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 2cmc_1_A DATA FIRST_RESID -4 DATA SEQUENCE HHHHHHEMEK EFEQIDKSGS WAAIYQDIRH EASDFPCRVA KLPKNKNRNR DATA SEQUENCE YRDVSPFDHS RIKLHQEDND YINASLIKME EAQRSYILTQ GPLPNTCGHF DATA SEQUENCE WEMVWEQKSR GVVMLNRVME KGSLKCAQYW PQKEEKEMIF EDTNLKLTLI DATA SEQUENCE SEDIKSYYTV RQLELENLTT QETREILHFH YTTWPDFGVP ESPASFLNFL DATA SEQUENCE FKVRESGSLS PEHGPVVVHC SAGIGRSGTF CLADTCLLLM DKRKDPSSVD DATA SEQUENCE IKKVLLEMRK FRMGLIQTAD QLRFSYLAVI EGAKFI 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.179 175.328 -0.249 0.000 0.993 -4 H CA 0.000 55.969 56.048 -0.132 0.000 1.023 -4 H CB 0.000 29.731 29.762 -0.052 0.000 1.292 -3 H N -0.559 118.591 119.070 0.133 0.000 2.460 -3 H HA -0.158 4.398 4.556 -0.001 0.000 0.297 -3 H C 1.977 177.404 175.328 0.166 0.000 1.103 -3 H CA 2.448 58.571 56.048 0.124 0.000 1.292 -3 H CB -0.175 29.629 29.762 0.070 0.000 1.376 -3 H HN 0.616 nan 8.280 nan 0.000 0.531 -2 H N -0.565 118.572 119.070 0.111 0.000 2.363 -2 H HA -0.071 4.485 4.556 -0.001 0.000 0.301 -2 H C 1.880 177.336 175.328 0.214 0.000 1.074 -2 H CA 1.761 57.849 56.048 0.067 0.000 1.354 -2 H CB -0.060 29.591 29.762 -0.184 0.000 1.397 -2 H HN 0.553 nan 8.280 nan 0.000 0.516 -1 H N -1.393 117.815 119.070 0.229 0.000 2.321 -1 H HA -0.130 4.425 4.556 -0.001 0.000 0.300 -1 H C 1.990 177.318 175.328 -0.001 0.000 1.087 -1 H CA 1.247 57.274 56.048 -0.035 0.000 1.319 -1 H CB 0.132 29.756 29.762 -0.229 0.000 1.379 -1 H HN 0.457 nan 8.280 nan 0.000 0.501 0 H N -0.887 118.278 119.070 0.159 0.000 2.357 0 H HA -0.123 4.433 4.556 -0.001 0.000 0.301 0 H C 2.277 177.647 175.328 0.070 0.000 1.082 0 H CA 1.682 57.769 56.048 0.066 0.000 1.342 0 H CB -0.620 29.143 29.762 0.001 0.000 1.389 0 H HN 0.523 nan 8.280 nan 0.000 0.511 1 H N 1.119 120.274 119.070 0.141 0.000 2.319 1 H HA -0.104 4.452 4.556 -0.001 0.000 0.299 1 H C 1.990 177.334 175.328 0.027 0.000 1.092 1 H CA 1.875 57.969 56.048 0.077 0.000 1.302 1 H CB 0.371 30.169 29.762 0.060 0.000 1.373 1 H HN 0.138 nan 8.280 nan 0.000 0.497 2 E N 0.380 120.576 120.200 -0.007 0.000 2.058 2 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 2 E C 2.468 179.077 176.600 0.016 0.000 0.997 2 E CA 1.331 57.706 56.400 -0.042 0.000 0.801 2 E CB -0.386 29.276 29.700 -0.064 0.000 0.746 2 E HN 0.616 nan 8.360 nan 0.000 0.450 3 M N 0.511 120.160 119.600 0.083 0.000 2.082 3 M HA -0.212 4.267 4.480 -0.001 0.000 0.258 3 M C 2.138 178.548 176.300 0.185 0.000 1.069 3 M CA 1.664 57.059 55.300 0.159 0.000 1.102 3 M CB -0.362 32.330 32.600 0.152 0.000 1.336 3 M HN 0.089 nan 8.290 nan 0.000 0.404 4 E N -0.099 120.151 120.200 0.082 0.000 2.072 4 E HA -0.210 4.140 4.350 -0.001 0.000 0.191 4 E C 2.013 178.651 176.600 0.063 0.000 0.985 4 E CA 1.047 57.489 56.400 0.071 0.000 0.801 4 E CB -0.201 29.497 29.700 -0.003 0.000 0.750 4 E HN 0.418 nan 8.360 nan 0.000 0.452 5 K N 1.170 121.516 120.400 -0.089 0.000 2.026 5 K HA -0.247 4.073 4.320 -0.001 0.000 0.208 5 K C 2.179 178.762 176.600 -0.028 0.000 1.048 5 K CA 1.564 57.788 56.287 -0.106 0.000 0.929 5 K CB 0.046 32.408 32.500 -0.229 0.000 0.713 5 K HN -0.098 nan 8.250 nan 0.000 0.439 6 E N 0.576 120.784 120.200 0.013 0.000 2.033 6 E HA -0.237 4.112 4.350 -0.001 0.000 0.199 6 E C 1.755 178.317 176.600 -0.065 0.000 1.011 6 E CA 1.804 58.211 56.400 0.012 0.000 0.815 6 E CB -0.586 29.189 29.700 0.125 0.000 0.755 6 E HN 0.370 nan 8.360 nan 0.000 0.451 7 F N 1.410 121.306 119.950 -0.091 0.000 2.091 7 F HA -0.212 4.315 4.527 -0.001 0.000 0.299 7 F C 2.008 177.732 175.800 -0.127 0.000 1.103 7 F CA 2.293 60.179 58.000 -0.190 0.000 1.228 7 F CB -0.259 38.747 39.000 0.009 0.000 0.984 7 F HN 0.112 nan 8.300 nan 0.000 0.477 8 E N -0.441 119.771 120.200 0.020 0.000 2.077 8 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 8 E C 2.208 178.692 176.600 -0.194 0.000 0.989 8 E CA 1.292 57.658 56.400 -0.057 0.000 0.800 8 E CB -0.225 29.500 29.700 0.042 0.000 0.746 8 E HN 0.508 nan 8.360 nan 0.000 0.452 9 Q N 0.385 120.069 119.800 -0.193 0.000 2.050 9 Q HA -0.131 4.209 4.340 -0.001 0.000 0.202 9 Q C 2.345 178.147 176.000 -0.331 0.000 0.980 9 Q CA 1.146 56.824 55.803 -0.207 0.000 0.840 9 Q CB -0.285 28.356 28.738 -0.162 0.000 0.898 9 Q HN 0.409 nan 8.270 nan 0.000 0.424 10 I N 0.815 121.075 120.570 -0.518 0.000 2.315 10 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 10 I C 1.940 177.570 176.117 -0.811 0.000 1.117 10 I CA 1.148 61.967 61.300 -0.803 0.000 1.404 10 I CB -0.186 37.008 38.000 -1.344 0.000 1.071 10 I HN 0.107 nan 8.210 nan 0.000 0.419 11 D N 1.178 121.178 120.400 -0.667 0.000 2.084 11 D HA -0.187 4.453 4.640 -0.001 0.000 0.196 11 D C 2.147 178.328 176.300 -0.198 0.000 0.985 11 D CA 1.409 55.202 54.000 -0.345 0.000 0.826 11 D CB -0.010 40.557 40.800 -0.388 0.000 0.978 11 D HN 0.320 nan 8.370 nan 0.000 0.456 12 K N 0.024 120.315 120.400 -0.183 0.000 2.103 12 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 12 K C 1.797 178.330 176.600 -0.112 0.000 1.048 12 K CA 1.767 57.990 56.287 -0.108 0.000 0.930 12 K CB -0.393 32.055 32.500 -0.086 0.000 0.716 12 K HN 0.111 nan 8.250 nan 0.000 0.444 13 S N -0.047 115.555 115.700 -0.165 0.000 2.593 13 S HA 0.176 4.646 4.470 -0.001 0.000 0.217 13 S C 1.135 175.649 174.600 -0.145 0.000 0.966 13 S CA -0.100 58.013 58.200 -0.144 0.000 0.914 13 S CB -0.227 62.874 63.200 -0.165 0.000 0.776 13 S HN 0.607 nan 8.310 nan 0.000 0.523 14 G N 1.124 109.832 108.800 -0.154 0.000 2.386 14 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.295 14 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.295 14 G C 0.359 175.177 174.900 -0.137 0.000 0.979 14 G CA 0.392 45.439 45.100 -0.088 0.000 1.193 14 G HN 0.583 nan 8.290 nan 0.000 0.508 15 S N -1.390 114.110 115.700 -0.332 0.000 2.557 15 S HA 0.172 4.641 4.470 -0.001 0.000 0.223 15 S C 1.699 176.158 174.600 -0.235 0.000 0.969 15 S CA 0.330 58.358 58.200 -0.287 0.000 0.927 15 S CB -0.073 62.919 63.200 -0.347 0.000 0.806 15 S HN 0.667 nan 8.310 nan 0.000 0.489 16 W N 2.345 123.607 121.300 -0.063 0.000 2.363 16 W HA -0.108 4.552 4.660 -0.001 0.000 0.296 16 W C 2.593 179.148 176.519 0.061 0.000 1.212 16 W CA 0.731 58.065 57.345 -0.020 0.000 1.260 16 W CB -0.473 28.957 29.460 -0.050 0.000 1.131 16 W HN 0.314 nan 8.180 nan 0.000 0.530 17 A N 0.909 123.887 122.820 0.264 0.000 1.873 17 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 17 A C 2.097 179.796 177.584 0.192 0.000 1.193 17 A CA 2.851 55.023 52.037 0.226 0.000 0.629 17 A CB -1.383 17.700 19.000 0.139 0.000 0.826 17 A HN 0.237 nan 8.150 nan 0.000 0.447 18 A N -0.114 122.768 122.820 0.103 0.000 1.873 18 A HA -0.035 4.284 4.320 -0.001 0.000 0.215 18 A C 2.046 179.675 177.584 0.076 0.000 1.186 18 A CA 1.550 53.620 52.037 0.055 0.000 0.616 18 A CB -0.535 18.467 19.000 0.003 0.000 0.823 18 A HN 0.445 nan 8.150 nan 0.000 0.442 19 I N -1.356 119.275 120.570 0.102 0.000 2.163 19 I HA -0.261 3.909 4.170 -0.001 0.000 0.243 19 I C 2.469 178.704 176.117 0.197 0.000 1.085 19 I CA 1.875 63.255 61.300 0.133 0.000 1.347 19 I CB -1.615 36.492 38.000 0.178 0.000 1.044 19 I HN 0.532 nan 8.210 nan 0.000 0.408 20 Y N 2.090 122.475 120.300 0.142 0.000 2.224 20 Y HA -0.306 4.244 4.550 0.000 0.000 0.289 20 Y C 2.799 178.763 175.900 0.106 0.000 1.146 20 Y CA 2.218 60.402 58.100 0.139 0.000 1.182 20 Y CB -0.579 37.971 38.460 0.150 0.000 0.983 20 Y HN 0.233 nan 8.280 nan 0.000 0.524 21 Q N 0.562 120.346 119.800 -0.027 0.000 2.084 21 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 21 Q C 1.591 177.551 176.000 -0.065 0.000 0.978 21 Q CA 2.313 58.054 55.803 -0.104 0.000 0.844 21 Q CB -0.435 28.286 28.738 -0.027 0.000 0.898 21 Q HN 0.470 nan 8.270 nan 0.000 0.426 22 D N -0.103 120.291 120.400 -0.010 0.000 2.144 22 D HA -0.116 4.524 4.640 -0.001 0.000 0.200 22 D C 1.895 178.217 176.300 0.037 0.000 0.978 22 D CA 1.224 55.240 54.000 0.027 0.000 0.833 22 D CB -0.176 40.644 40.800 0.034 0.000 0.961 22 D HN 0.388 nan 8.370 nan 0.000 0.470 23 I N 0.755 121.332 120.570 0.011 0.000 2.179 23 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 23 I C 2.559 178.653 176.117 -0.038 0.000 1.088 23 I CA 1.128 62.437 61.300 0.015 0.000 1.357 23 I CB -0.150 37.886 38.000 0.060 0.000 1.051 23 I HN -0.082 nan 8.210 nan 0.000 0.409 24 R N -0.517 119.888 120.500 -0.158 0.000 2.073 24 R HA -0.195 4.145 4.340 -0.001 0.000 0.234 24 R C 2.449 178.732 176.300 -0.028 0.000 1.134 24 R CA 1.367 57.383 56.100 -0.139 0.000 0.952 24 R CB -0.656 29.487 30.300 -0.261 0.000 0.850 24 R HN 0.466 nan 8.270 nan 0.000 0.433 25 H N 0.757 119.770 119.070 -0.095 0.000 2.489 25 H HA -0.078 4.477 4.556 -0.001 0.000 0.293 25 H C 0.739 176.039 175.328 -0.046 0.000 1.066 25 H CA 1.283 57.295 56.048 -0.060 0.000 1.305 25 H CB 0.425 30.156 29.762 -0.052 0.000 1.386 25 H HN 0.339 nan 8.280 nan 0.000 0.551 26 E N -0.134 120.067 120.200 0.003 0.000 2.481 26 E HA 0.227 4.577 4.350 -0.001 0.000 0.198 26 E C 0.486 177.056 176.600 -0.050 0.000 1.027 