064 29.482 29.700 -0.256 0.000 0.741 49 E HN 0.721 nan 8.360 nan 0.000 0.458 50 E N -0.297 119.675 120.200 -0.380 0.000 2.047 50 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 50 E C 1.866 178.324 176.600 -0.236 0.000 0.987 50 E CA 1.035 57.230 56.400 -0.342 0.000 0.799 50 E CB -0.219 29.210 29.700 -0.452 0.000 0.752 50 E HN 0.311 nan 8.360 nan 0.000 0.449 51 F N 1.297 121.133 119.950 -0.191 0.000 2.095 51 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 51 F C 2.635 178.264 175.800 -0.285 0.000 1.104 51 F CA 0.529 58.441 58.000 -0.147 0.000 1.232 51 F CB -0.305 38.620 39.000 -0.125 0.000 0.987 51 F HN 0.068 nan 8.300 nan 0.000 0.475 52 A N 0.366 122.969 122.820 -0.363 0.000 1.877 52 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 52 A C 2.373 179.869 177.584 -0.147 0.000 1.186 52 A CA 1.801 53.522 52.037 -0.527 0.000 0.620 52 A CB -1.331 17.340 19.000 -0.549 0.000 0.822 52 A HN 0.340 nan 8.150 nan 0.000 0.443 53 A N -1.309 121.438 122.820 -0.122 0.000 1.892 53 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 53 A C 2.431 179.988 177.584 -0.046 0.000 1.188 53 A CA 3.028 55.027 52.037 -0.063 0.000 0.631 53 A CB -1.324 17.629 19.000 -0.079 0.000 0.822 53 A HN 0.977 nan 8.150 nan 0.000 0.447 54 Q N -0.736 119.038 119.800 -0.044 0.000 2.368 54 Q HA 0.174 4.514 4.340 -0.000 0.000 0.210 54 Q C 1.491 177.415 176.000 -0.127 0.000 0.982 54 Q CA 1.658 57.444 55.803 -0.029 0.000 0.884 54 Q CB -0.924 27.844 28.738 0.050 0.000 0.933 54 Q HN 0.727 nan 8.270 nan 0.000 0.460 55 L N -0.685 120.438 121.223 -0.167 0.000 3.141 55 L HA 0.497 4.837 4.340 -0.000 0.000 0.267 55 L C 1.112 177.906 176.870 -0.126 0.000 1.281 55 L CA -0.022 54.542 54.840 -0.460 0.000 1.037 55 L CB 0.299 42.225 42.059 -0.221 0.000 1.407 55 L HN 0.434 nan 8.230 nan 0.000 0.566 56 G N 0.047 108.863 108.800 0.027 0.000 2.246 56 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.273 56 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.273 56 G C 0.100 175.116 174.900 0.193 0.000 1.055 56 G CA 0.510 45.725 45.100 0.191 0.000 0.851 56 G HN 0.615 nan 8.290 nan 0.000 0.500 57 S N -0.078 115.711 115.700 0.148 0.000 2.594 57 S HA 0.667 5.137 4.470 -0.000 0.000 0.296 57 S C 0.752 175.393 174.600 0.069 0.000 1.124 57 S CA 0.227 58.524 58.200 0.162 0.000 1.011 57 S CB 1.065 64.463 63.200 0.329 0.000 1.016 57 S HN 0.437 nan 8.310 nan 0.000 0.485 58 D N 1.522 121.945 120.400 0.037 0.000 2.333 58 D HA -0.006 4.633 4.640 -0.000 0.000 0.208 58 D C 0.273 176.553 176.300 -0.033 0.000 0.984 58 D CA 0.275 54.270 54.000 -0.009 0.000 0.873 58 D CB -0.028 40.764 40.800 -0.013 0.000 0.935 58 D HN 0.594 nan 8.370 nan 0.000 0.521 59 I N 2.090 122.633 120.570 -0.046 0.000 2.311 59 I HA 0.128 4.298 4.170 -0.000 0.000 0.297 59 I C -0.509 175.599 176.117 -0.015 0.000 1.131 59 I CA -0.370 60.854 61.300 -0.126 0.000 1.289 59 I CB 0.868 38.642 38.000 -0.377 0.000 1.446 59 I HN -0.250 nan 8.210 nan 0.000 0.524 60 V N 7.730 127.644 119.914 -0.000 0.000 2.604 60 V HA 0.574 4.694 4.120 -0.000 0.000 0.305 60 V C -0.171 175.989 176.094 0.109 0.000 1.043 60 V CA -0.567 61.783 62.300 0.084 0.000 0.888 60 V CB 2.536 34.370 31.823 0.020 0.000 0.995 60 V HN 0.477 nan 8.190 nan 0.000 0.429 61 L N 3.887 125.212 121.223 0.171 0.000 2.505 61 L HA 0.476 4.816 4.340 -0.000 0.000 0.266 61 L C -0.466 176.296 176.870 -0.179 0.000 0.954 61 L CA -0.759 54.091 54.840 0.017 0.000 0.852 61 L CB 2.325 44.304 42.059 -0.134 0.000 1.282 61 L HN 0.816 nan 8.230 nan 0.000 0.403 62 Q N 1.998 121.512 119.800 -0.477 0.000 2.421 62 Q HA 0.514 4.854 4.340 -0.000 0.000 0.255 62 Q C -0.715 174.994 176.000 -0.484 0.000 1.013 62 Q CA -0.041 55.180 55.803 -0.971 0.000 0.895 62 Q CB 1.730 29.977 28.738 -0.818 0.000 1.271 62 Q HN 0.598 nan 8.270 nan 0.000 0.460 63 C N 2.190 121.231 119.300 -0.431 0.000 3.247 63 C HA 0.545 5.005 4.460 -0.000 0.000 0.375 63 C C -2.137 172.736 174.990 -0.196 0.000 1.102 63 C CA -0.416 58.445 59.018 -0.262 0.000 1.227 63 C CB 1.677 29.271 27.740 -0.243 0.000 1.586 63 C HN 1.080 nan 8.230 nan 0.000 0.544 64 D N 1.943 122.265 120.400 -0.130 0.000 2.336 64 D HA 0.354 4.994 4.640 -0.000 0.000 0.248 64 D C 0.880 177.160 176.300 -0.033 0.000 1.326 64 D CA -0.270 53.681 54.000 -0.082 0.000 0.973 64 D CB 1.414 42.168 40.800 -0.077 0.000 1.255 64 D HN 0.593 nan 8.370 nan 0.000 0.558 65 V N 2.159 122.067 119.914 -0.011 0.000 2.720 65 V HA -0.061 4.059 4.120 -0.000 0.000 0.256 65 V C 2.253 178.399 176.094 0.086 0.000 1.082 65 V CA 1.543 63.867 62.300 0.041 0.000 1.101 65 V CB -1.023 30.841 31.823 0.069 0.000 0.693 65 V HN 0.525 nan 8.190 nan 0.000 0.479 66 A N 0.994 123.856 122.820 0.069 0.000 1.971 66 A HA -0.073 4.247 4.320 -0.000 0.000 0.222 66 A C 1.507 179.142 177.584 0.086 0.000 1.182 66 A CA 2.270 54.357 52.037 0.084 0.000 0.649 66 A CB -0.907 18.123 19.000 0.049 0.000 0.818 66 A HN 1.156 nan 8.150 nan 0.000 0.458 67 E N 0.099 120.335 120.200 0.060 0.000 2.176 67 E HA 0.431 4.781 4.350 -0.000 0.000 0.267 67 E C 0.049 176.689 176.600 0.066 0.000 0.893 67 E CA -0.133 56.300 56.400 0.055 0.000 0.761 67 E CB 0.585 30.300 29.700 0.026 0.000 1.133 67 E HN 0.329 nan 8.360 nan 0.000 0.409 68 D N 1.574 122.026 120.400 0.087 0.000 2.104 68 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 68 D C 2.296 178.635 176.300 0.065 0.000 0.994 68 D CA 1.955 56.011 54.000 0.093 0.000 0.830 68 D CB -0.348 40.513 40.800 0.102 0.000 0.959 68 D HN 0.713 nan 8.370 nan 0.000 0.452 69 A N 1.087 123.935 122.820 0.047 0.000 1.882 69 A HA -0.318 4.002 4.320 -0.000 0.000 0.220 69 A C 2.370 179.966 177.584 0.020 0.000 1.253 69 A CA 3.265 55.320 52.037 0.031 0.000 0.664 69 A CB -1.270 17.741 19.000 0.019 0.000 0.838 69 A HN 0.292 nan 8.150 nan 0.000 0.460 70 S N -0.516 115.186 115.700 0.002 0.000 2.387 70 S HA -0.173 4.297 4.470 -0.000 0.000 0.230 70 S C 1.846 176.424 174.600 -0.037 0.000 1.035 70 S CA 1.729 59.910 58.200 -0.031 0.000 1.014 70 S CB -0.720 62.449 63.200 -0.051 0.000 0.836 70 S HN 0.466 nan 8.310 nan 0.000 0.466 71 I N 1.154 121.729 120.570 0.009 0.000 2.286 71 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 71 I C 2.266 178.473 176.117 0.150 0.000 1.104 71 I CA 1.199 62.528 61.300 0.047 0.000 1.397 71 I CB -0.446 37.621 38.000 0.110 0.000 1.072 71 I HN 0.242 nan 8.210 nan 0.000 0.417 72 D N 0.685 121.164 120.400 0.131 0.000 2.097 72 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 72 D C 2.197 178.563 176.300 0.109 0.000 0.989 72 D CA 1.658 55.746 54.000 0.147 0.000 0.827 72 D CB -0.377 40.477 40.800 0.091 0.000 0.966 72 D HN 0.231 nan 8.370 nan 0.000 0.456 73 T N 1.854 116.434 114.554 0.043 0.000 2.570 73 T HA -0.229 4.121 4.350 -0.000 0.000 0.266 73 T C 1.855 176.541 174.700 -0.023 0.000 1.071 73 T CA 1.415 63.518 62.100 0.005 0.000 1.172 73 T CB -0.325 68.529 68.868 -0.022 0.000 0.864 73 T HN 0.099 nan 8.240 nan 0.000 0.421 74 M N 0.049 119.594 119.600 -0.091 0.000 2.108 74 M HA -0.136 4.343 4.480 -0.000 0.000 0.257 74 M C 1.790 177.960 176.300 -0.218 0.000 1.071 74 M CA 1.935 57.105 55.300 -0.216 0.000 1.093 74 M CB -0.810 31.575 32.600 -0.359 0.000 1.345 74 M HN 0.283 nan 8.290 nan 0.000 0.403 75 F N -0.069 119.862 119.950 -0.032 0.000 2.416 75 F HA 0.082 4.609 4.527 -0.000 0.000 0.296 75 F C 2.521 178.334 175.800 0.022 0.000 1.099 75 F CA 1.009 59.011 58.000 0.004 0.000 1.427 75 F CB -1.014 38.013 39.000 0.045 0.000 1.079 75 F HN 0.231 nan 8.300 nan 0.000 0.536 76 A N 0.009 122.934 122.820 