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 3fpe_1_B DATA FIRST_RESID 2 DATA SEQUENCE SCYIYWDKIK RIASRLEGMN YHFDEMDTSG VMPLLDEIEE IAHDSTIDFE DATA SEQUENCE SAKHILDDAE MNHALSLIRK FYVNLGMKLE MEKAQEVIES DSPWETLRSF DATA SEQUENCE YFYPRYLELL KNEAALGRFR RGERAVFIGG GPLPLTGILL SHVYGMRVNV DATA SEQUENCE VEIEPDIAEL SRKVIEGLGV DGVNVITGDE TVIDGLEFDV LMVAALAEPK DATA SEQUENCE RRVFRNIHRY VDTETRIIYR TYTGMRAILY APVSDDDITG FRRAGVVLPS DATA SEQUENCE GKVNNTSVLV FKCP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.511 174.600 -0.149 0.000 1.055 2 S CA 0.000 58.157 58.200 -0.073 0.000 1.107 2 S CB 0.000 63.111 63.200 -0.149 0.000 0.593 3 C N 1.220 120.117 119.300 -0.671 0.000 2.996 3 C HA 0.521 4.983 4.460 0.004 0.000 0.221 3 C C -1.223 173.341 174.990 -0.709 0.000 1.122 3 C CA -0.898 57.830 59.018 -0.483 0.000 1.040 3 C CB -2.416 25.175 27.740 -0.249 0.000 1.804 3 C HN 0.633 nan 8.230 nan 0.000 0.659 4 Y N 1.790 121.522 120.300 -0.946 0.000 2.335 4 Y HA 0.420 4.972 4.550 0.002 0.000 0.331 4 Y C 1.885 177.560 175.900 -0.376 0.000 1.094 4 Y CA -0.253 57.418 58.100 -0.716 0.000 1.253 4 Y CB 0.777 38.636 38.460 -1.002 0.000 1.203 4 Y HN 0.636 nan 8.280 nan 0.000 0.508 5 I N -0.537 119.979 120.570 -0.090 0.000 2.493 5 I HA -0.230 3.942 4.170 0.004 0.000 0.254 5 I C 1.187 177.339 176.117 0.058 0.000 1.160 5 I CA 1.297 62.572 61.300 -0.042 0.000 1.445 5 I CB -0.370 37.566 38.000 -0.105 0.000 1.086 5 I HN 0.501 nan 8.210 nan 0.000 0.433 6 Y N 1.039 121.372 120.300 0.055 0.000 2.333 6 Y HA -0.169 4.383 4.550 0.003 0.000 0.290 6 Y C 2.188 178.229 175.900 0.234 0.000 1.144 6 Y CA 0.899 59.059 58.100 0.100 0.000 1.228 6 Y CB -0.668 37.825 38.460 0.056 0.000 0.985 6 Y HN 0.284 nan 8.280 nan 0.000 0.542 7 W N 0.300 121.751 121.300 0.252 0.000 2.333 7 W HA -0.230 4.432 4.660 0.004 0.000 0.316 7 W C 2.412 179.002 176.519 0.118 0.000 1.215 7 W CA 1.522 58.965 57.345 0.164 0.000 1.278 7 W CB -1.390 28.166 29.460 0.160 0.000 1.154 7 W HN 0.152 nan 8.180 nan 0.000 0.486 8 D N -0.323 120.286 120.400 0.350 0.000 2.123 8 D HA -0.173 4.469 4.640 0.004 0.000 0.196 8 D C 2.025 178.427 176.300 0.170 0.000 0.992 8 D CA 1.936 56.060 54.000 0.207 0.000 0.833 8 D CB -0.043 40.846 40.800 0.148 0.000 0.954 8 D HN -0.004 nan 8.370 nan 0.000 0.455 9 K N -0.223 120.295 120.400 0.197 0.000 2.032 9 K HA -0.127 4.196 4.320 0.004 0.000 0.209 9 K C 2.328 179.012 176.600 0.140 0.000 1.048 9 K CA 1.122 57.514 56.287 0.174 0.000 0.927 9 K CB -0.189 32.461 32.500 0.249 0.000 0.712 9 K HN 0.302 nan 8.250 nan 0.000 0.441 10 I N 1.293 121.963 120.570 0.166 0.000 2.252 10 I HA -0.270 3.902 4.170 0.004 0.000 0.245 10 I C 2.165 178.325 176.117 0.072 0.000 1.102 10 I CA 1.322 62.682 61.300 0.101 0.000 1.385 10 I CB -0.148 37.920 38.000 0.113 0.000 1.064 10 I HN 0.119 nan 8.210 nan 0.000 0.414 11 K N 0.519 120.973 120.400 0.090 0.000 2.097 11 K HA -0.132 4.191 4.320 0.004 0.000 0.206 11 K C 2.262 178.890 176.600 0.047 0.000 1.049 11 K CA 1.199 57.522 56.287 0.060 0.000 0.933 11 K CB -0.140 32.396 32.500 0.059 0.000 0.717 11 K HN 0.285 nan 8.250 nan 0.000 0.442 12 R N 0.602 121.134 120.500 0.054 0.000 2.075 12 R HA -0.039 4.304 4.340 0.004 0.000 0.232 12 R C 2.336 178.646 176.300 0.017 0.000 1.126 12 R CA 1.163 57.286 56.100 0.037 0.000 0.963 12 R CB -0.367 29.960 30.300 0.044 0.000 0.858 12 R HN 0.171 nan 8.270 nan 0.000 0.435 13 I N 0.782 121.360 120.570 0.012 0.000 2.179 13 I HA -0.273 3.899 4.170 0.004 0.000 0.242 13 I C 2.632 178.721 176.117 -0.048 0.000 1.088 13 I CA 1.332 62.615 61.300 -0.029 0.000 1.357 13 I CB -0.421 37.559 38.000 -0.034 0.000 1.051 13 I HN 0.184 nan 8.210 nan 0.000 0.409 14 A N -0.346 122.463 122.820 -0.018 0.000 1.940 14 A HA -0.252 4.070 4.320 0.004 0.000 0.219 14 A C 2.483 180.070 177.584 0.005 0.000 1.176 14 A CA 2.223 54.254 52.037 -0.011 0.000 0.631 14 A CB -0.826 18.187 19.000 0.021 0.000 0.814 14 A HN 0.399 nan 8.150 nan 0.000 0.446 15 S N -0.666 115.044 115.700 0.016 0.000 2.370 15 S HA -0.205 4.267 4.470 0.004 0.000 0.226 15 S C 2.182 176.789 174.600 0.012 0.000 1.033 15 S CA 1.668 59.879 58.200 0.020 0.000 1.011 15 S CB -0.294 62.916 63.200 0.016 0.000 0.852 15 S HN 0.636 nan 8.310 nan 0.000 0.457 16 R N 0.315 120.812 120.500 -0.005 0.000 2.096 16 R HA 0.053 4.395 4.340 0.004 0.000 0.235 16 R C 2.357 178.645 176.300 -0.020 0.000 1.127 16 R CA 1.456 57.550 56.100 -0.009 0.000 0.968 16 R CB -0.424 29.856 30.300 -0.032 0.000 0.861 16 R HN 0.400 nan 8.270 nan 0.000 0.440 17 L N 0.310 121.492 121.223 -0.068 0.000 2.046 17 L HA -0.181 4.162 4.340 0.004 0.000 0.208 17 L C 2.595 179.476 176.870 0.019 0.000 1.077 17 L CA 1.420 56.212 54.840 -0.080 0.000 0.747 17 L CB -0.457 41.518 42.059 -0.140 0.000 0.896 17 L HN 0.295 nan 8.230 nan 0.000 0.432 18 E N 0.274 120.492 120.200 0.030 0.000 2.058 18 E HA -0.210 4.142 4.350 0.004 0.000 0.194 18 E C 2.161 178.811 176.600 0.082 0.000 0.997 18 E CA 1.321 57.756 56.400 0.058 0.000 0.801 18 E CB -0.200 29.537 29.700 0.061 0.000 0.746 18 E HN 0.457 nan 8.360 nan 0.000 0.450 19 G N 1.206 110.053 108.800 0.078 0.000 2.440 19 G HA2 -0.320 3.643 3.960 0.004 0.000 0.218 19 G HA3 -0.320 3.643 3.960 0.004 0.000 0.218 19 G C 1.562 176.605 174.900 0.238 0.000 1.154 19 G CA 0.966 46.142 45.100 0.128 0.000 0.767 19 G HN 0.310 nan 8.290 nan 0.000 0.552 20 M N 0.667 120.388 119.600 0.202 0.000 2.117 20 M HA -0.085 4.398 4.480 0.004 0.000 0.262 20 M C 2.215 178.675 176.300 0.266 0.000 1.065 20 M CA 1.594 57.049 55.300 0.258 0.000 1.114 20 M CB -0.219 32.479 32.600 0.164 0.000 1.361 20 M HN 0.116 nan 8.290 nan 0.000 0.408 21 N N -0.190 118.624 118.700 0.189 0.000 2.223 21 N HA -0.198 4.545 4.740 0.004 0.000 0.185 21 N C 1.485 177.071 175.510 0.126 0.000 1.016 21 N CA 1.245 54.392 53.050 0.162 0.000 0.863 21 N CB -0.774 37.788 38.487 0.126 0.000 0.983 21 N HN 0.542 nan 8.380 nan 0.000 0.429 22 Y N 1.330 121.607 120.300 -0.039 0.000 2.224 22 Y HA -0.180 4.372 4.550 0.004 0.000 0.289 22 Y C 2.146 177.883 175.900 -0.270 0.000 1.146 22 Y CA 1.715 59.705 58.100 -0.184 0.000 1.182 22 Y CB -0.270 38.011 38.460 -0.299 0.000 0.983 22 Y HN 0.217 nan 8.280 nan 0.000 0.524 23 H N -2.064 116.923 119.070 -0.140 0.000 2.465 23 H HA 0.181 4.740 4.556 0.004 0.000 0.289 23 H C -0.485 174.470 175.328 -0.621 0.000 1.022 23 H CA 0.743 56.536 56.048 -0.425 0.000 1.340 23 H CB 0.100 29.711 29.762 -0.253 0.000 1.437 23 H HN 0.167 nan 8.280 nan 0.000 0.539 24 F N 0.402 120.395 119.950 0.071 0.000 2.561 24 F HA 0.197 4.726 4.527 0.004 0.000 0.313 24 F C 0.637 176.460 175.800 0.038 0.000 1.126 24 F CA -0.909 57.118 58.000 0.045 0.000 0.918 24 F CB 2.111 41.148 39.000 0.061 0.000 1.199 24 F HN -0.204 nan 8.300 nan 0.000 0.444 25 D N 1.279 121.793 120.400 0.190 0.000 2.213 25 D HA -0.036 4.607 4.640 0.004 0.000 0.205 25 D C 0.007 176.389 176.300 0.137 0.000 0.961 25 D CA 1.004 55.082 54.000 0.130 0.000 0.853 25 D CB 0.204 41.049 40.800 0.076 0.000 0.967 25 D HN 0.544 nan 8.370 nan 0.000 0.496 26 E N 0.876 121.176 120.200 0.167 0.000 2.194 26 E HA 0.195 4.547 4.350 0.004 0.000 0.284 26 E C 0.229 176.870 176.600 0.069 0.000 1.035 26 E CA -0.193 56.268 56.400 0.103 0.000 0.836 26 E CB 1.009 30.768 29.700 0.098 0.000 1.070 26 E HN -0.069 nan 8.360 nan 0.000 0.401 27 M N 2.523 122.148 119.600 0.041 0.000 2.228 27 M HA 0.041 4.523 4.480 0.004 0.000 0.351 27 M C -0.168 176.109 176.300 -0.039 0.000 1.233 27 M CA -0.119 55.195 55.300 0.023 0.000 1.129 27 M CB 0.530 33.140 32.600 0.017 0.000 1.604 27 M HN 0.531 nan 8.290 nan 0.000 0.457 28 D N 2.568 122.925 120.400 -0.072 0.000 2.456 28 D HA 0.170 4.813 4.640 0.004 0.000 0.219 28 D C 0.823 177.092 176.300 -0.053 0.000 1.126 28 D CA -0.034 53.904 54.000 -0.104 0.000 0.890 28 D CB 0.795 41.485 40.800 -0.182 0.000 1.025 28 D HN 0.543 nan 8.370 nan 0.000 0.511 29 T N 1.500 116.021 114.554 -0.054 0.000 2.652 29 T HA -0.145 4.207 4.350 0.004 0.000 0.267 29 T C 1.825 176.483 174.700 -0.071 0.000 1.039 29 T CA 1.432 63.497 62.100 -0.058 0.000 1.153 29 T CB -0.008 68.825 68.868 -0.057 0.000 0.863 29 T HN 0.343 nan 8.240 nan 0.000 0.428 30 S N 0.479 116.136 115.700 -0.072 0.000 2.368 30 S HA -0.039 4.434 4.470 0.004 0.000 0.225 30 S C 2.359 176.922 174.600 -0.061 0.000 1.030 30 S CA 1.175 59.329 58.200 -0.076 0.000 0.999 30 S CB -0.752 62.410 63.200 -0.064 0.000 0.844 30 S HN 0.644 nan 8.310 nan 0.000 0.459 31 G N 0.937 109.707 108.800 -0.051 0.000 2.448 31 G HA2 -0.126 3.837 3.960 0.004 0.000 0.219 31 G HA3 -0.126 3.837 3.960 0.004 0.000 0.219 31 G C 1.307 176.205 174.900 -0.004 0.000 1.127 31 G CA 1.158 46.236 45.100 -0.037 0.000 0.766 31 G HN 0.585 nan 8.290 nan 0.000 0.552 32 V N -2.439 117.493 119.914 0.031 0.000 3.647 32 V HA 0.247 4.369 4.120 0.004 0.000 0.279 32 V C 2.258 178.428 176.094 0.128 0.000 1.314 32 V CA 0.228 62.604 62.300 0.127 0.000 1.125 32 V CB 0.087 32.104 31.823 0.323 0.000 0.907 32 V HN 0.076 nan 8.190 nan 0.000 0.434 33 M N 1.123 120.723 119.600 0.000 0.000 2.108 33 M HA 0.006 4.488 4.480 0.004 0.000 0.261 33 M C 0.154 176.444 176.300 -0.017 0.000 1.066 33 M CA 1.696 56.949 55.300 -0.079 0.000 1.107 33 M CB -2.609 29.867 32.600 -0.207 0.000 1.356 33 M HN 0.344 nan 8.290 nan 0.000 0.406 34 P HA -0.124 