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 3fpg_1_B DATA FIRST_RESID 2 DATA SEQUENCE SCYIYWDKIK RIASRLEGMN YHFDEMDTSG VMPLLDEIEE IAHDSTIDFE DATA SEQUENCE SAKHILDDAE MNHALSLIRK FYVNLGMKLQ 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 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.249 58.200 0.082 0.000 1.107 2 S CB 0.000 63.136 63.200 -0.107 0.000 0.593 3 C N 0.974 119.950 119.300 -0.540 0.000 3.463 3 C HA 0.571 5.033 4.460 0.004 0.000 0.283 3 C C -0.585 174.057 174.990 -0.581 0.000 2.452 3 C CA -0.848 57.942 59.018 -0.380 0.000 1.624 3 C CB -2.356 25.255 27.740 -0.215 0.000 3.368 3 C HN 0.615 nan 8.230 nan 0.000 0.407 4 Y N 2.363 122.148 120.300 -0.858 0.000 2.620 4 Y HA 0.210 4.761 4.550 0.002 0.000 0.330 4 Y C 1.971 177.682 175.900 -0.314 0.000 1.186 4 Y CA 0.418 58.121 58.100 -0.661 0.000 1.467 4 Y CB 0.407 38.286 38.460 -0.967 0.000 1.262 4 Y HN 0.547 nan 8.280 nan 0.000 0.550 5 I N -0.373 120.164 120.570 -0.055 0.000 2.493 5 I HA -0.256 3.916 4.170 0.004 0.000 0.254 5 I C 1.276 177.457 176.117 0.106 0.000 1.160 5 I CA 1.308 62.604 61.300 -0.008 0.000 1.445 5 I CB -0.433 37.519 38.000 -0.080 0.000 1.086 5 I HN 0.478 nan 8.210 nan 0.000 0.433 6 Y N 0.811 121.143 120.300 0.052 0.000 2.403 6 Y HA -0.148 4.404 4.550 0.003 0.000 0.291 6 Y C 2.138 178.164 175.900 0.209 0.000 1.143 6 Y CA 0.582 58.730 58.100 0.081 0.000 1.257 6 Y CB -0.605 37.869 38.460 0.023 0.000 0.984 6 Y HN 0.303 nan 8.280 nan 0.000 0.550 7 W N 0.186 121.632 121.300 0.243 0.000 2.355 7 W HA -0.178 4.484 4.660 0.003 0.000 0.309 7 W C 2.331 178.917 176.519 0.112 0.000 1.206 7 W CA 1.487 58.928 57.345 0.159 0.000 1.284 7 W CB -1.270 28.286 29.460 0.161 0.000 1.145 7 W HN 0.136 nan 8.180 nan 0.000 0.502 8 D N -0.294 120.319 120.400 0.355 0.000 2.144 8 D HA -0.154 4.488 4.640 0.004 0.000 0.199 8 D C 1.997 178.396 176.300 0.165 0.000 0.984 8 D CA 1.542 55.666 54.000 0.208 0.000 0.834 8 D CB 0.005 40.898 40.800 0.155 0.000 0.955 8 D HN -0.025 nan 8.370 nan 0.000 0.465 9 K N -0.277 120.240 120.400 0.194 0.000 2.057 9 K HA -0.095 4.227 4.320 0.004 0.000 0.207 9 K C 2.251 178.920 176.600 0.116 0.000 1.049 9 K CA 0.932 57.314 56.287 0.158 0.000 0.931 9 K CB -0.101 32.536 32.500 0.228 0.000 0.714 9 K HN 0.292 nan 8.250 nan 0.000 0.440 10 I N 1.153 121.804 120.570 0.135 0.000 2.252 10 I HA -0.258 3.914 4.170 0.004 0.000 0.245 10 I C 2.178 178.330 176.117 0.059 0.000 1.102 10 I CA 1.233 62.579 61.300 0.078 0.000 1.385 10 I CB -0.094 37.965 38.000 0.098 0.000 1.064 10 I HN 0.098 nan 8.210 nan 0.000 0.414 11 K N 0.538 120.988 120.400 0.082 0.000 2.097 11 K HA -0.118 4.204 4.320 0.004 0.000 0.205 11 K C 2.246 178.872 176.600 0.044 0.000 1.050 11 K CA 1.130 57.451 56.287 0.057 0.000 0.938 11 K CB -0.118 32.416 32.500 0.058 0.000 0.718 11 K HN 0.304 nan 8.250 nan 0.000 0.442 12 R N 0.568 121.097 120.500 0.048 0.000 2.092 12 R HA -0.034 4.309 4.340 0.004 0.000 0.231 12 R C 2.322 178.627 176.300 0.009 0.000 1.119 12 R CA 1.032 57.151 56.100 0.032 0.000 0.970 12 R CB -0.318 30.005 30.300 0.039 0.000 0.864 12 R HN 0.175 nan 8.270 nan 0.000 0.440 13 I N 0.722 121.292 120.570 -0.000 0.000 2.179 13 I HA -0.257 3.915 4.170 0.004 0.000 0.242 13 I C 2.637 178.717 176.117 -0.063 0.000 1.088 13 I CA 1.300 62.573 61.300 -0.045 0.000 1.357 13 I CB -0.420 37.545 38.000 -0.057 0.000 1.051 13 I HN 0.166 nan 8.210 nan 0.000 0.409 14 A N -0.286 122.516 122.820 -0.031 0.000 1.940 14 A HA -0.259 4.064 4.320 0.004 0.000 0.219 14 A C 2.486 180.070 177.584 0.001 0.000 1.176 14 A CA 2.287 54.311 52.037 -0.022 0.000 0.631 14 A CB -0.846 18.161 19.000 0.011 0.000 0.814 14 A HN 0.412 nan 8.150 nan 0.000 0.446 15 S N -0.675 115.033 115.700 0.014 0.000 2.356 15 S HA -0.202 4.270 4.470 0.004 0.000 0.223 15 S C 2.183 176.790 174.600 0.013 0.000 1.032 15 S CA 1.584 59.797 58.200 0.021 0.000 1.005 15 S CB -0.314 62.897 63.200 0.017 0.000 0.867 15 S HN 0.616 nan 8.310 nan 0.000 0.449 16 R N 0.372 120.869 120.500 -0.005 0.000 2.091 16 R HA -0.008 4.334 4.340 0.004 0.000 0.238 16 R C 2.378 178.669 176.300 -0.014 0.000 1.136 16 R CA 1.730 57.825 56.100 -0.008 0.000 0.959 16 R CB -0.501 29.778 30.300 -0.034 0.000 0.856 16 R HN 0.415 nan 8.270 nan 0.000 0.437 17 L N 0.169 121.355 121.223 -0.063 0.000 2.046 17 L HA -0.180 4.162 4.340 0.004 0.000 0.208 17 L C 2.593 179.480 176.870 0.028 0.000 1.077 17 L CA 1.409 56.210 54.840 -0.064 0.000 0.747 17 L CB -0.475 41.510 42.059 -0.125 0.000 0.896 17 L HN 0.310 nan 8.230 nan 0.000 0.432 18 E N 0.292 120.511 120.200 0.032 0.000 2.085 18 E HA -0.206 4.146 4.350 0.004 0.000 0.194 18 E C 2.150 178.799 176.600 0.082 0.000 0.994 18 E CA 1.324 57.760 56.400 0.059 0.000 0.801 18 E CB -0.162 29.577 29.700 0.064 0.000 0.743 18 E HN 0.457 nan 8.360 nan 0.000 0.453 19 G N 0.988 109.836 108.800 0.079 0.000 2.402 19 G HA2 -0.289 3.673 3.960 0.004 0.000 0.216 19 G HA3 -0.289 3.673 3.960 0.004 0.000 0.216 19 G C 1.555 176.599 174.900 0.239 0.000 1.162 19 G CA 0.813 45.988 45.100 0.124 0.000 0.777 19 G HN 0.266 nan 8.290 nan 0.000 0.539 20 M N 0.687 120.415 119.600 0.213 0.000 2.065 20 M HA -0.116 4.367 4.480 0.004 0.000 0.259 20 M C 2.281 178.747 176.300 0.276 0.000 1.069 20 M CA 1.644 57.105 55.300 0.267 0.000 1.110 20 M CB -0.192 32.516 32.600 0.179 0.000 1.328 20 M HN 0.130 nan 8.290 nan 0.000 0.405 21 N N -0.489 118.328 118.700 0.195 0.000 2.244 21 N HA -0.182 4.560 4.740 0.004 0.000 0.183 21 N C 1.479 177.060 175.510 0.118 0.000 1.016 21 N CA 1.161 54.309 53.050 0.163 0.000 0.866 21 N CB -0.722 37.842 38.487 0.129 0.000 0.980 21 N HN 0.533 nan 8.380 nan 0.000 0.430 22 Y N 1.489 121.761 120.300 -0.045 0.000 2.224 22 Y HA -0.200 4.352 4.550 0.004 0.000 0.289 22 Y C 2.185 177.927 175.900 -0.263 0.000 1.146 22 Y CA 1.738 59.732 58.100 -0.177 0.000 1.182 22 Y CB -0.320 37.969 38.460 -0.285 0.000 0.983 22 Y HN 0.199 nan 8.280 nan 0.000 0.524 23 H N -1.750 117.219 119.070 -0.167 0.000 2.415 23 H HA 0.148 4.706 4.556 0.004 0.000 0.297 23 H C -0.451 174.493 175.328 -0.641 0.000 1.048 23 H CA 0.956 56.747 56.048 -0.428 0.000 1.365 23 H CB -0.049 29.595 29.762 -0.198 0.000 1.421 23 H HN 0.194 nan 8.280 nan 0.000 0.533 24 F N 0.481 120.470 119.950 0.065 0.000 2.573 24 F HA 0.181 4.710 4.527 0.003 0.000 0.316 24 F C 0.634 176.453 175.800 0.031 0.000 1.148 24 F CA -0.972 57.052 58.000 0.039 0.000 0.940 24 F CB 1.994 41.029 39.000 0.058 0.000 1.214 24 F HN -0.189 nan 8.300 nan 0.000 0.448 25 D N 1.336 121.846 120.400 0.182 0.000 2.183 25 D HA -0.065 4.577 4.640 0.004 0.000 0.203 25 D C -0.023 176.359 176.300 0.137 0.000 0.969 25 D CA 1.129 55.202 54.000 0.122 0.000 0.842 25 D CB 0.111 40.954 40.800 0.070 0.000 0.957 25 D HN 0.532 nan 8.370 nan 0.000 0.484 26 E N 0.522 120.826 120.200 0.173 0.000 2.156 26 E HA 0.249 4.601 4.350 0.004 0.000 0.279 26 E C 0.112 176.750 176.600 0.062 0.000 0.965 26 E CA -0.399 56.061 56.400 0.099 0.000 0.789 26 E CB 1.375 31.129 29.700 0.090 0.000 1.098 26 E HN -0.105 nan 8.360 nan 0.000 0.397 27 M N 2.521 122.142 119.600 0.034 0.000 2.238 27 M HA 0.033 4.515 4.480 0.004 0.000 0.350 27 M C -0.263 176.012 176.300 -0.042 0.000 1.321 27 M CA -0.083 55.226 55.300 0.015 0.000 1.097 27 M CB 0.324 32.924 32.600 0.001 0.000 1.713 27 M HN 0.544 nan 8.290 nan 0.000 0.455 28 D N 2.651 123.008 120.400 -0.072 0.000 2.456 28 D HA 0.164 4.806 4.640 0.004 0.000 0.219 28 D C 0.880 177.149 176.300 -0.051 0.000 1.126 28 D CA -0.033 53.907 54.000 -0.099 0.000 0.890 28 D CB 0.784 41.479 40.800 -0.175 0.000 1.025 28 D HN 0.554 nan 8.370 nan 0.000 0.511 29 T N 1.449 115.972 114.554 -0.052 0.000 2.684 29 T HA -0.150 4.202 4.350 0.004 0.000 0.267 29 T C 1.811 176.472 174.700 -0.066 0.000 1.036 29 T CA 1.484 63.550 62.100 -0.057 0.000 1.148 29 T CB 0.000 68.837 68.868 -0.051 0.000 0.863 29 T HN 0.359 nan 8.240 nan 0.000 0.436 30 S N 0.446 116.110 115.700 -0.061 0.000 2.356 30 S HA -0.051 4.421 4.470 0.004 0.000 0.223 30 S C 2.336 176.907 174.600 -0.048 0.000 1.032 30 S CA 1.233 59.397 58.200 -0.059 0.000 1.005 30 S CB -0.779 62.392 63.200 -0.048 0.000 0.867 30 S HN 0.645 nan 8.310 nan 0.000 0.449 31 G N 0.994 109.769 108.800 -0.041 0.000 2.432 31 G HA2 -0.128 3.834 3.960 0.004 0.000 0.219 31 G HA3 -0.128 3.834 3.960 0.004 0.000 0.219 31 G C 1.324 176.226 174.900 0.004 0.000 1.135 31 G CA 1.157 46.241 45.100 -0.027 0.000 0.767 31 G HN 0.584 nan 8.290 nan 0.000 0.550 32 V N -2.203 117.733 119.914 0.037 0.000 3.647 32 V HA 0.236 4.358 4.120 0.004 0.000 0.279 32 V C 2.259 178.426 176.094 0.123 0.000 1.314 32 V CA 0.237 62.612 62.300 0.124 0.000 1.125 32 V CB 0.057 32.070 31.823 0.316 0.000 0.907 32 V HN 0.086 nan 8.190 nan 0.000 0.434 33 M N 1.108 120.711 119.600 0.006 0.000 2.202 33 M HA -0.015 4.467 4.480 0.004 0.000 0.262 33 M C 0.096 176.387 176.300 -0.014 0.000 1.063 33 M CA 1.602 56.860 55.300 -0.069 0.000 1.097 33 M CB -2.583 29.911 32.600 -0.177 0.000 1.382 33 M HN 0.361 nan 8.290 nan 0.000 0.413 34 P HA -0.088 nan 4.420 nan 0.000 0.216 34 P C 1.952 179.266 177.300 0.023 0.000 1.150 34 P CA 1.023 64.131 63.100 0.015 0.000 0.837 34 P CB -0.112 31.593 31.700 0.008 0.000 0.786 35 L N -1.562 119.675 121.223 0.024 0.000 2.056 35 L