0.175 0.000 1.877 76 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 76 A C 2.162 179.784 177.584 0.063 0.000 1.186 76 A CA 1.811 53.912 52.037 0.108 0.000 0.620 76 A CB -0.763 18.280 19.000 0.071 0.000 0.822 76 A HN 0.378 nan 8.150 nan 0.000 0.443 77 E N -0.790 119.419 120.200 0.016 0.000 2.023 77 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 77 E C 1.937 178.511 176.600 -0.044 0.000 1.003 77 E CA 1.370 57.754 56.400 -0.026 0.000 0.809 77 E CB -0.332 29.330 29.700 -0.063 0.000 0.755 77 E HN 0.471 nan 8.360 nan 0.000 0.449 78 L N 0.906 122.082 121.223 -0.077 0.000 2.263 78 L HA -0.112 4.228 4.340 -0.000 0.000 0.216 78 L C 2.035 178.916 176.870 0.019 0.000 1.111 78 L CA 1.920 56.686 54.840 -0.124 0.000 0.773 78 L CB -0.606 41.337 42.059 -0.193 0.000 0.906 78 L HN 0.134 nan 8.230 nan 0.000 0.439 79 G N -1.042 107.822 108.800 0.106 0.000 2.432 79 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 79 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 79 G C 1.717 176.689 174.900 0.119 0.000 1.135 79 G CA 1.177 46.372 45.100 0.159 0.000 0.767 79 G HN 0.533 nan 8.290 nan 0.000 0.550 80 K N 0.499 120.935 120.400 0.060 0.000 1.991 80 K HA 0.030 4.350 4.320 -0.000 0.000 0.212 80 K C 2.641 179.275 176.600 0.057 0.000 1.049 80 K CA 2.010 58.324 56.287 0.045 0.000 0.932 80 K CB -1.180 31.326 32.500 0.011 0.000 0.717 80 K HN 0.382 nan 8.250 nan 0.000 0.441 81 V N -2.363 117.560 119.914 0.015 0.000 2.407 81 V HA 0.016 4.135 4.120 -0.000 0.000 0.245 81 V C 0.763 176.995 176.094 0.231 0.000 1.041 81 V CA 0.225 62.543 62.300 0.030 0.000 1.040 81 V CB -0.613 31.122 31.823 -0.147 0.000 0.671 81 V HN 0.631 nan 8.190 nan 0.000 0.455 82 W N 2.125 123.444 121.300 0.032 0.000 2.299 82 W HA 0.477 5.137 4.660 -0.000 0.000 0.319 82 W C -1.914 174.676 176.519 0.118 0.000 1.008 82 W CA -3.020 54.366 57.345 0.068 0.000 1.384 82 W CB 0.305 29.785 29.460 0.034 0.000 1.220 82 W HN 0.149 nan 8.180 nan 0.000 0.402 83 P HA -0.082 nan 4.420 nan 0.000 0.225 83 P C -0.109 177.329 177.300 0.230 0.000 1.156 83 P CA 1.187 64.418 63.100 0.218 0.000 0.787 83 P CB 1.004 32.790 31.700 0.144 0.000 0.802 84 K N -0.232 120.320 120.400 0.253 0.000 2.635 84 K HA 0.255 4.575 4.320 -0.000 0.000 0.266 84 K C -0.715 175.991 176.600 0.177 0.000 1.033 84 K CA -0.531 55.872 56.287 0.194 0.000 0.919 84 K CB 1.324 33.864 32.500 0.067 0.000 1.289 84 K HN -0.093 nan 8.250 nan 0.000 0.463 85 F N -0.165 119.775 119.950 -0.017 0.000 2.656 85 F HA 0.580 5.107 4.527 -0.000 0.000 0.394 85 F C 0.410 176.146 175.800 -0.107 0.000 1.168 85 F CA -0.836 57.070 58.000 -0.157 0.000 1.135 85 F CB 0.537 39.431 39.000 -0.175 0.000 1.480 85 F HN 0.233 nan 8.300 nan 0.000 0.500 86 D N -0.568 119.796 120.400 -0.060 0.000 2.479 86 D HA 0.418 5.058 4.640 -0.000 0.000 0.218 86 D C 0.475 176.728 176.300 -0.080 0.000 1.177 86 D CA 0.713 54.639 54.000 -0.123 0.000 0.830 86 D CB 0.862 41.610 40.800 -0.086 0.000 1.014 86 D HN 0.983 nan 8.370 nan 0.000 0.503 87 G N 1.314 110.107 108.800 -0.011 0.000 2.354 87 G HA2 0.187 4.147 3.960 -0.000 0.000 0.582 87 G HA3 0.187 4.147 3.960 -0.000 0.000 0.582 87 G C -1.315 173.882 174.900 0.495 0.000 1.316 87 G CA -0.875 44.275 45.100 0.083 0.000 0.995 87 G HN 0.119 nan 8.290 nan 0.000 0.573 88 F N -2.076 118.063 119.950 0.315 0.000 2.664 88 F HA 0.862 5.389 4.527 -0.000 0.000 0.317 88 F C -0.704 175.249 175.800 0.255 0.000 1.108 88 F CA -1.644 56.556 58.000 0.334 0.000 0.957 88 F CB 1.662 40.926 39.000 0.440 0.000 1.365 88 F HN 0.535 nan 8.300 nan 0.000 0.475 89 V N 1.909 122.098 119.914 0.459 0.000 2.357 89 V HA 0.234 4.354 4.120 -0.000 0.000 0.284 89 V C -0.655 175.691 176.094 0.421 0.000 1.018 89 V CA -0.496 61.982 62.300 0.296 0.000 0.841 89 V CB 0.933 32.846 31.823 0.151 0.000 0.991 89 V HN 0.897 nan 8.190 nan 0.000 0.437 90 H N 4.105 123.349 119.070 0.289 0.000 2.761 90 H HA 0.339 4.894 4.556 -0.000 0.000 0.284 90 H C -0.332 175.032 175.328 0.059 0.000 1.105 90 H CA 0.114 56.309 56.048 0.245 0.000 1.352 90 H CB 1.263 31.139 29.762 0.190 0.000 1.423 90 H HN 0.598 nan 8.280 nan 0.000 0.464 91 S N 7.432 123.039 115.700 -0.154 0.000 2.060 91 S HA 0.399 4.869 4.470 -0.000 0.000 0.156 91 S C -0.804 173.685 174.600 -0.185 0.000 1.690 91 S CA -0.624 57.508 58.200 -0.112 0.000 1.238 91 S CB -0.797 62.396 63.200 -0.012 0.000 1.150 91 S HN 0.607 nan 8.310 nan 0.000 0.437 92 I N 1.702 122.068 120.570 -0.341 0.000 2.607 92 I HA 0.724 4.893 4.170 -0.000 0.000 0.290 92 I C 0.034 176.122 176.117 -0.049 0.000 1.129 92 I CA -0.864 60.295 61.300 -0.236 0.000 1.042 92 I CB 2.383 40.153 38.000 -0.383 0.000 1.242 92 I HN 0.523 nan 8.210 nan 0.000 0.421 93 G N 5.041 113.872 108.800 0.052 0.000 2.717 93 G HA2 0.616 4.576 3.960 -0.000 0.000 0.300 93 G HA3 0.616 4.576 3.960 -0.000 0.000 0.300 93 G C -2.135 172.876 174.900 0.185 0.000 1.424 93 G CA -0.435 44.729 45.100 0.107 0.000 1.033 93 G HN 0.418 nan 8.290 nan 0.000 0.577 94 F N 1.734 121.672 119.950 -0.019 0.000 2.635 94 F HA 0.778 5.305 4.527 -0.000 0.000 0.314 94 F C -0.992 174.784 175.800 -0.039 0.000 1.119 94 F CA -0.566 57.419 58.000 -0.024 0.000 1.000 94 F CB 1.959 40.956 39.000 -0.004 0.000 1.278 94 F HN 1.002 nan 8.300 nan 0.000 0.446 95 A N 5.789 127.992 122.820 -1.029 0.000 2.374 95 A HA 0.805 5.125 4.320 -0.000 0.000 0.305 95 A C -2.959 173.888 177.584 -1.228 0.000 1.053 95 A CA -1.984 49.486 52.037 -0.944 0.000 0.726 95 A CB 1.072 19.795 19.000 -0.462 0.000 1.229 95 A HN 0.459 nan 8.150 nan 0.000 0.431 96 P HA -0.032 nan 4.420 nan 0.000 0.255 96 P C 1.394 178.562 177.300 -0.219 0.000 1.161 96 P CA 1.257 64.153 63.100 -0.340 0.000 0.768 96 P CB 0.468 32.106 31.700 -0.103 0.000 0.746 97 G N 4.032 112.773 108.800 -0.097 0.000 2.581 97 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.223 97 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.223 97 G C 0.991 175.872 174.900 -0.033 0.000 1.094 97 G CA 0.865 45.938 45.100 -0.044 0.000 0.736 97 G HN 0.565 nan 8.290 nan 0.000 0.588 98 D N -0.289 120.096 120.400 -0.024 0.000 2.363 98 D HA -0.043 4.597 4.640 -0.000 0.000 0.220 98 D C 1.944 178.234 176.300 -0.017 0.000 0.994 98 D CA 0.403 54.397 54.000 -0.011 0.000 0.890 98 D CB -0.248 40.552 40.800 -0.001 0.000 0.906 98 D HN 0.239 nan 8.370 nan 0.000 0.530 99 Q N -0.128 119.647 119.800 -0.041 0.000 2.187 99 Q HA 0.040 4.380 4.340 -0.000 0.000 0.199 99 Q C 1.356 177.353 176.000 -0.006 0.000 0.957 99 Q CA 0.435 56.221 55.803 -0.029 0.000 0.857 99 Q CB 0.158 28.854 28.738 -0.071 0.000 0.929 99 Q HN 0.311 nan 8.270 nan 0.000 0.453 100 L N 0.972 122.178 121.223 -0.027 0.000 2.653 100 L HA 0.181 4.521 4.340 -0.000 0.000 0.232 100 L C -0.121 176.766 176.870 0.029 0.000 1.169 100 L CA 0.224 55.061 54.840 -0.005 0.000 0.951 100 L CB -0.567 41.474 42.059 -0.031 0.000 1.181 100 L HN -0.061 nan 8.230 nan 0.000 0.460 101 D N 0.321 120.738 120.400 0.029 0.000 2.441 101 D HA 0.507 5.146 4.640 -0.000 0.000 0.231 101 D C 0.880 177.207 176.300 0.044 0.000 1.073 101 D CA 0.625 54.645 54.000 0.033 0.000 0.850 101 D CB 1.307 42.120 40.800 0.021 0.000 1.062 101 D HN 0.299 nan 8.370 nan 0.000 0.524 102 G N 3.798 112.631 108.800 0.055 0.000 2.601 102 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 102 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 102 G C -0.026 174.924 174.900 0.083 0.000 1.294 102 G CA -0.248 44.888 45.100 0.060 0.000 0.912 102 G HN 0.637 nan 8.290 nan 0.000 0.574 103 D N 0.120 120.564 120.400 0.075 0.000 