nan 4.420 nan 0.000 0.215 34 P C 2.014 179.335 177.300 0.034 0.000 1.157 34 P CA 1.155 64.264 63.100 0.016 0.000 0.874 34 P CB -0.199 31.506 31.700 0.007 0.000 0.790 35 L N -1.621 119.621 121.223 0.032 0.000 2.042 35 L HA -0.199 4.143 4.340 0.004 0.000 0.210 35 L C 2.393 179.328 176.870 0.109 0.000 1.076 35 L CA 1.109 55.943 54.840 -0.010 0.000 0.749 35 L CB -0.973 40.977 42.059 -0.181 0.000 0.893 35 L HN 0.001 nan 8.230 nan 0.000 0.432 36 L N -0.041 121.342 121.223 0.267 0.000 2.017 36 L HA -0.253 4.089 4.340 0.004 0.000 0.208 36 L C 2.002 178.981 176.870 0.183 0.000 1.073 36 L CA 2.001 57.038 54.840 0.327 0.000 0.745 36 L CB -0.641 41.571 42.059 0.254 0.000 0.894 36 L HN 0.193 nan 8.230 nan 0.000 0.432 37 D N -0.649 119.821 120.400 0.118 0.000 2.123 37 D HA -0.204 4.438 4.640 0.004 0.000 0.196 37 D C 2.065 178.407 176.300 0.070 0.000 0.992 37 D CA 1.366 55.426 54.000 0.101 0.000 0.833 37 D CB 0.052 40.904 40.800 0.086 0.000 0.954 37 D HN 0.520 nan 8.370 nan 0.000 0.455 38 E N -0.396 119.839 120.200 0.058 0.000 2.077 38 E HA -0.160 4.193 4.350 0.004 0.000 0.193 38 E C 2.322 178.936 176.600 0.023 0.000 0.989 38 E CA 0.699 57.123 56.400 0.041 0.000 0.800 38 E CB -0.038 29.679 29.700 0.028 0.000 0.746 38 E HN 0.422 nan 8.360 nan 0.000 0.452 39 I N 1.186 121.775 120.570 0.032 0.000 2.252 39 I HA -0.233 3.939 4.170 0.004 0.000 0.245 39 I C 2.262 178.339 176.117 -0.067 0.000 1.102 39 I CA 1.144 62.446 61.300 0.004 0.000 1.385 39 I CB -0.181 37.868 38.000 0.081 0.000 1.064 39 I HN 0.059 nan 8.210 nan 0.000 0.414 40 E N 0.423 120.581 120.200 -0.069 0.000 2.150 40 E HA -0.265 4.087 4.350 0.004 0.000 0.193 40 E C 2.007 178.414 176.600 -0.322 0.000 0.985 40 E CA 0.922 57.138 56.400 -0.306 0.000 0.814 40 E CB -0.085 29.477 29.700 -0.230 0.000 0.752 40 E HN 0.481 nan 8.360 nan 0.000 0.466 41 E N 0.937 121.087 120.200 -0.085 0.000 2.118 41 E HA -0.198 4.154 4.350 0.004 0.000 0.195 41 E C 2.002 178.606 176.600 0.008 0.000 0.992 41 E CA 0.853 57.260 56.400 0.012 0.000 0.804 41 E CB 0.032 29.772 29.700 0.068 0.000 0.741 41 E HN 0.240 nan 8.360 nan 0.000 0.458 42 I N 0.591 121.116 120.570 -0.075 0.000 2.233 42 I HA -0.198 3.975 4.170 0.004 0.000 0.243 42 I C 2.604 178.599 176.117 -0.203 0.000 1.093 42 I CA 0.858 62.022 61.300 -0.227 0.000 1.380 42 I CB -0.415 37.356 38.000 -0.382 0.000 1.067 42 I HN 0.158 nan 8.210 nan 0.000 0.413 43 A N 0.202 122.910 122.820 -0.186 0.000 1.940 43 A HA -0.244 4.079 4.320 0.004 0.000 0.219 43 A C 1.887 179.515 177.584 0.073 0.000 1.176 43 A CA 1.683 53.650 52.037 -0.116 0.000 0.631 43 A CB -1.175 17.720 19.000 -0.174 0.000 0.814 43 A HN 0.571 nan 8.150 nan 0.000 0.446 44 H N -1.457 117.626 119.070 0.021 0.000 2.526 44 H HA 0.066 4.625 4.556 0.004 0.000 0.274 44 H C -0.232 175.133 175.328 0.063 0.000 0.999 44 H CA -0.279 55.797 56.048 0.047 0.000 1.157 44 H CB 0.229 30.026 29.762 0.059 0.000 1.407 44 H HN 0.349 nan 8.280 nan 0.000 0.568 45 D N 1.498 122.000 120.400 0.170 0.000 2.346 45 D HA -0.068 4.575 4.640 0.004 0.000 0.267 45 D C 1.156 177.545 176.300 0.148 0.000 1.320 45 D CA 0.024 54.123 54.000 0.166 0.000 0.951 45 D CB 0.610 41.540 40.800 0.216 0.000 1.079 45 D HN 0.329 nan 8.370 nan 0.000 0.509 46 S N 1.221 116.996 115.700 0.125 0.000 2.561 46 S HA -0.142 4.331 4.470 0.004 0.000 0.225 46 S C 1.790 176.444 174.600 0.090 0.000 0.977 46 S CA 0.769 59.031 58.200 0.104 0.000 0.926 46 S CB -0.406 62.838 63.200 0.074 0.000 0.769 46 S HN 0.523 nan 8.310 nan 0.000 0.533 47 T N 0.338 114.948 114.554 0.093 0.000 3.035 47 T HA 0.168 4.520 4.350 0.004 0.000 0.268 47 T C 0.701 175.452 174.700 0.084 0.000 1.109 47 T CA 0.157 62.301 62.100 0.075 0.000 1.119 47 T CB -0.772 68.136 68.868 0.066 0.000 0.900 47 T HN 0.664 nan 8.240 nan 0.000 0.503 48 I N 2.995 123.635 120.570 0.116 0.000 2.315 48 I HA 0.309 4.482 4.170 0.004 0.000 0.291 48 I C -0.197 176.011 176.117 0.152 0.000 1.006 48 I CA -1.136 60.236 61.300 0.120 0.000 1.265 48 I CB 0.851 38.929 38.000 0.130 0.000 1.387 48 I HN 0.170 nan 8.210 nan 0.000 0.475 49 D N 5.584 126.057 120.400 0.123 0.000 2.360 49 D HA -0.064 4.578 4.640 0.004 0.000 0.242 49 D C 0.660 177.138 176.300 0.296 0.000 1.184 49 D CA -0.265 53.824 54.000 0.149 0.000 0.930 49 D CB 0.866 41.700 40.800 0.057 0.000 1.161 49 D HN 0.464 nan 8.370 nan 0.000 0.447 50 F N 0.294 120.257 119.950 0.023 0.000 2.102 50 F HA -0.133 4.397 4.527 0.005 0.000 0.298 50 F C 2.471 178.300 175.800 0.049 0.000 1.105 50 F CA 0.844 58.863 58.000 0.032 0.000 1.239 50 F CB -0.908 38.110 39.000 0.030 0.000 0.991 50 F HN 0.377 nan 8.300 nan 0.000 0.474 51 E N 0.207 120.560 120.200 0.256 0.000 2.058 51 E HA -0.148 4.204 4.350 0.004 0.000 0.194 51 E C 2.389 179.115 176.600 0.211 0.000 0.997 51 E CA 1.430 57.955 56.400 0.207 0.000 0.801 51 E CB -0.502 29.283 29.700 0.143 0.000 0.746 51 E HN 0.245 nan 8.360 nan 0.000 0.450 52 S N 0.782 116.536 115.700 0.092 0.000 2.382 52 S HA -0.150 4.323 4.470 0.004 0.000 0.228 52 S C 2.051 176.661 174.600 0.016 0.000 1.027 52 S CA 1.024 59.229 58.200 0.008 0.000 0.991 52 S CB -0.208 62.983 63.200 -0.015 0.000 0.823 52 S HN 0.415 nan 8.310 nan 0.000 0.469 53 A N 2.674 125.527 122.820 0.055 0.000 1.908 53 A HA -0.234 4.088 4.320 0.004 0.000 0.218 53 A C 2.058 179.654 177.584 0.020 0.000 1.181 53 A CA 2.005 54.048 52.037 0.009 0.000 0.627 53 A CB -0.622 18.373 19.000 -0.008 0.000 0.818 53 A HN 0.714 nan 8.150 nan 0.000 0.445 54 K N -1.422 119.022 120.400 0.073 0.000 2.097 54 K HA -0.188 4.134 4.320 0.004 0.000 0.205 54 K C 1.766 178.402 176.600 0.061 0.000 1.050 54 K CA 1.728 58.046 56.287 0.053 0.000 0.938 54 K CB -0.591 31.939 32.500 0.050 0.000 0.718 54 K HN 0.485 nan 8.250 nan 0.000 0.442 55 H N 1.041 120.124 119.070 0.022 0.000 2.353 55 H HA -0.073 4.484 4.556 0.003 0.000 0.300 55 H C 2.091 177.464 175.328 0.075 0.000 1.090 55 H CA 2.030 58.120 56.048 0.070 0.000 1.327 55 H CB -0.141 29.665 29.762 0.074 0.000 1.383 55 H HN 0.463 nan 8.280 nan 0.000 0.508 56 I N -1.015 119.547 120.570 -0.014 0.000 2.277 56 I HA -0.111 4.061 4.170 0.004 0.000 0.243 56 I C 1.575 177.879 176.117 0.312 0.000 1.094 56 I CA 1.283 62.633 61.300 0.084 0.000 1.393 56 I CB -0.066 37.746 38.000 -0.312 0.000 1.078 56 I HN 0.107 nan 8.210 nan 0.000 0.417 57 L N 0.680 121.969 121.223 0.109 0.000 2.131 57 L HA -0.041 4.301 4.340 0.004 0.000 0.206 57 L C 1.412 178.295 176.870 0.022 0.000 1.087 57 L CA 0.955 55.827 54.840 0.053 0.000 0.767 57 L CB -0.560 41.488 42.059 -0.018 0.000 0.917 57 L HN 0.285 nan 8.230 nan 0.000 0.441 58 D N -0.585 119.827 120.400 0.019 0.000 2.328 58 D HA -0.002 4.641 4.640 0.004 0.000 0.221 58 D C 0.179 176.467 176.300 -0.020 0.000 1.072 58 D CA 0.153 54.142 54.000 -0.018 0.000 0.850 58 D CB -0.151 40.629 40.800 -0.032 0.000 0.922 58 D HN 0.281 nan 8.370 nan 0.000 0.516 59 D N -0.072 120.337 120.400 0.015 0.000 2.472 59 D HA 0.115 4.757 4.640 0.004 0.000 0.237 59 D C 1.473 177.699 176.300 -0.123 0.000 1.141 59 D CA -0.024 53.961 54.000 -0.025 0.000 0.875 59 D CB 1.137 41.921 40.800 -0.028 0.000 1.192 59 D HN -0.023 nan 8.370 nan 0.000 0.450 60 A N 3.586 126.342 122.820 -0.106 0.000 1.927 60 A HA -0.255 4.068 4.320 0.004 0.000 0.220 60 A C 1.706 179.203 177.584 -0.144 0.000 1.185 60 A CA 1.698 53.673 52.037 -0.104 0.000 0.639 60 A CB -0.560 18.394 19.000 -0.076 0.000 0.820 60 A HN 0.814 nan 8.150 nan 0.000 0.451 61 E N -1.749 118.312 120.200 -0.232 0.000 2.494 61 E HA 0.070 4.423 4.350 0.004 0.000 0.193 61 E C 1.200 177.636 176.600 -0.273 0.000 1.074 61 E CA 0.239 56.491 56.400 -0.248 0.000 0.867 61 E CB 0.079 29.602 29.700 -0.296 0.000 0.924 61 E HN 0.532 nan 8.360 nan 0.000 0.502 62 M N 0.072 119.507 119.600 -0.275 0.000 2.382 62 M HA 0.137 4.619 4.480 0.004 0.000 0.247 62 M C 1.310 177.553 176.300 -0.096 0.000 1.104 62 M CA 0.385 55.560 55.300 -0.209 0.000 1.030 62 M CB 0.193 32.656 32.600 -0.229 0.000 1.424 62 M HN -0.066 nan 8.290 nan 0.000 0.486 63 N N -0.528 118.127 118.700 -0.075 0.000 2.104 63 N HA -0.246 4.496 4.740 0.004 0.000 0.190 63 N C 1.780 177.278 175.510 -0.020 0.000 1.024 63 N CA 1.975 54.997 53.050 -0.047 0.000 0.853 63 N CB -0.115 38.349 38.487 -0.038 0.000 1.008 63 N HN 0.536 nan 8.380 nan 0.000 0.424 64 H N -0.670 118.356 119.070 -0.073 0.000 2.321 64 H HA 0.083 4.641 4.556 0.004 0.000 0.300 64 H C 1.858 177.158 175.328 -0.046 0.000 1.087 64 H CA 2.074 58.089 56.048 -0.055 0.000 1.319 64 H CB -0.384 29.345 29.762 -0.055 0.000 1.379 64 H HN 0.332 nan 8.280 nan 0.000 0.501 65 A N 0.376 123.228 122.820 0.054 0.000 1.877 65 A HA -0.126 4.197 4.320 0.004 0.000 0.216 65 A C 2.362 179.921 177.584 -0.041 0.000 1.186 65 A CA 1.548 53.590 52.037 0.009 0.000 0.620 65 A CB -0.945 18.067 19.000 0.021 0.000 0.822 65 A HN 0.462 nan 8.150 nan 0.000 0.443 66 L N 0.968 122.161 121.223 -0.051 0.000 2.042 66 L HA -0.176 4.167 4.340 0.004 0.000 0.210 66 L C 2.829 179.652 176.870 -0.077 0.000 1.076 66 L CA 2.789 57.591 54.840 -0.063 0.000 0.749 66 L CB -0.646 41.370 42.059 -0.071 0.000 0.893 66 L HN 0.541 nan 8.230 nan 0.000 0.432 67 S N -1.299 114.338 115.700 -0.105 0.000 2.382 67 S HA -0.195 4.277 4.470 0.004 0.000 0.228 67 S C 2.072 176.619 174.600 -0.089 0.000 1.027 67 S CA 1.456 59.587 