HA -0.145 4.197 4.340 0.004 0.000 0.207 35 L C 2.309 179.217 176.870 0.063 0.000 1.078 35 L CA 0.887 55.702 54.840 -0.041 0.000 0.749 35 L CB -0.899 41.017 42.059 -0.238 0.000 0.901 35 L HN -0.013 nan 8.230 nan 0.000 0.433 36 L N 0.095 121.463 121.223 0.242 0.000 2.012 36 L HA -0.271 4.072 4.340 0.004 0.000 0.210 36 L C 1.923 178.884 176.870 0.151 0.000 1.073 36 L CA 2.097 57.119 54.840 0.303 0.000 0.748 36 L CB -0.583 41.609 42.059 0.223 0.000 0.891 36 L HN 0.218 nan 8.230 nan 0.000 0.431 37 D N -1.039 119.416 120.400 0.092 0.000 2.144 37 D HA -0.185 4.457 4.640 0.004 0.000 0.200 37 D C 2.034 178.362 176.300 0.047 0.000 0.978 37 D CA 1.219 55.267 54.000 0.079 0.000 0.833 37 D CB 0.078 40.924 40.800 0.077 0.000 0.961 37 D HN 0.517 nan 8.370 nan 0.000 0.470 38 E N -0.319 119.903 120.200 0.036 0.000 2.077 38 E HA -0.158 4.194 4.350 0.004 0.000 0.193 38 E C 2.214 178.812 176.600 -0.005 0.000 0.989 38 E CA 0.729 57.141 56.400 0.019 0.000 0.800 38 E CB -0.017 29.689 29.700 0.009 0.000 0.746 38 E HN 0.417 nan 8.360 nan 0.000 0.452 39 I N 1.227 121.798 120.570 0.002 0.000 2.315 39 I HA -0.233 3.939 4.170 0.004 0.000 0.248 39 I C 2.242 178.304 176.117 -0.091 0.000 1.117 39 I CA 1.150 62.435 61.300 -0.025 0.000 1.404 39 I CB -0.131 37.899 38.000 0.050 0.000 1.071 39 I HN 0.060 nan 8.210 nan 0.000 0.419 40 E N 0.324 120.467 120.200 -0.095 0.000 2.150 40 E HA -0.267 4.086 4.350 0.004 0.000 0.193 40 E C 2.023 178.410 176.600 -0.355 0.000 0.985 40 E CA 0.957 57.159 56.400 -0.330 0.000 0.814 40 E CB -0.054 29.504 29.700 -0.237 0.000 0.752 40 E HN 0.488 nan 8.360 nan 0.000 0.466 41 E N 0.996 121.131 120.200 -0.108 0.000 2.118 41 E HA -0.204 4.149 4.350 0.004 0.000 0.195 41 E C 2.002 178.593 176.600 -0.016 0.000 0.992 41 E CA 0.952 57.349 56.400 -0.004 0.000 0.804 41 E CB 0.001 29.731 29.700 0.051 0.000 0.741 41 E HN 0.222 nan 8.360 nan 0.000 0.458 42 I N 0.833 121.335 120.570 -0.113 0.000 2.163 42 I HA -0.235 3.937 4.170 0.004 0.000 0.240 42 I C 2.650 178.635 176.117 -0.220 0.000 1.081 42 I CA 0.983 62.108 61.300 -0.291 0.000 1.353 42 I CB -0.491 37.227 38.000 -0.469 0.000 1.054 42 I HN 0.187 nan 8.210 nan 0.000 0.407 43 A N 0.175 122.877 122.820 -0.197 0.000 1.948 43 A HA -0.267 4.055 4.320 0.004 0.000 0.220 43 A C 1.990 179.617 177.584 0.072 0.000 1.177 43 A CA 1.848 53.818 52.037 -0.113 0.000 0.636 43 A CB -1.294 17.611 19.000 -0.158 0.000 0.815 43 A HN 0.579 nan 8.150 nan 0.000 0.449 44 H N -1.376 117.701 119.070 0.011 0.000 2.539 44 H HA 0.025 4.583 4.556 0.003 0.000 0.267 44 H C -0.001 175.360 175.328 0.054 0.000 0.982 44 H CA -0.140 55.931 56.048 0.039 0.000 1.146 44 H CB 0.208 29.999 29.762 0.050 0.000 1.382 44 H HN 0.386 nan 8.280 nan 0.000 0.577 45 D N 1.496 121.999 120.400 0.171 0.000 2.356 45 D HA -0.071 4.571 4.640 0.004 0.000 0.272 45 D C 1.114 177.498 176.300 0.140 0.000 1.337 45 D CA 0.084 54.182 54.000 0.164 0.000 0.970 45 D CB 0.647 41.582 40.800 0.225 0.000 1.092 45 D HN 0.322 nan 8.370 nan 0.000 0.516 46 S N 1.519 117.288 115.700 0.115 0.000 2.474 46 S HA -0.171 4.301 4.470 0.004 0.000 0.235 46 S C 1.674 176.325 174.600 0.084 0.000 0.997 46 S CA 0.994 59.250 58.200 0.093 0.000 0.949 46 S CB -0.519 62.720 63.200 0.064 0.000 0.766 46 S HN 0.564 nan 8.310 nan 0.000 0.517 47 T N -0.107 114.498 114.554 0.085 0.000 3.317 47 T HA 0.367 4.720 4.350 0.004 0.000 0.250 47 T C 0.186 174.930 174.700 0.073 0.000 1.106 47 T CA -0.443 61.696 62.100 0.065 0.000 0.986 47 T CB -0.935 67.965 68.868 0.053 0.000 1.010 47 T HN 0.617 nan 8.240 nan 0.000 0.560 48 I N 1.488 122.117 120.570 0.098 0.000 2.468 48 I HA 0.363 4.535 4.170 0.004 0.000 0.285 48 I C -0.759 175.443 176.117 0.141 0.000 1.039 48 I CA -1.016 60.346 61.300 0.103 0.000 1.074 48 I CB 1.444 39.510 38.000 0.109 0.000 1.228 48 I HN 0.180 nan 8.210 nan 0.000 0.436 49 D N 5.361 125.832 120.400 0.119 0.000 2.360 49 D HA -0.014 4.628 4.640 0.004 0.000 0.242 49 D C 0.639 177.124 176.300 0.307 0.000 1.184 49 D CA -0.336 53.759 54.000 0.160 0.000 0.930 49 D CB 0.852 41.686 40.800 0.055 0.000 1.161 49 D HN 0.411 nan 8.370 nan 0.000 0.447 50 F N 0.225 120.186 119.950 0.019 0.000 2.126 50 F HA -0.138 4.392 4.527 0.006 0.000 0.299 50 F C 2.495 178.324 175.800 0.047 0.000 1.096 50 F CA 0.857 58.876 58.000 0.031 0.000 1.255 50 F CB -0.926 38.093 39.000 0.031 0.000 0.997 50 F HN 0.381 nan 8.300 nan 0.000 0.479 51 E N 0.154 120.503 120.200 0.248 0.000 2.077 51 E HA -0.133 4.219 4.350 0.004 0.000 0.193 51 E C 2.360 179.060 176.600 0.167 0.000 0.989 51 E CA 1.335 57.849 56.400 0.191 0.000 0.800 51 E CB -0.357 29.410 29.700 0.110 0.000 0.746 51 E HN 0.263 nan 8.360 nan 0.000 0.452 52 S N 0.743 116.482 115.700 0.066 0.000 2.402 52 S HA -0.101 4.371 4.470 0.004 0.000 0.229 52 S C 2.042 176.653 174.600 0.018 0.000 1.021 52 S CA 0.878 59.075 58.200 -0.006 0.000 0.974 52 S CB -0.109 63.076 63.200 -0.026 0.000 0.800 52 S HN 0.385 nan 8.310 nan 0.000 0.484 53 A N 2.727 125.583 122.820 0.061 0.000 1.902 53 A HA -0.204 4.119 4.320 0.004 0.000 0.217 53 A C 2.053 179.657 177.584 0.034 0.000 1.181 53 A CA 1.865 53.913 52.037 0.018 0.000 0.623 53 A CB -0.539 18.459 19.000 -0.003 0.000 0.818 53 A HN 0.696 nan 8.150 nan 0.000 0.443 54 K N -1.712 118.743 120.400 0.092 0.000 2.228 54 K HA -0.095 4.227 4.320 0.004 0.000 0.202 54 K C 1.681 178.336 176.600 0.092 0.000 1.051 54 K CA 1.430 57.763 56.287 0.076 0.000 0.960 54 K CB -0.463 32.077 32.500 0.066 0.000 0.743 54 K HN 0.467 nan 8.250 nan 0.000 0.458 55 H N 1.188 120.288 119.070 0.049 0.000 2.353 55 H HA -0.066 4.492 4.556 0.003 0.000 0.300 55 H C 2.044 177.460 175.328 0.147 0.000 1.090 55 H CA 2.022 58.136 56.048 0.110 0.000 1.327 55 H CB -0.070 29.759 29.762 0.111 0.000 1.383 55 H HN 0.412 nan 8.280 nan 0.000 0.508 56 I N -0.780 119.823 120.570 0.055 0.000 2.277 56 I HA -0.123 4.049 4.170 0.004 0.000 0.243 56 I C 1.644 177.964 176.117 0.337 0.000 1.094 56 I CA 1.258 62.621 61.300 0.106 0.000 1.393 56 I CB -0.125 37.637 38.000 -0.398 0.000 1.078 56 I HN 0.112 nan 8.210 nan 0.000 0.417 57 L N 0.690 121.992 121.223 0.132 0.000 2.027 57 L HA -0.097 4.245 4.340 0.004 0.000 0.206 57 L C 1.401 178.300 176.870 0.048 0.000 1.074 57 L CA 1.203 56.090 54.840 0.078 0.000 0.745 57 L CB -0.708 41.352 42.059 0.002 0.000 0.898 57 L HN 0.317 nan 8.230 nan 0.000 0.433 58 D N -0.567 119.855 120.400 0.038 0.000 2.325 58 D HA -0.024 4.618 4.640 0.004 0.000 0.225 58 D C 0.398 176.692 176.300 -0.009 0.000 1.096 58 D CA 0.188 54.186 54.000 -0.004 0.000 0.844 58 D CB -0.169 40.620 40.800 -0.019 0.000 0.925 58 D HN 0.272 nan 8.370 nan 0.000 0.513 59 D N 0.788 121.203 120.400 0.025 0.000 2.458 59 D HA 0.027 4.669 4.640 0.004 0.000 0.243 59 D C 1.305 177.536 176.300 -0.115 0.000 1.146 59 D CA -0.099 53.886 54.000 -0.026 0.000 0.877 59 D CB 1.468 42.251 40.800 -0.028 0.000 1.176 59 D HN 0.005 nan 8.370 nan 0.000 0.461 60 A N 4.806 127.566 122.820 -0.101 0.000 1.958 60 A HA -0.234 4.088 4.320 0.004 0.000 0.221 60 A C 1.779 179.281 177.584 -0.137 0.000 1.178 60 A CA 1.505 53.483 52.037 -0.098 0.000 0.642 60 A CB -0.346 18.610 19.000 -0.075 0.000 0.816 60 A HN 0.797 nan 8.150 nan 0.000 0.453 61 E N -1.917 118.150 120.200 -0.222 0.000 2.511 61 E HA -0.007 4.345 4.350 0.004 0.000 0.196 61 E C 1.173 177.619 176.600 -0.257 0.000 1.066 61 E CA 0.540 56.790 56.400 -0.249 0.000 0.871 61 E CB 0.000 29.510 29.700 -0.318 0.000 0.863 61 E HN 0.609 nan 8.360 nan 0.000 0.520 62 M N 0.125 119.575 119.600 -0.249 0.000 2.333 62 M HA 0.088 4.570 4.480 0.004 0.000 0.257 62 M C 1.309 177.562 176.300 -0.077 0.000 1.078 62 M CA 0.263 55.457 55.300 -0.177 0.000 1.005 62 M CB 0.339 32.822 32.600 -0.195 0.000 1.444 62 M HN -0.112 nan 8.290 nan 0.000 0.496 63 N N -0.314 118.348 118.700 -0.063 0.000 2.120 63 N HA -0.250 4.492 4.740 0.004 0.000 0.188 63 N C 1.716 177.223 175.510 -0.005 0.000 1.024 63 N CA 2.026 55.054 53.050 -0.037 0.000 0.852 63 N CB -0.103 38.364 38.487 -0.033 0.000 1.003 63 N HN 0.559 nan 8.380 nan 0.000 0.424 64 H N -0.600 118.429 119.070 -0.067 0.000 2.326 64 H HA 0.122 4.680 4.556 0.003 0.000 0.301 64 H C 1.849 177.151 175.328 -0.042 0.000 1.081 64 H CA 2.087 58.105 56.048 -0.051 0.000 1.334 64 H CB -0.425 29.306 29.762 -0.051 0.000 1.385 64 H HN 0.305 nan 8.280 nan 0.000 0.504 65 A N 0.570 123.417 122.820 0.046 0.000 1.902 65 A HA -0.132 4.190 4.320 0.004 0.000 0.217 65 A C 2.348 179.900 177.584 -0.054 0.000 1.181 65 A CA 1.559 53.594 52.037 -0.003 0.000 0.623 65 A CB -0.913 18.103 19.000 0.026 0.000 0.818 65 A HN 0.459 nan 8.150 nan 0.000 0.443 66 L N 0.962 122.153 121.223 -0.054 0.000 2.012 66 L HA -0.181 4.161 4.340 0.004 0.000 0.210 66 L C 2.920 179.743 176.870 -0.080 0.000 1.073 66 L CA 2.805 57.606 54.840 -0.063 0.000 0.748 66 L CB -0.961 41.059 42.059 -0.065 0.000 0.891 66 L HN 0.583 nan 8.230 nan 0.000 0.431 67 S N -0.993 114.643 115.700 -0.108 0.000 2.365 67 S HA -0.254 4.218 4.470 0.004 0.000 0.225 67 S C 2.137 176.680 174.600 -0.095 0.000 1.039 67 S CA 1.767 59.898 58.200 -0.116 0.000 1.033 67 S CB -1.117 61.997 63.200 -0.143 0.000 0.887 67 S HN 0.472 nan 8.310 nan 0.000 0.447 68 L N 0.612 121.752 121.223 -0.139 0.000 2.042 68 L HA -0.049 4.293 