26 E CA -0.157 56.223 56.400 -0.033 0.000 0.900 26 E CB 0.704 30.418 29.700 0.023 0.000 0.993 26 E HN 0.300 nan 8.360 nan 0.000 0.482 27 A N 1.910 124.708 122.820 -0.038 0.000 2.520 27 A HA 0.169 4.489 4.320 -0.001 0.000 0.235 27 A C 0.664 178.202 177.584 -0.077 0.000 1.065 27 A CA -0.154 51.876 52.037 -0.013 0.000 0.764 27 A CB 0.192 19.211 19.000 0.031 0.000 1.002 27 A HN 0.208 nan 8.150 nan 0.000 0.502 28 S N 0.835 116.478 115.700 -0.095 0.000 2.603 28 S HA 0.473 4.943 4.470 -0.001 0.000 0.268 28 S C -0.549 173.796 174.600 -0.425 0.000 1.317 28 S CA -0.373 57.630 58.200 -0.328 0.000 1.012 28 S CB 1.230 64.183 63.200 -0.412 0.000 0.926 28 S HN 0.700 nan 8.310 nan 0.000 0.539 29 D N 0.302 120.276 120.400 -0.711 0.000 2.593 29 D HA 0.579 5.218 4.640 -0.001 0.000 0.251 29 D C -1.564 174.221 176.300 -0.857 0.000 1.140 29 D CA -0.454 53.232 54.000 -0.523 0.000 0.855 29 D CB 0.641 41.307 40.800 -0.222 0.000 1.267 29 D HN 0.383 nan 8.370 nan 0.000 0.532 30 F N 2.901 122.596 119.950 -0.426 0.000 2.598 30 F HA 0.587 5.114 4.527 0.000 0.000 0.327 30 F C -1.664 174.168 175.800 0.053 0.000 1.057 30 F CA -1.904 55.907 58.000 -0.314 0.000 0.957 30 F CB 1.308 39.948 39.000 -0.600 0.000 1.278 30 F HN 0.119 nan 8.300 nan 0.000 0.484 31 P HA 0.156 nan 4.420 nan 0.000 0.275 31 P C -0.774 176.701 177.300 0.291 0.000 1.228 31 P CA -0.230 63.010 63.100 0.234 0.000 0.786 31 P CB 1.001 32.795 31.700 0.158 0.000 0.927 32 C N 2.726 122.153 119.300 0.213 0.000 2.955 32 C HA 0.274 4.734 4.460 -0.001 0.000 0.229 32 C C 2.070 177.111 174.990 0.085 0.000 1.842 32 C CA -0.414 58.706 59.018 0.169 0.000 1.539 32 C CB -1.104 26.725 27.740 0.149 0.000 2.869 32 C HN 0.658 nan 8.230 nan 0.000 0.503 33 R N 0.645 121.191 120.500 0.076 0.000 2.080 33 R HA -0.118 4.222 4.340 -0.001 0.000 0.236 33 R C 1.986 178.275 176.300 -0.019 0.000 1.137 33 R CA 1.582 57.700 56.100 0.031 0.000 0.943 33 R CB -0.394 29.929 30.300 0.038 0.000 0.846 33 R HN 0.463 nan 8.270 nan 0.000 0.431 34 V N 1.343 121.247 119.914 -0.016 0.000 2.255 34 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 34 V C 2.574 178.484 176.094 -0.308 0.000 1.051 34 V CA 2.002 64.242 62.300 -0.100 0.000 1.018 34 V CB -0.960 30.861 31.823 -0.004 0.000 0.641 34 V HN 0.448 nan 8.190 nan 0.000 0.445 35 A N -0.475 122.199 122.820 -0.244 0.000 1.958 35 A HA -0.254 4.066 4.320 -0.001 0.000 0.221 35 A C 2.107 179.528 177.584 -0.271 0.000 1.178 35 A CA 1.913 53.737 52.037 -0.355 0.000 0.642 35 A CB -0.403 18.602 19.000 0.009 0.000 0.816 35 A HN 0.435 nan 8.150 nan 0.000 0.453 36 K N -0.407 119.910 120.400 -0.138 0.000 2.444 36 K HA 0.252 4.572 4.320 -0.001 0.000 0.193 36 K C 0.141 176.683 176.600 -0.096 0.000 1.024 36 K CA -0.085 56.151 56.287 -0.085 0.000 1.077 36 K CB -0.387 32.096 32.500 -0.028 0.000 0.833 36 K HN 0.494 nan 8.250 nan 0.000 0.517 37 L N 2.103 123.238 121.223 -0.147 0.000 2.499 37 L HA -0.006 4.334 4.340 -0.001 0.000 0.273 37 L C -1.191 175.620 176.870 -0.099 0.000 1.195 37 L CA -1.150 53.622 54.840 -0.113 0.000 0.882 37 L CB 0.270 42.250 42.059 -0.132 0.000 1.133 37 L HN -0.107 nan 8.230 nan 0.000 0.483 38 P HA -0.248 nan 4.420 nan 0.000 0.216 38 P C 1.127 178.405 177.300 -0.036 0.000 1.157 38 P CA 1.610 64.687 63.100 -0.037 0.000 0.880 38 P CB 0.069 31.756 31.700 -0.022 0.000 0.791 39 K N -0.801 119.577 120.400 -0.037 0.000 2.281 39 K HA -0.142 4.178 4.320 -0.001 0.000 0.203 39 K C 1.227 177.815 176.600 -0.019 0.000 1.046 39 K CA 1.815 58.091 56.287 -0.019 0.000 0.938 39 K CB -0.965 31.528 32.500 -0.012 0.000 0.737 39 K HN 0.251 nan 8.250 nan 0.000 0.458 40 N N 0.900 119.551 118.700 -0.081 0.000 2.322 40 N HA 0.005 4.744 4.740 -0.001 0.000 0.194 40 N C 1.242 176.733 175.510 -0.031 0.000 1.126 40 N CA -0.173 52.818 53.050 -0.099 0.000 0.845 40 N CB 0.264 38.464 38.487 -0.479 0.000 0.976 40 N HN 0.266 nan 8.380 nan 0.000 0.475 41 K N 2.125 122.512 120.400 -0.021 0.000 2.020 41 K HA -0.188 4.132 4.320 -0.001 0.000 0.212 41 K C 0.980 177.595 176.600 0.024 0.000 1.050 41 K CA 1.968 58.254 56.287 -0.000 0.000 0.929 41 K CB -0.057 32.442 32.500 -0.002 0.000 0.714 41 K HN 0.269 nan 8.250 nan 0.000 0.443 42 N N -0.096 118.624 118.700 0.034 0.000 2.421 42 N HA -0.029 4.710 4.740 -0.001 0.000 0.201 42 N C 0.689 176.236 175.510 0.061 0.000 1.198 42 N CA 0.193 53.264 53.050 0.035 0.000 0.838 42 N CB 0.316 38.819 38.487 0.027 0.000 1.011 42 N HN 0.203 nan 8.380 nan 0.000 0.463 43 R N -0.788 119.778 120.500 0.109 0.000 2.365 43 R HA 0.223 4.562 4.340 -0.001 0.000 0.223 43 R C -0.471 175.921 176.300 0.154 0.000 0.899 43 R CA -0.149 56.053 56.100 0.170 0.000 1.059 43 R CB 0.206 30.693 30.300 0.312 0.000 1.086 43 R HN 0.214 nan 8.270 nan 0.000 0.522 44 N N 0.942 119.708 118.700 0.111 0.000 2.392 44 N HA 0.120 4.859 4.740 -0.001 0.000 0.283 44 N C 0.174 175.670 175.510 -0.023 0.000 1.003 44 N CA -0.159 52.939 53.050 0.080 0.000 0.892 44 N CB 2.166 40.716 38.487 0.105 0.000 1.193 44 N HN 0.018 nan 8.380 nan 0.000 0.487 45 R N 2.020 122.452 120.500 -0.112 0.000 2.090 45 R HA -0.004 4.336 4.340 -0.001 0.000 0.228 45 R C -0.371 175.642 176.300 -0.477 0.000 1.110 45 R CA 1.399 57.277 56.100 -0.371 0.000 0.973 45 R CB 0.233 30.192 30.300 -0.569 0.000 0.869 45 R HN 0.514 nan 8.270 nan 0.000 0.440 46 Y N -0.705 119.614 120.300 0.032 0.000 2.477 46 Y HA 0.283 4.832 4.550 -0.001 0.000 0.347 46 Y C 0.522 176.442 175.900 0.033 0.000 0.981 46 Y CA -1.214 56.906 58.100 0.034 0.000 1.033 46 Y CB 1.603 40.085 38.460 0.037 0.000 1.245 46 Y HN -0.090 nan 8.280 nan 0.000 0.455 47 R N -0.098 120.515 120.500 0.189 0.000 2.236 47 R HA -0.045 4.295 4.340 -0.001 0.000 0.208 47 R C 0.166 176.527 176.300 0.102 0.000 1.036 47 R CA 1.544 57.712 56.100 0.113 0.000 1.001 47 R CB -0.061 30.287 30.300 0.079 0.000 0.896 47 R HN 0.703 nan 8.270 nan 0.000 0.464 48 D N 0.777 121.247 120.400 0.117 0.000 2.339 48 D HA 0.004 4.643 4.640 -0.001 0.000 0.217 48 D C -0.037 176.298 176.300 0.057 0.000 1.050 48 D CA -0.024 54.018 54.000 0.070 0.000 0.856 48 D CB 0.399 41.226 40.800 0.045 0.000 0.922 48 D HN 0.056 nan 8.370 nan 0.000 0.518 49 V N 1.075 121.045 119.914 0.093 0.000 2.349 49 V HA 0.371 4.491 4.120 -0.001 0.000 0.284 49 V C -0.363 175.768 176.094 0.063 0.000 1.014 49 V CA -0.527 61.810 62.300 0.063 0.000 0.826 49 V CB 1.317 33.197 31.823 0.094 0.000 1.009 49 V HN 0.040 nan 8.190 nan 0.000 0.431 50 S N 6.345 122.045 115.700 -0.000 0.000 2.570 50 S HA 0.713 5.183 4.470 -0.001 0.000 0.286 50 S C -2.887 171.651 174.600 -0.103 0.000 1.099 50 S CA -1.166 57.039 58.200 0.009 0.000 0.913 50 S CB 2.845 66.070 63.200 0.040 0.000 1.085 50 S HN 0.578 nan 8.310 nan 0.000 0.480 51 P HA 0.435 nan 4.420 nan 0.000 0.286 51 P C -1.038 176.221 177.300 -0.068 0.000 1.261 51 P CA -0.542 62.480 63.100 -0.131 0.000 0.821 51 P CB 0.341 32.026 31.700 -0.024 0.000 1.013 52 F N 1.049 121.003 119.950 0.006 0.000 2.496 52 F HA 0.034 4.560 4.527 -0.001 0.000 0.344 52 F C 1.982 177.736 175.800 -0.078 0.000 1.155 52 F CA 0.311 58.299 58.000 -0.020 0.000 1.302 52 F CB -0.383 38.544 39.000 -0.121 0.000 1.159 52 F HN 0.306 nan 8.300 nan 0.000 0.595 53 D N 0.246 120.769 120.400 0.206 0.000 2.097 53 D HA -0.222 4.418 4.640 -0.001 0.000 0.195 53 D C 2.062 178.410 176.300 0.080 0.000 0.989 53 D CA 2.239 56.318 54.000 0.133 0.000 0.827 53 D CB -0.493 40.394 40.800 0.144 0.000 0.966 53 D HN 0.798 nan 8.370 nan 0.000 0.456 54 H N 0.320 119.438 119.070 0.081 0.000 2.457 54 H HA -0.010 4.545 4.556 -0.001 0.000 0.297 54 H C 1.540 176.905 175.328 0.061 0.000 1.092 54 H CA 1.891 57.947 56.048 0.012 0.000 1.309 54 H CB -0.261 29.417 29.762 -0.140 0.000 1.382 54 H HN 0.076 nan 8.280 nan 0.000 0.535 55 S N 0.263 115.768 115.700 -0.325 0.000 2.629 55 S HA 0.144 4.614 4.470 -0.001 0.000 0.236 55 S C 0.800 175.399 174.600 -0.002 0.000 1.010 55 S CA -0.723 57.445 58.200 -0.054 0.000 0.981 55 S CB 0.023 63.230 63.200 0.011 0.000 0.919 55 S HN 0.648 nan 8.310 nan 0.000 0.514 56 R N 1.101 121.596 120.500 -0.007 0.000 2.784 56 R HA 0.311 4.650 4.340 -0.001 0.000 0.266 56 R C -0.319 175.979 176.300 -0.002 0.000 1.044 56 R CA -0.431 55.671 56.100 0.004 0.000 1.151 56 R CB 0.148 30.476 30.300 0.048 0.000 1.037 56 R HN 0.144 nan 8.270 nan 0.000 0.478 57 I N 1.953 122.496 120.570 -0.045 0.000 2.365 57 I HA 0.187 4.356 4.170 -0.001 0.000 0.291 57 I C 0.204 176.286 176.117 -0.057 0.000 1.004 57 I CA -0.495 60.775 61.300 -0.051 0.000 1.311 57 I CB 1.351 39.295 38.000 -0.093 0.000 1.401 57 I HN 0.645 nan 8.210 nan 0.000 0.491 58 K N 6.621 127.020 120.400 -0.003 0.000 2.213 58 K HA 0.526 4.846 4.320 -0.001 0.000 0.270 58 K C -0.621 176.001 176.600 0.037 0.000 1.002 58 K CA -0.692 55.607 56.287 0.021 0.000 0.868 58 K CB 1.788 34.327 32.500 0.066 0.000 1.093 58 K HN 0.408 nan 8.250 nan 0.000 0.454 59 L N 3.376 124.589 121.223 -0.017 0.000 2.456 59 L HA 0.069 4.408 4.340 -0.001 0.000 0.272 59 L C 1.381 178.323 176.870 0.119 0.000 1.189 59 L CA -0.052 54.773 