58.200 -0.114 0.000 0.991 67 S CB -0.976 62.135 63.200 -0.148 0.000 0.823 67 S HN 0.479 nan 8.310 nan 0.000 0.469 68 L N 0.641 121.796 121.223 -0.112 0.000 2.056 68 L HA 0.031 4.373 4.340 0.004 0.000 0.207 68 L C 2.608 179.506 176.870 0.047 0.000 1.078 68 L CA 1.222 56.031 54.840 -0.051 0.000 0.749 68 L CB -0.491 41.521 42.059 -0.078 0.000 0.901 68 L HN 0.310 nan 8.230 nan 0.000 0.433 69 I N -0.666 119.925 120.570 0.035 0.000 2.252 69 I HA -0.281 3.891 4.170 0.004 0.000 0.245 69 I C 2.702 178.930 176.117 0.184 0.000 1.102 69 I CA 1.231 62.596 61.300 0.108 0.000 1.385 69 I CB -0.252 37.770 38.000 0.037 0.000 1.064 69 I HN 0.183 nan 8.210 nan 0.000 0.414 70 R N 0.664 121.213 120.500 0.081 0.000 2.081 70 R HA -0.195 4.148 4.340 0.004 0.000 0.235 70 R C 2.322 178.732 176.300 0.183 0.000 1.131 70 R CA 1.320 57.478 56.100 0.098 0.000 0.960 70 R CB -0.301 29.972 30.300 -0.046 0.000 0.856 70 R HN 0.280 nan 8.270 nan 0.000 0.436 71 K N 0.410 120.886 120.400 0.127 0.000 2.057 71 K HA -0.197 4.126 4.320 0.004 0.000 0.207 71 K C 1.908 178.623 176.600 0.191 0.000 1.049 71 K CA 1.466 57.832 56.287 0.132 0.000 0.931 71 K CB -0.224 32.327 32.500 0.085 0.000 0.714 71 K HN 0.046 nan 8.250 nan 0.000 0.440 72 F N 0.817 120.821 119.950 0.089 0.000 2.069 72 F HA -0.267 4.263 4.527 0.004 0.000 0.298 72 F C 2.123 178.007 175.800 0.140 0.000 1.113 72 F CA 1.798 59.857 58.000 0.098 0.000 1.214 72 F CB -0.842 38.211 39.000 0.089 0.000 0.978 72 F HN 0.170 nan 8.300 nan 0.000 0.474 73 Y N 0.264 120.553 120.300 -0.018 0.000 2.128 73 Y HA -0.235 4.318 4.550 0.005 0.000 0.284 73 Y C 2.527 178.371 175.900 -0.092 0.000 1.154 73 Y CA 2.213 60.246 58.100 -0.110 0.000 1.149 73 Y CB -1.122 37.360 38.460 0.037 0.000 0.976 73 Y HN 0.021 nan 8.280 nan 0.000 0.505 74 V N 0.909 120.807 119.914 -0.027 0.000 2.295 74 V HA -0.321 3.801 4.120 0.004 0.000 0.246 74 V C 1.743 177.754 176.094 -0.138 0.000 1.049 74 V CA 2.720 64.955 62.300 -0.110 0.000 1.024 74 V CB -0.688 31.211 31.823 0.126 0.000 0.648 74 V HN 0.642 nan 8.190 nan 0.000 0.447 75 N N -0.293 118.353 118.700 -0.091 0.000 2.188 75 N HA -0.154 4.588 4.740 0.004 0.000 0.184 75 N C 1.696 177.120 175.510 -0.143 0.000 1.018 75 N CA 1.331 54.335 53.050 -0.076 0.000 0.858 75 N CB -0.191 38.289 38.487 -0.011 0.000 0.989 75 N HN 0.438 nan 8.380 nan 0.000 0.426 76 L N 1.120 122.166 121.223 -0.295 0.000 2.027 76 L HA 0.042 4.384 4.340 0.004 0.000 0.206 76 L C 2.172 178.950 176.870 -0.153 0.000 1.074 76 L CA 1.628 56.279 54.840 -0.315 0.000 0.745 76 L CB -1.134 40.541 42.059 -0.640 0.000 0.898 76 L HN 0.096 nan 8.230 nan 0.000 0.433 77 G N -0.602 108.085 108.800 -0.187 0.000 2.440 77 G HA2 -0.294 3.668 3.960 0.004 0.000 0.218 77 G HA3 -0.294 3.668 3.960 0.004 0.000 0.218 77 G C 1.532 176.455 174.900 0.040 0.000 1.154 77 G CA 1.156 46.236 45.100 -0.033 0.000 0.767 77 G HN 0.429 nan 8.290 nan 0.000 0.552 78 M N -0.102 119.478 119.600 -0.033 0.000 2.086 78 M HA -0.019 4.463 4.480 0.004 0.000 0.261 78 M C 2.527 178.835 176.300 0.013 0.000 1.067 78 M CA 1.690 56.988 55.300 -0.003 0.000 1.116 78 M CB -0.273 32.316 32.600 -0.018 0.000 1.348 78 M HN 0.163 nan 8.290 nan 0.000 0.407 79 K N 0.901 121.299 120.400 -0.003 0.000 2.057 79 K HA -0.072 4.250 4.320 0.004 0.000 0.206 79 K C 1.788 178.409 176.600 0.034 0.000 1.050 79 K CA 1.042 57.330 56.287 0.002 0.000 0.935 79 K CB -0.092 32.397 32.500 -0.019 0.000 0.715 79 K HN 0.232 nan 8.250 nan 0.000 0.439 80 L N 0.761 122.031 121.223 0.078 0.000 2.017 80 L HA -0.213 4.129 4.340 0.004 0.000 0.208 80 L C 2.350 179.370 176.870 0.251 0.000 1.073 80 L CA 1.497 56.445 54.840 0.180 0.000 0.745 80 L CB -0.377 41.825 42.059 0.238 0.000 0.894 80 L HN 0.303 nan 8.230 nan 0.000 0.432 81 E N -0.518 119.803 120.200 0.202 0.000 2.051 81 E HA -0.234 4.118 4.350 0.004 0.000 0.192 81 E C 2.338 178.900 176.600 -0.065 0.000 0.991 81 E CA 1.172 57.568 56.400 -0.008 0.000 0.799 81 E CB -0.067 29.625 29.700 -0.013 0.000 0.748 81 E HN 0.378 nan 8.360 nan 0.000 0.449 82 M N 0.642 120.229 119.600 -0.022 0.000 2.080 82 M HA -0.181 4.302 4.480 0.004 0.000 0.260 82 M C 1.988 178.265 176.300 -0.039 0.000 1.068 82 M CA 1.615 56.894 55.300 -0.036 0.000 1.109 82 M CB -0.867 31.721 32.600 -0.020 0.000 1.342 82 M HN 0.112 nan 8.290 nan 0.000 0.405 83 E N -0.282 119.910 120.200 -0.014 0.000 2.072 83 E HA -0.218 4.134 4.350 0.004 0.000 0.191 83 E C 2.052 178.635 176.600 -0.027 0.000 0.985 83 E CA 1.117 57.509 56.400 -0.013 0.000 0.801 83 E CB -0.077 29.626 29.700 0.006 0.000 0.750 83 E HN 0.202 nan 8.360 nan 0.000 0.452 84 K N 1.274 121.659 120.400 -0.026 0.000 2.097 84 K HA -0.053 4.270 4.320 0.004 0.000 0.205 84 K C 1.826 178.337 176.600 -0.148 0.000 1.050 84 K CA 1.302 57.546 56.287 -0.071 0.000 0.938 84 K CB -0.417 32.029 32.500 -0.091 0.000 0.718 84 K HN 0.089 nan 8.250 nan 0.000 0.442 85 A N 0.556 123.273 122.820 -0.171 0.000 1.873 85 A HA -0.262 4.061 4.320 0.004 0.000 0.218 85 A C 2.225 179.734 177.584 -0.126 0.000 1.193 85 A CA 2.137 54.072 52.037 -0.170 0.000 0.629 85 A CB -0.885 18.026 19.000 -0.148 0.000 0.826 85 A HN 0.481 nan 8.150 nan 0.000 0.447 86 Q N -0.276 119.469 119.800 -0.092 0.000 2.124 86 Q HA -0.158 4.185 4.340 0.004 0.000 0.202 86 Q C 1.930 177.887 176.000 -0.072 0.000 0.977 86 Q CA 2.147 57.907 55.803 -0.072 0.000 0.850 86 Q CB -0.375 28.331 28.738 -0.053 0.000 0.901 86 Q HN 0.770 nan 8.270 nan 0.000 0.429 87 E N -1.189 118.968 120.200 -0.072 0.000 2.077 87 E HA -0.157 4.195 4.350 0.004 0.000 0.193 87 E C 1.801 178.349 176.600 -0.087 0.000 0.989 87 E CA 1.386 57.747 56.400 -0.066 0.000 0.800 87 E CB 0.096 29.764 29.700 -0.053 0.000 0.746 87 E HN 0.259 nan 8.360 nan 0.000 0.452 88 V N 1.188 121.029 119.914 -0.122 0.000 2.295 88 V HA -0.280 3.842 4.120 0.004 0.000 0.246 88 V C 2.324 178.337 176.094 -0.135 0.000 1.049 88 V CA 1.717 63.922 62.300 -0.158 0.000 1.024 88 V CB -0.398 31.286 31.823 -0.232 0.000 0.648 88 V HN 0.330 nan 8.190 nan 0.000 0.447 89 I N -0.077 120.422 120.570 -0.119 0.000 2.264 89 I HA -0.220 3.952 4.170 0.004 0.000 0.248 89 I C 2.417 178.491 176.117 -0.071 0.000 1.111 89 I CA 1.476 62.719 61.300 -0.094 0.000 1.382 89 I CB -0.347 37.604 38.000 -0.083 0.000 1.060 89 I HN 0.365 nan 8.210 nan 0.000 0.418 90 E N -0.017 120.145 120.200 -0.064 0.000 2.442 90 E HA 0.042 4.394 4.350 0.004 0.000 0.195 90 E C 0.980 177.554 176.600 -0.044 0.000 1.030 90 E CA 0.118 56.489 56.400 -0.048 0.000 0.869 90 E CB 0.121 29.797 29.700 -0.041 0.000 0.857 90 E HN 0.236 nan 8.360 nan 0.000 0.505 91 S N 1.219 116.887 115.700 -0.053 0.000 2.565 91 S HA 0.037 4.509 4.470 0.004 0.000 0.274 91 S C 0.626 175.206 174.600 -0.033 0.000 1.309 91 S CA -0.573 57.601 58.200 -0.044 0.000 1.043 91 S CB 0.914 64.080 63.200 -0.057 0.000 0.939 91 S HN -0.106 nan 8.310 nan 0.000 0.504 92 D N 2.348 122.736 120.400 -0.020 0.000 2.312 92 D HA 0.073 4.715 4.640 0.004 0.000 0.211 92 D C -0.059 176.242 176.300 0.002 0.000 0.964 92 D CA 0.799 54.794 54.000 -0.009 0.000 0.877 92 D CB 0.191 40.989 40.800 -0.005 0.000 0.924 92 D HN 0.379 nan 8.370 nan 0.000 0.515 93 S N 1.105 116.804 115.700 -0.001 0.000 2.130 93 S HA 0.175 4.648 4.470 0.004 0.000 0.165 93 S C -1.825 172.778 174.600 0.006 0.000 1.677 93 S CA -0.986 57.226 58.200 0.019 0.000 1.227 93 S CB 2.117 65.329 63.200 0.019 0.000 1.115 93 S HN 0.067 nan 8.310 nan 0.000 0.452 94 P HA -0.059 nan 4.420 nan 0.000 0.217 94 P C 0.798 177.986 177.300 -0.188 0.000 1.150 94 P CA 0.995 64.019 63.100 -0.127 0.000 0.832 94 P CB 0.082 31.673 31.700 -0.183 0.000 0.787 95 W N 1.022 122.263 121.300 -0.099 0.000 2.381 95 W HA -0.035 4.627 4.660 0.004 0.000 0.301 95 W C 2.771 179.199 176.519 -0.150 0.000 1.205 95 W CA 1.199 58.466 57.345 -0.131 0.000 1.285 95 W CB -0.807 28.587 29.460 -0.109 0.000 1.133 95 W HN 0.059 nan 8.180 nan 0.000 0.521 96 E N -0.288 119.980 120.200 0.113 0.000 2.070 96 E HA -0.241 4.111 4.350 0.004 0.000 0.197 96 E C 1.867 178.443 176.600 -0.039 0.000 1.004 96 E CA 2.294 58.707 56.400 0.021 0.000 0.805 96 E CB -0.221 29.493 29.700 0.024 0.000 0.744 96 E HN 0.100 nan 8.360 nan 0.000 0.451 97 T N 1.365 115.887 114.554 -0.054 0.000 2.708 97 T HA -0.180 4.172 4.350 0.004 0.000 0.266 97 T C 1.782 176.415 174.700 -0.111 0.000 1.037 97 T CA 1.218 63.273 62.100 -0.076 0.000 1.146 97 T CB -0.328 68.489 68.868 -0.085 0.000 0.865 97 T HN 0.130 nan 8.240 nan 0.000 0.435 98 L N 1.292 122.399 121.223 -0.194 0.000 2.012 98 L HA -0.044 4.298 4.340 0.004 0.000 0.210 98 L C 2.425 179.118 176.870 -0.296 0.000 1.073 98 L CA 1.744 56.429 54.840 -0.258 0.000 0.748 98 L CB -0.412 41.398 42.059 -0.416 0.000 0.891 98 L HN 0.081 nan 8.230 nan 0.000 0.431 99 R N -0.840 119.404 120.500 -0.427 0.000 2.189 99 R HA -0.063 4.280 4.340 0.004 0.000 0.223 99 R C 2.152 178.297 176.300 -0.257 0.000 1.092 99 R CA 1.122 56.785 56.100 -0.727 0.000 0.989 99 R CB -0.415 29.594 30.300 -0.485 0.000 0.876 99 R HN 0.632 nan 8.270 nan 0.000 0.457 100 S N 0.027 115.675 115.700 -0.087 0.000 2.603 100 S HA -0.034 4.439 4.470 0.004 0.000 0.220 100 S C 0.484 175.149 174.600 0.109 0.000 0.967 100 S CA -0.410 57.799 58.200 0.015 0.000 0.920 100 S CB -0.283 62.924 63.200 0.012 0.000 0.773 100 S HN 0.186 nan 8.310 