4.340 0.004 0.000 0.210 68 L C 2.707 179.595 176.870 0.030 0.000 1.076 68 L CA 1.497 56.292 54.840 -0.076 0.000 0.749 68 L CB -0.547 41.437 42.059 -0.126 0.000 0.893 68 L HN 0.336 nan 8.230 nan 0.000 0.432 69 I N -0.725 119.856 120.570 0.019 0.000 2.202 69 I HA -0.277 3.895 4.170 0.004 0.000 0.242 69 I C 2.734 178.958 176.117 0.177 0.000 1.091 69 I CA 1.225 62.579 61.300 0.089 0.000 1.368 69 I CB -0.235 37.778 38.000 0.022 0.000 1.058 69 I HN 0.155 nan 8.210 nan 0.000 0.410 70 R N 0.606 121.154 120.500 0.081 0.000 2.096 70 R HA -0.215 4.127 4.340 0.004 0.000 0.235 70 R C 2.303 178.716 176.300 0.189 0.000 1.127 70 R CA 1.407 57.571 56.100 0.107 0.000 0.968 70 R CB -0.286 29.998 30.300 -0.027 0.000 0.861 70 R HN 0.296 nan 8.270 nan 0.000 0.440 71 K N 0.347 120.827 120.400 0.133 0.000 2.057 71 K HA -0.183 4.139 4.320 0.004 0.000 0.207 71 K C 1.882 178.599 176.600 0.195 0.000 1.049 71 K CA 1.321 57.691 56.287 0.139 0.000 0.931 71 K CB -0.229 32.323 32.500 0.086 0.000 0.714 71 K HN 0.035 nan 8.250 nan 0.000 0.440 72 F N 0.928 120.926 119.950 0.081 0.000 2.065 72 F HA -0.290 4.239 4.527 0.003 0.000 0.298 72 F C 2.114 177.993 175.800 0.131 0.000 1.112 72 F CA 1.920 59.974 58.000 0.091 0.000 1.212 72 F CB -0.865 38.184 39.000 0.082 0.000 0.975 72 F HN 0.171 nan 8.300 nan 0.000 0.476 73 Y N 0.136 120.430 120.300 -0.010 0.000 2.128 73 Y HA -0.230 4.323 4.550 0.004 0.000 0.284 73 Y C 2.526 178.357 175.900 -0.115 0.000 1.154 73 Y CA 2.144 60.173 58.100 -0.118 0.000 1.149 73 Y CB -1.053 37.428 38.460 0.035 0.000 0.976 73 Y HN 0.018 nan 8.280 nan 0.000 0.505 74 V N 0.829 120.737 119.914 -0.010 0.000 2.295 74 V HA -0.328 3.794 4.120 0.004 0.000 0.246 74 V C 1.798 177.814 176.094 -0.131 0.000 1.049 74 V CA 2.683 64.924 62.300 -0.098 0.000 1.024 74 V CB -0.650 31.231 31.823 0.098 0.000 0.648 74 V HN 0.618 nan 8.190 nan 0.000 0.447 75 N N -0.412 118.235 118.700 -0.089 0.000 2.142 75 N HA -0.168 4.574 4.740 0.004 0.000 0.186 75 N C 1.721 177.139 175.510 -0.152 0.000 1.023 75 N CA 1.375 54.377 53.050 -0.080 0.000 0.852 75 N CB -0.181 38.296 38.487 -0.017 0.000 0.998 75 N HN 0.417 nan 8.380 nan 0.000 0.424 76 L N 1.158 122.196 121.223 -0.309 0.000 2.017 76 L HA 0.013 4.355 4.340 0.004 0.000 0.208 76 L C 2.179 178.942 176.870 -0.179 0.000 1.073 76 L CA 1.645 56.283 54.840 -0.337 0.000 0.745 76 L CB -1.088 40.582 42.059 -0.649 0.000 0.894 76 L HN 0.093 nan 8.230 nan 0.000 0.432 77 G N -0.617 108.051 108.800 -0.221 0.000 2.446 77 G HA2 -0.309 3.654 3.960 0.004 0.000 0.217 77 G HA3 -0.309 3.654 3.960 0.004 0.000 0.217 77 G C 1.541 176.434 174.900 -0.011 0.000 1.168 77 G CA 1.219 46.254 45.100 -0.108 0.000 0.771 77 G HN 0.430 nan 8.290 nan 0.000 0.551 78 M N -0.207 119.354 119.600 -0.064 0.000 2.086 78 M HA 0.005 4.487 4.480 0.004 0.000 0.261 78 M C 2.547 178.844 176.300 -0.004 0.000 1.067 78 M CA 1.619 56.901 55.300 -0.029 0.000 1.116 78 M CB -0.235 32.343 32.600 -0.038 0.000 1.348 78 M HN 0.147 nan 8.290 nan 0.000 0.407 79 K N 0.800 121.191 120.400 -0.015 0.000 2.097 79 K HA -0.073 4.249 4.320 0.004 0.000 0.205 79 K C 1.769 178.386 176.600 0.030 0.000 1.050 79 K CA 1.028 57.312 56.287 -0.005 0.000 0.938 79 K CB -0.090 32.396 32.500 -0.024 0.000 0.718 79 K HN 0.240 nan 8.250 nan 0.000 0.442 80 L N 0.613 121.879 121.223 0.072 0.000 2.017 80 L HA -0.251 4.091 4.340 0.004 0.000 0.208 80 L C 2.657 179.678 176.870 0.251 0.000 1.073 80 L CA 1.462 56.411 54.840 0.181 0.000 0.745 80 L CB -0.425 41.786 42.059 0.253 0.000 0.894 80 L HN 0.334 nan 8.230 nan 0.000 0.432 81 Q N -0.895 119.027 119.800 0.203 0.000 2.050 81 Q HA -0.218 4.124 4.340 0.004 0.000 0.202 81 Q C 2.399 178.363 176.000 -0.061 0.000 0.980 81 Q CA 1.386 57.196 55.803 0.012 0.000 0.840 81 Q CB -0.071 28.658 28.738 -0.014 0.000 0.898 81 Q HN 0.435 nan 8.270 nan 0.000 0.424 82 M N 0.479 120.064 119.600 -0.025 0.000 2.080 82 M HA -0.191 4.291 4.480 0.004 0.000 0.260 82 M C 1.824 178.101 176.300 -0.038 0.000 1.068 82 M CA 1.685 56.962 55.300 -0.039 0.000 1.109 82 M CB -0.887 31.699 32.600 -0.023 0.000 1.342 82 M HN 0.235 nan 8.290 nan 0.000 0.405 83 E N -0.257 119.937 120.200 -0.011 0.000 2.077 83 E HA -0.231 4.121 4.350 0.004 0.000 0.193 83 E C 2.033 178.621 176.600 -0.021 0.000 0.989 83 E CA 1.199 57.594 56.400 -0.009 0.000 0.800 83 E CB -0.111 29.596 29.700 0.011 0.000 0.746 83 E HN 0.232 nan 8.360 nan 0.000 0.452 84 K N 1.232 121.620 120.400 -0.020 0.000 2.103 84 K HA -0.032 4.290 4.320 0.004 0.000 0.204 84 K C 1.835 178.356 176.600 -0.131 0.000 1.052 84 K CA 1.251 57.504 56.287 -0.058 0.000 0.945 84 K CB -0.331 32.130 32.500 -0.066 0.000 0.722 84 K HN 0.080 nan 8.250 nan 0.000 0.443 85 A N 0.543 123.272 122.820 -0.153 0.000 1.883 85 A HA -0.235 4.088 4.320 0.004 0.000 0.217 85 A C 2.216 179.730 177.584 -0.117 0.000 1.186 85 A CA 2.001 53.943 52.037 -0.158 0.000 0.624 85 A CB -0.854 18.060 19.000 -0.143 0.000 0.822 85 A HN 0.469 nan 8.150 nan 0.000 0.444 86 Q N -0.161 119.589 119.800 -0.085 0.000 2.084 86 Q HA -0.169 4.173 4.340 0.004 0.000 0.202 86 Q C 1.935 177.895 176.000 -0.066 0.000 0.978 86 Q CA 2.163 57.926 55.803 -0.066 0.000 0.844 86 Q CB -0.389 28.321 28.738 -0.048 0.000 0.898 86 Q HN 0.756 nan 8.270 nan 0.000 0.426 87 E N -1.138 119.024 120.200 -0.064 0.000 2.085 87 E HA -0.161 4.191 4.350 0.004 0.000 0.194 87 E C 1.846 178.397 176.600 -0.081 0.000 0.994 87 E CA 1.459 57.823 56.400 -0.060 0.000 0.801 87 E CB 0.079 29.751 29.700 -0.046 0.000 0.743 87 E HN 0.250 nan 8.360 nan 0.000 0.453 88 V N 1.226 121.071 119.914 -0.115 0.000 2.295 88 V HA -0.275 3.847 4.120 0.004 0.000 0.246 88 V C 2.305 178.322 176.094 -0.127 0.000 1.049 88 V CA 1.594 63.804 62.300 -0.150 0.000 1.024 88 V CB -0.374 31.317 31.823 -0.220 0.000 0.648 88 V HN 0.305 nan 8.190 nan 0.000 0.447 89 I N -0.062 120.441 120.570 -0.111 0.000 2.264 89 I HA -0.207 3.965 4.170 0.004 0.000 0.248 89 I C 2.465 178.542 176.117 -0.067 0.000 1.111 89 I CA 1.418 62.665 61.300 -0.089 0.000 1.382 89 I CB -0.343 37.610 38.000 -0.079 0.000 1.060 89 I HN 0.372 nan 8.210 nan 0.000 0.418 90 E N -0.081 120.083 120.200 -0.061 0.000 2.371 90 E HA 0.005 4.357 4.350 0.004 0.000 0.194 90 E C 1.035 177.610 176.600 -0.042 0.000 1.012 90 E CA 0.176 56.549 56.400 -0.045 0.000 0.860 90 E CB 0.009 29.685 29.700 -0.039 0.000 0.811 90 E HN 0.221 nan 8.360 nan 0.000 0.502 91 S N 1.152 116.820 115.700 -0.052 0.000 2.565 91 S HA 0.035 4.507 4.470 0.004 0.000 0.274 91 S C 0.562 175.142 174.600 -0.034 0.000 1.309 91 S CA -0.556 57.618 58.200 -0.044 0.000 1.043 91 S CB 0.851 64.017 63.200 -0.056 0.000 0.939 91 S HN -0.066 nan 8.310 nan 0.000 0.504 92 D N 1.844 122.231 120.400 -0.020 0.000 2.347 92 D HA 0.056 4.698 4.640 0.004 0.000 0.213 92 D C 0.101 176.402 176.300 0.002 0.000 0.985 92 D CA 0.551 54.546 54.000 -0.009 0.000 0.879 92 D CB 0.178 40.975 40.800 -0.005 0.000 0.919 92 D HN 0.485 nan 8.370 nan 0.000 0.526 93 S N 0.429 116.127 115.700 -0.002 0.000 2.130 93 S HA 0.269 4.741 4.470 0.004 0.000 0.165 93 S C -1.985 172.613 174.600 -0.003 0.000 1.677 93 S CA -1.093 57.117 58.200 0.017 0.000 1.227 93 S CB 2.149 65.361 63.200 0.020 0.000 1.115 93 S HN -0.085 nan 8.310 nan 0.000 0.452 94 P HA -0.047 nan 4.420 nan 0.000 0.216 94 P C 0.688 177.863 177.300 -0.209 0.000 1.153 94 P CA 0.895 63.911 63.100 -0.140 0.000 0.844 94 P CB -0.039 31.547 31.700 -0.190 0.000 0.787 95 W N 1.131 122.371 121.300 -0.099 0.000 2.388 95 W HA -0.060 4.602 4.660 0.003 0.000 0.294 95 W C 2.732 179.165 176.519 -0.143 0.000 1.212 95 W CA 1.304 58.571 57.345 -0.131 0.000 1.271 95 W CB -0.713 28.677 29.460 -0.117 0.000 1.126 95 W HN 0.089 nan 8.180 nan 0.000 0.535 96 E N -0.351 119.913 120.200 0.107 0.000 2.077 96 E HA -0.212 4.140 4.350 0.004 0.000 0.193 96 E C 1.817 178.397 176.600 -0.034 0.000 0.989 96 E CA 2.096 58.511 56.400 0.025 0.000 0.800 96 E CB -0.208 29.508 29.700 0.027 0.000 0.746 96 E HN 0.109 nan 8.360 nan 0.000 0.452 97 T N 1.490 116.013 114.554 -0.052 0.000 2.788 97 T HA -0.155 4.197 4.350 0.004 0.000 0.268 97 T C 1.798 176.437 174.700 -0.102 0.000 1.044 97 T CA 1.115 63.174 62.100 -0.068 0.000 1.139 97 T CB -0.243 68.577 68.868 -0.079 0.000 0.867 97 T HN 0.138 nan 8.240 nan 0.000 0.454 98 L N 1.236 122.348 121.223 -0.185 0.000 2.056 98 L HA 0.033 4.375 4.340 0.004 0.000 0.207 98 L C 2.381 179.105 176.870 -0.244 0.000 1.078 98 L CA 1.659 56.359 54.840 -0.234 0.000 0.749 98 L CB -0.349 41.468 42.059 -0.402 0.000 0.901 98 L HN 0.032 nan 8.230 nan 0.000 0.433 99 R N -0.753 119.513 120.500 -0.388 0.000 2.237 99 R HA -0.063 4.280 4.340 0.004 0.000 0.219 99 R C 2.194 178.366 176.300 -0.213 0.000 1.080 99 R CA 1.041 56.736 56.100 -0.675 0.000 0.995 99 R CB -0.426 29.556 30.300 -0.530 0.000 0.875 99 R HN 0.622 nan 8.270 nan 0.000 0.462 100 S N 0.102 115.767 115.700 -0.059 0.000 2.603 100 S HA -0.044 4.428 4.470 0.004 0.000 0.220 100 S C 0.486 175.169 174.600 0.138 0.000 0.967 100 S CA -0.420 57.801 58.200 0.035 0.000 0.920 100 S CB -0.255 62.959 63.200 0.023 0.000 0.773 100 S HN 0.215 nan 8.310 nan 0.000 0.529 101 F N 2.709 122.674 119.950 0.024 0.000 2.607 101 F HA 0.213 4.742 4.527 0.004 0.000 0.374 101 F C 1.238 177.125 175.800 0.145 0.000 