2.793 103 D HA -0.061 4.579 4.640 -0.000 0.000 0.230 103 D C 1.328 177.694 176.300 0.110 0.000 1.139 103 D CA 0.873 54.928 54.000 0.092 0.000 0.838 103 D CB 0.123 40.958 40.800 0.057 0.000 1.149 103 D HN 0.599 nan 8.370 nan 0.000 0.526 104 Y N 4.614 124.938 120.300 0.040 0.000 2.181 104 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 104 Y C 1.742 177.667 175.900 0.043 0.000 1.146 104 Y CA 1.453 59.579 58.100 0.043 0.000 1.164 104 Y CB -0.185 38.309 38.460 0.056 0.000 0.982 104 Y HN 0.319 nan 8.280 nan 0.000 0.515 105 V N 1.223 121.030 119.914 -0.178 0.000 2.295 105 V HA -0.324 3.795 4.120 -0.000 0.000 0.246 105 V C 2.158 178.133 176.094 -0.198 0.000 1.049 105 V CA 2.080 64.217 62.300 -0.272 0.000 1.024 105 V CB -0.881 30.902 31.823 -0.065 0.000 0.648 105 V HN 0.422 nan 8.190 nan 0.000 0.447 106 N N 0.943 119.588 118.700 -0.091 0.000 2.011 106 N HA -0.206 4.534 4.740 -0.000 0.000 0.199 106 N C 1.893 177.356 175.510 -0.078 0.000 1.047 106 N CA 2.158 55.171 53.050 -0.061 0.000 0.863 106 N CB -0.878 37.598 38.487 -0.019 0.000 1.056 106 N HN 0.480 nan 8.380 nan 0.000 0.427 107 A N 1.098 123.878 122.820 -0.066 0.000 1.902 107 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 107 A C 1.299 178.837 177.584 -0.078 0.000 1.181 107 A CA 0.716 52.726 52.037 -0.044 0.000 0.623 107 A CB -0.834 18.171 19.000 0.009 0.000 0.818 107 A HN 0.178 nan 8.150 nan 0.000 0.443 108 V N 1.012 120.817 119.914 -0.182 0.000 2.872 108 V HA 0.420 4.540 4.120 -0.000 0.000 0.307 108 V C 0.533 176.575 176.094 -0.087 0.000 1.072 108 V CA 1.010 63.220 62.300 -0.151 0.000 1.148 108 V CB 0.991 32.597 31.823 -0.363 0.000 0.954 108 V HN 0.846 nan 8.190 nan 0.000 0.490 109 T N 3.170 117.718 114.554 -0.009 0.000 2.864 109 T HA 0.392 4.742 4.350 -0.000 0.000 0.299 109 T C 0.748 175.476 174.700 0.048 0.000 1.166 109 T CA -0.302 61.795 62.100 -0.005 0.000 1.007 109 T CB 1.418 70.286 68.868 0.000 0.000 1.219 109 T HN 0.668 nan 8.240 nan 0.000 0.506 110 R N 0.126 120.631 120.500 0.008 0.000 2.105 110 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 110 R C 1.941 178.302 176.300 0.101 0.000 1.135 110 R CA 2.063 58.169 56.100 0.010 0.000 0.967 110 R CB -0.302 29.973 30.300 -0.042 0.000 0.861 110 R HN 0.783 nan 8.270 nan 0.000 0.442 111 E N -0.509 119.737 120.200 0.076 0.000 2.028 111 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 111 E C 1.808 178.475 176.600 0.112 0.000 0.988 111 E CA 1.690 58.142 56.400 0.086 0.000 0.799 111 E CB -0.637 29.096 29.700 0.055 0.000 0.755 111 E HN 0.437 nan 8.360 nan 0.000 0.447 112 G N -0.283 108.573 108.800 0.093 0.000 2.475 112 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 112 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 112 G C 1.547 176.524 174.900 0.129 0.000 1.125 112 G CA 0.923 46.064 45.100 0.069 0.000 0.755 112 G HN 0.366 nan 8.290 nan 0.000 0.565 113 F N 1.109 121.097 119.950 0.062 0.000 2.128 113 F HA 0.130 4.657 4.527 -0.000 0.000 0.295 113 F C 2.560 178.465 175.800 0.175 0.000 1.100 113 F CA 1.722 59.807 58.000 0.143 0.000 1.260 113 F CB -0.008 39.028 39.000 0.060 0.000 1.009 113 F HN -0.027 nan 8.300 nan 0.000 0.476 114 K N 1.011 121.618 120.400 0.345 0.000 2.002 114 K HA -0.167 4.152 4.320 -0.000 0.000 0.209 114 K C 2.149 178.843 176.600 0.157 0.000 1.048 114 K CA 2.060 58.489 56.287 0.237 0.000 0.930 114 K CB -0.752 31.848 32.500 0.168 0.000 0.714 114 K HN 0.377 nan 8.250 nan 0.000 0.438 115 I N 1.018 121.666 120.570 0.130 0.000 2.113 115 I HA -0.291 3.879 4.170 -0.000 0.000 0.238 115 I C 2.545 178.717 176.117 0.092 0.000 1.070 115 I CA 1.410 62.786 61.300 0.126 0.000 1.332 115 I CB -0.466 37.615 38.000 0.134 0.000 1.044 115 I HN 0.153 nan 8.210 nan 0.000 0.402 116 A N 0.192 123.009 122.820 -0.005 0.000 1.903 116 A HA -0.315 4.004 4.320 -0.000 0.000 0.219 116 A C 2.104 179.610 177.584 -0.131 0.000 1.191 116 A CA 2.353 54.320 52.037 -0.117 0.000 0.638 116 A CB -1.201 17.667 19.000 -0.220 0.000 0.823 116 A HN 0.501 nan 8.150 nan 0.000 0.451 117 H N -1.335 117.641 119.070 -0.156 0.000 2.363 117 H HA -0.022 4.533 4.556 -0.000 0.000 0.301 117 H C 1.980 177.339 175.328 0.052 0.000 1.074 117 H CA 1.549 57.528 56.048 -0.114 0.000 1.354 117 H CB -0.170 29.445 29.762 -0.245 0.000 1.397 117 H HN 0.690 nan 8.280 nan 0.000 0.516 118 D N 0.024 120.542 120.400 0.198 0.000 2.084 118 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 118 D C 1.875 178.334 176.300 0.264 0.000 0.990 118 D CA 1.136 55.276 54.000 0.235 0.000 0.826 118 D CB 0.002 40.906 40.800 0.174 0.000 0.971 118 D HN 0.109 nan 8.370 nan 0.000 0.453 119 I N 0.437 121.133 120.570 0.210 0.000 2.163 119 I HA -0.132 4.038 4.170 -0.000 0.000 0.240 119 I C 2.296 178.546 176.117 0.221 0.000 1.081 119 I CA 1.032 62.461 61.300 0.216 0.000 1.353 119 I CB -1.297 36.848 38.000 0.241 0.000 1.054 119 I HN 0.038 nan 8.210 nan 0.000 0.407 120 S N -0.446 115.346 115.700 0.153 0.000 2.496 120 S HA -0.026 4.444 4.470 -0.000 0.000 0.224 120 S C 1.985 176.684 174.600 0.165 0.000 0.996 120 S CA 1.054 59.338 58.200 0.140 0.000 0.927 120 S CB 0.245 63.448 63.200 0.006 0.000 0.774 120 S HN 0.465 nan 8.310 nan 0.000 0.524 121 S N -0.703 115.091 115.700 0.157 0.000 3.056 121 S HA 0.178 4.648 4.470 -0.000 0.000 0.255 121 S C 1.394 176.119 174.600 0.208 0.000 1.079 121 S CA -0.367 57.925 58.200 0.152 0.000 0.810 121 S CB -0.536 62.735 63.200 0.119 0.000 0.810 121 S HN 0.426 nan 8.310 nan 0.000 0.477 122 Y N 3.301 123.682 120.300 0.136 0.000 2.242 122 Y HA -0.022 4.528 4.550 -0.000 0.000 0.291 122 Y C 2.562 178.555 175.900 0.154 0.000 1.137 122 Y CA 2.051 60.226 58.100 0.125 0.000 1.181 122 Y CB -0.655 37.869 38.460 0.107 0.000 0.989 122 Y HN 0.472 nan 8.280 nan 0.000 0.527 123 S N 0.014 115.796 115.700 0.137 0.000 2.380 123 S HA -0.315 4.154 4.470 -0.000 0.000 0.229 123 S C 2.012 176.698 174.600 0.143 0.000 1.043 123 S CA 1.468 59.757 58.200 0.149 0.000 1.038 123 S CB -1.568 61.839 63.200 0.345 0.000 0.872 123 S HN 0.485 nan 8.310 nan 0.000 0.456 124 F N 2.020 121.879 119.950 -0.152 0.000 2.126 124 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 124 F C 2.478 178.225 175.800 -0.088 0.000 1.096 124 F CA 1.174 58.963 58.000 -0.351 0.000 1.255 124 F CB -0.887 37.701 39.000 -0.686 0.000 0.997 124 F HN 0.207 nan 8.300 nan 0.000 0.479 125 V N 0.049 119.793 119.914 -0.283 0.000 2.535 125 V HA 0.006 4.126 4.120 -0.000 0.000 0.246 125 V C 2.454 178.340 176.094 -0.347 0.000 1.045 125 V CA 1.432 63.517 62.300 -0.358 0.000 1.058 125 V CB -0.674 31.002 31.823 -0.246 0.000 0.689 125 V HN 0.385 nan 8.190 nan 0.000 0.461 126 A N 0.258 122.742 122.820 -0.561 0.000 1.884 126 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 126 A C 2.208 179.722 177.584 -0.117 0.000 1.197 126 A CA 2.797 54.610 52.037 -0.374 0.000 0.637 126 A CB -0.658 18.108 19.000 -0.389 0.000 0.827 126 A HN 0.582 nan 8.150 nan 0.000 0.450 127 M N -0.801 118.768 119.600 -0.051 0.000 2.279 127 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 127 M C 2.417 178.695 176.300 -0.037 0.000 1.062 127 M CA 1.212 56.515 55.300 0.006 0.000 1.099 127 M CB -0.390 32.113 32.600 -0.162 0.000 1.394 127 M HN 0.522 nan 8.290 nan 0.000 0.426 128 A N 1.021 123.852 122.820 0.018 0.000 1.897 128 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 128 A C 2.441 179.965 177.584 -0.101 0.000 1.181 128 A CA 2.129 54.172 52.037 0.009 0.000 0.620 128 A CB -0.865 18.049 19.000 -0.143 0.000 0.821 128 A HN 0.434 nan 8.150 nan 