nan 0.000 0.529 101 F N 2.967 122.906 119.950 -0.017 0.000 2.608 101 F HA 0.177 4.706 4.527 0.004 0.000 0.380 101 F C 1.271 177.141 175.800 0.116 0.000 1.083 101 F CA -1.492 56.541 58.000 0.055 0.000 1.266 101 F CB 0.065 39.112 39.000 0.079 0.000 1.076 101 F HN 0.147 nan 8.300 nan 0.000 0.574 102 Y N 5.167 125.059 120.300 -0.680 0.000 2.151 102 Y HA -0.255 4.297 4.550 0.004 0.000 0.284 102 Y C 1.447 176.998 175.900 -0.581 0.000 1.166 102 Y CA 2.049 59.750 58.100 -0.666 0.000 1.163 102 Y CB -0.450 37.487 38.460 -0.873 0.000 0.974 102 Y HN 0.550 nan 8.280 nan 0.000 0.511 103 F N -2.067 117.484 119.950 -0.665 0.000 2.765 103 F HA 0.060 4.590 4.527 0.004 0.000 0.302 103 F C 1.850 177.740 175.800 0.151 0.000 1.111 103 F CA -0.488 57.363 58.000 -0.249 0.000 1.359 103 F CB -1.262 37.733 39.000 -0.008 0.000 1.097 103 F HN 0.067 nan 8.300 nan 0.000 0.577 104 Y N 2.573 123.005 120.300 0.219 0.000 2.040 104 Y HA -0.247 4.306 4.550 0.004 0.000 0.275 104 Y C -0.676 175.388 175.900 0.274 0.000 1.171 104 Y CA 2.301 60.601 58.100 0.333 0.000 1.123 104 Y CB -1.671 36.937 38.460 0.246 0.000 0.963 104 Y HN -0.028 nan 8.280 nan 0.000 0.493 105 P HA -0.144 nan 4.420 nan 0.000 0.218 105 P C 1.126 178.441 177.300 0.026 0.000 1.148 105 P CA 2.136 65.285 63.100 0.081 0.000 0.822 105 P CB -0.098 31.660 31.700 0.097 0.000 0.784 106 R N -1.557 118.981 120.500 0.063 0.000 2.081 106 R HA -0.151 4.192 4.340 0.004 0.000 0.235 106 R C 2.348 178.621 176.300 -0.045 0.000 1.131 106 R CA 1.421 57.522 56.100 0.000 0.000 0.960 106 R CB -1.120 29.175 30.300 -0.008 0.000 0.856 106 R HN 0.280 nan 8.270 nan 0.000 0.436 107 Y N 1.259 121.524 120.300 -0.058 0.000 2.207 107 Y HA -0.208 4.345 4.550 0.005 0.000 0.287 107 Y C 2.305 178.146 175.900 -0.098 0.000 1.156 107 Y CA 1.223 59.276 58.100 -0.078 0.000 1.182 107 Y CB -0.259 38.150 38.460 -0.085 0.000 0.979 107 Y HN 0.004 nan 8.280 nan 0.000 0.521 108 L N -0.318 120.901 121.223 -0.007 0.000 2.046 108 L HA -0.247 4.095 4.340 0.004 0.000 0.208 108 L C 2.472 179.363 176.870 0.035 0.000 1.077 108 L CA 1.861 56.701 54.840 -0.000 0.000 0.747 108 L CB -0.506 41.525 42.059 -0.047 0.000 0.896 108 L HN 0.295 nan 8.230 nan 0.000 0.432 109 E N 0.355 120.554 120.200 -0.001 0.000 2.072 109 E HA -0.241 4.111 4.350 0.004 0.000 0.190 109 E C 2.232 178.811 176.600 -0.036 0.000 0.982 109 E CA 0.750 57.142 56.400 -0.014 0.000 0.803 109 E CB 0.035 29.716 29.700 -0.031 0.000 0.755 109 E HN 0.248 nan 8.360 nan 0.000 0.453 110 L N 0.932 122.116 121.223 -0.066 0.000 2.012 110 L HA -0.194 4.148 4.340 0.004 0.000 0.210 110 L C 2.142 178.971 176.870 -0.069 0.000 1.073 110 L CA 1.515 56.296 54.840 -0.099 0.000 0.748 110 L CB -0.478 41.477 42.059 -0.173 0.000 0.891 110 L HN 0.262 nan 8.230 nan 0.000 0.431 111 L N -0.489 120.729 121.223 -0.008 0.000 2.093 111 L HA -0.191 4.151 4.340 0.004 0.000 0.208 111 L C 2.534 179.347 176.870 -0.094 0.000 1.085 111 L CA 1.591 56.427 54.840 -0.008 0.000 0.755 111 L CB -1.104 41.039 42.059 0.140 0.000 0.904 111 L HN 0.410 nan 8.230 nan 0.000 0.435 112 K N -0.302 120.112 120.400 0.024 0.000 2.032 112 K HA -0.189 4.133 4.320 0.004 0.000 0.209 112 K C 1.831 178.366 176.600 -0.108 0.000 1.048 112 K CA 1.401 57.700 56.287 0.021 0.000 0.927 112 K CB -0.103 32.432 32.500 0.058 0.000 0.712 112 K HN 0.321 nan 8.250 nan 0.000 0.441 113 N N 1.292 119.926 118.700 -0.110 0.000 2.061 113 N HA -0.194 4.548 4.740 0.004 0.000 0.193 113 N C 1.625 177.003 175.510 -0.220 0.000 1.030 113 N CA 1.530 54.498 53.050 -0.137 0.000 0.856 113 N CB -0.254 38.162 38.487 -0.119 0.000 1.023 113 N HN 0.349 nan 8.380 nan 0.000 0.424 114 E N 0.393 120.433 120.200 -0.267 0.000 2.107 114 E HA 0.016 4.368 4.350 0.004 0.000 0.191 114 E C 1.941 178.037 176.600 -0.841 0.000 0.982 114 E CA 0.871 57.045 56.400 -0.378 0.000 0.809 114 E CB -0.069 29.510 29.700 -0.202 0.000 0.756 114 E HN 0.362 nan 8.360 nan 0.000 0.459 115 A N 1.417 123.664 122.820 -0.956 0.000 1.930 115 A HA -0.077 4.245 4.320 0.004 0.000 0.217 115 A C 2.336 179.488 177.584 -0.721 0.000 1.175 115 A CA 1.556 52.788 52.037 -1.340 0.000 0.627 115 A CB -0.482 17.986 19.000 -0.887 0.000 0.815 115 A HN 0.286 nan 8.150 nan 0.000 0.443 116 A N -0.423 122.154 122.820 -0.406 0.000 1.872 116 A HA 0.033 4.356 4.320 0.004 0.000 0.214 116 A C 2.115 179.567 177.584 -0.220 0.000 1.187 116 A CA 1.566 53.468 52.037 -0.224 0.000 0.614 116 A CB -0.680 18.238 19.000 -0.137 0.000 0.826 116 A HN 0.666 nan 8.150 nan 0.000 0.442 117 L N 0.049 121.120 121.223 -0.253 0.000 2.042 117 L HA -0.061 4.281 4.340 0.004 0.000 0.210 117 L C 2.134 178.905 176.870 -0.164 0.000 1.076 117 L CA 2.370 57.100 54.840 -0.183 0.000 0.749 117 L CB -0.642 41.306 42.059 -0.185 0.000 0.893 117 L HN 0.296 nan 8.230 nan 0.000 0.432 118 G N -1.864 106.747 108.800 -0.315 0.000 3.042 118 G HA2 0.012 3.975 3.960 0.004 0.000 0.212 118 G HA3 0.012 3.975 3.960 0.004 0.000 0.212 118 G C 0.528 175.447 174.900 0.032 0.000 1.166 118 G CA -0.160 44.871 45.100 -0.116 0.000 0.767 118 G HN 0.404 nan 8.290 nan 0.000 0.546 119 R N -0.554 119.893 120.500 -0.087 0.000 3.251 119 R HA -0.152 4.191 4.340 0.004 0.000 0.249 119 R C -0.647 175.774 176.300 0.201 0.000 0.949 119 R CA 0.044 56.167 56.100 0.037 0.000 0.645 119 R CB -2.070 28.282 30.300 0.086 0.000 1.065 119 R HN 0.238 nan 8.270 nan 0.000 0.452 120 F N 0.850 120.801 119.950 0.002 0.000 2.529 120 F HA 0.179 4.708 4.527 0.005 0.000 0.365 120 F C 1.496 177.334 175.800 0.063 0.000 1.102 120 F CA -0.065 57.944 58.000 0.015 0.000 1.271 120 F CB 0.362 39.332 39.000 -0.050 0.000 1.120 120 F HN -0.044 nan 8.300 nan 0.000 0.579 121 R N 2.392 123.048 120.500 0.261 0.000 2.670 121 R HA 0.370 4.712 4.340 0.004 0.000 0.289 121 R C -0.185 176.198 176.300 0.140 0.000 0.965 121 R CA -1.157 55.047 56.100 0.174 0.000 0.899 121 R CB 2.029 32.404 30.300 0.125 0.000 1.173 121 R HN 0.631 nan 8.270 nan 0.000 0.456 122 R N 0.131 120.704 120.500 0.123 0.000 2.585 122 R HA 0.091 4.433 4.340 0.004 0.000 0.275 122 R C 1.024 177.363 176.300 0.064 0.000 1.018 122 R CA 1.444 57.599 56.100 0.091 0.000 1.072 122 R CB 0.113 30.452 30.300 0.065 0.000 0.953 122 R HN 0.996 nan 8.270 nan 0.000 0.419 123 G N 1.813 110.644 108.800 0.052 0.000 2.241 123 G HA2 -0.304 3.659 3.960 0.004 0.000 0.244 123 G HA3 -0.304 3.659 3.960 0.004 0.000 0.244 123 G C 0.075 174.996 174.900 0.035 0.000 0.998 123 G CA -0.004 45.119 45.100 0.039 0.000 0.621 123 G HN 0.631 nan 8.290 nan 0.000 0.519 124 E N 0.724 120.946 120.200 0.036 0.000 2.418 124 E HA 0.345 4.697 4.350 0.004 0.000 0.261 124 E C 0.619 177.225 176.600 0.010 0.000 1.070 124 E CA -0.117 56.298 56.400 0.026 0.000 0.931 124 E CB 0.445 30.160 29.700 0.025 0.000 0.954 124 E HN 0.332 nan 8.360 nan 0.000 0.439 125 R N 0.892 121.411 120.500 0.031 0.000 2.254 125 R HA 0.447 4.789 4.340 0.004 0.000 0.318 125 R C -0.729 175.598 176.300 0.046 0.000 1.031 125 R CA -0.350 55.780 56.100 0.049 0.000 0.905 125 R CB 1.301 31.657 30.300 0.092 0.000 1.050 125 R HN 0.419 nan 8.270 nan 0.000 0.456 126 A N 2.935 125.752 122.820 -0.006 0.000 2.365 126 A HA 0.596 4.918 4.320 0.004 0.000 0.318 126 A C -0.818 176.736 177.584 -0.049 0.000 1.091 126 A CA -0.656 51.346 52.037 -0.059 0.000 0.763 126 A CB 1.659 20.551 19.000 -0.180 0.000 1.248 126 A HN 0.451 nan 8.150 nan 0.000 0.442 127 V N 1.904 121.735 119.914 -0.138 0.000 2.495 127 V HA 0.491 4.613 4.120 0.004 0.000 0.298 127 V C -1.078 174.948 176.094 -0.114 0.000 1.031 127 V CA -0.303 61.879 62.300 -0.196 0.000 0.871 127 V CB 1.372 32.891 31.823 -0.506 0.000 0.988 127 V HN 0.783 nan 8.190 nan 0.000 0.432 128 F N 5.847 125.696 119.950 -0.167 0.000 2.427 128 F HA 0.634 5.164 4.527 0.004 0.000 0.348 128 F C -0.166 175.562 175.800 -0.119 0.000 1.125 128 F CA -0.632 57.294 58.000 -0.124 0.000 0.989 128 F CB 0.981 39.936 39.000 -0.075 0.000 1.165 128 F HN 0.354 nan 8.300 nan 0.000 0.442 129 I N 6.164 126.367 120.570 -0.612 0.000 2.312 129 I HA 0.426 4.598 4.170 0.004 0.000 0.291 129 I C 0.641 176.445 176.117 -0.523 0.000 1.031 129 I CA -0.180 60.857 61.300 -0.439 0.000 1.293 129 I CB 0.775 38.548 38.000 -0.379 0.000 1.403 129 I HN 0.919 nan 8.210 nan 0.000 0.484 130 G N 4.201 112.880 108.800 -0.202 0.000 2.580 130 G HA2 -0.148 3.814 3.960 0.004 0.000 0.204 130 G HA3 -0.148 3.814 3.960 0.004 0.000 0.204 130 G C 0.712 175.734 174.900 0.203 0.000 1.107 130 G CA -0.203 44.862 45.100 -0.060 0.000 0.881 130 G HN 0.905 nan 8.290 nan 0.000 0.497 131 G N 0.137 109.079 108.800 0.238 0.000 2.440 131 G HA2 0.433 4.396 3.960 0.004 0.000 0.218 131 G HA3 0.433 4.396 3.960 0.004 0.000 0.218 131 G C 1.753 176.724 174.900 0.118 0.000 1.154 131 G CA 1.856 47.103 45.100 0.246 0.000 0.767 131 G HN 2.383 nan 8.290 nan 0.000 0.552 132 G N -0.360 108.481 108.800 0.067 0.000 2.796 132 G HA2 -0.117 3.846 3.960 0.004 0.000 0.226 132 G HA3 -0.117 3.846 3.960 0.004 0.000 0.226 132 G C -1.180 173.704 174.900 -0.027 0.000 1.381 132 G CA 0.053 45.165 45.100 0.020 0.000 0.867 132 G HN 0.222 nan 8.290 nan 0.000 0.552 133 P HA 0.136 nan 4.420 nan 0.000 0.221 133 P C 0.796 178.015 177.300 -0.136 0.000 1.150 133 P CA 0.978 64.030 63.100 -0.081 0.000 0.800 133 P CB 0.210 31.866 31.700 -0.074 0.000 0.787 134 L