54.840 -0.025 0.000 0.846 59 L CB 0.211 42.218 42.059 -0.087 0.000 1.111 59 L HN 0.734 nan 8.230 nan 0.000 0.475 60 H N 0.623 119.695 119.070 0.003 0.000 2.563 60 H HA -0.065 4.491 4.556 -0.001 0.000 0.272 60 H C 0.464 175.801 175.328 0.015 0.000 1.005 60 H CA -0.357 55.701 56.048 0.017 0.000 1.171 60 H CB 0.185 29.971 29.762 0.040 0.000 1.351 60 H HN 0.615 nan 8.280 nan 0.000 0.602 61 Q N 1.516 121.387 119.800 0.118 0.000 2.443 61 Q HA -0.003 4.337 4.340 -0.001 0.000 0.232 61 Q C 0.877 176.906 176.000 0.049 0.000 1.026 61 Q CA -0.319 55.525 55.803 0.068 0.000 0.924 61 Q CB 0.751 29.513 28.738 0.040 0.000 1.256 61 Q HN 0.331 nan 8.270 nan 0.000 0.519 62 E N 1.239 121.462 120.200 0.038 0.000 2.307 62 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 62 E C 0.782 177.398 176.600 0.025 0.000 0.975 62 E CA 1.083 57.501 56.400 0.029 0.000 0.878 62 E CB -0.176 29.539 29.700 0.026 0.000 0.845 62 E HN 0.888 nan 8.360 nan 0.000 0.488 63 D N 1.573 121.989 120.400 0.026 0.000 2.077 63 D HA -0.170 4.470 4.640 -0.001 0.000 0.193 63 D C 0.152 176.465 176.300 0.021 0.000 0.989 63 D CA 1.362 55.377 54.000 0.025 0.000 0.831 63 D CB 0.157 40.977 40.800 0.033 0.000 0.979 63 D HN 0.064 nan 8.370 nan 0.000 0.449 64 N N -0.603 118.102 118.700 0.009 0.000 2.747 64 N HA 0.040 4.780 4.740 -0.001 0.000 0.262 64 N C -1.374 174.120 175.510 -0.026 0.000 1.261 64 N CA -0.287 52.768 53.050 0.008 0.000 0.809 64 N CB 1.033 39.528 38.487 0.014 0.000 1.450 64 N HN 0.124 nan 8.380 nan 0.000 0.560 65 D N 1.554 121.960 120.400 0.009 0.000 2.332 65 D HA -0.079 4.561 4.640 -0.001 0.000 0.244 65 D C -0.048 176.244 176.300 -0.013 0.000 1.136 65 D CA 0.040 54.036 54.000 -0.007 0.000 0.884 65 D CB -0.555 40.266 40.800 0.033 0.000 0.906 65 D HN 0.405 nan 8.370 nan 0.000 0.520 66 Y N 0.815 121.051 120.300 -0.107 0.000 2.336 66 Y HA 0.473 5.023 4.550 -0.000 0.000 0.335 66 Y C -0.580 175.245 175.900 -0.126 0.000 1.046 66 Y CA -1.036 57.010 58.100 -0.091 0.000 1.198 66 Y CB 0.509 38.934 38.460 -0.058 0.000 1.182 66 Y HN 0.027 nan 8.280 nan 0.000 0.502 67 I N 5.758 125.632 120.570 -1.161 0.000 2.894 67 I HA 0.293 4.463 4.170 -0.001 0.000 0.302 67 I C -1.276 174.260 176.117 -0.968 0.000 1.188 67 I CA -0.952 59.833 61.300 -0.858 0.000 1.014 67 I CB 1.947 39.713 38.000 -0.391 0.000 1.242 67 I HN 0.630 nan 8.210 nan 0.000 0.430 68 N N 5.686 124.068 118.700 -0.531 0.000 2.968 68 N HA 0.493 5.233 4.740 -0.001 0.000 0.271 68 N C -1.278 174.137 175.510 -0.158 0.000 1.174 68 N CA 0.129 53.035 53.050 -0.240 0.000 1.096 68 N CB 0.277 38.738 38.487 -0.043 0.000 1.403 68 N HN 0.644 nan 8.380 nan 0.000 0.522 69 A N 1.138 123.855 122.820 -0.172 0.000 2.520 69 A HA 0.673 4.993 4.320 -0.001 0.000 0.298 69 A C -0.855 176.681 177.584 -0.079 0.000 1.051 69 A CA -0.607 51.364 52.037 -0.111 0.000 0.690 69 A CB 1.249 20.165 19.000 -0.140 0.000 1.281 69 A HN 0.322 nan 8.150 nan 0.000 0.402 70 S N 0.406 116.084 115.700 -0.037 0.000 2.566 70 S HA 0.659 5.128 4.470 -0.001 0.000 0.298 70 S C -0.976 173.642 174.600 0.030 0.000 1.083 70 S CA -0.525 57.675 58.200 -0.000 0.000 0.978 70 S CB 1.595 64.804 63.200 0.014 0.000 1.073 70 S HN 0.962 nan 8.310 nan 0.000 0.491 71 L N 2.939 124.192 121.223 0.049 0.000 2.255 71 L HA 0.559 4.899 4.340 -0.001 0.000 0.289 71 L C -1.456 175.409 176.870 -0.008 0.000 1.046 71 L CA -0.325 54.529 54.840 0.024 0.000 0.816 71 L CB 0.016 42.080 42.059 0.008 0.000 1.197 71 L HN 0.495 nan 8.230 nan 0.000 0.427 72 I N 5.522 126.073 120.570 -0.031 0.000 2.304 72 I HA 0.338 4.508 4.170 -0.001 0.000 0.291 72 I C 0.043 175.956 176.117 -0.339 0.000 1.018 72 I CA 0.028 61.215 61.300 -0.188 0.000 1.260 72 I CB 0.963 39.016 38.000 0.089 0.000 1.390 72 I HN 0.515 nan 8.210 nan 0.000 0.475 73 K N 7.387 127.277 120.400 -0.850 0.000 2.394 73 K HA 0.524 4.844 4.320 -0.001 0.000 0.260 73 K C -1.257 175.124 176.600 -0.365 0.000 0.967 73 K CA -0.641 55.356 56.287 -0.485 0.000 0.855 73 K CB 0.787 33.059 32.500 -0.379 0.000 1.101 73 K HN 0.374 nan 8.250 nan 0.000 0.433 74 M N 4.539 124.059 119.600 -0.133 0.000 2.055 74 M HA 0.164 4.644 4.480 -0.001 0.000 0.346 74 M C 0.538 176.826 176.300 -0.019 0.000 1.074 74 M CA -0.385 54.905 55.300 -0.016 0.000 1.009 74 M CB 1.061 33.705 32.600 0.074 0.000 1.423 74 M HN 0.608 nan 8.290 nan 0.000 0.410 75 E N 1.705 121.906 120.200 0.001 0.000 2.017 75 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 75 E C 1.417 178.019 176.600 0.003 0.000 0.997 75 E CA 1.412 57.812 56.400 0.001 0.000 0.804 75 E CB 0.049 29.762 29.700 0.022 0.000 0.757 75 E HN 0.702 nan 8.360 nan 0.000 0.448 76 E N 0.525 120.737 120.200 0.019 0.000 2.058 76 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 76 E C 1.887 178.489 176.600 0.003 0.000 0.997 76 E CA 1.164 57.572 56.400 0.013 0.000 0.801 76 E CB -0.047 29.666 29.700 0.022 0.000 0.746 76 E HN 0.193 nan 8.360 nan 0.000 0.450 77 A N 0.115 122.941 122.820 0.009 0.000 2.119 77 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 77 A C 0.766 178.334 177.584 -0.026 0.000 1.153 77 A CA 0.876 52.914 52.037 0.002 0.000 0.692 77 A CB -0.165 18.853 19.000 0.030 0.000 0.799 77 A HN 0.437 nan 8.150 nan 0.000 0.458 78 Q N -1.845 117.934 119.800 -0.036 0.000 2.463 78 Q HA -0.201 4.138 4.340 -0.001 0.000 0.299 78 Q C -0.071 175.867 176.000 -0.103 0.000 1.353 78 Q CA 1.094 56.861 55.803 -0.060 0.000 0.828 78 Q CB -1.291 27.417 28.738 -0.050 0.000 1.157 78 Q HN 0.765 nan 8.270 nan 0.000 0.436 79 R N -0.299 120.114 120.500 -0.144 0.000 2.626 79 R HA 0.630 4.970 4.340 -0.001 0.000 0.274 79 R C -1.414 174.670 176.300 -0.359 0.000 1.031 79 R CA -0.383 55.545 56.100 -0.287 0.000 0.898 79 R CB 1.967 32.038 30.300 -0.382 0.000 1.222 79 R HN 0.055 nan 8.270 nan 0.000 0.455 80 S N 1.945 117.395 115.700 -0.416 0.000 2.536 80 S HA 0.653 5.122 4.470 -0.001 0.000 0.298 80 S C -1.735 172.637 174.600 -0.381 0.000 1.083 80 S CA -0.454 57.566 58.200 -0.299 0.000 0.995 80 S CB 1.038 64.137 63.200 -0.169 0.000 1.058 80 S HN 0.421 nan 8.310 nan 0.000 0.488 81 Y N 0.493 120.771 120.300 -0.036 0.000 2.524 81 Y HA 0.580 5.129 4.550 -0.001 0.000 0.347 81 Y C -0.299 175.594 175.900 -0.012 0.000 1.005 81 Y CA -0.924 57.179 58.100 0.006 0.000 1.025 81 Y CB 0.954 39.449 38.460 0.059 0.000 1.275 81 Y HN 0.441 nan 8.280 nan 0.000 0.460 82 I N 3.617 124.280 120.570 0.154 0.000 2.336 82 I HA 0.310 4.479 4.170 -0.001 0.000 0.292 82 I C -1.220 174.941 176.117 0.074 0.000 0.991 82 I CA -0.683 60.653 61.300 0.061 0.000 1.227 82 I CB 1.121 39.108 38.000 -0.022 0.000 1.366 82 I HN 0.326 nan 8.210 nan 0.000 0.466 83 L N 6.261 127.515 121.223 0.052 0.000 2.305 83 L HA 0.559 4.899 4.340 -0.001 0.000 0.284 83 L C 0.045 176.926 176.870 0.019 0.000 1.013 83 L CA 0.081 54.948 54.840 0.045 0.000 0.819 83 L CB 1.730 43.811 42.059 0.038 0.000 1.227 83 L HN 0.509 nan 8.230 nan 0.000 0.417 84 T N 1.588 116.168 114.554 0.043 0.000 2.887 84 T HA 0.539 4.889 4.350 -0.001 0.000 0.292 84 T C -0.808 173.920 174.700 0.047 0.000 1.087 84 T CA -0.623 61.488 62.100 0.018 0.000 1.009 84 T CB 1.347 70.210 68.868 -0.009 0.000 1.203 84 T HN 0.647 nan 8.240 nan 0.000 0.518 85 Q N 0.852 120.653 119.800 0.003 0.000 2.318 85 Q HA 0.594 4.934 4.340 -0.001 0.000 0.222 85 Q C 0.520 176.474 176.000 -0.076 0.000 1.003 85 Q CA -0.956 54.854 55.803 0.012 0.000 0.936 85 Q CB 0.131 28.872 28.738 0.005 0.000 1.204 85 Q HN 0.728 nan 8.270 nan 0.000 0.524 86 G N 1.501 110.275 108.800 -0.043 0.000 2.361 86 G HA2 0.331 4.290 3.960 -0.001 0.000 0.260 86 G HA3 0.331 4.290 3.960 -0.001 0.000 0.260 86 G C -2.388 172.354 174.900 -0.262 0.000 1.261 86 G CA -1.078 43.916 45.100 -0.177 0.000 0.897 86 G HN 0.428 nan 8.290 nan 0.000 0.499 87 P HA 0.010 nan 4.420 nan 0.000 0.266 87 P C 0.131 177.323 177.300 -0.180 0.000 1.186 87 P CA 0.147 63.035 63.100 -0.352 0.000 0.767 87 P CB 0.639 31.985 31.700 -0.589 0.000 0.820 88 L N 5.527 126.670 121.223 -0.134 0.000 2.416 88 L HA 0.282 4.622 4.340 -0.001 0.000 0.262 88 L C -1.202 175.624 176.870 -0.074 0.000 1.093 88 L CA -1.938 52.847 54.840 -0.092 0.000 0.801 88 L CB 0.698 42.713 42.059 -0.074 0.000 1.191 88 L HN 0.299 nan 8.230 nan 0.000 0.459 89 P HA -0.156 nan 4.420 nan 0.000 0.217 89 P C 0.587 177.867 177.300 -0.033 0.000 1.148 89 P CA 1.181 64.263 63.100 -0.031 0.000 0.828 89 P CB 0.007 31.691 31.700 -0.028 0.000 0.783 90 N N -1.732 116.936 118.700 -0.052 0.000 2.336 90 N HA -0.013 4.726 4.740 -0.001 0.000 0.189 90 N C 0.638 176.029 175.510 -0.198 0.000 1.113 90 N CA 0.984 53.987 53.050 -0.078 0.000 0.858 90 N CB -0.874 37.591 38.487 -0.036 0.000 0.970 90 N HN 0.170 nan 8.380 nan 0.000 0.471 91 T N -4.094 110.351 114.554 -0.182 0.000 3.182 91 T HA 0.251 4.601 4.350 -0.001 0.000 0.277 91 T C 1.346 175.909 174.700 -0.230 0.000 1.013 91 T CA -0.377 61.564 62.100 -0.266 0.000 0.900 91 T CB -0.933 67.918 68.868 -0.029 0.000 1.098 91 T HN 0.101 nan 8.240 nan 0.000 0.543 92 C N 1.289 120.484 119.300 -0.174 0.000 2.457 92 C HA 0.224 