0.000 0.443 129 K N -0.329 120.005 120.400 -0.110 0.000 2.057 129 K HA 0.165 4.484 4.320 -0.000 0.000 0.207 129 K C 2.313 178.842 176.600 -0.119 0.000 1.049 129 K CA 1.896 58.128 56.287 -0.092 0.000 0.931 129 K CB -1.389 31.080 32.500 -0.052 0.000 0.714 129 K HN 0.905 nan 8.250 nan 0.000 0.440 130 A N 0.356 123.085 122.820 -0.153 0.000 2.015 130 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 130 A C 2.351 179.663 177.584 -0.453 0.000 1.163 130 A CA 1.743 53.657 52.037 -0.204 0.000 0.646 130 A CB -0.849 18.128 19.000 -0.039 0.000 0.806 130 A HN 1.206 nan 8.150 nan 0.000 0.448 131 C N -3.206 115.739 119.300 -0.591 0.000 3.255 131 C HA 0.590 5.049 4.460 -0.000 0.000 0.282 131 C C 1.907 176.725 174.990 -0.287 0.000 1.441 131 C CA -0.225 58.457 59.018 -0.560 0.000 1.785 131 C CB -1.090 26.123 27.740 -0.879 0.000 2.583 131 C HN 0.546 nan 8.230 nan 0.000 0.615 132 R N 3.449 123.824 120.500 -0.209 0.000 2.159 132 R HA -0.219 4.121 4.340 -0.000 0.000 0.249 132 R C 2.175 178.390 176.300 -0.142 0.000 1.136 132 R CA 2.945 58.953 56.100 -0.152 0.000 0.951 132 R CB -0.406 29.828 30.300 -0.110 0.000 0.876 132 R HN 0.755 nan 8.270 nan 0.000 0.440 133 S N -1.450 114.181 115.700 -0.115 0.000 2.528 133 S HA 0.030 4.500 4.470 -0.000 0.000 0.219 133 S C 1.848 176.405 174.600 -0.072 0.000 0.985 133 S CA 0.566 58.718 58.200 -0.080 0.000 0.914 133 S CB 0.019 63.190 63.200 -0.049 0.000 0.776 133 S HN 0.318 nan 8.310 nan 0.000 0.526 134 M N 0.931 120.479 119.600 -0.087 0.000 2.349 134 M HA 0.241 4.721 4.480 -0.000 0.000 0.266 134 M C 0.117 176.301 176.300 -0.192 0.000 1.076 134 M CA 0.629 55.901 55.300 -0.047 0.000 1.126 134 M CB -0.432 32.233 32.600 0.108 0.000 1.392 134 M HN 0.222 nan 8.290 nan 0.000 0.440 135 L N 2.224 123.264 121.223 -0.305 0.000 2.477 135 L HA 0.013 4.353 4.340 -0.000 0.000 0.272 135 L C 0.190 176.926 176.870 -0.224 0.000 1.157 135 L CA -0.371 54.244 54.840 -0.375 0.000 0.889 135 L CB -0.175 41.679 42.059 -0.341 0.000 1.158 135 L HN 0.185 nan 8.230 nan 0.000 0.473 136 N N 5.144 123.719 118.700 -0.208 0.000 2.415 136 N HA 0.198 4.938 4.740 -0.000 0.000 0.248 136 N C -2.259 173.178 175.510 -0.123 0.000 1.271 136 N CA -1.289 51.681 53.050 -0.134 0.000 0.913 136 N CB 0.127 38.545 38.487 -0.115 0.000 1.129 136 N HN 0.311 nan 8.380 nan 0.000 0.444 137 P HA 0.041 nan 4.420 nan 0.000 0.268 137 P C 0.605 177.853 177.300 -0.087 0.000 1.208 137 P CA 0.372 63.422 63.100 -0.084 0.000 0.777 137 P CB 0.335 31.996 31.700 -0.064 0.000 0.875 138 G N 0.667 109.415 108.800 -0.087 0.000 2.159 138 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.256 138 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.256 138 G C 0.520 175.360 174.900 -0.100 0.000 0.977 138 G CA 0.235 45.284 45.100 -0.085 0.000 0.652 138 G HN 0.635 nan 8.290 nan 0.000 0.531 139 S N -0.167 115.461 115.700 -0.120 0.000 2.596 139 S HA 0.686 5.155 4.470 -0.000 0.000 0.260 139 S C 0.526 175.046 174.600 -0.134 0.000 1.336 139 S CA 0.708 58.825 58.200 -0.140 0.000 0.993 139 S CB 1.277 64.365 63.200 -0.187 0.000 0.923 139 S HN 1.840 nan 8.310 nan 0.000 0.567 140 A N 1.387 124.123 122.820 -0.140 0.000 2.513 140 A HA 0.647 4.967 4.320 -0.000 0.000 0.296 140 A C -1.348 176.134 177.584 -0.170 0.000 1.052 140 A CA -0.720 51.233 52.037 -0.139 0.000 0.714 140 A CB 0.772 19.699 19.000 -0.123 0.000 1.279 140 A HN 0.642 nan 8.150 nan 0.000 0.397 141 L N 1.629 122.736 121.223 -0.192 0.000 2.330 141 L HA 0.877 5.217 4.340 -0.000 0.000 0.271 141 L C -0.781 176.055 176.870 -0.058 0.000 1.013 141 L CA -1.028 53.651 54.840 -0.268 0.000 0.816 141 L CB 1.847 43.634 42.059 -0.454 0.000 1.287 141 L HN 0.690 nan 8.230 nan 0.000 0.435 142 L N 0.788 121.998 121.223 -0.022 0.000 2.464 142 L HA 0.671 5.011 4.340 -0.000 0.000 0.266 142 L C -0.520 176.284 176.870 -0.111 0.000 0.965 142 L CA 0.289 55.118 54.840 -0.019 0.000 0.833 142 L CB 2.362 44.413 42.059 -0.014 0.000 1.296 142 L HN 0.671 nan 8.230 nan 0.000 0.405 143 T N 3.809 118.172 114.554 -0.318 0.000 2.883 143 T HA 0.688 5.038 4.350 -0.000 0.000 0.284 143 T C -1.589 173.012 174.700 -0.165 0.000 1.041 143 T CA -0.621 61.233 62.100 -0.410 0.000 1.007 143 T CB 0.958 69.163 68.868 -1.105 0.000 1.220 143 T HN 0.440 nan 8.240 nan 0.000 0.552 144 L N 2.363 123.540 121.223 -0.077 0.000 2.362 144 L HA 0.684 5.024 4.340 -0.000 0.000 0.275 144 L C 0.014 176.890 176.870 0.010 0.000 0.998 144 L CA -0.375 54.455 54.840 -0.017 0.000 0.820 144 L CB 1.533 43.601 42.059 0.015 0.000 1.270 144 L HN 0.750 nan 8.230 nan 0.000 0.415 145 S N 2.530 118.245 115.700 0.026 0.000 2.806 145 S HA 0.775 5.245 4.470 -0.000 0.000 0.306 145 S C -1.862 172.829 174.600 0.152 0.000 1.167 145 S CA -0.297 57.947 58.200 0.072 0.000 0.847 145 S CB 2.003 65.211 63.200 0.014 0.000 1.216 145 S HN 0.434 nan 8.310 nan 0.000 0.532 146 Y N 0.786 121.079 120.300 -0.013 0.000 2.544 146 Y HA 0.431 4.980 4.550 -0.000 0.000 0.342 146 Y C 0.306 176.168 175.900 -0.063 0.000 1.062 146 Y CA -0.896 57.163 58.100 -0.069 0.000 1.023 146 Y CB 1.019 39.391 38.460 -0.146 0.000 1.308 146 Y HN 0.562 nan 8.280 nan 0.000 0.457 147 L N 3.881 124.631 121.223 -0.788 0.000 2.151 147 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 147 L C 2.002 178.624 176.870 -0.413 0.000 1.084 147 L CA 2.749 57.264 54.840 -0.541 0.000 0.764 147 L CB -0.962 40.759 42.059 -0.565 0.000 0.891 147 L HN 1.031 nan 8.230 nan 0.000 0.435 148 G N -1.645 106.812 108.800 -0.572 0.000 2.537 148 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 148 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 148 G C 1.546 176.510 174.900 0.107 0.000 1.111 148 G CA 0.780 45.803 45.100 -0.128 0.000 0.748 148 G HN 0.664 nan 8.290 nan 0.000 0.564 149 A N 0.567 123.430 122.820 0.071 0.000 1.968 149 A HA 0.115 4.434 4.320 -0.000 0.000 0.217 149 A C 2.090 179.702 177.584 0.048 0.000 1.169 149 A CA 1.566 53.653 52.037 0.083 0.000 0.638 149 A CB -0.073 18.971 19.000 0.073 0.000 0.812 149 A HN 0.457 nan 8.150 nan 0.000 0.446 150 E N -1.110 119.102 120.200 0.021 0.000 2.431 150 E HA 0.112 4.462 4.350 -0.000 0.000 0.200 150 E C -0.021 176.581 176.600 0.004 0.000 0.995 150 E CA -0.011 56.403 56.400 0.023 0.000 0.915 150 E CB 0.418 30.143 29.700 0.041 0.000 0.930 150 E HN 0.350 nan 8.360 nan 0.000 0.496 151 R N 0.237 120.731 120.500 -0.011 0.000 2.774 151 R HA 0.599 4.939 4.340 -0.000 0.000 0.272 151 R C -1.084 175.214 176.300 -0.002 0.000 1.000 151 R CA -0.910 55.183 56.100 -0.012 0.000 0.906 151 R CB 1.422 31.706 30.300 -0.026 0.000 1.227 151 R HN -0.059 nan 8.270 nan 0.000 0.468 152 A N 2.429 125.251 122.820 0.004 0.000 2.310 152 A HA 0.504 4.823 4.320 -0.000 0.000 0.300 152 A C -0.076 177.528 177.584 0.032 0.000 1.269 152 A CA -0.310 51.734 52.037 0.011 0.000 0.909 152 A CB -0.196 18.806 19.000 0.003 0.000 1.144 152 A HN 0.568 nan 8.150 nan 0.000 0.540 153 I N 4.356 124.964 120.570 0.063 0.000 2.406 153 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 153 I C -2.159 174.032 176.117 0.124 0.000 0.999 153 I CA -2.236 59.114 61.300 0.082 0.000 1.124 153 I CB 2.222 40.257 38.000 0.058 0.000 1.289 153 I HN 0.432 nan 8.210 nan 0.000 0.441 154 P HA 0.067 nan 4.420 nan 0.000 0.264 154 P C 0.044 177.426 177.300 0.136 0.000 1.183 154 P CA 0.440 63.604 63.100 0.107 0.000 0.763 154 P CB 0.284 32.035 31.700 0.084 0.000 0.807 155 N N 0.133 118.914 118.700 0.135 0.000 2.885 155 N HA -0.303 4.436 4.740 -0.000 0.000 0.215 155 N C 0.994 176.603 175.510 0.165 0.000 