N 1.315 122.432 121.223 -0.177 0.000 2.433 134 L HA 0.438 4.780 4.340 0.004 0.000 0.256 134 L C -2.554 174.151 176.870 -0.275 0.000 1.063 134 L CA -2.221 52.446 54.840 -0.288 0.000 0.922 134 L CB 1.292 43.072 42.059 -0.466 0.000 1.238 134 L HN -0.203 nan 8.230 nan 0.000 0.466 135 P HA 0.078 nan 4.420 nan 0.000 0.220 135 P C 1.068 178.201 177.300 -0.279 0.000 1.806 135 P CA -0.002 62.969 63.100 -0.215 0.000 0.976 135 P CB 0.418 32.030 31.700 -0.147 0.000 1.952 136 L N 0.493 121.506 121.223 -0.350 0.000 2.083 136 L HA -0.153 4.189 4.340 0.004 0.000 0.209 136 L C 2.112 178.834 176.870 -0.246 0.000 1.083 136 L CA 1.787 56.413 54.840 -0.357 0.000 0.752 136 L CB -0.678 40.983 42.059 -0.663 0.000 0.899 136 L HN 0.147 nan 8.230 nan 0.000 0.433 137 T N -0.792 113.575 114.554 -0.311 0.000 2.674 137 T HA -0.140 4.212 4.350 0.004 0.000 0.265 137 T C 1.696 176.224 174.700 -0.286 0.000 1.039 137 T CA 1.281 63.195 62.100 -0.310 0.000 1.150 137 T CB -0.642 67.818 68.868 -0.681 0.000 0.864 137 T HN 0.573 nan 8.240 nan 0.000 0.427 138 G N 1.431 109.992 108.800 -0.398 0.000 2.491 138 G HA2 -0.218 3.744 3.960 0.004 0.000 0.218 138 G HA3 -0.218 3.744 3.960 0.004 0.000 0.218 138 G C 1.540 176.400 174.900 -0.068 0.000 1.180 138 G CA 0.890 45.875 45.100 -0.193 0.000 0.774 138 G HN 0.494 nan 8.290 nan 0.000 0.562 139 I N 0.412 120.936 120.570 -0.077 0.000 2.127 139 I HA -0.190 3.983 4.170 0.004 0.000 0.241 139 I C 2.780 178.977 176.117 0.133 0.000 1.075 139 I CA 0.931 62.233 61.300 0.003 0.000 1.334 139 I CB -0.244 37.705 38.000 -0.085 0.000 1.040 139 I HN 0.137 nan 8.210 nan 0.000 0.405 140 L N -0.093 121.209 121.223 0.132 0.000 2.046 140 L HA -0.216 4.127 4.340 0.004 0.000 0.208 140 L C 2.518 179.579 176.870 0.319 0.000 1.077 140 L CA 1.179 56.172 54.840 0.255 0.000 0.747 140 L CB -0.568 41.636 42.059 0.241 0.000 0.896 140 L HN 0.276 nan 8.230 nan 0.000 0.432 141 L N -0.917 120.444 121.223 0.230 0.000 2.079 141 L HA -0.247 4.096 4.340 0.004 0.000 0.210 141 L C 2.807 179.800 176.870 0.206 0.000 1.081 141 L CA 1.449 56.431 54.840 0.238 0.000 0.752 141 L CB -0.466 41.617 42.059 0.041 0.000 0.896 141 L HN 0.286 nan 8.230 nan 0.000 0.433 142 S N -1.183 114.609 115.700 0.154 0.000 2.356 142 S HA -0.207 4.266 4.470 0.004 0.000 0.219 142 S C 2.052 176.743 174.600 0.152 0.000 1.036 142 S CA 0.942 59.222 58.200 0.133 0.000 0.965 142 S CB -0.194 63.073 63.200 0.112 0.000 0.864 142 S HN 0.560 nan 8.310 nan 0.000 0.471 143 H N 0.343 119.472 119.070 0.099 0.000 2.353 143 H HA 0.040 4.598 4.556 0.004 0.000 0.300 143 H C 1.718 177.037 175.328 -0.016 0.000 1.090 143 H CA 2.269 58.363 56.048 0.078 0.000 1.327 143 H CB -0.166 29.716 29.762 0.200 0.000 1.383 143 H HN 0.275 nan 8.280 nan 0.000 0.508 144 V N -1.085 118.806 119.914 -0.037 0.000 2.581 144 V HA -0.081 4.041 4.120 0.004 0.000 0.240 144 V C 1.340 177.162 176.094 -0.453 0.000 1.054 144 V CA 1.111 63.206 62.300 -0.341 0.000 1.076 144 V CB -0.396 31.162 31.823 -0.442 0.000 0.748 144 V HN 0.381 nan 8.190 nan 0.000 0.474 145 Y N 0.898 121.241 120.300 0.071 0.000 2.482 145 Y HA 0.446 4.998 4.550 0.004 0.000 0.270 145 Y C 1.970 177.902 175.900 0.054 0.000 1.152 145 Y CA 0.385 58.539 58.100 0.089 0.000 1.292 145 Y CB -0.212 38.354 38.460 0.176 0.000 1.070 145 Y HN 0.335 nan 8.280 nan 0.000 0.528 146 G N 0.936 109.795 108.800 0.098 0.000 2.225 146 G HA2 -0.339 3.623 3.960 0.004 0.000 0.267 146 G HA3 -0.339 3.623 3.960 0.004 0.000 0.267 146 G C 0.155 175.099 174.900 0.073 0.000 1.024 146 G CA 0.259 45.398 45.100 0.065 0.000 0.784 146 G HN 0.284 nan 8.290 nan 0.000 0.507 147 M N -0.774 118.876 119.600 0.083 0.000 2.247 147 M HA 0.425 4.907 4.480 0.004 0.000 0.326 147 M C 1.008 177.324 176.300 0.027 0.000 1.134 147 M CA -0.213 55.106 55.300 0.031 0.000 1.136 147 M CB 0.879 33.456 32.600 -0.039 0.000 1.454 147 M HN 0.094 nan 8.290 nan 0.000 0.467 148 R N 1.062 121.572 120.500 0.017 0.000 2.207 148 R HA 0.529 4.872 4.340 0.004 0.000 0.334 148 R C -1.361 174.948 176.300 0.015 0.000 1.013 148 R CA -0.443 55.670 56.100 0.022 0.000 0.858 148 R CB 0.737 31.053 30.300 0.027 0.000 1.094 148 R HN 0.421 nan 8.270 nan 0.000 0.457 149 V N 3.478 123.401 119.914 0.015 0.000 2.540 149 V HA 0.302 4.425 4.120 0.004 0.000 0.302 149 V C -0.285 175.815 176.094 0.011 0.000 1.035 149 V CA -1.027 61.277 62.300 0.006 0.000 0.873 149 V CB 1.977 33.801 31.823 0.001 0.000 0.992 149 V HN 0.707 nan 8.190 nan 0.000 0.428 150 N N 2.617 121.322 118.700 0.009 0.000 2.417 150 N HA 0.523 5.265 4.740 0.004 0.000 0.274 150 N C -0.916 174.605 175.510 0.018 0.000 0.987 150 N CA -0.233 52.821 53.050 0.007 0.000 0.912 150 N CB 2.362 40.849 38.487 -0.001 0.000 1.177 150 N HN 0.394 nan 8.380 nan 0.000 0.490 151 V N 2.495 122.427 119.914 0.031 0.000 2.427 151 V HA 0.380 4.502 4.120 0.004 0.000 0.286 151 V C 0.187 176.306 176.094 0.043 0.000 1.034 151 V CA -0.693 61.654 62.300 0.080 0.000 0.893 151 V CB 1.834 33.694 31.823 0.060 0.000 0.982 151 V HN 0.270 nan 8.190 nan 0.000 0.452 152 V N 3.962 123.900 119.914 0.041 0.000 2.417 152 V HA 0.616 4.738 4.120 0.004 0.000 0.291 152 V C -0.379 175.716 176.094 0.001 0.000 1.024 152 V CA -0.518 61.776 62.300 -0.009 0.000 0.861 152 V CB 1.684 33.470 31.823 -0.061 0.000 0.985 152 V HN 0.947 nan 8.190 nan 0.000 0.436 153 E N 3.233 123.430 120.200 -0.004 0.000 2.263 153 E HA 0.425 4.778 4.350 0.004 0.000 0.268 153 E C 0.002 176.595 176.600 -0.011 0.000 0.884 153 E CA -0.509 55.890 56.400 -0.002 0.000 0.766 153 E CB 1.895 31.599 29.700 0.005 0.000 1.196 153 E HN 0.534 nan 8.360 nan 0.000 0.416 154 I N 2.208 122.770 120.570 -0.013 0.000 2.617 154 I HA 0.054 4.226 4.170 0.004 0.000 0.256 154 I C 0.096 176.208 176.117 -0.008 0.000 1.167 154 I CA 0.562 61.855 61.300 -0.013 0.000 1.469 154 I CB 0.420 38.412 38.000 -0.014 0.000 1.098 154 I HN 0.422 nan 8.210 nan 0.000 0.436 155 E N 1.379 121.575 120.200 -0.007 0.000 2.130 155 E HA 0.135 4.487 4.350 0.004 0.000 0.284 155 E C -1.760 174.835 176.600 -0.009 0.000 1.018 155 E CA -1.781 54.615 56.400 -0.006 0.000 0.817 155 E CB 1.272 30.970 29.700 -0.005 0.000 1.078 155 E HN 0.158 nan 8.360 nan 0.000 0.396 156 P HA -0.163 nan 4.420 nan 0.000 0.216 156 P C 0.604 177.896 177.300 -0.013 0.000 1.153 156 P CA 1.137 64.231 63.100 -0.011 0.000 0.858 156 P CB 0.440 32.134 31.700 -0.009 0.000 0.789 157 D N -1.467 118.925 120.400 -0.013 0.000 2.183 157 D HA -0.087 4.555 4.640 0.004 0.000 0.203 157 D C 1.859 178.147 176.300 -0.021 0.000 0.969 157 D CA 0.803 54.794 54.000 -0.016 0.000 0.842 157 D CB -0.479 40.313 40.800 -0.014 0.000 0.957 157 D HN 0.059 nan 8.370 nan 0.000 0.484 158 I N 1.185 121.744 120.570 -0.019 0.000 2.202 158 I HA -0.139 4.034 4.170 0.004 0.000 0.242 158 I C 2.475 178.576 176.117 -0.027 0.000 1.091 158 I CA 0.591 61.877 61.300 -0.023 0.000 1.368 158 I CB -1.437 36.553 38.000 -0.016 0.000 1.058 158 I HN -0.119 nan 8.210 nan 0.000 0.410 159 A N 0.564 123.371 122.820 -0.020 0.000 1.892 159 A HA -0.265 4.058 4.320 0.004 0.000 0.218 159 A C 2.320 179.887 177.584 -0.028 0.000 1.188 159 A CA 2.071 54.096 52.037 -0.021 0.000 0.631 159 A CB -0.806 18.184 19.000 -0.016 0.000 0.822 159 A HN 0.451 nan 8.150 nan 0.000 0.447 160 E N -0.586 119.598 120.200 -0.027 0.000 2.085 160 E HA -0.156 4.197 4.350 0.004 0.000 0.194 160 E C 1.992 178.569 176.600 -0.039 0.000 0.994 160 E CA 1.057 57.439 56.400 -0.029 0.000 0.801 160 E CB -0.210 29.475 29.700 -0.025 0.000 0.743 160 E HN 0.597 nan 8.360 nan 0.000 0.453 161 L N 0.634 121.831 121.223 -0.043 0.000 2.017 161 L HA -0.217 4.125 4.340 0.004 0.000 0.208 161 L C 2.549 179.376 176.870 -0.071 0.000 1.073 161 L CA 1.831 56.638 54.840 -0.056 0.000 0.745 161 L CB -0.495 41.531 42.059 -0.055 0.000 0.894 161 L HN 0.290 nan 8.230 nan 0.000 0.432 162 S N -0.548 115.111 115.700 -0.069 0.000 2.382 162 S HA -0.242 4.230 4.470 0.004 0.000 0.228 162 S C 1.975 176.527 174.600 -0.081 0.000 1.027 162 S CA 0.957 59.107 58.200 -0.084 0.000 0.991 162 S CB -0.471 62.688 63.200 -0.070 0.000 0.823 162 S HN 0.425 nan 8.310 nan 0.000 0.469 163 R N 1.396 121.860 120.500 -0.060 0.000 2.096 163 R HA 0.043 4.385 4.340 0.004 0.000 0.235 163 R C 2.524 178.787 176.300 -0.061 0.000 1.127 163 R CA 1.565 57.633 56.100 -0.053 0.000 0.968 163 R CB -0.266 30.012 30.300 -0.038 0.000 0.861 163 R HN 0.502 nan 8.270 nan 0.000 0.440 164 K N 0.135 120.496 120.400 -0.065 0.000 2.148 164 K HA -0.068 4.254 4.320 0.004 0.000 0.204 164 K C 2.037 178.580 176.600 -0.096 0.000 1.050 164 K CA 1.046 57.291 56.287 -0.069 0.000 0.942 164 K CB 0.008 32.470 32.500 -0.063 0.000 0.724 164 K HN -0.008 nan 8.250 nan 0.000 0.446 165 V N 1.762 121.604 119.914 -0.120 0.000 2.295 165 V HA -0.249 3.874 4.120 0.004 0.000 0.246 165 V C 2.155 178.140 176.094 -0.182 0.000 1.049 165 V CA 1.653 63.852 62.300 -0.169 0.000 1.024 165 V CB -0.370 31.335 31.823 -0.196 0.000 0.648 165 V HN 0.251 nan 8.190 nan 0.000 0.447 166 I N 0.031 120.514 120.570 -0.144 0.000 2.208 166 I HA -0.293 3.879 4.170 0.004 0.000 0.245 166 I C 2.619 178.683 176.117 -0.088 0.000 1.097 166 I CA 2.126 63.353 61.300 -0.120 0.000 1.363 166 I CB -0.354 37.599 38.000 -0.079 0.000 1.051 166 I HN 0.428 nan 8.210 nan 0.000 0.413 167 E N 1.032 121.189 