4.683 4.460 -0.001 0.000 0.278 92 C C 3.023 177.867 174.990 -0.244 0.000 1.309 92 C CA 0.764 59.683 59.018 -0.165 0.000 1.735 92 C CB -1.250 26.554 27.740 0.106 0.000 1.992 92 C HN 0.777 nan 8.230 nan 0.000 0.493 93 G N -0.197 108.520 108.800 -0.139 0.000 2.433 93 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.216 93 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.216 93 G C 1.110 176.007 174.900 -0.004 0.000 1.186 93 G CA 0.921 45.986 45.100 -0.058 0.000 0.779 93 G HN 0.719 nan 8.290 nan 0.000 0.543 94 H N -0.950 118.100 119.070 -0.034 0.000 2.289 94 H HA -0.135 4.420 4.556 -0.001 0.000 0.296 94 H C 2.278 177.526 175.328 -0.134 0.000 1.091 94 H CA 1.281 57.287 56.048 -0.070 0.000 1.274 94 H CB -0.261 29.455 29.762 -0.078 0.000 1.364 94 H HN 0.348 nan 8.280 nan 0.000 0.490 95 F N 0.579 120.381 119.950 -0.248 0.000 2.065 95 F HA -0.302 4.225 4.527 -0.001 0.000 0.298 95 F C 1.824 177.327 175.800 -0.495 0.000 1.112 95 F CA 1.652 59.351 58.000 -0.501 0.000 1.212 95 F CB -0.516 37.978 39.000 -0.843 0.000 0.975 95 F HN 0.149 nan 8.300 nan 0.000 0.476 96 W N 0.729 121.944 121.300 -0.141 0.000 2.436 96 W HA -0.086 4.574 4.660 -0.000 0.000 0.284 96 W C 2.582 179.035 176.519 -0.111 0.000 1.225 96 W CA 1.001 58.241 57.345 -0.175 0.000 1.271 96 W CB -0.444 28.853 29.460 -0.271 0.000 1.114 96 W HN 0.168 nan 8.180 nan 0.000 0.559 97 E N 0.872 121.137 120.200 0.107 0.000 2.051 97 E HA -0.310 4.040 4.350 -0.001 0.000 0.192 97 E C 2.156 178.762 176.600 0.010 0.000 0.991 97 E CA 1.737 58.186 56.400 0.082 0.000 0.799 97 E CB -0.413 29.318 29.700 0.052 0.000 0.748 97 E HN 0.282 nan 8.360 nan 0.000 0.449 98 M N 0.415 119.939 119.600 -0.128 0.000 2.108 98 M HA -0.162 4.318 4.480 -0.001 0.000 0.261 98 M C 2.079 178.255 176.300 -0.207 0.000 1.066 98 M CA 1.433 56.602 55.300 -0.217 0.000 1.107 98 M CB 0.021 32.436 32.600 -0.310 0.000 1.356 98 M HN 0.107 nan 8.290 nan 0.000 0.406 99 V N 0.016 119.784 119.914 -0.244 0.000 2.343 99 V HA -0.311 3.809 4.120 -0.001 0.000 0.247 99 V C 2.123 178.227 176.094 0.017 0.000 1.051 99 V CA 2.180 64.393 62.300 -0.145 0.000 1.036 99 V CB -1.030 30.759 31.823 -0.057 0.000 0.654 99 V HN 0.765 nan 8.190 nan 0.000 0.451 100 W N 1.191 122.475 121.300 -0.028 0.000 2.378 100 W HA -0.153 4.507 4.660 -0.001 0.000 0.313 100 W C 2.349 178.830 176.519 -0.062 0.000 1.197 100 W CA 1.994 59.332 57.345 -0.011 0.000 1.304 100 W CB -0.270 29.198 29.460 0.012 0.000 1.148 100 W HN 0.345 nan 8.180 nan 0.000 0.494 101 E N -0.233 120.030 120.200 0.105 0.000 2.153 101 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 101 E C 1.944 178.447 176.600 -0.161 0.000 0.988 101 E CA 1.146 57.474 56.400 -0.121 0.000 0.811 101 E CB -0.177 29.201 29.700 -0.536 0.000 0.746 101 E HN 0.189 nan 8.360 nan 0.000 0.466 102 Q N 0.124 119.836 119.800 -0.148 0.000 2.403 102 Q HA 0.054 4.394 4.340 -0.001 0.000 0.203 102 Q C 0.090 176.030 176.000 -0.099 0.000 0.932 102 Q CA 0.250 55.989 55.803 -0.106 0.000 0.945 102 Q CB 0.396 29.067 28.738 -0.112 0.000 1.045 102 Q HN 0.194 nan 8.270 nan 0.000 0.511 103 K N 0.230 120.538 120.400 -0.154 0.000 3.160 103 K HA -0.114 4.206 4.320 -0.001 0.000 0.280 103 K C -0.544 175.995 176.600 -0.102 0.000 1.154 103 K CA 0.387 56.567 56.287 -0.178 0.000 0.822 103 K CB -1.678 30.747 32.500 -0.126 0.000 1.239 103 K HN 0.100 nan 8.250 nan 0.000 0.489 104 S N 0.176 115.823 115.700 -0.089 0.000 2.568 104 S HA 0.048 4.518 4.470 -0.001 0.000 0.282 104 S C 1.310 175.873 174.600 -0.063 0.000 1.338 104 S CA -0.279 57.892 58.200 -0.049 0.000 1.045 104 S CB 1.583 64.754 63.200 -0.050 0.000 0.873 104 S HN 0.425 nan 8.310 nan 0.000 0.516 105 R N 1.318 121.760 120.500 -0.096 0.000 2.225 105 R HA 0.203 4.543 4.340 -0.001 0.000 0.194 105 R C 0.667 176.954 176.300 -0.022 0.000 0.957 105 R CA 0.371 56.353 56.100 -0.198 0.000 1.042 105 R CB 0.125 30.035 30.300 -0.651 0.000 1.004 105 R HN 0.684 nan 8.270 nan 0.000 0.509 106 G N 0.258 109.096 108.800 0.064 0.000 2.563 106 G HA2 0.529 4.488 3.960 -0.001 0.000 0.302 106 G HA3 0.529 4.488 3.960 -0.001 0.000 0.302 106 G C -1.713 173.325 174.900 0.229 0.000 1.301 106 G CA -0.411 44.816 45.100 0.210 0.000 0.965 106 G HN -0.004 nan 8.290 nan 0.000 0.480 107 V N 1.356 121.474 119.914 0.339 0.000 2.443 107 V HA 0.394 4.514 4.120 -0.001 0.000 0.293 107 V C -0.390 175.965 176.094 0.436 0.000 1.021 107 V CA -0.679 61.837 62.300 0.361 0.000 0.848 107 V CB 1.656 33.736 31.823 0.428 0.000 0.998 107 V HN 0.551 nan 8.190 nan 0.000 0.424 108 V N 6.451 126.515 119.914 0.250 0.000 2.333 108 V HA 0.440 4.560 4.120 -0.001 0.000 0.274 108 V C 0.037 176.105 176.094 -0.043 0.000 1.028 108 V CA -0.256 62.106 62.300 0.105 0.000 0.851 108 V CB 1.397 33.064 31.823 -0.260 0.000 1.000 108 V HN 0.912 nan 8.190 nan 0.000 0.456 109 M N 5.992 125.561 119.600 -0.051 0.000 2.129 109 M HA 0.483 4.963 4.480 -0.001 0.000 0.348 109 M C -0.283 175.912 176.300 -0.175 0.000 1.116 109 M CA -0.211 54.857 55.300 -0.386 0.000 1.022 109 M CB 0.990 33.393 32.600 -0.328 0.000 1.599 109 M HN 0.552 nan 8.290 nan 0.000 0.449 110 L N 3.885 124.929 121.223 -0.298 0.000 2.766 110 L HA 0.252 4.591 4.340 -0.001 0.000 0.242 110 L C 0.319 177.134 176.870 -0.092 0.000 1.136 110 L CA -0.427 54.322 54.840 -0.151 0.000 0.933 110 L CB -0.521 41.298 42.059 -0.400 0.000 1.241 110 L HN 0.728 nan 8.230 nan 0.000 0.522 111 N N 0.321 118.991 118.700 -0.050 0.000 2.815 111 N HA 0.440 5.179 4.740 -0.001 0.000 0.315 111 N C -0.510 175.141 175.510 0.236 0.000 1.320 111 N CA -0.772 52.304 53.050 0.044 0.000 0.846 111 N CB 1.089 39.584 38.487 0.013 0.000 1.344 111 N HN -0.128 nan 8.380 nan 0.000 0.593 112 R N -0.884 119.742 120.500 0.210 0.000 2.732 112 R HA 0.481 4.821 4.340 -0.001 0.000 0.278 112 R C 1.187 177.614 176.300 0.213 0.000 0.976 112 R CA -0.887 55.372 56.100 0.266 0.000 0.963 112 R CB 1.598 32.005 30.300 0.179 0.000 1.150 112 R HN 0.286 nan 8.270 nan 0.000 0.478 113 V N 1.103 121.157 119.914 0.234 0.000 2.332 113 V HA -0.167 3.953 4.120 -0.001 0.000 0.248 113 V C 0.922 177.076 176.094 0.100 0.000 1.055 113 V CA 1.643 64.039 62.300 0.160 0.000 1.038 113 V CB -0.268 31.631 31.823 0.126 0.000 0.651 113 V HN 0.643 nan 8.190 nan 0.000 0.450 114 M N 0.297 119.953 119.600 0.094 0.000 2.181 114 M HA 0.431 4.910 4.480 -0.001 0.000 0.323 114 M C -1.105 175.242 176.300 0.079 0.000 1.004 114 M CA -0.071 55.271 55.300 0.071 0.000 0.941 114 M CB 1.423 34.054 32.600 0.052 0.000 1.579 114 M HN 0.166 nan 8.290 nan 0.000 0.427 115 E N 4.410 124.657 120.200 0.078 0.000 2.256 115 E HA 0.339 4.689 4.350 -0.001 0.000 0.268 115 E C -0.678 175.971 176.600 0.081 0.000 0.877 115 E CA -0.879 55.570 56.400 0.082 0.000 0.757 115 E CB 1.470 31.224 29.700 0.089 0.000 1.183 115 E HN 0.582 nan 8.360 nan 0.000 0.418 116 K N 1.035 121.480 120.400 0.075 0.000 3.088 116 K HA -0.253 4.067 4.320 -0.001 0.000 0.273 116 K C 0.651 177.286 176.600 0.059 0.000 1.111 116 K CA 1.112 57.441 56.287 0.070 0.000 0.803 116 K CB -1.865 30.687 32.500 0.086 0.000 1.226 116 K HN 1.151 nan 8.250 nan 0.000 0.485 117 G N -1.086 107.745 108.800 0.051 0.000 2.175 117 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.244 117 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.244 117 G C 0.016 174.939 174.900 0.038 0.000 0.982 117 G CA 0.857 45.981 45.100 0.041 0.000 0.641 117 G HN 1.141 nan 8.290 nan 0.000 0.527 118 S N -0.936 114.792 115.700 0.047 0.000 2.632 118 S HA 0.756 5.225 4.470 -0.001 0.000 0.289 118 S C -0.469 174.154 174.600 0.039 0.000 1.115 118 S CA -0.828 57.395 58.200 0.039 0.000 0.889 118 S CB 2.346 65.571 63.200 0.041 0.000 1.116 118 S HN 1.230 nan 8.310 nan 0.000 0.486 119 L N 2.035 123.271 121.223 0.021 0.000 2.515 119 L HA 0.380 4.719 4.340 -0.001 0.000 0.281 119 L C 0.720 177.598 176.870 0.013 0.000 1.131 119 L CA 0.462 55.310 54.840 0.015 0.000 0.905 119 L CB -0.188 41.868 42.059 -0.006 0.000 1.246 119 L HN 0.664 nan 8.230 nan 0.000 0.463 120 K N 3.235 123.660 120.400 0.041 0.000 2.374 120 K HA 0.234 4.554 4.320 -0.001 0.000 0.196 120 K C -0.499 176.129 176.600 0.046 0.000 1.023 120 K CA 0.180 56.496 56.287 0.048 0.000 1.103 120 K CB -0.268 32.289 32.500 0.095 0.000 0.848 120 K HN 0.563 nan 8.250 nan 0.000 0.528 121 C N 0.681 120.009 119.300 0.047 0.000 3.097 121 C HA 0.514 4.974 4.460 -0.001 0.000 0.422 121 C C -0.767 174.251 174.990 0.047 0.000 0.999 121 C CA -1.221 57.834 59.018 0.061 0.000 1.235 121 C CB -0.136 27.708 27.740 0.174 0.000 1.615 121 C HN 0.452 nan 8.230 nan 0.000 0.553 122 A N 4.579 127.402 122.820 0.006 0.000 2.498 122 A HA 0.386 4.706 4.320 -0.001 0.000 0.239 122 A C 0.297 177.858 177.584 -0.039 0.000 1.068 122 A CA 0.262 52.285 52.037 -0.023 0.000 0.766 122 A CB 0.242 19.231 19.000 -0.019 0.000 1.003 122 A HN 0.947 nan 8.150 nan 0.000 0.497 123 Q N 1.745 121.402 119.800 -0.238 0.000 2.381 123 Q HA 0.202 4.541 4.340 -0.001 0.000 0.243 123 Q C -0.292 175.473 176.000 -0.392 0.000 1.154 123 Q CA -0.085 55.306 