0.893 155 N CA 1.519 54.649 53.050 0.133 0.000 1.147 155 N CB -1.805 36.748 38.487 0.109 0.000 0.967 155 N HN 0.475 nan 8.380 nan 0.000 0.601 156 Y N 2.825 123.156 120.300 0.052 0.000 2.333 156 Y HA -0.172 4.378 4.550 -0.000 0.000 0.290 156 Y C 1.403 177.320 175.900 0.029 0.000 1.144 156 Y CA 1.977 60.105 58.100 0.046 0.000 1.228 156 Y CB -0.070 38.447 38.460 0.094 0.000 0.985 156 Y HN 0.174 nan 8.280 nan 0.000 0.542 157 N N -0.879 117.862 118.700 0.068 0.000 1.129 157 N HA -0.354 4.386 4.740 -0.000 0.000 0.117 157 N C 1.197 176.664 175.510 -0.072 0.000 0.722 157 N CA 1.780 54.865 53.050 0.058 0.000 0.850 157 N CB -1.447 37.184 38.487 0.241 0.000 1.124 157 N HN 0.224 nan 8.380 nan 0.000 0.607 158 V N 0.807 120.797 119.914 0.128 0.000 2.982 158 V HA -0.165 3.955 4.120 -0.000 0.000 0.265 158 V C 2.183 178.160 176.094 -0.196 0.000 1.122 158 V CA 1.653 64.014 62.300 0.102 0.000 1.143 158 V CB -0.428 31.521 31.823 0.209 0.000 0.726 158 V HN 0.360 nan 8.190 nan 0.000 0.507 159 M N -0.019 119.343 119.600 -0.396 0.000 2.229 159 M HA -0.010 4.470 4.480 -0.000 0.000 0.264 159 M C 2.225 178.288 176.300 -0.395 0.000 1.063 159 M CA 1.629 56.561 55.300 -0.614 0.000 1.114 159 M CB -1.836 30.011 32.600 -1.254 0.000 1.387 159 M HN 0.452 nan 8.290 nan 0.000 0.420 160 G N 0.303 108.982 108.800 -0.201 0.000 2.459 160 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.217 160 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.217 160 G C 1.471 176.378 174.900 0.011 0.000 1.183 160 G CA 0.738 45.910 45.100 0.120 0.000 0.776 160 G HN 0.370 nan 8.290 nan 0.000 0.552 161 L N 1.407 122.597 121.223 -0.056 0.000 2.012 161 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 161 L C 3.328 180.109 176.870 -0.148 0.000 1.073 161 L CA 1.897 56.743 54.840 0.010 0.000 0.748 161 L CB -0.819 41.340 42.059 0.166 0.000 0.891 161 L HN 0.275 nan 8.230 nan 0.000 0.431 162 A N -0.804 121.696 122.820 -0.532 0.000 1.877 162 A HA -0.191 4.128 4.320 -0.000 0.000 0.216 162 A C 2.331 179.778 177.584 -0.229 0.000 1.186 162 A CA 1.509 53.110 52.037 -0.728 0.000 0.620 162 A CB -0.405 18.166 19.000 -0.715 0.000 0.822 162 A HN 0.216 nan 8.150 nan 0.000 0.443 163 K N 0.072 120.415 120.400 -0.095 0.000 2.063 163 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 163 K C 2.227 178.853 176.600 0.043 0.000 1.048 163 K CA 1.477 57.783 56.287 0.033 0.000 0.928 163 K CB -1.012 31.585 32.500 0.163 0.000 0.713 163 K HN 0.479 nan 8.250 nan 0.000 0.442 164 A N 0.784 123.632 122.820 0.046 0.000 1.902 164 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 164 A C 2.475 180.112 177.584 0.088 0.000 1.181 164 A CA 2.284 54.363 52.037 0.071 0.000 0.623 164 A CB -0.829 18.219 19.000 0.080 0.000 0.818 164 A HN 0.334 nan 8.150 nan 0.000 0.443 165 S N -0.676 115.078 115.700 0.090 0.000 2.365 165 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 165 S C 1.952 176.620 174.600 0.114 0.000 1.039 165 S CA 1.769 60.044 58.200 0.124 0.000 1.033 165 S CB -0.500 62.807 63.200 0.178 0.000 0.887 165 S HN 0.538 nan 8.310 nan 0.000 0.447 166 L N 1.834 123.104 121.223 0.078 0.000 2.042 166 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 166 L C 2.212 179.138 176.870 0.093 0.000 1.076 166 L CA 2.103 56.992 54.840 0.081 0.000 0.749 166 L CB -0.853 41.220 42.059 0.023 0.000 0.893 166 L HN 0.378 nan 8.230 nan 0.000 0.432 167 E N -0.618 119.627 120.200 0.075 0.000 2.106 167 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 167 E C 2.144 178.814 176.600 0.116 0.000 0.984 167 E CA 1.008 57.452 56.400 0.074 0.000 0.806 167 E CB -0.261 29.470 29.700 0.051 0.000 0.750 167 E HN 0.673 nan 8.360 nan 0.000 0.458 168 A N 1.410 124.318 122.820 0.148 0.000 1.898 168 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 168 A C 1.881 179.645 177.584 0.299 0.000 1.181 168 A CA 1.501 53.673 52.037 0.225 0.000 0.620 168 A CB -0.750 18.390 19.000 0.233 0.000 0.819 168 A HN 0.234 nan 8.150 nan 0.000 0.442 169 N N -0.226 118.609 118.700 0.226 0.000 2.060 169 N HA -0.188 4.552 4.740 -0.000 0.000 0.195 169 N C 1.658 177.310 175.510 0.237 0.000 1.028 169 N CA 1.723 54.906 53.050 0.222 0.000 0.861 169 N CB -0.205 38.413 38.487 0.217 0.000 1.029 169 N HN 0.205 nan 8.380 nan 0.000 0.428 170 V N 1.173 121.237 119.914 0.250 0.000 2.250 170 V HA -0.315 3.804 4.120 -0.000 0.000 0.250 170 V C 2.351 178.522 176.094 0.129 0.000 1.060 170 V CA 1.863 64.296 62.300 0.220 0.000 1.030 170 V CB -0.564 31.352 31.823 0.154 0.000 0.643 170 V HN 0.374 nan 8.190 nan 0.000 0.445 171 R N -1.651 118.917 120.500 0.114 0.000 2.073 171 R HA -0.168 4.171 4.340 -0.000 0.000 0.234 171 R C 2.315 178.592 176.300 -0.038 0.000 1.134 171 R CA 2.110 58.217 56.100 0.012 0.000 0.952 171 R CB -0.495 29.786 30.300 -0.031 0.000 0.850 171 R HN 0.541 nan 8.270 nan 0.000 0.433 172 Y N 0.478 120.791 120.300 0.022 0.000 2.163 172 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 172 Y C 2.504 178.395 175.900 -0.017 0.000 1.136 172 Y CA 1.455 59.560 58.100 0.008 0.000 1.147 172 Y CB -0.181 38.291 38.460 0.020 0.000 0.987 172 Y HN -0.010 nan 8.280 nan 0.000 0.509 173 M N -0.678 119.001 119.600 0.132 0.000 2.082 173 M HA -0.288 4.192 4.480 -0.000 0.000 0.258 173 M C 2.495 178.779 176.300 -0.027 0.000 1.069 173 M CA 1.893 57.194 55.300 0.001 0.000 1.102 173 M CB -0.548 31.991 32.600 -0.103 0.000 1.336 173 M HN 0.328 nan 8.290 nan 0.000 0.404 174 A N -0.029 122.781 122.820 -0.016 0.000 1.978 174 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 174 A C 1.911 179.466 177.584 -0.048 0.000 1.170 174 A CA 1.997 54.010 52.037 -0.039 0.000 0.636 174 A CB -1.065 17.917 19.000 -0.031 0.000 0.810 174 A HN 0.650 nan 8.150 nan 0.000 0.448 175 N N -0.440 118.231 118.700 -0.049 0.000 2.250 175 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 175 N C 1.957 177.448 175.510 -0.032 0.000 1.017 175 N CA 0.905 53.920 53.050 -0.058 0.000 0.866 175 N CB -0.093 38.331 38.487 -0.106 0.000 0.985 175 N HN 0.403 nan 8.380 nan 0.000 0.429 176 A N 1.321 124.136 122.820 -0.008 0.000 1.855 176 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 176 A C 2.043 179.608 177.584 -0.032 0.000 1.191 176 A CA 1.131 53.164 52.037 -0.006 0.000 0.613 176 A CB -0.367 18.639 19.000 0.011 0.000 0.829 176 A HN 0.293 nan 8.150 nan 0.000 0.442 177 M N -0.353 119.217 119.600 -0.050 0.000 2.541 177 M HA 0.083 4.563 4.480 -0.000 0.000 0.252 177 M C 2.076 178.334 176.300 -0.070 0.000 1.125 177 M CA 0.606 55.865 55.300 -0.070 0.000 1.091 177 M CB -0.189 32.353 32.600 -0.097 0.000 1.420 177 M HN 0.471 nan 8.290 nan 0.000 0.486 178 G N 2.337 111.101 108.800 -0.060 0.000 2.459 178 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 178 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 178 G C -0.904 173.964 174.900 -0.054 0.000 1.183 178 G CA 0.692 45.756 45.100 -0.059 0.000 0.776 178 G HN 0.335 nan 8.290 nan 0.000 0.552 179 P HA -0.077 nan 4.420 nan 0.000 0.217 179 P C 1.226 178.499 177.300 -0.045 0.000 1.148 179 P CA 1.322 64.398 63.100 -0.041 0.000 0.828 179 P CB 0.035 31.714 31.700 -0.034 0.000 0.783 180 E N -0.477 119.691 120.200 -0.052 0.000 2.405 180 E HA 0.200 4.550 4.350 -0.000 0.000 0.214 180 E C 0.607 177.165 176.600 -0.069 0.000 1.101 180 E CA -0.093 56.272 56.400 -0.057 0.000 1.254 180 E CB -1.150 28.515 29.700 -0.059 0.000 1.240 180 E HN 0.166 nan 8.360 nan 0.000 0.439 181 G N 0.504 109.263 108.800 -0.067 0.000 2.273 181 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.280 181 