1.104 101 F CA -1.386 56.672 58.000 0.096 0.000 1.296 101 F CB 0.097 39.170 39.000 0.122 0.000 1.085 101 F HN 0.141 nan 8.300 nan 0.000 0.584 102 Y N 4.977 124.930 120.300 -0.578 0.000 2.151 102 Y HA -0.276 4.276 4.550 0.003 0.000 0.284 102 Y C 1.480 176.974 175.900 -0.675 0.000 1.166 102 Y CA 2.202 59.909 58.100 -0.656 0.000 1.163 102 Y CB -0.513 37.434 38.460 -0.855 0.000 0.974 102 Y HN 0.579 nan 8.280 nan 0.000 0.511 103 F N -2.274 117.270 119.950 -0.676 0.000 2.765 103 F HA 0.050 4.579 4.527 0.004 0.000 0.302 103 F C 1.845 177.754 175.800 0.182 0.000 1.111 103 F CA -0.234 57.648 58.000 -0.197 0.000 1.359 103 F CB -1.074 37.983 39.000 0.096 0.000 1.097 103 F HN 0.066 nan 8.300 nan 0.000 0.577 104 Y N 2.981 123.423 120.300 0.237 0.000 2.081 104 Y HA -0.203 4.349 4.550 0.004 0.000 0.280 104 Y C -0.600 175.456 175.900 0.259 0.000 1.163 104 Y CA 1.956 60.273 58.100 0.361 0.000 1.135 104 Y CB -1.617 37.019 38.460 0.293 0.000 0.970 104 Y HN -0.072 nan 8.280 nan 0.000 0.498 105 P HA -0.150 nan 4.420 nan 0.000 0.218 105 P C 1.116 178.421 177.300 0.007 0.000 1.149 105 P CA 1.954 65.103 63.100 0.081 0.000 0.817 105 P CB -0.149 31.597 31.700 0.077 0.000 0.785 106 R N -1.391 119.136 120.500 0.044 0.000 2.081 106 R HA -0.124 4.218 4.340 0.004 0.000 0.235 106 R C 2.534 178.807 176.300 -0.045 0.000 1.131 106 R CA 1.373 57.474 56.100 0.001 0.000 0.960 106 R CB -0.922 29.400 30.300 0.037 0.000 0.856 106 R HN 0.255 nan 8.270 nan 0.000 0.436 107 Y N 0.798 121.082 120.300 -0.026 0.000 2.242 107 Y HA -0.154 4.399 4.550 0.004 0.000 0.291 107 Y C 2.294 178.138 175.900 -0.094 0.000 1.137 107 Y CA 0.971 59.043 58.100 -0.047 0.000 1.181 107 Y CB -0.125 38.321 38.460 -0.022 0.000 0.989 107 Y HN 0.040 nan 8.280 nan 0.000 0.527 108 L N 0.086 121.287 121.223 -0.038 0.000 1.990 108 L HA -0.304 4.039 4.340 0.004 0.000 0.213 108 L C 2.480 179.357 176.870 0.011 0.000 1.072 108 L CA 2.090 56.892 54.840 -0.063 0.000 0.755 108 L CB -0.482 41.481 42.059 -0.160 0.000 0.889 108 L HN 0.351 nan 8.230 nan 0.000 0.432 109 E N -0.166 120.027 120.200 -0.012 0.000 2.072 109 E HA -0.272 4.080 4.350 0.004 0.000 0.191 109 E C 2.230 178.812 176.600 -0.030 0.000 0.985 109 E CA 1.017 57.408 56.400 -0.015 0.000 0.801 109 E CB 0.001 29.682 29.700 -0.032 0.000 0.750 109 E HN 0.304 nan 8.360 nan 0.000 0.452 110 L N 0.769 121.959 121.223 -0.054 0.000 2.012 110 L HA -0.189 4.154 4.340 0.004 0.000 0.210 110 L C 2.190 179.028 176.870 -0.052 0.000 1.073 110 L CA 1.350 56.142 54.840 -0.080 0.000 0.748 110 L CB -0.445 41.526 42.059 -0.147 0.000 0.891 110 L HN 0.235 nan 8.230 nan 0.000 0.431 111 L N -0.130 121.094 121.223 0.003 0.000 2.046 111 L HA -0.199 4.143 4.340 0.004 0.000 0.208 111 L C 2.541 179.356 176.870 -0.091 0.000 1.077 111 L CA 1.836 56.672 54.840 -0.006 0.000 0.747 111 L CB -1.172 40.953 42.059 0.110 0.000 0.896 111 L HN 0.421 nan 8.230 nan 0.000 0.432 112 K N -0.577 119.842 120.400 0.031 0.000 2.009 112 K HA -0.202 4.120 4.320 0.004 0.000 0.210 112 K C 1.796 178.347 176.600 -0.082 0.000 1.049 112 K CA 1.493 57.810 56.287 0.049 0.000 0.929 112 K CB -0.418 32.130 32.500 0.081 0.000 0.714 112 K HN 0.294 nan 8.250 nan 0.000 0.440 113 N N 1.473 120.121 118.700 -0.087 0.000 2.037 113 N HA -0.202 4.540 4.740 0.004 0.000 0.196 113 N C 1.739 177.128 175.510 -0.202 0.000 1.034 113 N CA 1.654 54.633 53.050 -0.117 0.000 0.861 113 N CB -0.352 38.074 38.487 -0.103 0.000 1.039 113 N HN 0.377 nan 8.380 nan 0.000 0.427 114 E N 0.465 120.517 120.200 -0.246 0.000 2.110 114 E HA -0.049 4.304 4.350 0.004 0.000 0.193 114 E C 1.974 178.084 176.600 -0.816 0.000 0.988 114 E CA 1.031 57.213 56.400 -0.363 0.000 0.804 114 E CB -0.122 29.454 29.700 -0.206 0.000 0.745 114 E HN 0.387 nan 8.360 nan 0.000 0.458 115 A N 1.422 123.659 122.820 -0.972 0.000 1.933 115 A HA -0.125 4.197 4.320 0.004 0.000 0.218 115 A C 2.355 179.519 177.584 -0.700 0.000 1.175 115 A CA 1.673 52.904 52.037 -1.342 0.000 0.628 115 A CB -0.550 17.947 19.000 -0.839 0.000 0.814 115 A HN 0.296 nan 8.150 nan 0.000 0.444 116 A N -0.493 122.092 122.820 -0.391 0.000 1.873 116 A HA 0.033 4.355 4.320 0.004 0.000 0.215 116 A C 2.132 179.591 177.584 -0.208 0.000 1.186 116 A CA 1.566 53.475 52.037 -0.213 0.000 0.616 116 A CB -0.613 18.310 19.000 -0.128 0.000 0.823 116 A HN 0.746 nan 8.150 nan 0.000 0.442 117 L N -0.281 120.794 121.223 -0.247 0.000 2.083 117 L HA 0.034 4.376 4.340 0.004 0.000 0.209 117 L C 1.955 178.740 176.870 -0.143 0.000 1.083 117 L CA 2.199 56.938 54.840 -0.167 0.000 0.752 117 L CB -0.393 41.569 42.059 -0.162 0.000 0.899 117 L HN 0.266 nan 8.230 nan 0.000 0.433 118 G N -1.668 106.962 108.800 -0.283 0.000 3.337 118 G HA2 0.089 4.051 3.960 0.004 0.000 0.246 118 G HA3 0.089 4.051 3.960 0.004 0.000 0.246 118 G C 0.352 175.286 174.900 0.057 0.000 1.131 118 G CA -0.334 44.725 45.100 -0.069 0.000 0.773 118 G HN 0.337 nan 8.290 nan 0.000 0.544 119 R N -0.428 120.033 120.500 -0.065 0.000 3.251 119 R HA -0.154 4.188 4.340 0.004 0.000 0.249 119 R C -0.608 175.818 176.300 0.211 0.000 0.949 119 R CA 0.120 56.251 56.100 0.052 0.000 0.645 119 R CB -2.063 28.295 30.300 0.096 0.000 1.065 119 R HN 0.251 nan 8.270 nan 0.000 0.452 120 F N 0.885 120.840 119.950 0.009 0.000 2.518 120 F HA 0.204 4.734 4.527 0.004 0.000 0.359 120 F C 1.498 177.338 175.800 0.067 0.000 1.118 120 F CA -0.065 57.947 58.000 0.019 0.000 1.287 120 F CB 0.394 39.362 39.000 -0.053 0.000 1.132 120 F HN -0.046 nan 8.300 nan 0.000 0.587 121 R N 2.211 122.865 120.500 0.256 0.000 2.750 121 R HA 0.391 4.733 4.340 0.004 0.000 0.281 121 R C -0.325 176.059 176.300 0.139 0.000 0.972 121 R CA -1.169 55.035 56.100 0.173 0.000 0.912 121 R CB 2.019 32.393 30.300 0.123 0.000 1.187 121 R HN 0.632 nan 8.270 nan 0.000 0.464 122 R N 0.140 120.713 120.500 0.121 0.000 2.585 122 R HA 0.195 4.537 4.340 0.004 0.000 0.275 122 R C 1.002 177.340 176.300 0.063 0.000 1.018 122 R CA 1.130 57.284 56.100 0.089 0.000 1.072 122 R CB 0.081 30.418 30.300 0.063 0.000 0.953 122 R HN 0.989 nan 8.270 nan 0.000 0.419 123 G N 1.594 110.424 108.800 0.051 0.000 2.258 123 G HA2 -0.286 3.676 3.960 0.004 0.000 0.233 123 G HA3 -0.286 3.676 3.960 0.004 0.000 0.233 123 G C 0.089 175.010 174.900 0.034 0.000 1.006 123 G CA -0.142 44.980 45.100 0.038 0.000 0.620 123 G HN 0.615 nan 8.290 nan 0.000 0.511 124 E N 0.796 121.017 120.200 0.034 0.000 2.418 124 E HA 0.391 4.744 4.350 0.004 0.000 0.261 124 E C 0.536 177.142 176.600 0.009 0.000 1.070 124 E CA -0.128 56.286 56.400 0.024 0.000 0.931 124 E CB 0.425 30.137 29.700 0.019 0.000 0.954 124 E HN 0.295 nan 8.360 nan 0.000 0.439 125 R N 0.921 121.439 120.500 0.030 0.000 2.229 125 R HA 0.461 4.803 4.340 0.004 0.000 0.328 125 R C -0.812 175.518 176.300 0.051 0.000 1.009 125 R CA -0.400 55.730 56.100 0.050 0.000 0.864 125 R CB 1.415 31.768 30.300 0.090 0.000 1.085 125 R HN 0.409 nan 8.270 nan 0.000 0.453 126 A N 2.977 125.795 122.820 -0.003 0.000 2.350 126 A HA 0.620 4.942 4.320 0.004 0.000 0.324 126 A C -0.718 176.841 177.584 -0.041 0.000 1.118 126 A CA -0.644 51.362 52.037 -0.051 0.000 0.783 126 A CB 1.658 20.552 19.000 -0.175 0.000 1.236 126 A HN 0.447 nan 8.150 nan 0.000 0.457 127 V N 1.804 121.642 119.914 -0.126 0.000 2.495 127 V HA 0.482 4.605 4.120 0.004 0.000 0.298 127 V C -1.101 174.937 176.094 -0.092 0.000 1.031 127 V CA -0.292 61.898 62.300 -0.182 0.000 0.871 127 V CB 1.339 32.871 31.823 -0.486 0.000 0.988 127 V HN 0.778 nan 8.190 nan 0.000 0.432 128 F N 5.905 125.756 119.950 -0.165 0.000 2.427 128 F HA 0.651 5.180 4.527 0.003 0.000 0.348 128 F C -0.238 175.488 175.800 -0.123 0.000 1.125 128 F CA -0.647 57.277 58.000 -0.127 0.000 0.989 128 F CB 1.011 39.962 39.000 -0.082 0.000 1.165 128 F HN 0.354 nan 8.300 nan 0.000 0.442 129 I N 5.987 126.113 120.570 -0.739 0.000 2.325 129 I HA 0.434 4.606 4.170 0.004 0.000 0.291 129 I C 0.684 176.392 176.117 -0.682 0.000 1.019 129 I CA -0.122 60.847 61.300 -0.551 0.000 1.302 129 I CB 0.994 38.731 38.000 -0.438 0.000 1.401 129 I HN 0.915 nan 8.210 nan 0.000 0.485 130 G N 4.190 112.797 108.800 -0.323 0.000 2.392 130 G HA2 -0.167 3.795 3.960 0.004 0.000 0.215 130 G HA3 -0.167 3.795 3.960 0.004 0.000 0.215 130 G C 0.807 175.746 174.900 0.065 0.000 1.097 130 G CA -0.118 44.885 45.100 -0.162 0.000 0.840 130 G HN 0.930 nan 8.290 nan 0.000 0.492 131 G N 0.161 109.064 108.800 0.171 0.000 2.469 131 G HA2 0.377 4.339 3.960 0.004 0.000 0.219 131 G HA3 0.377 4.339 3.960 0.004 0.000 0.219 131 G C 1.826 176.785 174.900 0.097 0.000 1.150 131 G CA 1.905 47.152 45.100 0.246 0.000 0.763 131 G HN 2.421 nan 8.290 nan 0.000 0.561 132 G N -0.598 108.224 108.800 0.035 0.000 2.796 132 G HA2 -0.086 3.876 3.960 0.004 0.000 0.226 132 G HA3 -0.086 3.876 3.960 0.004 0.000 0.226 132 G C -1.184 173.691 174.900 -0.042 0.000 1.381 132 G CA 0.074 45.170 45.100 -0.007 0.000 0.867 132 G HN 0.255 nan 8.290 nan 0.000 0.552 133 P HA 0.146 nan 4.420 nan 0.000 0.223 133 P C 0.781 177.999 177.300 -0.137 0.000 1.151 133 P CA 0.896 63.944 63.100 -0.086 0.000 0.787 133 P CB 0.223 31.876 31.700 -0.079 0.000 0.788 134 L N 1.720 122.833 121.223 -0.183 0.000 2.384 134 L HA 0.451 4.793 4.340 0.004 0.000 0.261 134 L C -2.565 174.137 176.870 -0.279 0.000 1.024 134 L CA -2.374 52.294 54.840 -0.287 0.000 0.899 134 L CB 1.214 42.995 42.059 -0.463 0.000 1.243 134 L HN -0.210 nan 8.230 nan 0.000 0.449 135 P HA 0.062 nan 4.420 nan 0.000 0.225 135 P C 1.043 178.172 177.300 -0.286 0.000 1.813 135 P CA -0.011 62.962 63.100 -0.212 0.000 1.013 135 P CB 0.446 32.064 31.700 -0.137 0.000 1.961 136 L N 1.125 122.129 121.223 -0.365 0.000 1.994 136 L HA -0.156 4.186 4.340 0.004 0.000 0.208 136 L C 1.876 178.572 176.870 -0.290 0.000 1.071 136 L CA 2.016 56.645 54.840 -0.351 0.000 0.745 136 L CB -0.843 40.900 42.059 -0.526 0.000 0.892 136 L HN 0.140 nan 8.230 nan 0.000 0.431 137 T N -0.547 113.759 114.554 -0.412 0.000 2.684 137 T HA -0.168 4.184 4.350 0.004 0.000 0.267 137 T C 1.659 176.159 174.700 -0.334 0.000 1.036 137 T CA 1.326 63.194 62.100 -0.387 0.000 1.148 137 T CB -0.759 67.684 68.868 -0.708 0.000 0.863 137 T HN 0.608 nan 8.240 nan 0.000 0.436 138 G N 1.218 109.766 108.800 -0.421 0.000 2.446 138 G HA2 -0.188 3.774 3.960 0.004 0.000 0.217 138 G HA3 -0.188 3.774 3.960 0.004 0.000 0.217 138 G C 1.551 176.406 174.900 -0.076 0.000 1.168 138 G CA 0.732 45.705 45.100 -0.213 0.000 0.771 138 G HN 0.492 nan 8.290 nan 0.000 0.551 139 I N 0.335 120.859 120.570 -0.077 0.000 2.163 139 I HA -0.158 4.014 4.170 0.004 0.000 0.243 139 I C 2.755 178.962 176.117 0.150 0.000 1.085 139 I CA 0.803 62.111 61.300 0.014 0.000 1.347 139 I CB -0.194 37.764 38.000 -0.069 0.000 1.044 139 I HN 0.130 nan 8.210 nan 0.000 0.408 140 L N -0.082 121.229 121.223 0.146 0.000 2.083 140 L HA -0.227 4.115 4.340 0.004 0.000 0.209 140 L C 2.512 179.568 176.870 0.311 0.000 1.083 140 L CA 1.219 56.217 54.840 0.263 0.000 0.752 140 L CB -0.528 41.672 42.059 0.235 0.000 0.899 140 L HN 0.272 nan 8.230 nan 0.000 0.433 141 L N -0.958 120.398 121.223 0.221 0.000 2.079 141 L HA -0.257 4.085 4.340 0.004 0.000 0.210 141 L C 2.809 179.803 176.870 0.207 0.000 1.081 141 L CA 1.571 56.548 54.840 0.229 0.000 0.752 141 L CB -0.458 41.623 42.059 0.037 0.000 0.896 141 L HN 0.296 nan 8.230 nan 0.000 0.433 142 S N -1.253 114.540 115.700 0.156 0.000 2.356 142 S HA -0.208 4.264 4.470 0.004 0.000 0.219 142 S C 2.064 176.754 174.600 0.150 0.000 1.036 142 S CA 0.890 59.170 58.200 0.134 0.000 0.965 142 S CB -0.242 63.024 63.200 0.110 0.000 0.864 142 S HN 0.552 nan 8.310 nan 0.000 0.471 143 H N 0.425 119.558 119.070 0.105 0.000 2.352 143 H HA 0.006 4.564 4.556 0.003 0.000 0.299 143 H C 1.705 177.024 175.328 -0.014 0.000 1.097 143 H CA 2.341 58.438 56.048 0.080 0.000 1.311 143 H CB -0.186 29.697 29.762 0.203 0.000 1.377 143 H HN 0.286 nan 8.280 nan 0.000 0.504 144 V N -1.258 118.628 119.914 -0.048 0.000 2.788 144 V HA -0.066 4.057 4.120 0.004 0.000 0.241 144 V C 1.246 177.064 176.094 -0.460 0.000 1.083 144 V CA 1.031 63.135 62.300 -0.327 0.000 1.103 144 V CB -0.317 31.295 31.823 -0.351 0.000 0.800 144 V HN 0.374 nan 8.190 nan 0.000 0.476 145 Y N 0.808 121.144 120.300 0.061 0.000 2.457 145 Y HA 0.462 5.015 4.550 0.004 0.000 0.263 145 Y C 1.968 177.896 175.900 0.048 0.000 1.164 145 Y CA 0.386 58.533 58.100 0.079 0.000 1.274 145 Y CB -0.032 38.525 38.460 0.161 0.000 1.097 145 Y HN 0.320 nan 8.280 nan 0.000 0.523 146 G N 0.956 109.812 108.800 0.092 0.000 2.203 146 G HA2 -0.345 3.617 3.960 0.004 0.000 0.263 146 G HA3 -0.345 3.617 3.960 0.004 0.000 0.263 146 G C 0.239 175.182 174.900 0.072 0.000 1.012 146 G CA 0.233 45.368 45.100 0.059 0.000 0.749 146 G HN 0.282 nan 8.290 nan 0.000 0.512 147 M N -0.730 118.923 119.600 0.088 0.000 2.228 147 M HA 0.347 4.829 4.480 0.004 0.000 0.326 147 M C 1.097 177.413 176.300 0.027 0.000 1.122 147 M CA 0.069 55.390 55.300 0.035 0.000 1.161 147 M CB 0.671 33.253 32.600 -0.030 0.000 1.437 147 M HN 0.083 nan 8.290 nan 0.000 0.465 148 R N 1.264 121.773 120.500 0.015 0.000 2.215 148 R HA 0.480 4.822 4.340 0.004 0.000 0.337 148 R C -1.429 174.880 176.300 0.015 0.000 1.010 148 R CA -0.410 55.703 56.100 0.021 0.000 0.871 148 R CB 0.600 30.916 30.300 0.026 0.000 1.134 148 R HN 0.423 nan 8.270 nan 0.000 0.477 149 V N 3.462 123.385 119.914 0.015 0.000 2.459 149 V HA 0.307 4.429 4.120 0.004 0.000 0.295 149 V C -0.104 175.997 176.094 0.013 0.000 1.029 149 V CA -1.009 61.295 62.300 0.007 0.000 0.874 149 V CB 1.833 33.657 31.823 0.001 0.000 0.985 149 V HN 0.666 nan 8.190 nan 0.000 0.438 150 N N 2.628 121.335 118.700 0.011 0.000 2.392 150 N HA 0.518 5.261 4.740 0.004 0.000 0.283 150 N C -0.946 174.576 175.510 0.020 0.000 1.003 150 N CA -0.257 52.798 53.050 0.008 0.000 0.892 150 N CB 2.383 40.869 38.487 -0.001 0.000 1.193 150 N HN 0.412 nan 8.380 nan 0.000 0.487 151 V N 2.559 122.492 119.914 0.032 0.000 2.394 151 V HA 0.336 4.458 4.120 0.004 0.000 0.282 151 V C 0.258 176.371 176.094 0.031 0.000 1.031 151 V CA -0.750 61.598 62.300 0.080 0.000 0.881 151 V CB 1.702 33.572 31.823 0.078 0.000 0.982 151 V HN 0.274 nan 8.190 nan 0.000 0.451 152 V N 4.112 124.030 119.914 0.007 0.000 2.407 152 V HA 0.560 4.682 4.120 0.004 0.000 0.278 152 V C -0.193 175.882 176.094 -0.031 0.000 1.037 152 V CA -0.426 61.852 62.300 -0.037 0.000 0.900 152 V CB 1.514 33.285 31.823 -0.087 0.000 0.983 152 V HN 0.953 nan 8.190 nan 0.000 0.459 153 E N 3.402 123.587 120.200 -0.025 0.000 2.260 153 E HA 0.402 4.754 4.350 0.004 0.000 0.266 153 E C 0.119 176.703 176.600 -0.026 0.000 0.887 153 E CA -0.513 55.873 56.400 -0.023 0.000 0.777 153 E CB 1.780 31.473 29.700 -0.012 0.000 1.205 153 E HN 0.532 nan 8.360 nan 0.000 0.414 154 I N 2.173 122.726 120.570 -0.028 0.000 2.439 154 I HA 0.008 4.180 4.170 0.004 0.000 0.251 154 I C 0.086 176.193 176.117 -0.018 0.000 1.139 154 I CA 0.750 62.036 61.300 -0.023 0.000 1.438 154 I CB 0.437 38.423 38.000 -0.024 0.000 1.085 154 I HN 0.423 nan 8.210 nan 0.000 0.427 155 E N 1.030 121.219 120.200 -0.017 0.000 2.146 155 E HA 0.169 4.521 4.350 0.004 0.000 0.282 155 E C -1.756 174.835 176.600 -0.016 0.000 0.989 155 E CA -2.002 54.390 56.400 -0.014 0.000 0.799 155 E CB 1.388 31.079 29.700 -0.014 0.000 1.088 155 E HN 0.128 nan 8.360 nan 0.000 0.397 156 P HA -0.131 nan 4.420 nan 0.000 0.215 156 P C 0.539 177.829 177.300 -0.017 0.000 1.153 156 P CA 1.037 64.128 63.100 -0.015 0.000 0.853 156 P CB 0.454 32.147 31.700 -0.013 0.000 0.788 157 D N -1.124 119.266 120.400 -0.017 0.000 2.178 157 D HA -0.100 4.542 4.640 0.004 0.000 0.202 157 D C 1.821 178.106 176.300 -0.025 0.000 0.974 157 D CA 0.885 54.874 54.000 -0.020 0.000 0.841 157 D CB -0.474 40.316 40.800 -0.017 0.000 0.953 157 D HN 0.081 nan 8.370 nan 0.000 0.478 158 I N 1.312 121.867 120.570 -0.024 0.000 2.286 158 I HA -0.115 4.058 4.170 0.004 0.000 0.245 158 I C 2.495 178.592 176.117 -0.033 0.000 1.104 158 I CA 0.397 61.679 61.300 -0.030 0.000 1.397 158 I CB -1.445 36.540 38.000 -0.026 0.000 1.072 158 I HN -0.125 nan 8.210 nan 0.000 0.417 159 A N 0.252 123.056 122.820 -0.027 0.000 1.940 159 A HA -0.238 4.084 4.320 0.004 0.000 0.219 159 A C 2.329 179.894 177.584 -0.031 0.000 1.176 159 A CA 1.847 53.868 52.037 -0.027 0.000 0.631 159 A CB -0.661 18.326 19.000 -0.021 0.000 0.814 159 A HN 0.428 nan 8.150 nan 0.000 0.446 160 E N -0.556 119.626 120.200 -0.030 0.000 2.106 160 E HA -0.076 4.276 4.350 0.004 0.000 0.192 160 E C 1.942 178.518 176.600 -0.040 0.000 0.984 160 E CA 0.711 57.092 56.400 -0.031 0.000 0.806 160 E CB -0.166 29.518 29.700 -0.026 0.000 0.750 160 E HN 0.594 nan 8.360 nan 0.000 0.458 161 L N 0.520 121.716 121.223 -0.045 0.000 2.046 161 L HA -0.202 4.140 4.340 0.004 0.000 0.208 161 L C 2.484 179.311 176.870 -0.072 0.000 1.077 161 L CA 1.717 56.523 54.840 -0.057 0.000 0.747 161 L CB -0.446 41.578 42.059 -0.058 0.000 0.896 161 L HN 0.287 nan 8.230 nan 0.000 0.432 162 S N -0.403 115.256 115.700 -0.069 0.000 2.382 162 S HA -0.245 4.227 4.470 0.004 0.000 0.228 162 S C 2.000 176.554 174.600 -0.076 0.000 1.027 162 S CA 1.007 59.158 58.200 -0.081 0.000 0.991 162 S CB -0.413 62.746 63.200 -0.068 0.000 0.823 162 S HN 0.431 nan 8.310 nan 0.000 0.469 163 R N 1.137 121.603 120.500 -0.057 0.000 2.092 163 R HA 0.071 4.413 4.340 0.004 0.000 0.231 163 R C 2.573 178.839 176.300 -0.058 0.000 1.119 163 R CA 1.498 57.568 56.100 -0.050 0.000 0.970 163 R CB -0.257 30.022 30.300 -0.036 0.000 0.864 163 R HN 0.470 nan 8.270 nan 0.000 0.440 164 K N 0.168 120.532 120.400 -0.061 0.000 2.097 164 K HA -0.081 4.242 4.320 0.004 0.000 0.205 164 K C 2.013 178.559 176.600 -0.090 0.000 1.050 164 K CA 1.038 57.285 56.287 -0.066 0.000 0.938 164 K CB 0.012 32.475 32.500 -0.061 0.000 0.718 164 K HN -0.020 nan 8.250 nan 0.000 0.442 165 V N 1.515 121.362 119.914 -0.113 0.000 2.295 165 V HA -0.258 3.864 4.120 0.004 0.000 0.246 165 V C 2.105 178.097 176.094 -0.169 0.000 1.049 165 V CA 1.693 63.898 62.300 -0.159 0.000 1.024 165 V CB -0.336 31.375 31.823 -0.185 0.000 0.648 165 V HN 0.268 nan 8.190 nan 0.000 0.447 166 I N -0.030 120.461 120.570 -0.131 0.000 2.226 166 I HA -0.256 3.916 4.170 0.004 0.000 0.245 166 I C 2.624 178.696 176.117 -0.075 0.000 1.100 166 I CA 1.986 63.222 61.300 -0.106 0.000 1.374 166 I CB -0.319 37.640 38.000 -0.069 0.000 1.057 166 I HN 0.431 nan 8.210 nan 0.000 0.413 167 E N 1.084 121.247 120.200 -0.062 0.000 2.072 167 E HA -0.182 4.170 4.350 0.004 0.000 0.191 167 E C 2.292 