55.803 -0.687 0.000 0.899 123 Q CB -0.008 28.195 28.738 -0.892 0.000 1.396 123 Q HN 0.849 nan 8.270 nan 0.000 0.485 124 Y N 2.266 122.513 120.300 -0.089 0.000 2.490 124 Y HA 0.219 4.768 4.550 -0.000 0.000 0.281 124 Y C -0.607 175.661 175.900 0.613 0.000 1.174 124 Y CA -1.167 57.077 58.100 0.240 0.000 1.295 124 Y CB -0.371 38.062 38.460 -0.044 0.000 1.062 124 Y HN 0.431 nan 8.280 nan 0.000 0.522 125 W N 0.947 122.227 121.300 -0.033 0.000 2.719 125 W HA 0.819 5.478 4.660 -0.001 0.000 0.352 125 W C -3.078 173.459 176.519 0.031 0.000 1.085 125 W CA -3.145 54.232 57.345 0.054 0.000 1.187 125 W CB 0.753 30.137 29.460 -0.127 0.000 1.417 125 W HN -0.322 nan 8.180 nan 0.000 0.557 126 P HA 0.142 nan 4.420 nan 0.000 0.279 126 P C -1.144 176.194 177.300 0.065 0.000 1.252 126 P CA -0.251 62.861 63.100 0.020 0.000 0.811 126 P CB 1.696 33.413 31.700 0.027 0.000 1.035 127 Q N 0.764 120.550 119.800 -0.023 0.000 2.204 127 Q HA 0.290 4.629 4.340 -0.001 0.000 0.254 127 Q C 1.303 177.320 176.000 0.027 0.000 0.981 127 Q CA -0.956 54.856 55.803 0.016 0.000 0.897 127 Q CB 1.173 29.884 28.738 -0.046 0.000 1.273 127 Q HN 0.335 nan 8.270 nan 0.000 0.464 128 K N 0.649 121.072 120.400 0.039 0.000 2.089 128 K HA -0.264 4.056 4.320 -0.001 0.000 0.210 128 K C 1.297 177.899 176.600 0.003 0.000 1.048 128 K CA 2.110 58.412 56.287 0.025 0.000 0.926 128 K CB -0.186 32.328 32.500 0.023 0.000 0.714 128 K HN 0.673 nan 8.250 nan 0.000 0.448 129 E N 1.221 121.416 120.200 -0.008 0.000 2.072 129 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 129 E C 0.250 176.834 176.600 -0.027 0.000 0.985 129 E CA 1.328 57.716 56.400 -0.019 0.000 0.801 129 E CB 0.127 29.813 29.700 -0.025 0.000 0.750 129 E HN 0.632 nan 8.360 nan 0.000 0.452 130 E N 0.222 120.401 120.200 -0.035 0.000 3.406 130 E HA 0.210 4.560 4.350 -0.001 0.000 0.210 130 E C -0.165 176.409 176.600 -0.043 0.000 1.167 130 E CA -0.241 56.132 56.400 -0.046 0.000 1.132 130 E CB 0.720 30.381 29.700 -0.064 0.000 1.309 130 E HN -0.086 nan 8.360 nan 0.000 0.424 131 K N 0.966 121.352 120.400 -0.024 0.000 2.589 131 K HA -0.140 4.180 4.320 -0.001 0.000 0.195 131 K C 0.166 176.750 176.600 -0.026 0.000 1.042 131 K CA 0.904 57.185 56.287 -0.010 0.000 0.940 131 K CB 0.076 32.575 32.500 -0.002 0.000 0.776 131 K HN 0.452 nan 8.250 nan 0.000 0.487 132 E N 0.747 120.914 120.200 -0.054 0.000 2.241 132 E HA 0.268 4.617 4.350 -0.001 0.000 0.263 132 E C -1.152 175.369 176.600 -0.131 0.000 0.882 132 E CA -0.341 56.011 56.400 -0.079 0.000 0.769 132 E CB 1.078 30.734 29.700 -0.072 0.000 1.185 132 E HN -0.015 nan 8.360 nan 0.000 0.415 133 M N 4.235 123.724 119.600 -0.184 0.000 2.456 133 M HA 0.481 4.960 4.480 -0.001 0.000 0.324 133 M C -0.622 175.403 176.300 -0.459 0.000 1.124 133 M CA -0.901 54.186 55.300 -0.355 0.000 0.959 133 M CB 1.800 34.130 32.600 -0.450 0.000 1.692 133 M HN 0.342 nan 8.290 nan 0.000 0.444 134 I N 2.914 123.180 120.570 -0.507 0.000 2.389 134 I HA 0.353 4.523 4.170 -0.001 0.000 0.288 134 I C -1.141 174.665 176.117 -0.517 0.000 0.999 134 I CA -0.409 60.662 61.300 -0.382 0.000 1.129 134 I CB 1.218 39.095 38.000 -0.204 0.000 1.288 134 I HN 0.565 nan 8.210 nan 0.000 0.444 135 F N 5.212 125.149 119.950 -0.022 0.000 2.390 135 F HA 0.189 4.716 4.527 -0.001 0.000 0.361 135 F C 1.296 177.095 175.800 -0.001 0.000 1.124 135 F CA -0.598 57.410 58.000 0.013 0.000 1.149 135 F CB 0.500 39.544 39.000 0.072 0.000 1.160 135 F HN 0.561 nan 8.300 nan 0.000 0.501 136 E N 1.030 121.297 120.200 0.112 0.000 2.498 136 E HA -0.327 4.023 4.350 -0.001 0.000 0.278 136 E C 0.364 177.002 176.600 0.065 0.000 0.851 136 E CA 2.113 58.552 56.400 0.065 0.000 1.410 136 E CB -0.579 29.159 29.700 0.063 0.000 0.924 136 E HN 0.525 nan 8.360 nan 0.000 0.517 137 D N -0.693 119.748 120.400 0.069 0.000 2.344 137 D HA 0.042 4.681 4.640 -0.001 0.000 0.242 137 D C 0.508 176.852 176.300 0.074 0.000 1.159 137 D CA 0.693 54.729 54.000 0.061 0.000 0.859 137 D CB -0.019 40.818 40.800 0.061 0.000 0.925 137 D HN 0.341 nan 8.370 nan 0.000 0.510 138 T N 0.063 114.673 114.554 0.093 0.000 3.054 138 T HA -0.027 4.322 4.350 -0.001 0.000 0.255 138 T C 0.666 175.383 174.700 0.028 0.000 1.035 138 T CA -0.216 61.935 62.100 0.084 0.000 0.941 138 T CB -0.043 68.904 68.868 0.130 0.000 1.026 138 T HN 0.087 nan 8.240 nan 0.000 0.533 139 N N 1.479 120.191 118.700 0.021 0.000 2.727 139 N HA -0.132 4.608 4.740 -0.001 0.000 0.249 139 N C -0.832 174.631 175.510 -0.078 0.000 1.048 139 N CA 0.573 53.602 53.050 -0.034 0.000 0.714 139 N CB -1.218 37.230 38.487 -0.065 0.000 0.959 139 N HN 0.488 nan 8.380 nan 0.000 0.544 140 L N -0.229 120.995 121.223 0.001 0.000 2.323 140 L HA 0.534 4.874 4.340 -0.001 0.000 0.265 140 L C 0.313 177.206 176.870 0.038 0.000 1.012 140 L CA -0.684 54.143 54.840 -0.021 0.000 0.820 140 L CB 2.157 44.241 42.059 0.042 0.000 1.334 140 L HN -0.085 nan 8.230 nan 0.000 0.427 141 K N 1.849 122.233 120.400 -0.027 0.000 2.443 141 K HA 0.669 4.988 4.320 -0.001 0.000 0.252 141 K C -1.920 174.643 176.600 -0.063 0.000 0.933 141 K CA -0.644 55.613 56.287 -0.049 0.000 0.792 141 K CB 2.278 34.735 32.500 -0.073 0.000 1.185 141 K HN 0.392 nan 8.250 nan 0.000 0.425 142 L N 2.345 123.519 121.223 -0.081 0.000 2.386 142 L HA 0.592 4.932 4.340 -0.001 0.000 0.271 142 L C -1.426 175.395 176.870 -0.082 0.000 0.993 142 L CA 0.105 54.870 54.840 -0.125 0.000 0.819 142 L CB 2.445 44.396 42.059 -0.180 0.000 1.294 142 L HN 0.652 nan 8.230 nan 0.000 0.414 143 T N 4.694 119.211 114.554 -0.061 0.000 2.893 143 T HA 0.463 4.813 4.350 -0.001 0.000 0.293 143 T C -1.234 173.466 174.700 -0.000 0.000 1.027 143 T CA -0.401 61.682 62.100 -0.028 0.000 0.988 143 T CB 1.618 70.471 68.868 -0.026 0.000 1.043 143 T HN 0.542 nan 8.240 nan 0.000 0.461 144 L N 4.453 125.691 121.223 0.026 0.000 2.278 144 L HA 0.373 4.712 4.340 -0.001 0.000 0.287 144 L C 0.544 177.432 176.870 0.030 0.000 1.072 144 L CA -0.113 54.758 54.840 0.052 0.000 0.819 144 L CB -0.142 41.970 42.059 0.089 0.000 1.176 144 L HN 0.598 nan 8.230 nan 0.000 0.435 145 I N 2.216 122.800 120.570 0.024 0.000 2.429 145 I HA 0.129 4.299 4.170 -0.001 0.000 0.247 145 I C 0.882 177.008 176.117 0.015 0.000 1.099 145 I CA 0.992 62.301 61.300 0.014 0.000 1.422 145 I CB -0.850 37.155 38.000 0.009 0.000 1.112 145 I HN 0.771 nan 8.210 nan 0.000 0.430 146 S N 0.077 115.787 115.700 0.017 0.000 2.570 146 S HA 0.605 5.075 4.470 -0.001 0.000 0.270 146 S C -0.894 173.715 174.600 0.015 0.000 1.149 146 S CA -0.736 57.472 58.200 0.013 0.000 0.837 146 S CB 3.094 66.297 63.200 0.004 0.000 1.124 146 S HN 0.206 nan 8.310 nan 0.000 0.465 147 E N 0.455 120.663 120.200 0.013 0.000 2.274 147 E HA 0.429 4.779 4.350 -0.001 0.000 0.269 147 E C -2.277 174.318 176.600 -0.009 0.000 0.891 147 E CA -0.352 56.054 56.400 0.011 0.000 0.784 147 E CB 1.611 31.334 29.700 0.038 0.000 1.225 147 E HN 0.609 nan 8.360 nan 0.000 0.412 148 D N 5.297 125.682 120.400 -0.024 0.000 2.454 148 D HA 0.288 4.928 4.640 -0.001 0.000 0.247 148 D C -0.883 175.361 176.300 -0.093 0.000 1.129 148 D CA -0.424 53.549 54.000 -0.045 0.000 0.877 148 D CB 0.613 41.398 40.800 -0.026 0.000 1.082 148 D HN 0.443 nan 8.370 nan 0.000 0.537 149 I N 3.827 124.334 120.570 -0.106 0.000 2.337 149 I HA 0.209 4.379 4.170 -0.001 0.000 0.291 149 I C 0.936 176.914 176.117 -0.232 0.000 1.046 149 I CA -0.197 61.008 61.300 -0.158 0.000 1.324 149 I CB 0.681 38.614 38.000 -0.111 0.000 1.409 149 I HN 0.085 nan 8.210 nan 0.000 0.494 150 K N 3.154 123.330 120.400 -0.375 0.000 2.354 150 K HA 0.379 4.699 4.320 -0.001 0.000 0.238 150 K C 0.894 177.209 176.600 -0.475 0.000 1.068 150 K CA -0.731 55.286 56.287 -0.450 0.000 0.925 150 K CB 1.484 33.564 32.500 -0.700 0.000 1.286 150 K HN 0.369 nan 8.250 nan 0.000 0.500 151 S N -0.231 115.167 115.700 -0.503 0.000 2.353 151 S HA -0.148 4.322 4.470 -0.001 0.000 0.222 151 S C 1.325 175.377 174.600 -0.914 0.000 1.035 151 S CA 1.649 59.429 58.200 -0.700 0.000 1.025 151 S CB -0.131 62.579 63.200 -0.817 0.000 0.902 151 S HN 0.517 nan 8.310 nan 0.000 0.440 152 Y N -0.309 119.838 120.300 -0.255 0.000 2.467 152 Y HA 0.323 4.872 4.550 -0.001 0.000 0.250 152 Y C 0.105 175.713 175.900 -0.487 0.000 1.155 152 Y CA -0.724 57.174 58.100 -0.336 0.000 1.249 152 Y CB 0.429 38.758 38.460 -0.218 0.000 1.146 152 Y HN 0.462 nan 8.280 nan 0.000 0.524 153 Y N -3.642 116.470 120.300 -0.314 0.000 2.750 153 Y HA 0.731 5.281 4.550 -0.001 0.000 0.335 153 Y C -1.145 174.680 175.900 -0.125 0.000 1.252 153 Y CA -1.892 56.044 58.100 -0.274 0.000 1.064 153 Y CB 0.986 39.410 38.460 -0.060 0.000 1.321 153 Y HN -0.335 nan 8.280 nan 0.000 0.451 154 T N 1.682 116.250 114.554 0.023 0.000 2.893 154 T HA 0.652 5.002 4.350 -0.001 0.000 0.293 154 T C -1.549 173.236 174.700 0.141 0.000 1.027 154 T CA -0.698 61.377 62.100 -0.041 0.000 0.988 154 T CB 1.851 70.662 68.868 -0.095 0.000 1.043 154 T HN 0.630 nan 8.240 nan 0.000 0.461 155 V N 3.762 123.721 119.914 0.075 0.000 2.495 155 V HA 0.609 4.729 4.120 -0.001 0.000 0.298 155 V C -0.172 175.870 176.094 -0.087 0.000 1.031 155 V CA -0.896 61.402 62.300 -0.004 0.000 0.871 155 V CB 1.696 33.572 31.823 0.088 0.000 0.988 155 V HN 0.716 nan 8.190 nan 0.000 0.432 156 R N 3.258 123.664 120.500 -0.156 0.000 2.686 156 R HA 0.591 4.931 4.340 -0.001 0.000 0.286 156 R C -1.079 175.175 176.300 -0.077 0.000 0.969 156 R CA -0.795 55.265 56.100 -0.067 0.000 0.898 156 R CB 2.520 32.824 30.300 0.008 0.000 1.183 156 R HN 0.674 nan 8.270 nan 0.000 0.456 157 Q N 2.779 122.559 119.800 -0.034 0.000 2.290 157 Q HA 0.457 4.797 4.340 -0.001 0.000 0.259 157 Q C -0.772 175.232 176.000 0.007 0.000 0.941 157 Q CA -0.382 55.406 55.803 -0.026 0.000 0.912 157 Q CB 1.750 30.478 28.738 -0.016 0.000 1.244 157 Q HN 0.315 nan 8.270 nan 0.000 0.441 158 L N 1.327 122.557 121.223 0.012 0.000 2.341 158 L HA 0.537 4.877 4.340 -0.001 0.000 0.267 158 L C -0.402 176.463 176.870 -0.008 0.000 1.009 158 L CA -0.768 54.078 54.840 0.010 0.000 0.819 158 L CB 2.213 44.282 42.059 0.016 0.000 1.323 158 L HN 0.581 nan 8.230 nan 0.000 0.425 159 E N 2.218 122.404 120.200 -0.022 0.000 2.155 159 E HA 0.407 4.756 4.350 -0.001 0.000 0.264 159 E C -1.744 174.838 176.600 -0.031 0.000 0.886 159 E CA -0.804 55.590 56.400 -0.009 0.000 0.752 159 E CB 1.897 31.599 29.700 0.003 0.000 1.133 159 E HN 0.361 nan 8.360 nan 0.000 0.414 160 L N 4.263 125.491 121.223 0.009 0.000 2.282 160 L HA 0.437 4.776 4.340 -0.001 0.000 0.288 160 L C -0.810 176.174 176.870 0.191 0.000 1.033 160 L CA -0.082 54.779 54.840 0.035 0.000 0.807 160 L CB 1.442 43.558 42.059 0.095 0.000 1.209 160 L HN 0.640 nan 8.230 nan 0.000 0.423 161 E N 3.635 123.867 120.200 0.052 0.000 2.248 161 E HA 0.230 4.580 4.350 -0.001 0.000 0.267 161 E C -1.159 175.275 176.600 -0.278 0.000 0.877 161 E CA -0.789 55.607 56.400 -0.007 0.000 0.759 161 E CB 1.263 30.956 29.700 -0.013 0.000 1.182 161 E HN 0.597 nan 8.360 nan 0.000 0.418 162 N N 5.455 123.840 118.700 -0.524 0.000 2.402 162 N HA 0.070 4.810 4.740 -0.001 0.000 0.252 162 N C 0.939 176.282 175.510 -0.278 0.000 1.118 162 N CA 0.107 52.753 53.050 -0.674 0.000 0.945 162 N CB 0.628 38.585 38.487 -0.884 0.000 1.147 162 N HN 0.674 nan 8.380 nan 0.000 0.495 163 L N 2.255 123.354 121.223 -0.206 0.000 2.127 163 L HA -0.182 4.158 4.340 -0.001 0.000 0.211 163 L C 1.924 178.741 176.870 -0.090 0.000 1.089 163 L CA 1.113 55.883 54.840 -0.115 0.000 0.757 163 L CB -0.344 41.660 42.059 -0.091 0.000 0.899 163 L HN 0.493 nan 8.230 nan 0.000 0.434 164 T N -1.499 112.990 114.554 -0.107 0.000 2.770 164 T HA -0.133 4.217 4.350 -0.001 0.000 0.263 164 T C 1.889 176.563 174.700 -0.043 0.000 1.039 164 T CA 1.900 63.959 62.100 -0.067 0.000 1.142 164 T CB -0.158 68.670 68.868 -0.066 0.000 0.868 164 T HN 0.537 nan 8.240 nan 0.000 0.435 165 T N -0.968 113.558 114.554 -0.047 0.000 3.057 165 T HA 0.131 4.481 4.350 -0.001 0.000 0.254 165 T C 1.059 175.771 174.700 0.019 0.000 1.094 165 T CA 0.396 62.500 62.100 0.006 0.000 1.088 165 T CB -0.131 68.769 68.868 0.053 0.000 0.934 165 T HN 0.449 nan 8.240 nan 0.000 0.497 166 Q N -0.031 119.766 119.800 -0.006 0.000 2.324 166 Q HA -0.187 4.153 4.340 -0.001 0.000 0.200 166 Q C 0.012 176.049 176.000 0.062 0.000 0.645 166 Q CA 1.108 56.918 55.803 0.011 0.000 1.377 166 Q CB -1.596 27.150 28.738 0.014 0.000 1.486 166 Q HN 0.878 nan 8.270 nan 0.000 0.796 167 E N 1.560 121.833 120.200 0.121 0.000 2.392 167 E HA 0.200 4.550 4.350 -0.001 0.000 0.264 167 E C -0.001 176.780 176.600 0.301 0.000 1.024 167 E CA 0.931 57.468 56.400 0.229 0.000 0.903 167 E CB 0.703 30.626 29.700 0.371 0.000 0.963 167 E HN 0.220 nan 8.360 nan 0.000 0.432 168 T N 1.986 116.685 114.554 0.242 0.000 2.916 168 T HA 0.695 5.044 4.350 -0.001 0.000 0.292 168 T C -0.385 174.422 174.700 0.178 0.000 1.055 168 T CA -1.022 61.215 62.100 0.228 0.000 1.009 168 T CB 1.577 70.513 68.868 0.113 0.000 1.118 168 T HN 0.522 nan 8.240 nan 0.000 0.497 169 R N 0.276 120.870 120.500 0.156 0.000 2.740 169 R HA 0.466 4.806 4.340 -0.001 0.000 0.273 169 R C -1.119 175.199 176.300 0.030 0.000 0.998 169 R CA -0.909 55.214 56.100 0.037 0.000 0.900 169 R CB 2.340 32.588 30.300 -0.087 0.000 1.223 169 R HN 0.829 nan 8.270 nan 0.000 0.466 170 E N 3.012 123.212 120.200 -0.001 0.000 2.200 170 E HA 0.222 4.572 4.350 -0.001 0.000 0.283 170 E C -0.705 175.890 176.600 -0.009 0.000 1.015 170 E CA -0.463 55.936 56.400 -0.002 0.000 0.819 170 E CB 0.756 30.451 29.700 -0.007 0.000 1.081 170 E HN 0.270 nan 8.360 nan 0.000 0.397 171 I N 5.973 126.553 120.570 0.017 0.000 2.406 171 I HA 0.264 4.434 4.170 -0.001 0.000 0.290 171 I C -0.200 175.942 176.117 0.041 0.000 0.999 171 I CA -0.793 60.544 61.300 0.061 0.000 1.124 171 I CB 1.250 39.341 38.000 0.151 0.000 1.289 171 I HN 0.548 nan 8.210 nan 0.000 0.441 172 L N 5.967 127.203 121.223 0.021 0.000 2.264 172 L HA 0.393 4.733 4.340 -0.001 0.000 0.289 172 L C 0.212 176.984 176.870 -0.163 0.000 1.044 172 L CA -0.386 54.369 54.840 -0.143 0.000 0.807 172 L CB 0.764 42.734 42.059 -0.148 0.000 1.192 172 L HN 0.545 nan 8.230 nan 0.000 0.425 173 H N 3.972 122.822 119.070 -0.366 0.000 2.488 173 H HA 0.376 4.932 4.556 -0.001 0.000 0.322 173 H C -1.399 173.666 175.328 -0.438 0.000 1.078 173 H CA -0.721 55.193 56.048 -0.224 0.000 1.260 173 H CB 1.015 30.701 29.762 -0.127 0.000 1.425 173 H HN 0.395 nan 8.280 nan 0.000 0.471 174 F N 4.431 124.368 119.950 -0.022 0.000 2.366 174 F HA 0.150 4.677 4.527 -0.001 0.000 0.366 174 F C 0.129 175.993 175.800 0.106 0.000 1.096 174 F CA -0.609 57.410 58.000 0.032 0.000 1.060 174 F CB 0.655 39.596 39.000 -0.099 0.000 1.282 174 F HN 0.575 nan 8.300 nan 0.000 0.450 175 H N 3.508 122.563 119.070 -0.025 0.000 2.690 175 H HA 0.177 4.732 4.556 -0.001 0.000 0.289 175 H C -1.189 174.165 175.328 0.042 0.000 1.089 175 H CA -0.809 55.159 56.048 -0.133 0.000 1.299 175 H CB 0.626 30.141 29.762 -0.411 0.000 1.405 175 H HN 0.629 nan 8.280 nan 0.000 0.463 176 Y N 5.323 125.599 120.300 -0.040 0.000 2.504 176 Y HA 0.019 4.569 4.550 -0.001 0.000 0.351 176 Y C 1.065 176.851 175.900 -0.191 0.000 0.988 176 Y CA -0.255 57.607 58.100 -0.397 0.000 1.239 176 Y CB 0.733 38.697 38.460 -0.828 0.000 1.128 176 Y HN 0.696 nan 8.280 nan 0.000 0.525 177 T N -0.141 114.104 114.554 -0.515 0.000 3.219 177 T HA 0.010 4.359 4.350 -0.001 0.000 0.249 177 T C 0.727 175.320 174.700 -0.178 0.000 1.099 177 T CA 0.585 62.419 62.100 -0.443 0.000 0.988 177 T CB -0.229 68.317 68.868 -0.536 0.000 0.999 177 T HN 0.584 nan 8.240 nan 0.000 0.550 178 T N 0.966 115.460 114.554 -0.101 0.000 3.839 178 T HA 0.333 4.682 4.350 -0.001 0.000 0.230 178 T C -1.876 173.040 174.700 0.359 0.000 1.095 178 T CA -0.686 61.468 62.100 0.089 0.000 1.470 178 T CB -0.365 68.535 68.868 0.053 0.000 0.881 178 T HN 0.472 nan 8.240 nan 0.000 0.637 179 W N 5.656 127.056 121.300 0.167 0.000 2.516 179 W HA 0.450 5.110 4.660 -0.001 0.000 0.293 179 W C -2.900 173.621 176.519 0.003 0.000 1.006 179 W CA -3.111 54.278 57.345 0.072 0.000 1.483 179 W CB 1.363 30.832 29.460 0.016 0.000 1.316 179 W HN 0.227 nan 8.180 nan 0.000 0.411 180 P HA -0.014 nan 4.420 nan 0.000 0.267 180 P C 0.223 177.582 177.300 0.099 0.000 1.200 180 P CA 0.497 63.700 63.100 0.172 0.000 0.772 180 P CB 1.176 32.961 31.700 0.141 0.000 0.855 181 D N 1.863 122.281 120.400 0.030 0.000 2.455 181 D HA -0.082 4.558 4.640 -0.001 0.000 0.241 181 D C 0.139 176.470 176.300 0.051 0.000 1.138 181 D CA -0.256 53.687 54.000 -0.095 0.000 0.877 181 D CB 0.027 40.796 40.800 -0.052 0.000 1.187 181 D HN 0.315 nan 8.370 nan 0.000 0.451 182 F N -0.220 119.704 119.950 -0.043 0.000 2.973 182 F HA -0.188 4.338 4.527 -0.001 0.000 0.299 182 F C 1.181 176.987 175.800 0.009 0.000 0.737 182 F CA 1.177 59.163 58.000 -0.024 0.000 1.151 182 F CB -1.534 37.453 39.000 -0.022 0.000 1.440 182 F HN 0.678 nan 8.300 nan 0.000 0.367 183 G N -0.727 108.178 108.800 0.174 0.000 3.075 183 G HA2 0.730 4.690 3.960 -0.001 0.000 0.253 183 G HA3 0.730 4.690 3.960 -0.001 0.000 0.253 183 G C -0.502 174.504 174.900 0.176 0.000 1.353 183 G CA -0.093 45.096 45.100 0.147 0.000 1.051 183 G HN 0.606 nan 8.290 nan 0.000 0.553 184 V N -2.806 117.048 119.914 -0.099 0.000 3.096 184 V HA 0.754 4.874 4.120 -0.001 0.000 0.319 184 V C -2.642 172.846 176.094 -1.009 0.000 1.103 184 V CA -2.418 59.520 62.300 -0.603 0.000 1.016 184 V CB 1.592 33.047 31.823 -0.613 0.000 1.090 184 V HN 0.501 nan 8.190 nan 0.000 0.449 185 P HA 0.213 nan 4.420 nan 0.000 0.274 185 P C 0.627 177.577 177.300 -0.583 0.000 1.256 185 P CA -0.060 62.243 63.100 -1.328 0.000 0.795 185 P CB 0.598 31.332 31.700 -1.611 0.000 1.038 186 E N 1.040 121.087 120.200 -0.254 0.000 2.086 186 E HA -0.177 4.172 4.350 -0.001 0.000 0.200 186 E C 0.054 176.533 176.600 -0.203 0.000 1.012 186 E CA 2.037 58.291 56.400 -0.243 0.000 0.812 186 E CB -0.252 29.147 29.700 -0.500 0.000 0.743 186 E HN 0.443 nan 8.360 nan 0.000 0.453 187 S N -3.975 111.651 115.700 -0.123 0.000 2.595 187 S HA 0.382 4.852 4.470 -0.001 0.000 0.270 187 S C -2.531 172.154 174.600 0.142 0.000 1.145 187 S CA -0.760 57.443 58.200 0.004 0.000 0.825 187 S CB 1.285 64.447 63.200 -0.064 0.000 1.107 187 S HN -0.130 nan 8.310 nan 0.000 0.461 188 P HA 0.056 nan 4.420 nan 0.000 0.217 188 P C 1.546 178.876 177.300 0.050 0.000 1.150 188 P CA 2.090 65.150 63.100 -0.067 0.000 0.832 188 P CB -0.140 31.412 31.700 -0.246 0.000 0.787 189 A N -0.109 122.735 122.820 0.040 0.000 1.929 189 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 189 A C 2.346 179.968 177.584 0.065 0.000 1.176 189 A CA 2.008 54.075 52.037 0.050 0.000 0.628 189 A CB -1.495 17.539 19.000 0.057 0.000 0.816 189 A HN 0.318 nan 8.150 nan 0.000 0.444 190 S N -1.029 114.719 115.700 0.079 0.000 2.383 190 S HA -0.141 4.329 4.470 -0.001 0.000 0.227 190 S C 1.840 176.581 174.600 0.236 0.000 1.026 190 S CA 1.267 59.560 58.200 0.156 0.000 0.981 190 S CB -0.741 62.467 63.200 0.014 0.000 0.818 190 S HN 0.535 nan 8.310 nan 0.000 0.472 191 F N 2.548 122.530 119.950 0.054 0.000 2.075 191 F HA 0.071 4.598 4.527 -0.001 0.000 0.297 191 F C 1.981 177.741 175.800 -0.067 0.000 1.113 191 F CA 1.339 59.324 58.000 -0.025 0.000 1.218 191 F CB -0.438 38.536 39.000 -0.044 0.000 0.984 191 F HN 0.133 nan 8.300 nan 0.000 0.472 192 L N 0.300 121.401 121.223 -0.203 0.000 2.017 192 L HA -0.262 4.077 4.340 -0.001 0.000 0.208 192 L C 2.300 178.720 176.870 -0.751 0.000 1.073 192 L CA 1.816 56.255 54.840 -0.669 0.000 0.745 192 L CB -1.011 40.753 42.059 -0.491 0.000 0.894 192 L HN 0.268 nan 8.230 nan 0.000 0.432 193 N N 0.202 118.727 118.700 -0.291 0.000 2.137 193 N HA -0.285 4.455 4.740 -0.001 0.000 0.190 193 N C 1.725 177.126 175.510 -0.182 0.000 1.017 193 N CA 1.504 54.483 53.050 -0.119 0.000 0.859 193 N CB -0.219 38.298 38.487 0.049 0.000 1.002 193 N HN 0.262 nan 8.380 nan 0.000 0.428 194 F N 0.379 120.093 119.950 -0.392 0.000 2.084 194 F HA -0.010 4.517 4.527 -0.001 0.000 0.296 194 F C 2.002 177.524 175.800 -0.463 0.000 1.111 194 F CA 0.883 58.581 58.000 -0.504 0.000 1.224 194 F CB -0.767 38.059 39.000 -0.289 0.000 0.991 194 F HN 0.152 nan 8.300 nan 0.000 0.471 195 L N 0.075 120.953 121.223 -0.576 0.000 2.042 195 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 195 L C 2.093 178.711 176.870 -0.420 0.000 1.076 195 L CA 1.976 56.462 54.840 -0.590 0.000 0.749 195 L CB -1.301 40.280 42.059 -0.796 0.000 0.893 195 L HN 0.252 nan 8.230 nan 0.000 0.432 196 F N -0.672 119.081 119.950 -0.327 0.000 2.325 196 F HA -0.157 4.370 4.527 -0.001 0.000 0.299 196 F C 2.415 178.051 175.800 -0.273 0.000 1.090 196 F CA 0.580 58.424 58.000 -0.261 0.000 1.392 196 F CB -0.179 38.681 39.000 -0.232 0.000 1.053 196 F HN 0.098 nan 8.300 nan 0.000 0.521 197 K N 0.898 121.188 120.400 -0.182 0.000 2.097 197 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 197 K C 1.764 178.128 176.600 -0.394 0.000 1.050 197 K CA 1.017 57.177 56.287 -0.211 0.000 0.938 197 K CB -0.515 31.828 32.500 -0.262 0.000 0.718 197 K HN 0.041 nan 8.250 nan 0.000 0.442 198 V N 0.803 120.251 119.914 -0.777 0.000 2.427 198 V HA -0.182 3.938 4.120 -0.001 0.000 0.248 198 V C 2.270 178.099 176.094 -0.442 0.000 1.051 198 V CA 1.763 63.407 62.300 -1.094 0.000 1.048 198 V CB -0.421 30.793 31.823 -1.014 0.000 0.666 198 V HN 0.287 nan 8.190 nan 0.000 0.456 199 R N 0.102 120.461 120.500 -0.236 0.000 2.066 199 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 199 R C 2.254 178.521 176.300 -0.055 0.000 1.131 199 R CA 1.614 57.660 56.100 -0.089 0.000 0.955 199 R CB -0.286 30.012 30.300 -0.004 0.000 0.851 199 R HN 0.589 nan 8.270 nan 0.000 0.432 200 E N 0.424 120.595 120.200 -0.048 0.000 2.333 200 E HA -0.130 4.220 4.350 -0.001 0.000 0.198 200 E C 1.820 178.433 176.600 0.022 0.000 1.007 200 E CA 1.274 57.666 56.400 -0.014 0.000 0.845 200 E CB 0.044 29.739 29.700 -0.008 0.000 0.766 200 E HN 0.324 nan 8.360 nan 0.000 0.507 201 S N -0.516 115.204 115.700 0.033 0.000 2.489 201 S HA 0.039 4.509 4.470 -0.001 0.000 0.228 201 S C 1.748 176.404 174.600 0.093 0.000 0.995 201 S CA 0.520 58.788 58.200 0.113 0.000 0.934 201 S CB 0.104 63.473 63.200 0.281 0.000 0.771 201 S HN 0.364 nan 8.310 nan 0.000 0.522 202 G N 0.350 109.189 108.800 0.066 0.000 2.141 202 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.242 202 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.242 202 G C 0.766 175.759 174.900 0.155 0.000 0.982 202 G CA 0.401 45.567 45.100 0.109 0.000 0.662 202 G HN 0.604 nan 8.290 nan 0.000 0.527 203 S N -0.532 115.214 115.700 0.077 0.000 2.527 203 S HA 0.225 4.694 4.470 -0.001 0.000 0.222 203 S C 1.924 176.563 174.600 0.065 0.000 0.985 203 S CA 0.896 59.129 58.200 0.055 0.000 0.921 203 S CB 0.017 63.273 63.200 0.093 0.000 0.772 203 S HN 0.497 nan 8.310 nan 0.000 0.529 204 L N 0.808 122.056 121.223 0.041 0.000 2.640 204 L HA 0.261 4.600 4.340 -0.001 0.000 0.230 204 L C 1.043 177.902 176.870 -0.018 0.000 1.123 204 L CA -0.173 54.664 54.840 -0.004 0.000 0.900 204 L CB 0.088 42.133 42.059 -0.024 0.000 1.146 204 L HN 0.144 nan 8.230 nan 0.000 0.484 205 S N 1.471 117.192 115.700 0.035 0.000 2.585 205 S HA 0.157 4.626 4.470 -0.001 0.000 0.273 205 S C -1.172 173.403 174.600 -0.042 0.000 1.339 205 S CA -1.019 57.176 58.200 -0.009 0.000 1.028 205 S CB 0.748 63.946 63.200 -0.003 0.000 0.906 205 S HN 0.034 nan 8.310 nan 0.000 0.528 206 P HA -0.009 nan 4.420 nan 0.000 0.239 206 P C 0.296 177.520 177.300 -0.127 0.000 1.184 206 P CA 0.697 63.742 63.100 -0.091 0.000 0.760 206 P CB -0.074 31.576 31.700 -0.083 0.000 0.884 207 E N -1.233 118.840 120.200 -0.211 0.000 2.427 207 E HA -0.055 4.295 4.350 -0.001 0.000 0.196 207 E C 0.534 176.859 176.600 -0.459 0.000 1.028 207 E CA 0.534 56.722 56.400 -0.354 0.000 0.864 207 E CB -0.178 29.215 29.700 -0.511 0.000 0.813 207 E HN 0.522 nan 8.360 nan 0.000 0.514 208 H N -0.669 118.369 119.070 -0.052 0.000 2.771 208 H HA 0.379 4.934 4.556 -0.001 0.000 0.367 208 H C 0.524 175.812 175.328 -0.066 0.000 1.172 208 H CA -0.659 55.355 56.048 -0.058 0.000 1.186 208 H CB 1.099 30.836 29.762 -0.042 0.000 1.790 208 H HN 0.054 nan 8.280 nan 0.000 0.556 209 G N 0.708 109.548 108.800 0.066 0.000 2.684 209 G HA2 0.200 4.160 3.960 -0.001 0.000 0.255 209 G HA3 0.200 4.160 3.960 -0.001 0.000 0.255 209 G C -2.399 172.498 174.900 -0.004 0.000 1.219 209 G CA -0.831 44.266 45.100 -0.005 0.000 0.901 209 G HN 0.301 nan 8.290 nan 0.000 0.548 210 P HA 0.139 nan 4.420 nan 0.000 0.268 210 P C 0.268 177.564 177.300 -0.006 0.000 1.205 210 P CA -0.464 62.610 63.100 -0.045 0.000 0.771 210 P CB 0.958 32.627 31.700 -0.051 0.000 0.858 211 V N 4.512 124.441 119.914 0.026 0.000 2.763 211 V HA 0.021 4.141 4.120 -0.001 0.000 0.306 211 V C -0.228 175.926 176.094 0.100 0.000 1.059 211 V CA 0.099 62.451 62.300 0.087 0.000 1.138 211 V CB 0.610 32.528 31.823 0.159 0.000 0.940 211 V HN 0.170 nan 8.190 nan 0.000 0.489 212 V N 7.534 127.489 119.914 0.068 0.000 2.350 212 V HA 0.366 4.485 4.120 -0.001 0.000 0.276 212 V C -0.075 176.090 176.094 0.118 0.000 1.028 212 V CA -0.292 62.028 62.300 0.034 0.000 0.860 212 V CB 1.403 33.149 31.823 -0.129 0.000 0.990 212 V HN 0.698 nan 8.190 nan 0.000 0.453 213 V N 5.884 125.866 119.914 0.113 0.000 2.459 213 V HA 0.674 4.793 4.120 -0.001 0.000 0.295 213 V C -0.403 175.746 176.094 0.092 0.000 1.029 213 V CA -0.569 61.763 62.300 0.053 0.000 0.874 213 V CB 1.564 33.400 31.823 0.021 0.000 0.985 213 V HN 1.160 nan 8.190 nan 0.000 0.438 214 H N 2.063 121.118 119.070 -0.026 0.000 3.037 214 H HA 0.850 5.405 4.556 -0.001 0.000 0.355 214 H C -0.396 174.882 175.328 -0.084 0.000 1.263 214 H CA -0.377 55.647 56.048 -0.041 0.000 1.129 214 H CB 1.459 31.216 29.762 -0.007 0.000 1.861 214 H HN 0.779 nan 8.280 nan 0.000 0.546 215 C N -0.293 118.972 119.300 -0.059 0.000 4.318 215 C HA 0.629 5.088 4.460 -0.001 0.000 0.283 215 C C 1.876 176.910 174.990 0.073 0.000 4.596 215 C CA 0.135 59.072 59.018 -0.135 0.000 1.683 215 C CB 0.922 28.483 27.740 -0.298 0.000 5.427 215 C HN 0.851 nan 8.230 nan 0.000 0.521 216 S N 0.246 115.947 115.700 0.002 0.000 2.356 216 S HA 0.155 4.624 4.470 -0.001 0.000 0.219 216 S C 1.776 176.490 174.600 0.190 0.000 1.036 216 S CA 1.590 59.853 58.200 0.106 0.000 0.965 216 S CB -0.631 62.633 63.200 0.108 0.000 0.864 216 S HN 1.093 nan 8.310 nan 0.000 0.471 217 A N -0.584 122.315 122.820 0.132 0.000 2.169 217 A HA 0.539 4.859 4.320 -0.001 0.000 0.210 217 A C 1.552 179.167 177.584 0.051 0.000 1.168 217 A CA 0.861 53.001 52.037 0.172 0.000 0.813 217 A CB -0.625 18.357 19.000 -0.030 0.000 0.861 217 A HN 1.365 nan 8.150 nan 0.000 0.481 218 G N -0.094 108.699 108.800 -0.012 0.000 2.160 218 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.244 218 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.244 218 G C 0.660 175.531 174.900 -0.047 0.000 1.022 218 G CA 0.846 45.934 45.100 -0.020 0.000 0.741 218 G HN 1.337 nan 8.290 nan 0.000 0.508 219 I N -4.847 115.670 120.570 -0.089 0.000 4.399 219 I HA 0.440 4.610 4.170 -0.001 0.000 0.301 219 I C 1.934 177.995 