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.280 181 G C -0.071 174.773 174.900 -0.093 0.000 1.047 181 G CA 0.429 45.484 45.100 -0.075 0.000 0.869 181 G HN 0.294 nan 8.290 nan 0.000 0.502 182 V N 0.561 120.417 119.914 -0.098 0.000 2.378 182 V HA 0.448 4.568 4.120 -0.000 0.000 0.288 182 V C 0.785 176.814 176.094 -0.107 0.000 1.016 182 V CA -0.958 61.272 62.300 -0.117 0.000 0.840 182 V CB 1.406 33.147 31.823 -0.137 0.000 0.994 182 V HN 0.436 nan 8.190 nan 0.000 0.431 183 R N 3.029 123.464 120.500 -0.108 0.000 2.390 183 R HA 0.666 5.006 4.340 -0.000 0.000 0.291 183 R C -0.984 175.259 176.300 -0.095 0.000 1.070 183 R CA -0.367 55.675 56.100 -0.097 0.000 1.014 183 R CB 1.578 31.816 30.300 -0.104 0.000 1.007 183 R HN 0.528 nan 8.270 nan 0.000 0.466 184 V N 3.538 123.414 119.914 -0.064 0.000 2.588 184 V HA 0.456 4.576 4.120 -0.000 0.000 0.304 184 V C -0.277 175.828 176.094 0.017 0.000 1.042 184 V CA -0.908 61.381 62.300 -0.018 0.000 0.877 184 V CB 1.839 33.653 31.823 -0.015 0.000 0.996 184 V HN 0.820 nan 8.190 nan 0.000 0.425 185 N N 1.519 120.244 118.700 0.042 0.000 2.825 185 N HA 0.839 5.578 4.740 -0.000 0.000 0.253 185 N C -1.048 174.459 175.510 -0.004 0.000 1.426 185 N CA -0.412 52.645 53.050 0.012 0.000 0.851 185 N CB 2.615 41.088 38.487 -0.024 0.000 1.470 185 N HN 0.847 nan 8.380 nan 0.000 0.517 186 A N 0.486 123.289 122.820 -0.028 0.000 2.498 186 A HA 0.779 5.099 4.320 -0.000 0.000 0.298 186 A C -1.083 176.467 177.584 -0.056 0.000 1.075 186 A CA -0.507 51.490 52.037 -0.065 0.000 0.714 186 A CB 1.046 20.000 19.000 -0.077 0.000 1.299 186 A HN 0.541 nan 8.150 nan 0.000 0.407 187 I N 1.332 121.871 120.570 -0.052 0.000 2.354 187 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 187 I C 0.471 176.551 176.117 -0.063 0.000 0.989 187 I CA -0.303 60.971 61.300 -0.043 0.000 1.188 187 I CB 2.074 40.075 38.000 0.002 0.000 1.342 187 I HN 0.552 nan 8.210 nan 0.000 0.457 188 S N 6.036 121.658 115.700 -0.130 0.000 2.404 188 S HA 0.686 5.156 4.470 -0.000 0.000 0.309 188 S C -0.190 174.404 174.600 -0.010 0.000 1.076 188 S CA -0.575 57.556 58.200 -0.115 0.000 1.095 188 S CB 0.415 63.413 63.200 -0.337 0.000 0.972 188 S HN 0.644 nan 8.310 nan 0.000 0.484 189 A N 4.338 127.201 122.820 0.072 0.000 2.306 189 A HA 0.762 5.082 4.320 -0.000 0.000 0.314 189 A C 0.861 178.537 177.584 0.153 0.000 1.164 189 A CA -0.315 51.778 52.037 0.093 0.000 0.822 189 A CB 0.414 19.458 19.000 0.072 0.000 1.130 189 A HN 1.008 nan 8.150 nan 0.000 0.496 190 G N 1.380 110.241 108.800 0.102 0.000 2.684 190 G HA2 0.471 4.431 3.960 -0.000 0.000 0.255 190 G HA3 0.471 4.431 3.960 -0.000 0.000 0.255 190 G C -2.266 172.675 174.900 0.070 0.000 1.219 190 G CA -0.915 44.231 45.100 0.077 0.000 0.901 190 G HN 0.613 nan 8.290 nan 0.000 0.548 191 P HA 0.262 nan 4.420 nan 0.000 0.269 191 P C -0.689 176.584 177.300 -0.044 0.000 1.215 191 P CA 0.100 63.172 63.100 -0.047 0.000 0.780 191 P CB 1.144 32.790 31.700 -0.090 0.000 0.898 192 I N 0.127 120.667 120.570 -0.050 0.000 2.499 192 I HA 0.386 4.556 4.170 -0.000 0.000 0.288 192 I C 0.859 176.957 176.117 -0.032 0.000 1.048 192 I CA -0.999 60.283 61.300 -0.030 0.000 1.062 192 I CB 1.899 39.889 38.000 -0.017 0.000 1.238 192 I HN 0.280 nan 8.210 nan 0.000 0.426 193 R N 3.612 124.099 120.500 -0.022 0.000 2.538 193 R HA 0.538 4.878 4.340 -0.000 0.000 0.282 193 R C -0.410 175.880 176.300 -0.018 0.000 1.009 193 R CA 0.294 56.382 56.100 -0.019 0.000 1.063 193 R CB -0.597 29.696 30.300 -0.012 0.000 0.945 193 R HN 0.673 nan 8.270 nan 0.000 0.414 194 T N 0.122 114.665 114.554 -0.019 0.000 2.843 194 T HA 0.599 4.949 4.350 -0.000 0.000 0.302 194 T C 2.078 176.768 174.700 -0.015 0.000 1.232 194 T CA -0.124 61.965 62.100 -0.018 0.000 1.009 194 T CB 1.245 70.101 68.868 -0.021 0.000 1.254 194 T HN 1.069 nan 8.240 nan 0.000 0.504 195 L N 0.755 121.969 121.223 -0.015 0.000 2.010 195 L HA 0.016 4.356 4.340 -0.000 0.000 0.219 195 L C 2.961 179.825 176.870 -0.009 0.000 1.077 195 L CA 3.137 57.971 54.840 -0.011 0.000 0.773 195 L CB -2.338 39.714 42.059 -0.011 0.000 0.892 195 L HN 1.074 nan 8.230 nan 0.000 0.436 196 A N -0.719 122.096 122.820 -0.009 0.000 1.859 196 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 196 A C 2.827 180.406 177.584 -0.008 0.000 1.198 196 A CA 3.162 55.196 52.037 -0.006 0.000 0.629 196 A CB -1.235 17.762 19.000 -0.005 0.000 0.830 196 A HN 1.641 nan 8.150 nan 0.000 0.446 197 A N -0.926 121.885 122.820 -0.014 0.000 2.019 197 A HA 0.194 4.514 4.320 -0.000 0.000 0.219 197 A C 2.252 179.829 177.584 -0.012 0.000 1.164 197 A CA 1.989 54.016 52.037 -0.017 0.000 0.644 197 A CB -1.083 17.901 19.000 -0.027 0.000 0.805 197 A HN 1.095 nan 8.150 nan 0.000 0.449 198 S N -0.418 115.276 115.700 -0.010 0.000 2.786 198 S HA 0.400 4.870 4.470 -0.000 0.000 0.223 198 S C 0.960 175.557 174.600 -0.004 0.000 0.956 198 S CA 0.573 58.769 58.200 -0.007 0.000 0.961 198 S CB -0.540 62.655 63.200 -0.007 0.000 0.784 198 S HN 0.908 nan 8.310 nan 0.000 0.519 199 G N 0.062 108.860 108.800 -0.004 0.000 4.904 199 G HA2 0.588 4.548 3.960 -0.000 0.000 0.265 199 G HA3 0.588 4.548 3.960 -0.000 0.000 0.265 199 G C -0.376 174.525 174.900 0.001 0.000 1.227 199 G CA 0.487 45.587 45.100 -0.001 0.000 0.926 199 G HN 1.312 nan 8.290 nan 0.000 0.581 200 I N -1.177 119.394 120.570 0.001 0.000 2.767 200 I HA 0.719 4.888 4.170 -0.000 0.000 0.281 200 I C 0.812 176.931 176.117 0.004 0.000 1.532 200 I CA -0.084 61.218 61.300 0.004 0.000 1.103 200 I CB -0.057 37.946 38.000 0.005 0.000 1.466 200 I HN 0.443 nan 8.210 nan 0.000 0.421 201 K N 1.869 122.273 120.400 0.005 0.000 2.160 201 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 201 K C 1.908 178.513 176.600 0.007 0.000 1.047 201 K CA 3.279 59.569 56.287 0.006 0.000 0.930 201 K CB -1.438 31.066 32.500 0.007 0.000 0.720 201 K HN 2.130 nan 8.250 nan 0.000 0.450 202 D N -1.236 119.170 120.400 0.009 0.000 2.084 202 D HA 0.067 4.707 4.640 -0.000 0.000 0.194 202 D C 2.259 178.563 176.300 0.007 0.000 0.990 202 D CA 2.745 56.752 54.000 0.011 0.000 0.826 202 D CB -0.898 39.911 40.800 0.015 0.000 0.971 202 D HN 0.813 nan 8.370 nan 0.000 0.453 203 F N 0.533 120.485 119.950 0.003 0.000 2.113 203 F HA 0.105 4.632 4.527 -0.000 0.000 0.297 203 F C 2.741 178.536 175.800 -0.008 0.000 1.103 203 F CA 1.919 59.915 58.000 -0.006 0.000 1.248 203 F CB -0.962 38.032 39.000 -0.010 0.000 0.999 203 F HN 0.207 nan 8.300 nan 0.000 0.475 204 R N 0.527 121.025 120.500 -0.004 0.000 2.080 204 R HA -0.147 4.192 4.340 -0.000 0.000 0.236 204 R C 2.702 179.002 176.300 -0.001 0.000 1.137 204 R CA 2.201 58.299 56.100 -0.003 0.000 0.943 204 R CB -0.626 29.674 30.300 -0.001 0.000 0.846 204 R HN 0.549 nan 8.270 nan 0.000 0.431 205 K N -0.066 120.336 120.400 0.003 0.000 2.148 205 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 205 K C 2.247 178.851 176.600 0.007 0.000 1.050 205 K CA 1.902 58.194 56.287 0.007 0.000 0.942 205 K CB -1.232 31.274 32.500 0.010 0.000 0.724 205 K HN 0.356 nan 8.250 nan 0.000 0.446 206 M N 0.933 120.535 119.600 0.004 0.000 2.066 206 M HA 0.265 4.745 4.480 -0.000 0.000 0.259 206 M C 3.060 179.352 176.300 -0.014 0.000 1.074 206 M CA 2.853 58.153 55.300 -0.001 0.000 1.114 206 M CB -1.938 30.659 32.600 -0.005 0.000 1.306 206 M HN 0.933 nan 8.290 nan 0.000 0.411 207 L N 0.072 121.281 121.223 -0.024 0.000 2.089 207 L HA 0.164 4.503 4.340 -0.000 0.000 0.213 207 L C 2.885 179.745 176.870 -0.017 0.000 1.079 207 L CA 3.339 58.158 54.840 -0.034 