120.200 -0.071 0.000 2.072 167 E HA -0.189 4.164 4.350 0.004 0.000 0.191 167 E C 2.318 178.886 176.600 -0.054 0.000 0.985 167 E CA 1.294 57.666 56.400 -0.046 0.000 0.801 167 E CB -0.270 29.406 29.700 -0.039 0.000 0.750 167 E HN 0.494 nan 8.360 nan 0.000 0.452 168 G N 1.038 109.785 108.800 -0.087 0.000 2.442 168 G HA2 -0.232 3.730 3.960 0.004 0.000 0.219 168 G HA3 -0.232 3.730 3.960 0.004 0.000 0.219 168 G C 1.481 176.309 174.900 -0.119 0.000 1.141 168 G CA 0.712 45.752 45.100 -0.099 0.000 0.763 168 G HN 0.242 nan 8.290 nan 0.000 0.554 169 L N 0.275 121.389 121.223 -0.182 0.000 2.558 169 L HA 0.258 4.601 4.340 0.004 0.000 0.225 169 L C 2.002 178.921 176.870 0.081 0.000 1.128 169 L CA 0.367 55.062 54.840 -0.242 0.000 0.868 169 L CB -0.023 41.686 42.059 -0.583 0.000 1.006 169 L HN 0.338 nan 8.230 nan 0.000 0.454 170 G N 0.720 109.550 108.800 0.050 0.000 2.221 170 G HA2 -0.248 3.714 3.960 0.004 0.000 0.265 170 G HA3 -0.248 3.714 3.960 0.004 0.000 0.265 170 G C 0.126 175.108 174.900 0.136 0.000 1.041 170 G CA 0.142 45.301 45.100 0.099 0.000 0.807 170 G HN 0.126 nan 8.290 nan 0.000 0.502 171 V N 1.008 120.987 119.914 0.109 0.000 2.432 171 V HA 0.340 4.463 4.120 0.004 0.000 0.271 171 V C 0.411 176.558 176.094 0.088 0.000 1.046 171 V CA -0.629 61.755 62.300 0.142 0.000 0.945 171 V CB 1.337 33.232 31.823 0.120 0.000 0.992 171 V HN 0.292 nan 8.190 nan 0.000 0.471 172 D N 3.100 123.558 120.400 0.098 0.000 2.348 172 D HA 0.500 5.142 4.640 0.004 0.000 0.249 172 D C 1.144 177.480 176.300 0.060 0.000 1.110 172 D CA 0.891 54.930 54.000 0.064 0.000 0.967 172 D CB 1.511 42.345 40.800 0.057 0.000 1.139 172 D HN 0.845 nan 8.370 nan 0.000 0.466 173 G N -0.417 108.407 108.800 0.041 0.000 2.153 173 G HA2 -0.196 3.767 3.960 0.004 0.000 0.252 173 G HA3 -0.196 3.767 3.960 0.004 0.000 0.252 173 G C -0.176 174.743 174.900 0.032 0.000 0.994 173 G CA 0.235 45.357 45.100 0.037 0.000 0.698 173 G HN 0.393 nan 8.290 nan 0.000 0.521 174 V N 1.183 121.111 119.914 0.025 0.000 2.380 174 V HA 0.452 4.575 4.120 0.004 0.000 0.286 174 V C 0.122 176.217 176.094 0.002 0.000 1.015 174 V CA -1.127 61.179 62.300 0.011 0.000 0.834 174 V CB 1.622 33.446 31.823 0.002 0.000 1.009 174 V HN 0.439 nan 8.190 nan 0.000 0.428 175 N N 3.278 121.980 118.700 0.003 0.000 2.405 175 N HA 0.610 5.353 4.740 0.004 0.000 0.299 175 N C -1.344 174.164 175.510 -0.003 0.000 1.075 175 N CA -0.343 52.707 53.050 0.000 0.000 0.884 175 N CB 2.379 40.869 38.487 0.005 0.000 1.194 175 N HN 0.382 nan 8.380 nan 0.000 0.491 176 V N 4.357 124.267 119.914 -0.008 0.000 2.417 176 V HA 0.453 4.576 4.120 0.004 0.000 0.291 176 V C 0.193 176.282 176.094 -0.008 0.000 1.024 176 V CA -0.658 61.638 62.300 -0.008 0.000 0.861 176 V CB 1.291 33.104 31.823 -0.015 0.000 0.985 176 V HN 0.548 nan 8.190 nan 0.000 0.436 177 I N 3.485 124.050 120.570 -0.007 0.000 2.354 177 I HA 0.328 4.500 4.170 0.004 0.000 0.292 177 I C 0.316 176.425 176.117 -0.013 0.000 0.989 177 I CA -0.150 61.144 61.300 -0.011 0.000 1.188 177 I CB 1.858 39.848 38.000 -0.016 0.000 1.342 177 I HN 0.501 nan 8.210 nan 0.000 0.457 178 T N 5.173 119.719 114.554 -0.013 0.000 2.727 178 T HA 0.634 4.987 4.350 0.004 0.000 0.298 178 T C 0.284 174.974 174.700 -0.015 0.000 0.942 178 T CA -0.386 61.706 62.100 -0.013 0.000 0.997 178 T CB 0.923 69.784 68.868 -0.012 0.000 0.917 178 T HN 0.982 nan 8.240 nan 0.000 0.487 179 G N 3.239 112.028 108.800 -0.018 0.000 2.315 179 G HA2 0.431 4.394 3.960 0.004 0.000 0.294 179 G HA3 0.431 4.394 3.960 0.004 0.000 0.294 179 G C -1.682 173.204 174.900 -0.023 0.000 1.300 179 G CA -0.823 44.266 45.100 -0.019 0.000 0.843 179 G HN 0.642 nan 8.290 nan 0.000 0.527 180 D N -1.435 118.953 120.400 -0.020 0.000 2.539 180 D HA 0.356 4.999 4.640 0.004 0.000 0.276 180 D C 1.465 177.745 176.300 -0.033 0.000 1.206 180 D CA 0.115 54.100 54.000 -0.025 0.000 1.081 180 D CB 0.420 41.214 40.800 -0.010 0.000 1.142 180 D HN 0.515 nan 8.370 nan 0.000 0.595 181 E N -0.895 119.283 120.200 -0.037 0.000 2.338 181 E HA -0.156 4.196 4.350 0.004 0.000 0.197 181 E C 1.266 177.875 176.600 0.015 0.000 1.007 181 E CA 0.910 57.283 56.400 -0.046 0.000 0.849 181 E CB -0.930 28.725 29.700 -0.074 0.000 0.774 181 E HN 0.441 nan 8.360 nan 0.000 0.506 182 T N 1.555 116.136 114.554 0.045 0.000 3.007 182 T HA -0.052 4.300 4.350 0.004 0.000 0.270 182 T C 1.843 176.494 174.700 -0.081 0.000 1.107 182 T CA 1.184 63.325 62.100 0.068 0.000 1.118 182 T CB -0.313 68.614 68.868 0.098 0.000 0.889 182 T HN 0.335 nan 8.240 nan 0.000 0.506 183 V N 1.451 121.331 119.914 -0.058 0.000 2.720 183 V HA -0.117 4.005 4.120 0.004 0.000 0.256 183 V C 2.169 178.222 176.094 -0.067 0.000 1.082 183 V CA 1.535 63.793 62.300 -0.070 0.000 1.101 183 V CB -1.437 30.358 31.823 -0.047 0.000 0.693 183 V HN 0.731 nan 8.190 nan 0.000 0.479 184 I N -1.157 119.387 120.570 -0.044 0.000 2.700 184 I HA -0.121 4.051 4.170 0.004 0.000 0.261 184 I C 2.075 178.243 176.117 0.085 0.000 1.219 184 I CA 2.148 63.490 61.300 0.071 0.000 1.463 184 I CB -0.765 37.287 38.000 0.088 0.000 1.092 184 I HN 0.277 nan 8.210 nan 0.000 0.452 185 D N 2.213 122.466 120.400 -0.246 0.000 2.144 185 D HA -0.112 4.531 4.640 0.004 0.000 0.199 185 D C 2.165 178.381 176.300 -0.141 0.000 0.984 185 D CA 1.615 55.389 54.000 -0.376 0.000 0.834 185 D CB -0.211 40.015 40.800 -0.956 0.000 0.955 185 D HN 0.459 nan 8.370 nan 0.000 0.465 186 G N -0.729 108.009 108.800 -0.104 0.000 3.026 186 G HA2 0.226 4.188 3.960 0.004 0.000 0.208 186 G HA3 0.226 4.188 3.960 0.004 0.000 0.208 186 G C 0.331 175.241 174.900 0.016 0.000 1.169 186 G CA -0.090 44.984 45.100 -0.044 0.000 0.788 186 G HN 0.219 nan 8.290 nan 0.000 0.533 187 L N -0.333 120.942 121.223 0.086 0.000 2.341 187 L HA 0.498 4.841 4.340 0.004 0.000 0.267 187 L C -0.350 176.611 176.870 0.152 0.000 1.009 187 L CA -0.968 53.969 54.840 0.163 0.000 0.819 187 L CB 2.582 44.799 42.059 0.263 0.000 1.323 187 L HN 0.003 nan 8.230 nan 0.000 0.425 188 E N 2.496 122.755 120.200 0.099 0.000 2.197 188 E HA 0.565 4.917 4.350 0.004 0.000 0.281 188 E C -1.782 174.873 176.600 0.092 0.000 0.995 188 E CA -0.496 55.880 56.400 -0.041 0.000 0.808 188 E CB 1.172 30.855 29.700 -0.028 0.000 1.093 188 E HN 0.406 nan 8.360 nan 0.000 0.394 189 F N 1.428 121.386 119.950 0.013 0.000 2.678 189 F HA 0.383 4.913 4.527 0.004 0.000 0.308 189 F C -0.057 175.755 175.800 0.021 0.000 1.118 189 F CA -0.976 57.029 58.000 0.009 0.000 0.959 189 F CB 1.026 40.028 39.000 0.002 0.000 1.305 189 F HN 0.249 nan 8.300 nan 0.000 0.443 190 D N 0.557 121.072 120.400 0.191 0.000 2.216 190 D HA 0.042 4.685 4.640 0.004 0.000 0.208 190 D C 0.083 176.502 176.300 0.198 0.000 0.960 190 D CA 1.426 55.508 54.000 0.136 0.000 0.861 190 D CB 1.453 42.306 40.800 0.089 0.000 0.985 190 D HN 0.326 nan 8.370 nan 0.000 0.493 191 V N 0.859 120.891 119.914 0.198 0.000 2.789 191 V HA 0.537 4.660 4.120 0.004 0.000 0.311 191 V C -1.779 174.372 176.094 0.095 0.000 1.073 191 V CA -0.914 61.472 62.300 0.144 0.000 0.921 191 V CB 2.552 34.400 31.823 0.041 0.000 1.009 191 V HN -0.093 nan 8.190 nan 0.000 0.426 192 L N 6.826 128.085 121.223 0.060 0.000 2.313 192 L HA 0.752 5.095 4.340 0.004 0.000 0.283 192 L C -0.459 176.359 176.870 -0.085 0.000 1.013 192 L CA -0.251 54.506 54.840 -0.139 0.000 0.816 192 L CB 1.629 43.591 42.059 -0.162 0.000 1.236 192 L HN 0.843 nan 8.230 nan 0.000 0.419 193 M N 5.044 124.571 119.600 -0.122 0.000 2.383 193 M HA 0.564 5.046 4.480 0.004 0.000 0.325 193 M C -1.143 174.948 176.300 -0.348 0.000 1.092 193 M CA -0.878 54.367 55.300 -0.092 0.000 0.961 193 M CB 2.208 34.895 32.600 0.145 0.000 1.672 193 M HN 0.263 nan 8.290 nan 0.000 0.438 194 V N 2.448 122.188 119.914 -0.289 0.000 2.378 194 V HA 0.541 4.664 4.120 0.004 0.000 0.288 194 V C 0.306 176.196 176.094 -0.340 0.000 1.016 194 V CA -1.016 61.050 62.300 -0.390 0.000 0.840 194 V CB 1.244 32.878 31.823 -0.315 0.000 0.994 194 V HN 1.006 nan 8.190 nan 0.000 0.431 195 A N 3.914 126.402 122.820 -0.552 0.000 2.507 195 A HA 0.508 4.831 4.320 0.004 0.000 0.235 195 A C 1.681 179.228 177.584 -0.062 0.000 1.070 195 A CA 0.568 52.458 52.037 -0.246 0.000 0.768 195 A CB 0.279 19.173 19.000 -0.176 0.000 1.011 195 A HN 1.413 nan 8.150 nan 0.000 0.502 196 A N 1.081 123.905 122.820 0.007 0.000 1.978 196 A HA -0.023 4.300 4.320 0.004 0.000 0.220 196 A C 1.508 179.073 177.584 -0.032 0.000 1.170 196 A CA 1.802 53.853 52.037 0.024 0.000 0.636 196 A CB -0.385 18.607 19.000 -0.014 0.000 0.810 196 A HN 0.723 nan 8.150 nan 0.000 0.448 197 L N -0.629 120.544 121.223 -0.084 0.000 2.607 197 L HA 0.321 4.663 4.340 0.004 0.000 0.228 197 L C 1.241 178.121 176.870 0.017 0.000 1.123 197 L CA 0.387 55.160 54.840 -0.112 0.000 0.890 197 L CB -0.506 41.476 42.059 -0.129 0.000 1.103 197 L HN 0.299 nan 8.230 nan 0.000 0.468 198 A N 0.227 123.037 122.820 -0.016 0.000 2.492 198 A HA 0.415 4.738 4.320 0.004 0.000 0.254 198 A C 0.303 177.892 177.584 0.009 0.000 1.091 198 A CA 0.181 52.189 52.037 -0.048 0.000 0.768 198 A CB -0.022 18.881 19.000 -0.161 0.000 1.028 198 A HN 0.189 nan 8.150 nan 0.000 0.498 199 E N 1.914 122.122 120.200 0.014 0.000 2.408 199 E HA 0.528 4.880 4.350 0.004 0.000 0.275 199 E C -2.807 173.798 176.600 0.008 0.000 0.935 199 E CA -1.606 