178.863 176.600 -0.048 0.000 0.985 167 E CA 1.294 57.669 56.400 -0.041 0.000 0.801 167 E CB -0.240 29.439 29.700 -0.034 0.000 0.750 167 E HN 0.485 nan 8.360 nan 0.000 0.452 168 G N 1.053 109.804 108.800 -0.080 0.000 2.432 168 G HA2 -0.202 3.760 3.960 0.004 0.000 0.219 168 G HA3 -0.202 3.760 3.960 0.004 0.000 0.219 168 G C 1.491 176.324 174.900 -0.111 0.000 1.135 168 G CA 0.517 45.562 45.100 -0.091 0.000 0.767 168 G HN 0.233 nan 8.290 nan 0.000 0.550 169 L N 0.392 121.516 121.223 -0.165 0.000 2.554 169 L HA 0.252 4.594 4.340 0.004 0.000 0.226 169 L C 1.962 178.879 176.870 0.079 0.000 1.137 169 L CA 0.360 55.077 54.840 -0.205 0.000 0.863 169 L CB -0.042 41.714 42.059 -0.506 0.000 0.985 169 L HN 0.313 nan 8.230 nan 0.000 0.451 170 G N 0.786 109.617 108.800 0.053 0.000 2.273 170 G HA2 -0.247 3.715 3.960 0.004 0.000 0.280 170 G HA3 -0.247 3.715 3.960 0.004 0.000 0.280 170 G C 0.054 175.035 174.900 0.136 0.000 1.047 170 G CA 0.159 45.318 45.100 0.097 0.000 0.869 170 G HN 0.130 nan 8.290 nan 0.000 0.502 171 V N 1.127 121.108 119.914 0.111 0.000 2.406 171 V HA 0.351 4.473 4.120 0.004 0.000 0.272 171 V C 0.303 176.452 176.094 0.093 0.000 1.043 171 V CA -0.809 61.579 62.300 0.146 0.000 0.915 171 V CB 1.434 33.338 31.823 0.135 0.000 0.988 171 V HN 0.325 nan 8.190 nan 0.000 0.466 172 D N 3.248 123.708 120.400 0.100 0.000 2.340 172 D HA 0.461 5.103 4.640 0.004 0.000 0.251 172 D C 1.181 177.518 176.300 0.061 0.000 1.080 172 D CA 0.742 54.781 54.000 0.065 0.000 0.971 172 D CB 1.649 42.483 40.800 0.057 0.000 1.137 172 D HN 0.834 nan 8.370 nan 0.000 0.475 173 G N -0.424 108.401 108.800 0.042 0.000 2.155 173 G HA2 -0.224 3.738 3.960 0.004 0.000 0.257 173 G HA3 -0.224 3.738 3.960 0.004 0.000 0.257 173 G C -0.044 174.876 174.900 0.034 0.000 0.983 173 G CA 0.254 45.377 45.100 0.038 0.000 0.676 173 G HN 0.387 nan 8.290 nan 0.000 0.528 174 V N 1.228 121.159 119.914 0.029 0.000 2.376 174 V HA 0.485 4.607 4.120 0.004 0.000 0.287 174 V C 0.174 176.271 176.094 0.005 0.000 1.015 174 V CA -1.124 61.185 62.300 0.014 0.000 0.834 174 V CB 1.645 33.472 31.823 0.006 0.000 1.001 174 V HN 0.423 nan 8.190 nan 0.000 0.428 175 N N 3.351 122.054 118.700 0.005 0.000 2.405 175 N HA 0.609 5.351 4.740 0.004 0.000 0.299 175 N C -1.387 174.121 175.510 -0.002 0.000 1.075 175 N CA -0.339 52.712 53.050 0.001 0.000 0.884 175 N CB 2.413 40.903 38.487 0.005 0.000 1.194 175 N HN 0.393 nan 8.380 nan 0.000 0.491 176 V N 4.376 124.285 119.914 -0.007 0.000 2.417 176 V HA 0.474 4.596 4.120 0.004 0.000 0.291 176 V C 0.191 176.279 176.094 -0.010 0.000 1.024 176 V CA -0.675 61.620 62.300 -0.008 0.000 0.861 176 V CB 1.345 33.158 31.823 -0.016 0.000 0.985 176 V HN 0.536 nan 8.190 nan 0.000 0.436 177 I N 3.300 123.863 120.570 -0.011 0.000 2.377 177 I HA 0.367 4.540 4.170 0.004 0.000 0.293 177 I C 0.247 176.352 176.117 -0.019 0.000 0.987 177 I CA -0.191 61.100 61.300 -0.016 0.000 1.185 177 I CB 1.899 39.887 38.000 -0.020 0.000 1.341 177 I HN 0.499 nan 8.210 nan 0.000 0.455 178 T N 4.942 119.485 114.554 -0.018 0.000 2.733 178 T HA 0.667 5.019 4.350 0.004 0.000 0.294 178 T C 0.285 174.973 174.700 -0.020 0.000 0.956 178 T CA -0.413 61.676 62.100 -0.019 0.000 0.987 178 T CB 1.119 69.978 68.868 -0.016 0.000 0.920 178 T HN 1.005 nan 8.240 nan 0.000 0.470 179 G N 3.286 112.072 108.800 -0.023 0.000 2.327 179 G HA2 0.404 4.366 3.960 0.004 0.000 0.291 179 G HA3 0.404 4.366 3.960 0.004 0.000 0.291 179 G C -1.701 173.183 174.900 -0.027 0.000 1.290 179 G CA -0.749 44.338 45.100 -0.022 0.000 0.857 179 G HN 0.701 nan 8.290 nan 0.000 0.520 180 D N -1.316 119.072 120.400 -0.021 0.000 2.506 180 D HA 0.383 5.025 4.640 0.004 0.000 0.272 180 D C 1.410 177.692 176.300 -0.029 0.000 1.214 180 D CA 0.152 54.137 54.000 -0.024 0.000 1.067 180 D CB 0.540 41.334 40.800 -0.010 0.000 1.117 180 D HN 0.534 nan 8.370 nan 0.000 0.578 181 E N -0.852 119.328 120.200 -0.033 0.000 2.472 181 E HA -0.156 4.196 4.350 0.004 0.000 0.200 181 E C 1.123 177.741 176.600 0.030 0.000 1.046 181 E CA 0.725 57.101 56.400 -0.040 0.000 0.871 181 E CB -0.835 28.821 29.700 -0.073 0.000 0.806 181 E HN 0.466 nan 8.360 nan 0.000 0.533 182 T N 1.274 115.863 114.554 0.058 0.000 3.007 182 T HA -0.050 4.302 4.350 0.004 0.000 0.270 182 T C 1.784 176.449 174.700 -0.058 0.000 1.107 182 T CA 1.143 63.301 62.100 0.096 0.000 1.118 182 T CB -0.267 68.668 68.868 0.111 0.000 0.889 182 T HN 0.338 nan 8.240 nan 0.000 0.506 183 V N 1.237 121.122 119.914 -0.048 0.000 2.867 183 V HA -0.077 4.045 4.120 0.004 0.000 0.260 183 V C 2.119 178.171 176.094 -0.070 0.000 1.099 183 V CA 1.471 63.732 62.300 -0.065 0.000 1.122 183 V CB -1.383 30.414 31.823 -0.045 0.000 0.708 183 V HN 0.719 nan 8.190 nan 0.000 0.490 184 I N -1.344 119.193 120.570 -0.055 0.000 2.614 184 I HA -0.086 4.086 4.170 0.004 0.000 0.258 184 I C 2.124 178.270 176.117 0.050 0.000 1.189 184 I CA 2.046 63.369 61.300 0.039 0.000 1.462 184 I CB -0.793 37.229 38.000 0.038 0.000 1.092 184 I HN 0.263 nan 8.210 nan 0.000 0.442 185 D N 2.210 122.416 120.400 -0.323 0.000 2.149 185 D HA -0.135 4.507 4.640 0.004 0.000 0.198 185 D C 2.140 178.336 176.300 -0.173 0.000 0.990 185 D CA 1.693 55.412 54.000 -0.469 0.000 0.839 185 D CB -0.228 39.950 40.800 -1.036 0.000 0.948 185 D HN 0.467 nan 8.370 nan 0.000 0.460 186 G N -0.835 107.895 108.800 -0.117 0.000 3.088 186 G HA2 0.250 4.212 3.960 0.004 0.000 0.212 186 G HA3 0.250 4.212 3.960 0.004 0.000 0.212 186 G C 0.335 175.240 174.900 0.008 0.000 1.173 186 G CA -0.175 44.894 45.100 -0.053 0.000 0.779 186 G HN 0.210 nan 8.290 nan 0.000 0.540 187 L N -0.146 121.125 121.223 0.079 0.000 2.342 187 L HA 0.510 4.853 4.340 0.004 0.000 0.271 187 L C -0.329 176.638 176.870 0.162 0.000 1.008 187 L CA -0.928 54.008 54.840 0.160 0.000 0.818 187 L CB 2.566 44.775 42.059 0.249 0.000 1.296 187 L HN 0.015 nan 8.230 nan 0.000 0.427 188 E N 2.462 122.724 120.200 0.103 0.000 2.191 188 E HA 0.597 4.950 4.350 0.004 0.000 0.278 188 E C -1.796 174.866 176.600 0.102 0.000 0.972 188 E CA -0.526 55.845 56.400 -0.047 0.000 0.804 188 E CB 1.319 30.993 29.700 -0.043 0.000 1.110 188 E HN 0.399 nan 8.360 nan 0.000 0.394 189 F N 1.339 121.294 119.950 0.008 0.000 2.672 189 F HA 0.341 4.870 4.527 0.003 0.000 0.311 189 F C -0.120 175.690 175.800 0.017 0.000 1.113 189 F CA -0.976 57.027 58.000 0.005 0.000 0.996 189 F CB 0.883 39.882 39.000 -0.001 0.000 1.286 189 F HN 0.250 nan 8.300 nan 0.000 0.441 190 D N 0.871 121.376 120.400 0.176 0.000 2.183 190 D HA 0.033 4.675 4.640 0.004 0.000 0.205 190 D C 0.375 176.792 176.300 0.195 0.000 0.962 190 D CA 1.666 55.742 54.000 0.128 0.000 0.849 190 D CB 1.151 42.001 40.800 0.084 0.000 0.978 190 D HN 0.382 nan 8.370 nan 0.000 0.488 191 V N -0.165 119.870 119.914 0.202 0.000 2.925 191 V HA 0.615 4.737 4.120 0.004 0.000 0.311 191 V C -1.841 174.312 176.094 0.097 0.000 1.104 191 V CA -0.994 61.391 62.300 0.142 0.000 0.954 191 V CB 2.768 34.596 31.823 0.008 0.000 1.022 191 V HN -0.089 nan 8.190 nan 0.000 0.427 192 L N 5.999 127.252 121.223 0.051 0.000 2.381 192 L HA 0.774 5.116 4.340 0.004 0.000 0.274 192 L C -0.587 176.244 176.870 -0.064 0.000 0.988 192 L CA -0.426 54.336 54.840 -0.130 0.000 0.824 192 L CB 1.840 43.774 42.059 -0.208 0.000 1.263 192 L HN 0.874 nan 8.230 nan 0.000 0.410 193 M N 5.125 124.683 119.600 -0.070 0.000 2.436 193 M HA 0.592 5.074 4.480 0.004 0.000 0.331 193 M C -1.063 175.080 176.300 -0.262 0.000 1.135 193 M CA -0.960 54.335 55.300 -0.009 0.000 0.987 193 M CB 2.164 34.925 32.600 0.269 0.000 1.687 193 M HN 0.270 nan 8.290 nan 0.000 0.445 194 V N 2.269 122.056 119.914 -0.212 0.000 2.384 194 V HA 0.551 4.673 4.120 0.004 0.000 0.287 194 V C 0.350 176.289 176.094 -0.259 0.000 1.020 194 V CA -0.968 61.126 62.300 -0.344 0.000 0.850 194 V CB 1.305 32.957 31.823 -0.286 0.000 0.987 194 V HN 1.013 nan 8.190 nan 0.000 0.436 195 A N 3.894 126.440 122.820 -0.456 0.000 2.507 195 A HA 0.543 4.865 4.320 0.004 0.000 0.235 195 A C 1.660 179.238 177.584 -0.009 0.000 1.070 195 A CA 0.541 52.490 52.037 -0.146 0.000 0.768 195 A CB 0.273 19.185 19.000 -0.148 0.000 1.011 195 A HN 1.388 nan 8.150 nan 0.000 0.502 196 A N 1.054 123.910 122.820 0.060 0.000 1.908 196 A HA -0.040 4.282 4.320 0.004 0.000 0.218 196 A C 1.433 179.020 177.584 0.005 0.000 1.181 196 A CA 1.791 53.862 52.037 0.057 0.000 0.627 196 A CB -0.527 18.496 19.000 0.039 0.000 0.818 196 A HN 0.824 nan 8.150 nan 0.000 0.445 197 L N -0.628 120.541 121.223 -0.090 0.000 2.872 197 L HA 0.365 4.707 4.340 0.004 0.000 0.245 197 L C 0.726 177.589 176.870 -0.012 0.000 1.211 197 L CA -0.275 54.459 54.840 -0.177 0.000 1.013 197 L CB -0.101 41.783 42.059 -0.291 0.000 1.326 197 L HN 0.292 nan 8.230 nan 0.000 0.525 198 A N 0.801 123.610 122.820 -0.019 0.000 2.409 198 A HA 0.508 4.830 4.320 0.004 0.000 0.267 198 A C 0.189 177.775 177.584 0.003 0.000 1.127 198 A CA 0.048 52.056 52.037 -0.047 0.000 0.795 198 A CB 0.349 19.261 19.000 -0.147 0.000 1.061 198 A HN 0.214 nan 8.150 nan 0.000 0.502 199 E N 1.837 122.043 120.200 0.010 0.000 2.433 199 E HA 0.528 4.880 4.350 0.004 0.000 0.273 199 E C -2.731 173.871 176.600 0.003 0.000 0.950 199 E CA -1.702 54.718 56.400 0.034 0.000 0.796 199 E CB 1.194 30.941 