0.000 0.758 207 L CB -2.480 39.560 42.059 -0.031 0.000 0.891 207 L HN 1.054 nan 8.230 nan 0.000 0.433 208 A N -1.360 121.457 122.820 -0.004 0.000 1.898 208 A HA -0.086 4.233 4.320 -0.000 0.000 0.216 208 A C 2.384 179.978 177.584 0.016 0.000 1.181 208 A CA 2.734 54.775 52.037 0.006 0.000 0.620 208 A CB -1.423 17.581 19.000 0.007 0.000 0.819 208 A HN 1.328 nan 8.150 nan 0.000 0.442 209 H N -1.595 117.487 119.070 0.020 0.000 2.326 209 H HA -0.174 4.382 4.556 -0.000 0.000 0.301 209 H C 2.651 178.015 175.328 0.061 0.000 1.081 209 H CA 2.265 58.336 56.048 0.038 0.000 1.334 209 H CB -1.342 28.444 29.762 0.041 0.000 1.385 209 H HN 0.834 nan 8.280 nan 0.000 0.504 210 C N 1.023 120.348 119.300 0.041 0.000 2.401 210 C HA -0.169 4.291 4.460 -0.000 0.000 0.276 210 C C 2.593 177.628 174.990 0.075 0.000 1.233 210 C CA 1.949 60.993 59.018 0.044 0.000 1.753 210 C CB -1.120 26.540 27.740 -0.133 0.000 2.029 210 C HN 0.854 nan 8.230 nan 0.000 0.478 211 E N 0.424 120.645 120.200 0.034 0.000 2.097 211 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 211 E C 2.291 178.925 176.600 0.056 0.000 1.000 211 E CA 1.620 58.044 56.400 0.040 0.000 0.804 211 E CB -0.304 29.409 29.700 0.021 0.000 0.740 211 E HN 0.770 nan 8.360 nan 0.000 0.454 212 A N 0.314 123.167 122.820 0.055 0.000 2.019 212 A HA -0.122 4.197 4.320 -0.000 0.000 0.219 212 A C 2.228 179.849 177.584 0.062 0.000 1.164 212 A CA 1.639 53.705 52.037 0.050 0.000 0.644 212 A CB -0.330 18.695 19.000 0.041 0.000 0.805 212 A HN 0.345 nan 8.150 nan 0.000 0.449 213 V N -3.983 115.991 119.914 0.101 0.000 3.661 213 V HA 0.164 4.284 4.120 -0.000 0.000 0.271 213 V C 0.635 176.806 176.094 0.128 0.000 1.315 213 V CA 0.516 62.877 62.300 0.101 0.000 1.072 213 V CB -0.816 31.072 31.823 0.108 0.000 0.830 213 V HN 0.211 nan 8.190 nan 0.000 0.443 214 T N 3.753 118.424 114.554 0.195 0.000 2.853 214 T HA 0.226 4.575 4.350 -0.000 0.000 0.298 214 T C -1.470 173.282 174.700 0.087 0.000 0.978 214 T CA -0.113 62.102 62.100 0.192 0.000 1.152 214 T CB 1.188 70.163 68.868 0.178 0.000 0.914 214 T HN 0.283 nan 8.240 nan 0.000 0.539 215 P HA -0.156 nan 4.420 nan 0.000 0.216 215 P C 1.493 178.809 177.300 0.027 0.000 1.157 215 P CA 1.090 64.204 63.100 0.024 0.000 0.880 215 P CB -0.175 31.530 31.700 0.008 0.000 0.791 216 I N -5.360 115.231 120.570 0.035 0.000 3.444 216 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 216 I C 0.016 176.150 176.117 0.029 0.000 1.302 216 I CA 0.281 61.598 61.300 0.027 0.000 1.368 216 I CB -0.481 37.535 38.000 0.026 0.000 1.048 216 I HN -0.176 nan 8.210 nan 0.000 0.487 217 R N 1.795 122.317 120.500 0.037 0.000 3.651 217 R HA -0.175 4.165 4.340 -0.000 0.000 0.292 217 R C -0.371 175.947 176.300 0.031 0.000 1.161 217 R CA 1.230 57.350 56.100 0.034 0.000 0.787 217 R CB -2.197 28.117 30.300 0.024 0.000 1.249 217 R HN 0.896 nan 8.270 nan 0.000 0.476 218 R N -3.058 117.463 120.500 0.034 0.000 2.728 218 R HA 0.450 4.790 4.340 -0.000 0.000 0.274 218 R C -0.581 175.735 176.300 0.025 0.000 1.030 218 R CA -0.525 55.590 56.100 0.026 0.000 0.876 218 R CB 0.609 30.921 30.300 0.020 0.000 1.259 218 R HN -0.004 nan 8.270 nan 0.000 0.468 219 T N -0.851 113.710 114.554 0.012 0.000 2.882 219 T HA 0.431 4.781 4.350 -0.000 0.000 0.287 219 T C 1.042 175.750 174.700 0.013 0.000 1.014 219 T CA -0.426 61.676 62.100 0.003 0.000 1.049 219 T CB 1.141 70.000 68.868 -0.015 0.000 1.001 219 T HN 0.672 nan 8.240 nan 0.000 0.525 220 V N 0.216 120.140 119.914 0.017 0.000 3.319 220 V HA 0.643 4.763 4.120 -0.000 0.000 0.303 220 V C 0.560 176.666 176.094 0.020 0.000 1.094 220 V CA -0.469 61.846 62.300 0.025 0.000 1.106 220 V CB 0.152 31.995 31.823 0.034 0.000 1.099 220 V HN 1.275 nan 8.190 nan 0.000 0.476 221 T N -0.813 113.756 114.554 0.024 0.000 2.950 221 T HA 0.569 4.919 4.350 -0.000 0.000 0.288 221 T C 1.007 175.725 174.700 0.030 0.000 1.035 221 T CA -0.097 62.017 62.100 0.024 0.000 1.028 221 T CB 1.437 70.321 68.868 0.026 0.000 1.109 221 T HN 1.065 nan 8.240 nan 0.000 0.514 222 I N -1.351 119.239 120.570 0.032 0.000 2.423 222 I HA -0.063 4.107 4.170 -0.000 0.000 0.254 222 I C 1.887 178.031 176.117 0.046 0.000 1.151 222 I CA 1.233 62.557 61.300 0.041 0.000 1.421 222 I CB -0.677 37.353 38.000 0.050 0.000 1.079 222 I HN 0.555 nan 8.210 nan 0.000 0.431 223 E N 1.601 121.828 120.200 0.045 0.000 2.072 223 E HA -0.160 4.189 4.350 -0.000 0.000 0.190 223 E C 1.839 178.468 176.600 0.048 0.000 0.982 223 E CA 1.366 57.794 56.400 0.047 0.000 0.803 223 E CB -0.230 29.496 29.700 0.044 0.000 0.755 223 E HN 0.500 nan 8.360 nan 0.000 0.453 224 D N -0.059 120.366 120.400 0.043 0.000 2.123 224 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 224 D C 1.963 178.294 176.300 0.051 0.000 0.992 224 D CA 0.987 55.012 54.000 0.042 0.000 0.833 224 D CB -0.203 40.619 40.800 0.036 0.000 0.954 224 D HN 0.038 nan 8.370 nan 0.000 0.455 225 V N 0.879 120.823 119.914 0.050 0.000 2.358 225 V HA -0.116 4.003 4.120 -0.000 0.000 0.246 225 V C 2.560 178.693 176.094 0.066 0.000 1.047 225 V CA 1.871 64.204 62.300 0.055 0.000 1.035 225 V CB -0.957 30.893 31.823 0.046 0.000 0.658 225 V HN 0.223 nan 8.190 nan 0.000 0.452 226 G N 0.399 109.235 108.800 0.061 0.000 2.446 226 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 226 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 226 G C 1.459 176.420 174.900 0.102 0.000 1.168 226 G CA 1.091 46.230 45.100 0.065 0.000 0.771 226 G HN 0.503 nan 8.290 nan 0.000 0.551 227 N N 0.858 119.623 118.700 0.109 0.000 2.043 227 N HA -0.092 4.647 4.740 -0.000 0.000 0.193 227 N C 2.617 178.249 175.510 0.202 0.000 1.037 227 N CA 1.440 54.587 53.050 0.161 0.000 0.851 227 N CB -0.668 37.891 38.487 0.120 0.000 1.027 227 N HN 0.219 nan 8.380 nan 0.000 0.422 228 S N 0.954 116.742 115.700 0.146 0.000 2.365 228 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 228 S C 2.076 176.819 174.600 0.239 0.000 1.039 228 S CA 1.320 59.632 58.200 0.186 0.000 1.033 228 S CB -0.425 62.845 63.200 0.117 0.000 0.887 228 S HN 0.533 nan 8.310 nan 0.000 0.447 229 A N 1.749 124.663 122.820 0.157 0.000 1.865 229 A HA 0.010 4.329 4.320 -0.000 0.000 0.217 229 A C 2.416 180.087 177.584 0.145 0.000 1.191 229 A CA 1.994 54.103 52.037 0.120 0.000 0.623 229 A CB -1.390 17.661 19.000 0.085 0.000 0.826 229 A HN 0.546 nan 8.150 nan 0.000 0.444 230 A N -0.871 122.070 122.820 0.203 0.000 1.873 230 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 230 A C 2.105 179.904 177.584 0.359 0.000 1.193 230 A CA 2.006 54.217 52.037 0.289 0.000 0.629 230 A CB -0.948 18.264 19.000 0.354 0.000 0.826 230 A HN 0.951 nan 8.150 nan 0.000 0.447 231 F N 0.470 120.516 119.950 0.159 0.000 2.095 231 F HA -0.169 4.357 4.527 -0.000 0.000 0.298 231 F C 1.823 177.594 175.800 -0.050 0.000 1.104 231 F CA 1.959 59.909 58.000 -0.084 0.000 1.232 231 F CB -0.404 38.515 39.000 -0.135 0.000 0.987 231 F HN 0.138 nan 8.300 nan 0.000 0.475 232 L N -0.611 120.479 121.223 -0.222 0.000 2.275 232 L HA -0.224 4.115 4.340 -0.000 0.000 0.215 232 L C 2.056 178.773 176.870 -0.255 0.000 1.119 232 L CA 0.763 55.389 54.840 -0.356 0.000 0.790 232 L CB -0.612 41.395 42.059 -0.087 0.000 0.919 232 L HN 0.333 nan 8.230 nan 0.000 0.443 233 C N -1.211 118.014 119.300 -0.125 0.000 2.696 233 C HA 0.097 4.557 4.460 -0.000 0.000 0.264 233 C C 1.742 176.688 174.990 -0.073 0.000 1.288 233 C CA -0.319 58.653 59.018 -0.078 0.000 1.717 233 C CB -0.897 26.841 27.740 -0.003 0.000 1.893 233 C HN 0.533 nan 8.230 nan 0.000 0.577 234 