54.817 56.400 0.039 0.000 0.775 199 E CB 1.437 31.188 29.700 0.085 0.000 1.277 199 E HN 0.549 nan 8.360 nan 0.000 0.455 200 P HA 0.277 nan 4.420 nan 0.000 0.284 200 P C 0.473 177.792 177.300 0.033 0.000 1.253 200 P CA -0.475 62.641 63.100 0.027 0.000 0.800 200 P CB 1.175 32.887 31.700 0.020 0.000 0.961 201 K N 1.922 122.362 120.400 0.067 0.000 2.032 201 K HA -0.174 4.149 4.320 0.004 0.000 0.209 201 K C 1.935 178.649 176.600 0.190 0.000 1.048 201 K CA 1.491 57.859 56.287 0.134 0.000 0.927 201 K CB -0.365 32.232 32.500 0.161 0.000 0.712 201 K HN 0.505 nan 8.250 nan 0.000 0.441 202 R N 1.110 121.676 120.500 0.111 0.000 2.083 202 R HA -0.113 4.230 4.340 0.004 0.000 0.237 202 R C 2.469 178.832 176.300 0.105 0.000 1.137 202 R CA 1.555 57.716 56.100 0.103 0.000 0.951 202 R CB -0.135 30.192 30.300 0.045 0.000 0.851 202 R HN 0.099 nan 8.270 nan 0.000 0.434 203 R N 0.176 120.713 120.500 0.060 0.000 2.081 203 R HA -0.107 4.236 4.340 0.004 0.000 0.235 203 R C 2.105 178.422 176.300 0.027 0.000 1.131 203 R CA 1.753 57.878 56.100 0.041 0.000 0.960 203 R CB -0.243 30.070 30.300 0.022 0.000 0.856 203 R HN 0.173 nan 8.270 nan 0.000 0.436 204 V N 0.770 120.669 119.914 -0.025 0.000 2.255 204 V HA -0.262 3.861 4.120 0.004 0.000 0.247 204 V C 2.100 178.075 176.094 -0.199 0.000 1.051 204 V CA 1.971 64.175 62.300 -0.160 0.000 1.018 204 V CB -0.603 31.044 31.823 -0.293 0.000 0.641 204 V HN 0.247 nan 8.190 nan 0.000 0.445 205 F N -0.185 119.744 119.950 -0.036 0.000 2.234 205 F HA -0.058 4.473 4.527 0.006 0.000 0.299 205 F C 2.585 178.504 175.800 0.200 0.000 1.087 205 F CA 1.086 59.090 58.000 0.006 0.000 1.340 205 F CB -0.443 38.495 39.000 -0.104 0.000 1.031 205 F HN -0.029 nan 8.300 nan 0.000 0.500 206 R N 0.472 121.132 120.500 0.267 0.000 2.073 206 R HA -0.144 4.198 4.340 0.004 0.000 0.234 206 R C 1.818 178.199 176.300 0.134 0.000 1.134 206 R CA 1.559 57.764 56.100 0.175 0.000 0.952 206 R CB -1.385 28.962 30.300 0.077 0.000 0.850 206 R HN 0.412 nan 8.270 nan 0.000 0.433 207 N N 0.355 119.108 118.700 0.089 0.000 2.120 207 N HA -0.081 4.661 4.740 0.004 0.000 0.188 207 N C 1.989 177.555 175.510 0.094 0.000 1.024 207 N CA 0.918 53.999 53.050 0.052 0.000 0.852 207 N CB -0.132 38.416 38.487 0.101 0.000 1.003 207 N HN 0.111 nan 8.380 nan 0.000 0.424 208 I N 0.630 121.298 120.570 0.163 0.000 2.194 208 I HA -0.348 3.824 4.170 0.004 0.000 0.246 208 I C 2.444 178.767 176.117 0.343 0.000 1.093 208 I CA 1.172 62.619 61.300 0.245 0.000 1.355 208 I CB -0.437 37.652 38.000 0.148 0.000 1.046 208 I HN 0.395 nan 8.210 nan 0.000 0.413 209 H N 2.027 121.296 119.070 0.331 0.000 2.387 209 H HA -0.140 4.418 4.556 0.004 0.000 0.299 209 H C 2.334 177.637 175.328 -0.043 0.000 1.099 209 H CA 1.664 57.797 56.048 0.142 0.000 1.315 209 H CB 0.117 29.887 29.762 0.013 0.000 1.380 209 H HN 0.316 nan 8.280 nan 0.000 0.513 210 R N -0.704 119.741 120.500 -0.092 0.000 2.152 210 R HA -0.151 4.191 4.340 0.004 0.000 0.232 210 R C 1.006 177.111 176.300 -0.326 0.000 1.117 210 R CA 1.340 57.214 56.100 -0.376 0.000 0.981 210 R CB -0.051 29.704 30.300 -0.907 0.000 0.870 210 R HN 0.379 nan 8.270 nan 0.000 0.451 211 Y N -0.683 119.672 120.300 0.092 0.000 2.500 211 Y HA 0.213 4.766 4.550 0.004 0.000 0.246 211 Y C 0.517 176.480 175.900 0.105 0.000 1.146 211 Y CA -1.116 57.042 58.100 0.095 0.000 1.230 211 Y CB 0.463 38.999 38.460 0.126 0.000 1.214 211 Y HN -0.182 nan 8.280 nan 0.000 0.526 212 V N -2.022 118.014 119.914 0.203 0.000 3.019 212 V HA 0.751 4.873 4.120 0.004 0.000 0.317 212 V C -0.421 175.698 176.094 0.042 0.000 1.094 212 V CA -1.040 61.353 62.300 0.154 0.000 1.000 212 V CB 2.033 34.017 31.823 0.269 0.000 1.060 212 V HN 0.073 nan 8.190 nan 0.000 0.443 213 D N 0.273 120.692 120.400 0.032 0.000 2.549 213 D HA 0.359 5.001 4.640 0.004 0.000 0.270 213 D C 1.071 177.406 176.300 0.059 0.000 1.181 213 D CA 0.212 54.219 54.000 0.010 0.000 1.070 213 D CB 0.808 41.607 40.800 -0.002 0.000 1.154 213 D HN 0.779 nan 8.370 nan 0.000 0.602 214 T N -3.460 111.122 114.554 0.046 0.000 3.113 214 T HA 0.017 4.369 4.350 0.004 0.000 0.256 214 T C 0.702 175.497 174.700 0.158 0.000 1.131 214 T CA 0.328 62.483 62.100 0.092 0.000 1.074 214 T CB -0.129 68.754 68.868 0.026 0.000 0.944 214 T HN 0.332 nan 8.240 nan 0.000 0.516 215 E N 1.278 121.564 120.200 0.144 0.000 2.460 215 E HA 0.131 4.483 4.350 0.004 0.000 0.200 215 E C 0.256 177.050 176.600 0.323 0.000 1.011 215 E CA 0.190 56.682 56.400 0.153 0.000 0.912 215 E CB 0.137 29.873 29.700 0.061 0.000 0.953 215 E HN 0.418 nan 8.360 nan 0.000 0.494 216 T N 2.738 117.476 114.554 0.308 0.000 2.779 216 T HA 0.257 4.609 4.350 0.004 0.000 0.296 216 T C 0.292 175.158 174.700 0.276 0.000 0.938 216 T CA -0.355 61.910 62.100 0.274 0.000 1.119 216 T CB 0.524 69.507 68.868 0.191 0.000 0.891 216 T HN -0.118 nan 8.240 nan 0.000 0.526 217 R N 2.811 123.434 120.500 0.204 0.000 2.489 217 R HA 0.404 4.746 4.340 0.004 0.000 0.287 217 R C -0.257 176.009 176.300 -0.056 0.000 1.053 217 R CA 0.167 56.206 56.100 -0.101 0.000 1.036 217 R CB 0.029 30.367 30.300 0.063 0.000 0.966 217 R HN 0.577 nan 8.270 nan 0.000 0.432 218 I N 4.201 124.657 120.570 -0.191 0.000 2.447 218 I HA 0.356 4.529 4.170 0.004 0.000 0.287 218 I C -0.461 175.622 176.117 -0.057 0.000 1.023 218 I CA -0.408 60.864 61.300 -0.045 0.000 1.083 218 I CB 1.503 39.515 38.000 0.020 0.000 1.245 218 I HN 0.411 nan 8.210 nan 0.000 0.434 219 I N 6.999 127.568 120.570 -0.002 0.000 2.406 219 I HA 0.352 4.524 4.170 0.004 0.000 0.290 219 I C -0.872 175.268 176.117 0.037 0.000 0.999 219 I CA -0.808 60.476 61.300 -0.026 0.000 1.124 219 I CB 1.321 39.330 38.000 0.015 0.000 1.289 219 I HN 0.490 nan 8.210 nan 0.000 0.441 220 Y N 4.447 124.742 120.300 -0.009 0.000 2.549 220 Y HA 0.779 5.331 4.550 0.003 0.000 0.339 220 Y C -0.707 175.186 175.900 -0.011 0.000 1.053 220 Y CA -1.310 56.797 58.100 0.012 0.000 1.105 220 Y CB 1.037 39.602 38.460 0.174 0.000 1.258 220 Y HN 0.372 nan 8.280 nan 0.000 0.478 221 R N 1.501 122.101 120.500 0.166 0.000 2.532 221 R HA 0.661 5.003 4.340 0.004 0.000 0.295 221 R C -0.612 175.752 176.300 0.107 0.000 0.968 221 R CA -0.664 55.441 56.100 0.009 0.000 0.916 221 R CB 1.982 32.247 30.300 -0.058 0.000 1.124 221 R HN 0.952 nan 8.270 nan 0.000 0.463 222 T N 0.703 115.223 114.554 -0.057 0.000 2.654 222 T HA 0.534 4.887 4.350 0.004 0.000 0.289 222 T C -1.853 172.664 174.700 -0.306 0.000 1.062 222 T CA -0.590 61.531 62.100 0.034 0.000 1.041 222 T CB 0.842 69.857 68.868 0.245 0.000 1.417 222 T HN 0.383 nan 8.240 nan 0.000 0.510 223 Y N 0.956 121.280 120.300 0.039 0.000 2.406 223 Y HA 0.586 5.138 4.550 0.003 0.000 0.340 223 Y C 0.529 176.362 175.900 -0.111 0.000 0.975 223 Y CA -0.645 57.433 58.100 -0.036 0.000 1.056 223 Y CB 2.327 40.776 38.460 -0.018 0.000 1.210 223 Y HN 0.788 nan 8.280 nan 0.000 0.448 224 T N -0.797 113.690 114.554 -0.111 0.000 2.901 224 T HA 0.818 5.170 4.350 0.004 0.000 0.293 224 T C 0.479 174.763 174.700 -0.693 0.000 1.084 224 T CA -0.321 61.531 62.100 -0.414 0.000 1.008 224 T CB 1.646 70.219 68.868 -0.491 0.000 1.170 224 T HN 1.311 nan 8.240 nan 0.000 0.509 225 G N 1.248 109.379 108.800 -1.115 0.000 2.574 225 G HA2 -0.278 3.684 3.960 0.004 0.000 0.282 225 G HA3 -0.278 3.684 3.960 0.004 0.000 0.282 225 G C 0.680 175.414 174.900 -0.276 0.000 1.257 225 G CA 0.594 45.225 45.100 -0.781 0.000 0.956 225 G HN 0.976 nan 8.290 nan 0.000 0.560 226 M N 0.535 120.061 119.600 -0.123 0.000 2.460 226 M HA 0.146 4.628 4.480 0.004 0.000 0.263 226 M C 2.448 178.699 176.300 -0.081 0.000 1.071 226 M CA 1.640 56.889 55.300 -0.084 0.000 1.096 226 M CB -0.426 32.145 32.600 -0.047 0.000 1.408 226 M HN 0.525 nan 8.290 nan 0.000 0.463 227 R N -0.883 119.589 120.500 -0.046 0.000 2.237 227 R HA 0.020 4.362 4.340 0.004 0.000 0.219 227 R C 1.888 178.189 176.300 0.002 0.000 1.080 227 R CA 0.950 57.061 56.100 0.017 0.000 0.995 227 R CB -0.519 29.839 30.300 0.095 0.000 0.875 227 R HN 0.407 nan 8.270 nan 0.000 0.462 228 A N 0.992 123.782 122.820 -0.050 0.000 2.225 228 A HA -0.122 4.201 4.320 0.004 0.000 0.215 228 A C 1.953 179.442 177.584 -0.158 0.000 1.164 228 A CA 0.714 52.702 52.037 -0.081 0.000 0.710 228 A CB -0.539 18.412 19.000 -0.082 0.000 0.780 228 A HN 0.371 nan 8.150 nan 0.000 0.473 229 I N -0.754 119.723 120.570 -0.156 0.000 2.567 229 I HA -0.209 3.963 4.170 0.004 0.000 0.257 229 I C 1.864 177.846 176.117 -0.225 0.000 1.184 229 I CA 1.026 62.228 61.300 -0.162 0.000 1.451 229 I CB 0.025 37.937 38.000 -0.147 0.000 1.089 229 I HN 0.369 nan 8.210 nan 0.000 0.441 230 L N -0.901 120.099 121.223 -0.371 0.000 2.162 230 L HA 0.005 4.347 4.340 0.004 0.000 0.205 230 L C 0.107 176.607 176.870 -0.615 0.000 1.086 230 L CA 0.582 55.004 54.840 -0.696 0.000 0.778 230 L CB -0.148 41.241 42.059 -1.118 0.000 0.928 230 L HN 0.213 nan 8.230 nan 0.000 0.446 231 Y N -1.275 118.553 120.300 -0.787 0.000 2.620 231 Y HA 0.503 5.055 4.550 0.004 0.000 0.331 231 Y C -0.884 174.760 175.900 -0.428 0.000 1.173 231 Y CA -1.474 56.240 58.100 -0.645 0.000 1.076 231 Y CB 1.062 38.904 38.460 -1.031 0.000 1.336 231 Y HN -0.162 nan 8.280 nan 0.000 0.459 232 A N 5.701 128.160 122.820 -0.603 0.000 2.454 232 A HA 0.534 4.857 4.320 0.004 0.000 0.260 232 A C -2.633 