29.700 0.078 0.000 1.330 199 E HN 0.558 nan 8.360 nan 0.000 0.455 200 P HA 0.224 nan 4.420 nan 0.000 0.280 200 P C 0.413 177.729 177.300 0.026 0.000 1.244 200 P CA -0.385 62.729 63.100 0.023 0.000 0.784 200 P CB 1.081 32.790 31.700 0.016 0.000 0.913 201 K N 2.284 122.719 120.400 0.057 0.000 2.063 201 K HA -0.173 4.149 4.320 0.004 0.000 0.208 201 K C 1.928 178.617 176.600 0.149 0.000 1.048 201 K CA 1.435 57.788 56.287 0.110 0.000 0.928 201 K CB -0.296 32.292 32.500 0.146 0.000 0.713 201 K HN 0.506 nan 8.250 nan 0.000 0.442 202 R N 1.204 121.756 120.500 0.087 0.000 2.073 202 R HA -0.082 4.260 4.340 0.004 0.000 0.234 202 R C 2.472 178.824 176.300 0.086 0.000 1.134 202 R CA 1.358 57.507 56.100 0.082 0.000 0.952 202 R CB -0.115 30.206 30.300 0.035 0.000 0.850 202 R HN 0.079 nan 8.270 nan 0.000 0.433 203 R N 0.178 120.707 120.500 0.048 0.000 2.081 203 R HA -0.098 4.244 4.340 0.004 0.000 0.235 203 R C 2.031 178.341 176.300 0.018 0.000 1.131 203 R CA 1.725 57.843 56.100 0.031 0.000 0.960 203 R CB -0.223 30.086 30.300 0.015 0.000 0.856 203 R HN 0.188 nan 8.270 nan 0.000 0.436 204 V N 0.666 120.565 119.914 -0.025 0.000 2.407 204 V HA -0.226 3.896 4.120 0.004 0.000 0.248 204 V C 1.957 177.945 176.094 -0.176 0.000 1.055 204 V CA 1.738 63.955 62.300 -0.138 0.000 1.049 204 V CB -0.522 31.148 31.823 -0.255 0.000 0.662 204 V HN 0.248 nan 8.190 nan 0.000 0.455 205 F N -0.315 119.609 119.950 -0.044 0.000 2.293 205 F HA -0.003 4.528 4.527 0.005 0.000 0.297 205 F C 2.524 178.429 175.800 0.174 0.000 1.089 205 F CA 0.889 58.879 58.000 -0.017 0.000 1.377 205 F CB -0.289 38.623 39.000 -0.146 0.000 1.051 205 F HN -0.028 nan 8.300 nan 0.000 0.511 206 R N 0.426 121.070 120.500 0.239 0.000 2.075 206 R HA -0.117 4.226 4.340 0.004 0.000 0.232 206 R C 1.762 178.120 176.300 0.096 0.000 1.126 206 R CA 1.396 57.590 56.100 0.157 0.000 0.963 206 R CB -1.369 28.969 30.300 0.064 0.000 0.858 206 R HN 0.407 nan 8.270 nan 0.000 0.435 207 N N 0.491 119.218 118.700 0.044 0.000 2.084 207 N HA -0.087 4.655 4.740 0.004 0.000 0.190 207 N C 1.991 177.529 175.510 0.047 0.000 1.030 207 N CA 1.038 54.075 53.050 -0.021 0.000 0.849 207 N CB -0.142 38.382 38.487 0.062 0.000 1.012 207 N HN 0.107 nan 8.380 nan 0.000 0.423 208 I N 0.782 121.434 120.570 0.136 0.000 2.118 208 I HA -0.376 3.796 4.170 0.004 0.000 0.241 208 I C 2.484 178.810 176.117 0.348 0.000 1.070 208 I CA 1.345 62.790 61.300 0.241 0.000 1.327 208 I CB -0.612 37.494 38.000 0.177 0.000 1.034 208 I HN 0.414 nan 8.210 nan 0.000 0.405 209 H N 2.571 121.849 119.070 0.348 0.000 2.319 209 H HA -0.186 4.372 4.556 0.003 0.000 0.299 209 H C 2.405 177.712 175.328 -0.035 0.000 1.092 209 H CA 2.259 58.379 56.048 0.119 0.000 1.302 209 H CB 0.034 29.805 29.762 0.016 0.000 1.373 209 H HN 0.391 nan 8.280 nan 0.000 0.497 210 R N -0.674 119.789 120.500 -0.061 0.000 2.152 210 R HA -0.145 4.197 4.340 0.004 0.000 0.232 210 R C 0.899 177.076 176.300 -0.205 0.000 1.117 210 R CA 1.594 57.536 56.100 -0.263 0.000 0.981 210 R CB -0.408 29.591 30.300 -0.501 0.000 0.870 210 R HN 0.315 nan 8.270 nan 0.000 0.451 211 Y N 0.762 121.114 120.300 0.086 0.000 2.531 211 Y HA 0.295 4.848 4.550 0.004 0.000 0.249 211 Y C 0.615 176.583 175.900 0.112 0.000 1.168 211 Y CA -1.341 56.816 58.100 0.096 0.000 1.226 211 Y CB 0.500 39.040 38.460 0.133 0.000 1.177 211 Y HN -0.039 nan 8.280 nan 0.000 0.527 212 V N -2.256 117.780 119.914 0.204 0.000 3.019 212 V HA 0.752 4.874 4.120 0.004 0.000 0.317 212 V C -0.412 175.707 176.094 0.041 0.000 1.094 212 V CA -1.084 61.309 62.300 0.155 0.000 1.000 212 V CB 2.069 34.053 31.823 0.268 0.000 1.060 212 V HN 0.059 nan 8.190 nan 0.000 0.443 213 D N 0.171 120.588 120.400 0.028 0.000 2.549 213 D HA 0.359 5.001 4.640 0.004 0.000 0.270 213 D C 1.092 177.429 176.300 0.063 0.000 1.181 213 D CA 0.235 54.241 54.000 0.011 0.000 1.070 213 D CB 0.705 41.503 40.800 -0.004 0.000 1.154 213 D HN 0.772 nan 8.370 nan 0.000 0.602 214 T N -3.407 111.178 114.554 0.052 0.000 3.118 214 T HA 0.001 4.353 4.350 0.004 0.000 0.260 214 T C 0.696 175.498 174.700 0.171 0.000 1.139 214 T CA 0.361 62.522 62.100 0.102 0.000 1.085 214 T CB -0.150 68.737 68.868 0.033 0.000 0.934 214 T HN 0.382 nan 8.240 nan 0.000 0.518 215 E N 1.193 121.483 120.200 0.150 0.000 2.476 215 E HA 0.136 4.488 4.350 0.004 0.000 0.199 215 E C 0.164 176.950 176.600 0.311 0.000 1.021 215 E CA 0.097 56.597 56.400 0.166 0.000 0.907 215 E CB 0.185 29.924 29.700 0.065 0.000 0.974 215 E HN 0.388 nan 8.360 nan 0.000 0.489 216 T N 2.478 117.209 114.554 0.294 0.000 2.794 216 T HA 0.271 4.624 4.350 0.004 0.000 0.296 216 T C 0.271 175.118 174.700 0.245 0.000 0.949 216 T CA -0.355 61.902 62.100 0.261 0.000 1.101 216 T CB 0.612 69.593 68.868 0.188 0.000 0.905 216 T HN -0.108 nan 8.240 nan 0.000 0.516 217 R N 2.783 123.387 120.500 0.174 0.000 2.347 217 R HA 0.448 4.790 4.340 0.004 0.000 0.304 217 R C -0.416 175.847 176.300 -0.061 0.000 1.072 217 R CA 0.032 56.075 56.100 -0.096 0.000 0.980 217 R CB 0.089 30.436 30.300 0.079 0.000 0.986 217 R HN 0.544 nan 8.270 nan 0.000 0.448 218 I N 4.204 124.656 120.570 -0.196 0.000 2.418 218 I HA 0.371 4.544 4.170 0.004 0.000 0.287 218 I C -0.468 175.635 176.117 -0.023 0.000 1.008 218 I CA -0.283 61.000 61.300 -0.029 0.000 1.104 218 I CB 1.484 39.516 38.000 0.054 0.000 1.264 218 I HN 0.428 nan 8.210 nan 0.000 0.438 219 I N 7.126 127.717 120.570 0.036 0.000 2.418 219 I HA 0.348 4.521 4.170 0.004 0.000 0.287 219 I C -0.956 175.218 176.117 0.094 0.000 1.008 219 I CA -0.834 60.481 61.300 0.024 0.000 1.104 219 I CB 1.400 39.436 38.000 0.059 0.000 1.264 219 I HN 0.502 nan 8.210 nan 0.000 0.438 220 Y N 4.464 124.781 120.300 0.028 0.000 2.549 220 Y HA 0.781 5.333 4.550 0.003 0.000 0.339 220 Y C -0.727 175.184 175.900 0.018 0.000 1.053 220 Y CA -1.313 56.816 58.100 0.048 0.000 1.105 220 Y CB 1.077 39.662 38.460 0.208 0.000 1.258 220 Y HN 0.368 nan 8.280 nan 0.000 0.478 221 R N 1.587 122.215 120.500 0.213 0.000 2.445 221 R HA 0.613 4.955 4.340 0.004 0.000 0.308 221 R C -0.714 175.636 176.300 0.083 0.000 0.961 221 R CA -0.612 55.507 56.100 0.031 0.000 0.862 221 R CB 2.000 32.294 30.300 -0.010 0.000 1.144 221 R HN 0.956 nan 8.270 nan 0.000 0.447 222 T N 1.136 115.643 114.554 -0.078 0.000 2.654 222 T HA 0.570 4.922 4.350 0.004 0.000 0.289 222 T C -1.745 172.720 174.700 -0.392 0.000 1.062 222 T CA -0.558 61.538 62.100 -0.007 0.000 1.041 222 T CB 0.826 69.838 68.868 0.240 0.000 1.417 222 T HN 0.369 nan 8.240 nan 0.000 0.510 223 Y N 0.615 120.951 120.300 0.061 0.000 2.477 223 Y HA 0.636 5.188 4.550 0.003 0.000 0.347 223 Y C 0.491 176.341 175.900 -0.085 0.000 0.981 223 Y CA -0.602 57.490 58.100 -0.013 0.000 1.033 223 Y CB 2.500 40.961 38.460 0.002 0.000 1.245 223 Y HN 0.812 nan 8.280 nan 0.000 0.455 224 T N -1.100 113.410 114.554 -0.072 0.000 2.883 224 T HA 0.766 5.118 4.350 0.004 0.000 0.301 224 T C 0.218 174.565 174.700 -0.589 0.000 1.158 224 T CA -0.341 61.550 62.100 -0.348 0.000 1.007 224 T CB 1.575 70.185 68.868 -0.430 0.000 1.186 224 T HN 1.476 nan 8.240 nan 0.000 0.499 225 G N 1.502 109.771 108.800 -0.885 0.000 2.547 225 G HA2 -0.256 3.706 3.960 0.004 0.000 0.271 225 G HA3 -0.256 3.706 3.960 0.004 0.000 0.271 225 G C 0.676 175.430 174.900 -0.244 0.000 1.209 225 G CA 0.544 45.231 45.100 -0.688 0.000 0.959 225 G HN 1.070 nan 8.290 nan 0.000 0.563 226 M N 0.678 120.210 119.600 -0.113 0.000 2.374 226 M HA 0.144 4.626 4.480 0.004 0.000 0.264 226 M C 2.438 178.692 176.300 -0.077 0.000 1.067 226 M CA 1.739 56.992 55.300 -0.078 0.000 1.103 226 M CB -0.402 32.172 32.600 -0.044 0.000 1.402 226 M HN 0.516 nan 8.290 nan 0.000 0.444 227 R N -0.802 119.672 120.500 -0.043 0.000 2.293 227 R HA 0.017 4.359 4.340 0.004 0.000 0.219 227 R C 1.733 178.034 176.300 0.002 0.000 1.091 227 R CA 0.839 56.950 56.100 0.019 0.000 1.004 227 R CB -0.484 29.876 30.300 0.101 0.000 0.865 227 R HN 0.400 nan 8.270 nan 0.000 0.469 228 A N 0.802 123.594 122.820 -0.046 0.000 2.239 228 A HA -0.049 4.273 4.320 0.004 0.000 0.209 228 A C 1.890 179.385 177.584 -0.147 0.000 1.171 228 A CA 0.442 52.434 52.037 -0.074 0.000 0.768 228 A CB -0.404 18.556 19.000 -0.067 0.000 0.790 228 A HN 0.323 nan 8.150 nan 0.000 0.478 229 I N -0.637 119.845 120.570 -0.147 0.000 2.493 229 I HA -0.199 3.973 4.170 0.004 0.000 0.254 229 I C 1.916 177.911 176.117 -0.204 0.000 1.160 229 I CA 0.985 62.195 61.300 -0.149 0.000 1.445 229 I CB 0.034 37.951 38.000 -0.139 0.000 1.086 229 I HN 0.367 nan 8.210 nan 0.000 0.433 230 L N -0.784 120.236 121.223 -0.339 0.000 2.072 230 L HA -0.061 4.281 4.340 0.004 0.000 0.205 230 L C 0.238 176.805 176.870 -0.505 0.000 1.079 230 L CA 0.851 55.321 54.840 -0.616 0.000 0.752 230 L CB -0.266 41.166 42.059 -1.046 0.000 0.906 230 L HN 0.212 nan 8.230 nan 0.000 0.436 231 Y N -1.364 118.483 120.300 -0.755 0.000 2.604 231 Y HA 0.532 5.084 4.550 0.003 0.000 0.331 231 Y C -0.648 175.020 175.900 -0.387 0.000 1.158 231 Y CA -1.558 56.191 58.100 -0.586 0.000 1.056 231 Y CB 1.174 39.096 38.460 -0.897 0.000 1.330 231 Y HN -0.134 nan 8.280 nan 0.000 0.457 232 A N 5.582 128.046 122.820 -0.593 0.000 2.488 232 A HA 0.492 4.814 4.320 0.004 0.000 0.249 232 A C -2.583 174.970 177.584 -0.052 0.000 