S N 0.817 116.457 115.700 -0.100 0.000 2.669 234 S HA 0.241 4.711 4.470 -0.000 0.000 0.270 234 S C 0.294 174.801 174.600 -0.155 0.000 1.225 234 S CA -0.143 58.028 58.200 -0.049 0.000 0.991 234 S CB 0.679 63.910 63.200 0.052 0.000 0.987 234 S HN 0.275 nan 8.310 nan 0.000 0.552 235 D N 0.666 121.014 120.400 -0.087 0.000 2.371 235 D HA 0.052 4.691 4.640 -0.000 0.000 0.221 235 D C 1.581 177.807 176.300 -0.123 0.000 0.986 235 D CA 0.443 54.384 54.000 -0.098 0.000 0.899 235 D CB -0.374 40.396 40.800 -0.050 0.000 0.902 235 D HN 0.499 nan 8.370 nan 0.000 0.530 236 L N 0.547 121.672 121.223 -0.164 0.000 2.191 236 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 236 L C 1.746 178.505 176.870 -0.185 0.000 1.103 236 L CA 1.041 55.806 54.840 -0.124 0.000 0.769 236 L CB -0.432 41.578 42.059 -0.083 0.000 0.908 236 L HN 0.013 nan 8.230 nan 0.000 0.438 237 S N -0.801 114.599 115.700 -0.501 0.000 2.602 237 S HA 0.348 4.818 4.470 -0.000 0.000 0.246 237 S C 1.583 176.020 174.600 -0.271 0.000 1.009 237 S CA 0.080 57.934 58.200 -0.577 0.000 1.052 237 S CB 0.505 63.047 63.200 -1.096 0.000 0.778 237 S HN 0.236 nan 8.310 nan 0.000 0.455 238 A N 1.833 124.552 122.820 -0.170 0.000 1.972 238 A HA 0.160 4.480 4.320 -0.000 0.000 0.219 238 A C 2.159 179.693 177.584 -0.083 0.000 1.169 238 A CA 1.374 53.344 52.037 -0.113 0.000 0.635 238 A CB -1.366 17.585 19.000 -0.081 0.000 0.810 238 A HN 0.707 nan 8.150 nan 0.000 0.446 239 G N -0.938 107.825 108.800 -0.062 0.000 2.679 239 G HA2 0.207 4.167 3.960 -0.000 0.000 0.212 239 G HA3 0.207 4.167 3.960 -0.000 0.000 0.212 239 G C 0.502 175.380 174.900 -0.037 0.000 1.137 239 G CA 0.345 45.424 45.100 -0.036 0.000 0.787 239 G HN 0.457 nan 8.290 nan 0.000 0.534 240 I N 0.554 121.087 120.570 -0.062 0.000 2.389 240 I HA 0.476 4.646 4.170 -0.000 0.000 0.288 240 I C -0.564 175.514 176.117 -0.065 0.000 0.999 240 I CA -0.387 60.883 61.300 -0.050 0.000 1.129 240 I CB 2.146 40.120 38.000 -0.044 0.000 1.288 240 I HN -0.065 nan 8.210 nan 0.000 0.444 241 S N 3.353 119.027 115.700 -0.044 0.000 2.537 241 S HA 0.631 5.101 4.470 -0.000 0.000 0.270 241 S C 0.344 174.926 174.600 -0.030 0.000 1.142 241 S CA 0.256 58.429 58.200 -0.045 0.000 0.870 241 S CB 1.687 64.854 63.200 -0.054 0.000 1.112 241 S HN 1.082 nan 8.310 nan 0.000 0.466 242 G N 2.113 110.901 108.800 -0.020 0.000 2.155 242 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 242 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 242 G C -0.158 174.741 174.900 -0.001 0.000 0.983 242 G CA 0.888 45.983 45.100 -0.009 0.000 0.676 242 G HN 0.799 nan 8.290 nan 0.000 0.528 243 E N -0.366 119.834 120.200 -0.000 0.000 2.277 243 E HA 0.587 4.937 4.350 -0.000 0.000 0.274 243 E C 0.078 176.677 176.600 -0.001 0.000 1.022 243 E CA -0.622 55.782 56.400 0.007 0.000 0.853 243 E CB 1.496 31.205 29.700 0.014 0.000 1.086 243 E HN 0.265 nan 8.360 nan 0.000 0.397 244 V N 5.117 125.025 119.914 -0.011 0.000 2.294 244 V HA 0.227 4.347 4.120 -0.000 0.000 0.272 244 V C -0.509 175.526 176.094 -0.098 0.000 1.027 244 V CA -0.835 61.423 62.300 -0.070 0.000 0.823 244 V CB 1.079 32.843 31.823 -0.099 0.000 1.030 244 V HN 0.521 nan 8.190 nan 0.000 0.457 245 V N 4.816 124.690 119.914 -0.066 0.000 2.488 245 V HA 0.221 4.341 4.120 -0.000 0.000 0.277 245 V C 0.164 176.200 176.094 -0.097 0.000 1.046 245 V CA -0.517 61.774 62.300 -0.014 0.000 0.986 245 V CB 0.456 32.312 31.823 0.055 0.000 0.989 245 V HN 0.819 nan 8.190 nan 0.000 0.475 246 H N 2.949 122.036 119.070 0.028 0.000 2.742 246 H HA 0.414 4.970 4.556 -0.000 0.000 0.302 246 H C -0.168 175.180 175.328 0.033 0.000 1.069 246 H CA -0.102 55.962 56.048 0.027 0.000 1.446 246 H CB 0.987 30.760 29.762 0.019 0.000 1.462 246 H HN 0.403 nan 8.280 nan 0.000 0.499 247 V N 4.431 124.410 119.914 0.109 0.000 2.313 247 V HA 0.122 4.241 4.120 -0.000 0.000 0.262 247 V C -0.268 175.880 176.094 0.090 0.000 1.011 247 V CA -0.474 61.877 62.300 0.085 0.000 0.858 247 V CB 0.463 32.322 31.823 0.059 0.000 1.104 247 V HN 0.950 nan 8.190 nan 0.000 0.456 248 D N 1.461 121.926 120.400 0.110 0.000 2.740 248 D HA 0.160 4.799 4.640 -0.000 0.000 0.305 248 D C 1.212 177.582 176.300 0.118 0.000 1.583 248 D CA 0.289 54.357 54.000 0.113 0.000 0.790 248 D CB 0.418 41.311 40.800 0.155 0.000 1.187 248 D HN 0.589 nan 8.370 nan 0.000 0.447 249 G N 0.331 109.183 108.800 0.087 0.000 2.200 249 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.267 249 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.267 249 G C 1.262 176.208 174.900 0.076 0.000 0.993 249 G CA 0.977 46.121 45.100 0.073 0.000 0.701 249 G HN 1.563 nan 8.290 nan 0.000 0.524 250 G N -1.791 107.059 108.800 0.084 0.000 2.179 250 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.220 250 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.220 250 G C 0.999 175.927 174.900 0.048 0.000 0.990 250 G CA 0.971 46.097 45.100 0.044 0.000 0.646 250 G HN 1.451 nan 8.290 nan 0.000 0.517 251 F N 3.069 123.005 119.950 -0.023 0.000 2.087 251 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 251 F C 2.735 178.500 175.800 -0.059 0.000 1.100 251 F CA 3.170 61.151 58.000 -0.031 0.000 1.226 251 F CB -0.351 38.639 39.000 -0.018 0.000 0.983 251 F HN 0.513 nan 8.300 nan 0.000 0.479 252 S N 0.457 116.138 115.700 -0.032 0.000 2.447 252 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 252 S C 1.619 176.066 174.600 -0.255 0.000 1.006 252 S CA 1.036 59.131 58.200 -0.174 0.000 0.957 252 S CB -1.244 61.891 63.200 -0.109 0.000 0.773 252 S HN 0.526 nan 8.310 nan 0.000 0.507 253 I N -0.220 120.223 120.570 -0.212 0.000 3.793 253 I HA 0.587 4.756 4.170 -0.000 0.000 0.315 253 I C 0.621 176.634 176.117 -0.174 0.000 1.275 253 I CA -0.790 60.403 61.300 -0.179 0.000 1.214 253 I CB -0.450 37.469 38.000 -0.135 0.000 1.018 253 I HN 0.327 nan 8.210 nan 0.000 0.439 254 A N 0.996 123.673 122.820 -0.239 0.000 2.330 254 A HA 0.970 5.290 4.320 -0.000 0.000 0.329 254 A C -0.346 177.077 177.584 -0.268 0.000 1.135 254 A CA -0.060 51.844 52.037 -0.222 0.000 0.817 254 A CB 1.103 19.979 19.000 -0.207 0.000 1.269 254 A HN 0.514 nan 8.150 nan 0.000 0.469 255 A N 0.578 123.286 122.820 -0.188 0.000 2.594 255 A HA 0.658 4.978 4.320 -0.000 0.000 0.295 255 A C -0.003 177.515 177.584 -0.110 0.000 1.071 255 A CA -0.225 51.714 52.037 -0.164 0.000 0.685 255 A CB 0.365 19.288 19.000 -0.128 0.000 1.285 255 A HN 1.644 nan 8.150 nan 0.000 0.405 256 M N 0.218 119.764 119.600 -0.088 0.000 2.302 256 M HA -0.203 4.276 4.480 -0.000 0.000 0.200 256 M C 0.035 176.306 176.300 -0.047 0.000 0.366 256 M CA 0.757 56.025 55.300 -0.054 0.000 0.440 256 M CB -1.534 31.040 32.600 -0.044 0.000 1.475 256 M HN 0.769 nan 8.290 nan 0.000 0.905 257 N N 1.563 120.230 118.700 -0.054 0.000 2.623 257 N HA 0.086 4.825 4.740 -0.000 0.000 0.263 257 N C -0.209 175.293 175.510 -0.013 0.000 1.218 257 N CA -0.246 52.782 53.050 -0.037 0.000 0.949 257 N CB 0.331 38.789 38.487 -0.048 0.000 1.270 257 N HN 0.220 nan 8.380 nan 0.000 0.507 258 E N -0.965 119.229 120.200 -0.010 0.000 2.360 258 E HA -0.257 4.093 4.350 -0.000 0.000 0.238 258 E C -0.009 176.599 176.600 0.012 0.000 1.186 258 E CA 0.421 56.822 56.400 0.002 0.000 0.719 258 E CB -1.850 27.855 29.700 0.007 0.000 1.236 258 E HN 0.528 nan 8.360 nan 0.000 0.386 259 L N 0.000 121.224 121.223 0.002 0.000 2.949 259 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 259 L CA 0.000 54.851 54.840 0.018 0.000 0.813 259 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502