174.934 177.584 -0.029 0.000 1.106 232 A CA -1.143 50.710 52.037 -0.308 0.000 0.780 232 A CB -0.568 18.213 19.000 -0.365 0.000 1.044 232 A HN 0.383 nan 8.150 nan 0.000 0.498 233 P HA 0.196 nan 4.420 nan 0.000 0.272 233 P C -0.361 177.007 177.300 0.113 0.000 1.230 233 P CA -0.348 62.849 63.100 0.162 0.000 0.788 233 P CB 0.469 32.221 31.700 0.086 0.000 0.949 234 V N 1.911 121.911 119.914 0.143 0.000 2.529 234 V HA 0.099 4.221 4.120 0.004 0.000 0.292 234 V C 0.982 177.058 176.094 -0.030 0.000 1.028 234 V CA 0.282 62.594 62.300 0.020 0.000 1.074 234 V CB 0.113 31.879 31.823 -0.095 0.000 0.958 234 V HN 0.722 nan 8.190 nan 0.000 0.481 235 S N 2.194 117.850 115.700 -0.073 0.000 2.632 235 S HA 0.209 4.682 4.470 0.004 0.000 0.271 235 S C 0.818 175.358 174.600 -0.099 0.000 1.260 235 S CA -0.225 57.938 58.200 -0.061 0.000 1.010 235 S CB 1.362 64.532 63.200 -0.050 0.000 0.965 235 S HN 0.772 nan 8.310 nan 0.000 0.534 236 D N 0.558 120.925 120.400 -0.054 0.000 2.178 236 D HA -0.150 4.493 4.640 0.004 0.000 0.201 236 D C 1.373 177.631 176.300 -0.069 0.000 0.980 236 D CA 1.592 55.560 54.000 -0.053 0.000 0.842 236 D CB -0.209 40.584 40.800 -0.011 0.000 0.948 236 D HN 0.783 nan 8.370 nan 0.000 0.472 237 D N -0.416 119.949 120.400 -0.059 0.000 2.144 237 D HA -0.158 4.484 4.640 0.004 0.000 0.199 237 D C 1.410 177.665 176.300 -0.075 0.000 0.984 237 D CA 1.105 55.074 54.000 -0.052 0.000 0.834 237 D CB -0.012 40.766 40.800 -0.037 0.000 0.955 237 D HN 0.109 nan 8.370 nan 0.000 0.465 238 D N 0.053 120.380 120.400 -0.121 0.000 2.158 238 D HA -0.144 4.498 4.640 0.004 0.000 0.197 238 D C 1.768 177.886 176.300 -0.303 0.000 0.995 238 D CA 0.960 54.858 54.000 -0.169 0.000 0.846 238 D CB -0.335 40.324 40.800 -0.234 0.000 0.941 238 D HN 0.588 nan 8.370 nan 0.000 0.456 239 I N -0.632 119.714 120.570 -0.372 0.000 3.858 239 I HA 0.135 4.307 4.170 0.004 0.000 0.325 239 I C 0.096 176.275 176.117 0.103 0.000 1.403 239 I CA -0.446 60.663 61.300 -0.318 0.000 1.169 239 I CB -0.404 37.297 38.000 -0.497 0.000 1.077 239 I HN -0.281 nan 8.210 nan 0.000 0.403 240 T N -0.848 113.731 114.554 0.043 0.000 2.908 240 T HA 0.370 4.722 4.350 0.004 0.000 0.301 240 T C 1.268 175.967 174.700 -0.002 0.000 1.019 240 T CA 0.422 62.537 62.100 0.025 0.000 1.152 240 T CB 0.956 69.804 68.868 -0.034 0.000 0.966 240 T HN 0.920 nan 8.240 nan 0.000 0.540 241 G N 1.838 110.601 108.800 -0.063 0.000 2.176 241 G HA2 -0.168 3.794 3.960 0.004 0.000 0.232 241 G HA3 -0.168 3.794 3.960 0.004 0.000 0.232 241 G C -0.146 174.591 174.900 -0.272 0.000 0.986 241 G CA -0.188 44.782 45.100 -0.216 0.000 0.643 241 G HN 0.748 nan 8.290 nan 0.000 0.522 242 F N 0.416 120.446 119.950 0.132 0.000 2.579 242 F HA 0.796 5.324 4.527 0.003 0.000 0.324 242 F C 0.668 176.533 175.800 0.109 0.000 1.058 242 F CA -1.038 57.050 58.000 0.148 0.000 0.944 242 F CB 1.552 40.630 39.000 0.128 0.000 1.245 242 F HN 0.230 nan 8.300 nan 0.000 0.477 243 R N 0.808 121.512 120.500 0.341 0.000 2.534 243 R HA 0.668 5.011 4.340 0.004 0.000 0.301 243 R C -1.137 175.311 176.300 0.246 0.000 0.961 243 R CA -1.012 55.231 56.100 0.238 0.000 0.871 243 R CB 1.544 31.957 30.300 0.189 0.000 1.170 243 R HN 0.615 nan 8.270 nan 0.000 0.446 244 R N 1.648 122.254 120.500 0.176 0.000 2.489 244 R HA 0.202 4.545 4.340 0.004 0.000 0.287 244 R C 0.221 176.609 176.300 0.146 0.000 1.053 244 R CA 0.580 56.762 56.100 0.136 0.000 1.036 244 R CB 1.139 31.493 30.300 0.091 0.000 0.966 244 R HN 0.887 nan 8.270 nan 0.000 0.432 245 A N 1.808 124.717 122.820 0.148 0.000 2.585 245 A HA 0.417 4.739 4.320 0.004 0.000 0.266 245 A C 0.227 177.878 177.584 0.111 0.000 1.178 245 A CA 0.258 52.408 52.037 0.188 0.000 0.966 245 A CB 0.867 20.116 19.000 0.416 0.000 1.170 245 A HN 0.806 nan 8.150 nan 0.000 0.558 246 G N -1.187 107.639 108.800 0.043 0.000 2.376 246 G HA2 0.505 4.467 3.960 0.004 0.000 0.302 246 G HA3 0.505 4.467 3.960 0.004 0.000 0.302 246 G C -1.751 173.120 174.900 -0.049 0.000 1.586 246 G CA -0.032 45.069 45.100 0.001 0.000 0.907 246 G HN 0.783 nan 8.290 nan 0.000 0.655 247 V N -0.136 119.746 119.914 -0.053 0.000 2.932 247 V HA 0.709 4.832 4.120 0.004 0.000 0.307 247 V C -0.455 175.598 176.094 -0.068 0.000 1.147 247 V CA -0.844 61.410 62.300 -0.076 0.000 0.951 247 V CB 2.041 33.838 31.823 -0.044 0.000 1.031 247 V HN 0.920 nan 8.190 nan 0.000 0.426 248 V N 5.076 124.937 119.914 -0.087 0.000 2.407 248 V HA 0.481 4.603 4.120 0.004 0.000 0.291 248 V C -0.225 175.836 176.094 -0.056 0.000 1.018 248 V CA -0.476 61.780 62.300 -0.074 0.000 0.842 248 V CB 1.574 33.339 31.823 -0.096 0.000 0.996 248 V HN 0.662 nan 8.190 nan 0.000 0.426 249 L N 7.694 128.905 121.223 -0.019 0.000 2.326 249 L HA 0.475 4.817 4.340 0.004 0.000 0.278 249 L C -1.764 175.105 176.870 -0.003 0.000 1.092 249 L CA -1.431 53.425 54.840 0.028 0.000 0.810 249 L CB 1.215 43.326 42.059 0.087 0.000 1.153 249 L HN 0.440 nan 8.230 nan 0.000 0.439 250 P HA 0.279 nan 4.420 nan 0.000 0.276 250 P C -0.935 176.347 177.300 -0.029 0.000 1.252 250 P CA -0.366 62.707 63.100 -0.045 0.000 0.802 250 P CB 1.664 33.319 31.700 -0.075 0.000 1.035 251 S N -1.673 113.992 115.700 -0.059 0.000 2.794 251 S HA 0.754 5.226 4.470 0.004 0.000 0.299 251 S C 0.467 175.002 174.600 -0.109 0.000 1.179 251 S CA -0.001 58.161 58.200 -0.064 0.000 0.838 251 S CB 0.973 64.149 63.200 -0.040 0.000 1.206 251 S HN 0.894 nan 8.310 nan 0.000 0.523 252 G N 1.573 110.309 108.800 -0.107 0.000 2.574 252 G HA2 -0.253 3.710 3.960 0.004 0.000 0.286 252 G HA3 -0.253 3.710 3.960 0.004 0.000 0.286 252 G C 0.194 174.925 174.900 -0.281 0.000 1.212 252 G CA 0.448 45.472 45.100 -0.128 0.000 0.979 252 G HN 0.785 nan 8.290 nan 0.000 0.557 253 K N 0.083 120.332 120.400 -0.251 0.000 2.374 253 K HA 0.337 4.659 4.320 0.004 0.000 0.196 253 K C 0.990 177.455 176.600 -0.226 0.000 1.023 253 K CA 0.142 56.217 56.287 -0.354 0.000 1.103 253 K CB 0.719 33.192 32.500 -0.045 0.000 0.848 253 K HN 0.352 nan 8.250 nan 0.000 0.528 254 V N 3.063 122.868 119.914 -0.182 0.000 2.673 254 V HA -0.052 4.071 4.120 0.004 0.000 0.303 254 V C 1.257 177.287 176.094 -0.107 0.000 1.046 254 V CA 0.267 62.487 62.300 -0.133 0.000 1.126 254 V CB 0.619 32.362 31.823 -0.132 0.000 0.934 254 V HN 0.251 nan 8.190 nan 0.000 0.487 255 N N 2.928 121.582 118.700 -0.076 0.000 2.439 255 N HA 0.044 4.787 4.740 0.004 0.000 0.176 255 N C 0.529 175.926 175.510 -0.188 0.000 1.029 255 N CA 0.410 53.450 53.050 -0.016 0.000 0.886 255 N CB 0.046 38.595 38.487 0.102 0.000 1.057 255 N HN 0.685 nan 8.380 nan 0.000 0.437 256 N N 0.131 118.645 118.700 -0.311 0.000 2.514 256 N HA 0.165 4.908 4.740 0.004 0.000 0.277 256 N C -0.648 174.696 175.510 -0.277 0.000 1.126 256 N CA 0.184 52.966 53.050 -0.447 0.000 0.978 256 N CB 1.005 39.249 38.487 -0.405 0.000 1.106 256 N HN -0.101 nan 8.380 nan 0.000 0.461 257 T N 1.356 115.749 114.554 -0.267 0.000 2.856 257 T HA 0.251 4.603 4.350 0.004 0.000 0.292 257 T C -0.143 174.438 174.700 -0.199 0.000 0.980 257 T CA -0.318 61.681 62.100 -0.168 0.000 1.091 257 T CB 0.726 69.530 68.868 -0.105 0.000 0.936 257 T HN 0.278 nan 8.240 nan 0.000 0.503 258 S N 2.159 117.747 115.700 -0.188 0.000 2.454 258 S HA 0.608 5.080 4.470 0.004 0.000 0.306 258 S C -0.448 173.977 174.600 -0.292 0.000 1.100 258 S CA -0.755 57.309 58.200 -0.228 0.000 1.087 258 S CB 1.201 64.297 63.200 -0.174 0.000 1.019 258 S HN 0.480 nan 8.310 nan 0.000 0.480 259 V N 3.925 123.542 119.914 -0.495 0.000 2.540 259 V HA 0.468 4.590 4.120 0.004 0.000 0.302 259 V C -0.646 175.179 176.094 -0.449 0.000 1.035 259 V CA -0.838 61.130 62.300 -0.553 0.000 0.873 259 V CB 1.645 32.908 31.823 -0.934 0.000 0.992 259 V HN 0.736 nan 8.190 nan 0.000 0.428 260 L N 7.281 128.359 121.223 -0.242 0.000 2.275 260 L HA 0.812 5.154 4.340 0.004 0.000 0.288 260 L C -0.232 176.556 176.870 -0.137 0.000 1.046 260 L CA 0.173 54.902 54.840 -0.186 0.000 0.805 260 L CB 1.447 43.432 42.059 -0.123 0.000 1.193 260 L HN 0.623 nan 8.230 nan 0.000 0.426 261 V N 1.569 121.381 119.914 -0.170 0.000 3.001 261 V HA 0.686 4.808 4.120 0.004 0.000 0.314 261 V C -0.918 175.027 176.094 -0.248 0.000 1.099 261 V CA -0.787 61.499 62.300 -0.024 0.000 0.989 261 V CB 1.871 33.792 31.823 0.164 0.000 1.040 261 V HN 0.606 nan 8.190 nan 0.000 0.434 262 F N 0.686 120.801 119.950 0.276 0.000 2.563 262 F HA 0.609 5.138 4.527 0.003 0.000 0.316 262 F C 0.295 176.302 175.800 0.345 0.000 1.076 262 F CA -0.803 57.365 58.000 0.279 0.000 0.921 262 F CB 2.109 41.204 39.000 0.159 0.000 1.209 262 F HN 0.658 nan 8.300 nan 0.000 0.462 263 K N 1.911 122.576 120.400 0.441 0.000 2.448 263 K HA 0.222 4.544 4.320 0.004 0.000 0.278 263 K C -0.693 175.927 176.600 0.033 0.000 1.009 263 K CA -0.210 56.089 56.287 0.020 0.000 0.995 263 K CB 0.384 32.797 32.500 -0.145 0.000 0.917 263 K HN 0.727 nan 8.250 nan 0.000 0.481 264 C N 4.777 124.051 119.300 -0.043 0.000 2.500 264 C HA 0.514 4.976 4.460 0.004 0.000 0.367 264 C C -1.847 173.131 174.990 -0.020 0.000 1.283 264 C CA -0.917 58.107 59.018 0.010 0.000 2.456 264 C CB 0.168 27.923 27.740 0.025 0.000 2.457 264 C HN 0.820 nan 8.230 nan 0.000 0.632 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.104 63.100 0.007 0.000 0.800 265 P CB 0.000 31.703 31.700 0.006 0.000 0.726