1.083 232 A CA -0.928 50.916 52.037 -0.321 0.000 0.768 232 A CB -0.682 18.088 19.000 -0.385 0.000 1.017 232 A HN 0.381 nan 8.150 nan 0.000 0.496 233 P HA 0.279 nan 4.420 nan 0.000 0.274 233 P C -0.453 176.921 177.300 0.124 0.000 1.256 233 P CA -0.527 62.684 63.100 0.186 0.000 0.795 233 P CB 0.417 32.190 31.700 0.121 0.000 1.038 234 V N 0.943 120.946 119.914 0.148 0.000 2.521 234 V HA 0.114 4.236 4.120 0.004 0.000 0.286 234 V C 1.007 177.083 176.094 -0.030 0.000 1.034 234 V CA 0.175 62.486 62.300 0.018 0.000 1.045 234 V CB 0.018 31.766 31.823 -0.124 0.000 0.974 234 V HN 0.715 nan 8.190 nan 0.000 0.480 235 S N 2.125 117.784 115.700 -0.068 0.000 2.601 235 S HA 0.161 4.633 4.470 0.004 0.000 0.271 235 S C 0.833 175.373 174.600 -0.100 0.000 1.305 235 S CA -0.181 57.982 58.200 -0.060 0.000 1.022 235 S CB 1.236 64.407 63.200 -0.048 0.000 0.940 235 S HN 0.791 nan 8.310 nan 0.000 0.525 236 D N 0.869 121.236 120.400 -0.055 0.000 2.178 236 D HA -0.164 4.478 4.640 0.004 0.000 0.201 236 D C 1.388 177.646 176.300 -0.069 0.000 0.980 236 D CA 1.676 55.644 54.000 -0.053 0.000 0.842 236 D CB -0.216 40.578 40.800 -0.011 0.000 0.948 236 D HN 0.810 nan 8.370 nan 0.000 0.472 237 D N -0.468 119.897 120.400 -0.057 0.000 2.144 237 D HA -0.159 4.483 4.640 0.004 0.000 0.199 237 D C 1.416 177.671 176.300 -0.076 0.000 0.984 237 D CA 1.075 55.044 54.000 -0.052 0.000 0.834 237 D CB -0.001 40.778 40.800 -0.035 0.000 0.955 237 D HN 0.116 nan 8.370 nan 0.000 0.465 238 D N 0.120 120.449 120.400 -0.118 0.000 2.158 238 D HA -0.158 4.484 4.640 0.004 0.000 0.197 238 D C 1.742 177.872 176.300 -0.283 0.000 0.995 238 D CA 1.036 54.936 54.000 -0.166 0.000 0.846 238 D CB -0.333 40.330 40.800 -0.228 0.000 0.941 238 D HN 0.588 nan 8.370 nan 0.000 0.456 239 I N -0.650 119.709 120.570 -0.352 0.000 3.864 239 I HA 0.143 4.315 4.170 0.004 0.000 0.326 239 I C 0.019 176.191 176.117 0.092 0.000 1.444 239 I CA -0.478 60.629 61.300 -0.321 0.000 1.195 239 I CB -0.347 37.330 38.000 -0.538 0.000 1.124 239 I HN -0.288 nan 8.210 nan 0.000 0.407 240 T N -0.836 113.743 114.554 0.041 0.000 2.908 240 T HA 0.379 4.731 4.350 0.004 0.000 0.301 240 T C 1.275 175.981 174.700 0.011 0.000 1.019 240 T CA 0.379 62.494 62.100 0.026 0.000 1.152 240 T CB 0.948 69.794 68.868 -0.036 0.000 0.966 240 T HN 0.911 nan 8.240 nan 0.000 0.540 241 G N 1.820 110.602 108.800 -0.030 0.000 2.175 241 G HA2 -0.180 3.782 3.960 0.004 0.000 0.244 241 G HA3 -0.180 3.782 3.960 0.004 0.000 0.244 241 G C -0.145 174.653 174.900 -0.169 0.000 0.982 241 G CA -0.237 44.776 45.100 -0.146 0.000 0.641 241 G HN 0.730 nan 8.290 nan 0.000 0.527 242 F N 0.426 120.457 119.950 0.135 0.000 2.556 242 F HA 0.780 5.308 4.527 0.003 0.000 0.327 242 F C 0.778 176.651 175.800 0.121 0.000 1.059 242 F CA -1.037 57.060 58.000 0.162 0.000 0.953 242 F CB 1.463 40.550 39.000 0.144 0.000 1.227 242 F HN 0.210 nan 8.300 nan 0.000 0.478 243 R N 0.901 121.606 120.500 0.342 0.000 2.494 243 R HA 0.651 4.993 4.340 0.004 0.000 0.305 243 R C -1.116 175.339 176.300 0.259 0.000 0.959 243 R CA -0.985 55.263 56.100 0.246 0.000 0.864 243 R CB 1.419 31.835 30.300 0.193 0.000 1.159 243 R HN 0.607 nan 8.270 nan 0.000 0.446 244 R N 1.795 122.407 120.500 0.186 0.000 2.489 244 R HA 0.181 4.524 4.340 0.004 0.000 0.287 244 R C 0.230 176.623 176.300 0.155 0.000 1.053 244 R CA 0.527 56.715 56.100 0.146 0.000 1.036 244 R CB 1.139 31.497 30.300 0.097 0.000 0.966 244 R HN 0.887 nan 8.270 nan 0.000 0.432 245 A N 1.988 124.910 122.820 0.170 0.000 2.585 245 A HA 0.424 4.746 4.320 0.004 0.000 0.266 245 A C 0.292 177.951 177.584 0.124 0.000 1.178 245 A CA 0.256 52.413 52.037 0.201 0.000 0.966 245 A CB 0.810 20.062 19.000 0.420 0.000 1.170 245 A HN 0.817 nan 8.150 nan 0.000 0.558 246 G N -1.311 107.525 108.800 0.060 0.000 2.358 246 G HA2 0.489 4.451 3.960 0.004 0.000 0.303 246 G HA3 0.489 4.451 3.960 0.004 0.000 0.303 246 G C -1.679 173.199 174.900 -0.036 0.000 1.537 246 G CA -0.018 45.092 45.100 0.016 0.000 0.928 246 G HN 0.783 nan 8.290 nan 0.000 0.656 247 V N -0.289 119.600 119.914 -0.042 0.000 2.971 247 V HA 0.739 4.861 4.120 0.004 0.000 0.309 247 V C -0.471 175.588 176.094 -0.060 0.000 1.130 247 V CA -0.863 61.397 62.300 -0.066 0.000 0.964 247 V CB 2.141 33.943 31.823 -0.035 0.000 1.029 247 V HN 0.937 nan 8.190 nan 0.000 0.427 248 V N 4.811 124.678 119.914 -0.077 0.000 2.376 248 V HA 0.434 4.556 4.120 0.004 0.000 0.287 248 V C -0.182 175.885 176.094 -0.045 0.000 1.015 248 V CA -0.407 61.855 62.300 -0.064 0.000 0.834 248 V CB 1.489 33.261 31.823 -0.085 0.000 1.001 248 V HN 0.651 nan 8.190 nan 0.000 0.428 249 L N 7.997 129.215 121.223 -0.008 0.000 2.367 249 L HA 0.389 4.731 4.340 0.004 0.000 0.275 249 L C -1.632 175.246 176.870 0.013 0.000 1.129 249 L CA -1.350 53.514 54.840 0.040 0.000 0.839 249 L CB 0.890 43.005 42.059 0.093 0.000 1.133 249 L HN 0.428 nan 8.230 nan 0.000 0.453 250 P HA 0.213 nan 4.420 nan 0.000 0.274 250 P C -0.838 176.452 177.300 -0.017 0.000 1.237 250 P CA -0.330 62.755 63.100 -0.026 0.000 0.793 250 P CB 1.555 33.229 31.700 -0.044 0.000 0.977 251 S N -1.374 114.296 115.700 -0.050 0.000 2.720 251 S HA 0.729 5.201 4.470 0.004 0.000 0.287 251 S C 0.537 175.072 174.600 -0.109 0.000 1.168 251 S CA 0.047 58.212 58.200 -0.058 0.000 0.832 251 S CB 1.040 64.219 63.200 -0.035 0.000 1.166 251 S HN 0.866 nan 8.310 nan 0.000 0.493 252 G N 1.765 110.497 108.800 -0.112 0.000 2.596 252 G HA2 -0.286 3.676 3.960 0.004 0.000 0.304 252 G HA3 -0.286 3.676 3.960 0.004 0.000 0.304 252 G C 0.283 174.990 174.900 -0.322 0.000 1.189 252 G CA 0.577 45.590 45.100 -0.144 0.000 0.986 252 G HN 0.853 nan 8.290 nan 0.000 0.548 253 K N 0.031 120.253 120.400 -0.296 0.000 2.358 253 K HA 0.386 4.708 4.320 0.004 0.000 0.200 253 K C 0.823 177.283 176.600 -0.234 0.000 1.030 253 K CA 0.048 56.075 56.287 -0.435 0.000 1.097 253 K CB 1.260 33.711 32.500 -0.083 0.000 0.862 253 K HN 0.311 nan 8.250 nan 0.000 0.534 254 V N 3.282 123.096 119.914 -0.167 0.000 2.673 254 V HA -0.070 4.053 4.120 0.004 0.000 0.303 254 V C 1.122 177.196 176.094 -0.034 0.000 1.046 254 V CA 0.365 62.614 62.300 -0.085 0.000 1.126 254 V CB 0.591 32.352 31.823 -0.103 0.000 0.934 254 V HN 0.280 nan 8.190 nan 0.000 0.487 255 N N 2.941 121.665 118.700 0.039 0.000 2.432 255 N HA 0.042 4.785 4.740 0.004 0.000 0.174 255 N C 0.469 175.936 175.510 -0.072 0.000 1.037 255 N CA 0.387 53.500 53.050 0.105 0.000 0.892 255 N CB -0.002 38.628 38.487 0.238 0.000 1.049 255 N HN 0.676 nan 8.380 nan 0.000 0.442 256 N N -0.075 118.496 118.700 -0.215 0.000 2.518 256 N HA 0.211 4.954 4.740 0.004 0.000 0.283 256 N C -0.672 174.687 175.510 -0.252 0.000 1.119 256 N CA 0.110 52.925 53.050 -0.391 0.000 0.983 256 N CB 1.110 39.379 38.487 -0.364 0.000 1.139 256 N HN -0.127 nan 8.380 nan 0.000 0.465 257 T N 1.167 115.565 114.554 -0.260 0.000 2.882 257 T HA 0.306 4.658 4.350 0.004 0.000 0.287 257 T C -0.214 174.373 174.700 -0.188 0.000 0.992 257 T CA -0.349 61.654 62.100 -0.161 0.000 1.076 257 T CB 0.770 69.574 68.868 -0.106 0.000 0.961 257 T HN 0.274 nan 8.240 nan 0.000 0.490 258 S N 1.977 117.574 115.700 -0.172 0.000 2.449 258 S HA 0.596 5.068 4.470 0.004 0.000 0.310 258 S C -0.467 173.972 174.600 -0.268 0.000 1.096 258 S CA -0.750 57.327 58.200 -0.205 0.000 1.095 258 S CB 1.176 64.286 63.200 -0.150 0.000 1.007 258 S HN 0.476 nan 8.310 nan 0.000 0.474 259 V N 3.946 123.581 119.914 -0.466 0.000 2.495 259 V HA 0.476 4.598 4.120 0.004 0.000 0.298 259 V C -0.600 175.249 176.094 -0.409 0.000 1.031 259 V CA -0.858 61.118 62.300 -0.540 0.000 0.871 259 V CB 1.575 32.794 31.823 -1.008 0.000 0.988 259 V HN 0.729 nan 8.190 nan 0.000 0.432 260 L N 7.373 128.470 121.223 -0.210 0.000 2.264 260 L HA 0.781 5.123 4.340 0.004 0.000 0.289 260 L C -0.216 176.601 176.870 -0.088 0.000 1.044 260 L CA 0.145 54.901 54.840 -0.140 0.000 0.807 260 L CB 1.360 43.377 42.059 -0.070 0.000 1.192 260 L HN 0.620 nan 8.230 nan 0.000 0.425 261 V N 1.709 121.554 119.914 -0.116 0.000 3.001 261 V HA 0.695 4.817 4.120 0.004 0.000 0.314 261 V C -0.880 175.093 176.094 -0.202 0.000 1.099 261 V CA -0.767 61.547 62.300 0.024 0.000 0.989 261 V CB 1.873 33.814 31.823 0.197 0.000 1.040 261 V HN 0.597 nan 8.190 nan 0.000 0.434 262 F N 0.804 120.934 119.950 0.299 0.000 2.551 262 F HA 0.595 5.124 4.527 0.003 0.000 0.316 262 F C 0.205 176.197 175.800 0.319 0.000 1.089 262 F CA -0.771 57.400 58.000 0.285 0.000 0.915 262 F CB 2.183 41.281 39.000 0.164 0.000 1.186 262 F HN 0.681 nan 8.300 nan 0.000 0.456 263 K N 2.132 122.770 120.400 0.396 0.000 2.382 263 K HA 0.266 4.588 4.320 0.004 0.000 0.275 263 K C -0.716 175.902 176.600 0.030 0.000 1.009 263 K CA -0.262 56.016 56.287 -0.014 0.000 0.970 263 K CB 0.478 32.860 32.500 -0.196 0.000 0.934 263 K HN 0.740 nan 8.250 nan 0.000 0.479 264 C N 4.892 124.174 119.300 -0.030 0.000 2.604 264 C HA 0.504 4.966 4.460 0.004 0.000 0.396 264 C C -1.908 173.072 174.990 -0.018 0.000 1.282 264 C CA -0.790 58.237 59.018 0.016 0.000 2.292 264 C CB 0.151 27.911 27.740 0.033 0.000 2.633 264 C HN 0.823 nan 8.230 nan 0.000 0.620 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.106 63.100 0.009 0.000 0.800 265 P CB 0.000 31.705 31.700 0.009 0.000 0.726