176.117 -0.092 0.000 1.198 219 I CA 0.918 62.178 61.300 -0.066 0.000 1.315 219 I CB -0.425 37.549 38.000 -0.042 0.000 1.452 219 I HN 0.053 nan 8.210 nan 0.000 0.457 220 G N 1.807 110.495 108.800 -0.187 0.000 2.547 220 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.214 220 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.214 220 G C 1.674 176.419 174.900 -0.258 0.000 1.254 220 G CA 0.702 45.672 45.100 -0.216 0.000 0.817 220 G HN 0.232 nan 8.290 nan 0.000 0.551 221 R N 0.204 120.408 120.500 -0.494 0.000 2.075 221 R HA 0.035 4.375 4.340 -0.001 0.000 0.232 221 R C 3.057 179.062 176.300 -0.493 0.000 1.126 221 R CA 1.315 56.890 56.100 -0.874 0.000 0.963 221 R CB -0.370 29.064 30.300 -1.445 0.000 0.858 221 R HN 0.286 nan 8.270 nan 0.000 0.435 222 S N -0.066 115.449 115.700 -0.308 0.000 2.382 222 S HA -0.113 4.357 4.470 -0.001 0.000 0.228 222 S C 1.964 176.564 174.600 -0.001 0.000 1.027 222 S CA 1.381 59.511 58.200 -0.118 0.000 0.991 222 S CB -0.364 62.781 63.200 -0.093 0.000 0.823 222 S HN 0.630 nan 8.310 nan 0.000 0.469 223 G N 1.080 109.864 108.800 -0.028 0.000 2.402 223 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.216 223 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.216 223 G C 1.454 176.392 174.900 0.064 0.000 1.162 223 G CA 1.386 46.498 45.100 0.019 0.000 0.777 223 G HN 0.491 nan 8.290 nan 0.000 0.539 224 T N 0.918 115.530 114.554 0.097 0.000 2.708 224 T HA -0.142 4.208 4.350 -0.001 0.000 0.266 224 T C 1.937 176.807 174.700 0.284 0.000 1.037 224 T CA 1.187 63.405 62.100 0.196 0.000 1.146 224 T CB -0.346 68.725 68.868 0.339 0.000 0.865 224 T HN 0.254 nan 8.240 nan 0.000 0.435 225 F N 1.497 121.618 119.950 0.286 0.000 2.069 225 F HA -0.201 4.326 4.527 -0.001 0.000 0.298 225 F C 2.402 178.285 175.800 0.138 0.000 1.113 225 F CA 1.009 59.245 58.000 0.394 0.000 1.214 225 F CB -0.735 38.453 39.000 0.312 0.000 0.978 225 F HN 0.159 nan 8.300 nan 0.000 0.474 226 C N 0.067 119.362 119.300 -0.009 0.000 2.435 226 C HA -0.068 4.391 4.460 -0.001 0.000 0.279 226 C C 2.638 177.464 174.990 -0.273 0.000 1.321 226 C CA 0.706 59.474 59.018 -0.417 0.000 1.752 226 C CB -1.413 25.942 27.740 -0.642 0.000 1.959 226 C HN 0.661 nan 8.230 nan 0.000 0.500 227 L N 1.879 123.046 121.223 -0.094 0.000 2.056 227 L HA 0.016 4.356 4.340 -0.001 0.000 0.207 227 L C 2.546 179.395 176.870 -0.035 0.000 1.078 227 L CA 2.266 57.090 54.840 -0.027 0.000 0.749 227 L CB -0.836 41.242 42.059 0.031 0.000 0.901 227 L HN 0.240 nan 8.230 nan 0.000 0.433 228 A N -0.706 122.090 122.820 -0.040 0.000 1.877 228 A HA -0.266 4.054 4.320 -0.001 0.000 0.216 228 A C 2.063 179.615 177.584 -0.053 0.000 1.186 228 A CA 1.840 53.857 52.037 -0.034 0.000 0.620 228 A CB -1.027 17.999 19.000 0.042 0.000 0.822 228 A HN 0.575 nan 8.150 nan 0.000 0.443 229 D N -0.970 119.345 120.400 -0.141 0.000 2.087 229 D HA -0.129 4.510 4.640 -0.001 0.000 0.192 229 D C 1.982 178.293 176.300 0.017 0.000 0.993 229 D CA 2.182 56.116 54.000 -0.110 0.000 0.828 229 D CB -0.334 40.352 40.800 -0.189 0.000 0.968 229 D HN 0.322 nan 8.370 nan 0.000 0.448 230 T N -0.771 113.823 114.554 0.067 0.000 2.665 230 T HA -0.206 4.144 4.350 -0.001 0.000 0.268 230 T C 2.233 176.958 174.700 0.041 0.000 1.035 230 T CA 1.420 63.583 62.100 0.104 0.000 1.151 230 T CB -0.754 68.194 68.868 0.133 0.000 0.862 230 T HN 0.305 nan 8.240 nan 0.000 0.438 231 C N 0.790 120.096 119.300 0.010 0.000 2.429 231 C HA 0.048 4.508 4.460 -0.001 0.000 0.277 231 C C 2.697 177.677 174.990 -0.017 0.000 1.262 231 C CA 0.381 59.389 59.018 -0.016 0.000 1.733 231 C CB -1.384 26.326 27.740 -0.051 0.000 2.010 231 C HN 0.523 nan 8.230 nan 0.000 0.483 232 L N -0.252 120.970 121.223 -0.002 0.000 2.191 232 L HA -0.142 4.198 4.340 -0.001 0.000 0.212 232 L C 2.441 179.323 176.870 0.020 0.000 1.103 232 L CA 0.735 55.588 54.840 0.022 0.000 0.769 232 L CB -0.486 41.615 42.059 0.070 0.000 0.908 232 L HN 0.287 nan 8.230 nan 0.000 0.438 233 L N -0.553 120.681 121.223 0.019 0.000 2.027 233 L HA -0.167 4.172 4.340 -0.001 0.000 0.206 233 L C 2.299 179.167 176.870 -0.003 0.000 1.074 233 L CA 1.729 56.576 54.840 0.011 0.000 0.745 233 L CB -0.598 41.473 42.059 0.020 0.000 0.898 233 L HN 0.126 nan 8.230 nan 0.000 0.433 234 L N -1.665 119.556 121.223 -0.003 0.000 2.131 234 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 234 L C 2.457 179.305 176.870 -0.037 0.000 1.092 234 L CA 1.071 55.901 54.840 -0.015 0.000 0.759 234 L CB -0.458 41.596 42.059 -0.009 0.000 0.903 234 L HN 0.295 nan 8.230 nan 0.000 0.435 235 M N -0.882 118.694 119.600 -0.040 0.000 2.374 235 M HA -0.179 4.300 4.480 -0.001 0.000 0.264 235 M C 1.444 177.705 176.300 -0.065 0.000 1.067 235 M CA 1.376 56.639 55.300 -0.063 0.000 1.103 235 M CB -0.451 32.122 32.600 -0.046 0.000 1.402 235 M HN 0.192 nan 8.290 nan 0.000 0.444 236 D N 0.336 120.713 120.400 -0.039 0.000 2.301 236 D HA -0.061 4.578 4.640 -0.001 0.000 0.206 236 D C 1.915 178.190 176.300 -0.042 0.000 0.979 236 D CA 0.844 54.822 54.000 -0.037 0.000 0.874 236 D CB 0.287 41.076 40.800 -0.019 0.000 0.968 236 D HN 0.167 nan 8.370 nan 0.000 0.510 237 K N -0.382 119.995 120.400 -0.038 0.000 2.211 237 K HA 0.084 4.403 4.320 -0.001 0.000 0.201 237 K C 0.371 176.946 176.600 -0.041 0.000 1.052 237 K CA 0.078 56.344 56.287 -0.034 0.000 0.973 237 K CB 0.357 32.842 32.500 -0.025 0.000 0.766 237 K HN -0.041 nan 8.250 nan 0.000 0.466 238 R N 1.123 121.590 120.500 -0.055 0.000 2.490 238 R HA 0.109 4.449 4.340 -0.001 0.000 0.278 238 R C 1.056 177.307 176.300 -0.082 0.000 1.069 238 R CA -0.555 55.508 56.100 -0.061 0.000 1.080 238 R CB 0.801 31.061 30.300 -0.066 0.000 1.030 238 R HN -0.052 nan 8.270 nan 0.000 0.491 239 K N 0.922 121.286 120.400 -0.059 0.000 2.063 239 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 239 K C 0.361 176.900 176.600 -0.101 0.000 1.048 239 K CA 1.473 57.729 56.287 -0.052 0.000 0.928 239 K CB -0.106 32.385 32.500 -0.015 0.000 0.713 239 K HN 0.525 nan 8.250 nan 0.000 0.442 240 D N 0.344 120.668 120.400 -0.127 0.000 2.446 240 D HA 0.124 4.764 4.640 -0.001 0.000 0.251 240 D C -1.871 174.246 176.300 -0.305 0.000 1.137 240 D CA -2.444 51.408 54.000 -0.247 0.000 0.890 240 D CB 1.408 42.181 40.800 -0.046 0.000 1.071 240 D HN -0.158 nan 8.370 nan 0.000 0.528 241 P HA -0.176 nan 4.420 nan 0.000 0.221 241 P C 1.052 178.226 177.300 -0.211 0.000 1.145 241 P CA 0.765 63.684 63.100 -0.302 0.000 0.795 241 P CB 0.126 31.631 31.700 -0.325 0.000 0.775 242 S N -0.346 115.218 115.700 -0.227 0.000 2.603 242 S HA -0.031 4.439 4.470 -0.001 0.000 0.229 242 S C 1.755 176.347 174.600 -0.013 0.000 0.972 242 S CA 0.780 58.950 58.200 -0.051 0.000 0.935 242 S CB -1.245 61.998 63.200 0.071 0.000 0.769 242 S HN 0.287 nan 8.310 nan 0.000 0.536 243 S N 0.351 116.030 115.700 -0.036 0.000 2.593 243 S HA 0.257 4.727 4.470 -0.001 0.000 0.217 243 S C 0.370 174.965 174.600 -0.007 0.000 0.966 243 S CA -0.421 57.776 58.200 -0.005 0.000 0.914 243 S CB -0.438 62.758 63.200 -0.007 0.000 0.776 243 S HN 0.277 nan 8.310 nan 0.000 0.523 244 V N 3.397 123.294 119.914 -0.028 0.000 2.485 244 V HA 0.150 4.270 4.120 -0.001 0.000 0.287 244 V C 0.240 176.331 176.094 -0.005 0.000 1.022 244 V CA -0.060 62.225 62.300 -0.025 0.000 1.067 244 V CB 0.569 32.359 31.823 -0.055 0.000 0.967 244 V HN 0.380 nan 8.190 nan 0.000 0.479 245 D N 4.768 125.181 120.400 0.020 0.000 2.479 245 D HA 0.169 4.808 4.640 -0.001 0.000 0.218 245 D C 1.009 177.346 176.300 0.062 0.000 1.131 245 D CA -0.207 53.822 54.000 0.048 0.000 0.916 245 D CB 0.850 41.682 40.800 0.053 0.000 1.022 245 D HN 0.541 nan 8.370 nan 0.000 0.515 246 I N 3.462 124.072 120.570 0.067 0.000 2.185 246 I HA -0.298 3.872 4.170 -0.001 0.000 0.246 246 I C 2.210 178.409 176.117 0.137 0.000 1.088 246 I CA 1.368 62.723 61.300 0.092 0.000 1.347 246 I CB 0.189 38.272 38.000 0.138 0.000 1.041 246 I HN 0.304 nan 8.210 nan 0.000 0.415 247 K N 0.923 121.416 120.400 0.155 0.000 2.097 247 K HA -0.269 4.051 4.320 -0.001 0.000 0.205 247 K C 2.285 178.957 176.600 0.120 0.000 1.050 247 K CA 1.670 58.048 56.287 0.151 0.000 0.938 247 K CB -0.157 32.429 32.500 0.142 0.000 0.718 247 K HN 0.243 nan 8.250 nan 0.000 0.442 248 K N 0.419 120.879 120.400 0.100 0.000 2.057 248 K HA -0.087 4.233 4.320 -0.001 0.000 0.206 248 K C 1.850 178.509 176.600 0.099 0.000 1.050 248 K CA 1.310 57.650 56.287 0.088 0.000 0.935 248 K CB 0.092 32.635 32.500 0.072 0.000 0.715 248 K HN 0.021 nan 8.250 nan 0.000 0.439 249 V N 1.635 121.606 119.914 0.096 0.000 2.407 249 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 249 V C 2.257 178.427 176.094 0.128 0.000 1.055 249 V CA 1.401 63.763 62.300 0.104 0.000 1.049 249 V CB -0.457 31.413 31.823 0.080 0.000 0.662 249 V HN 0.349 nan 8.190 nan 0.000 0.455 250 L N -0.526 120.775 121.223 0.130 0.000 2.109 250 L HA -0.027 4.313 4.340 -0.001 0.000 0.207 250 L C 2.151 179.114 176.870 0.154 0.000 1.086 250 L CA 1.644 56.571 54.840 0.146 0.000 0.760 250 L CB -0.528 41.626 42.059 0.159 0.000 0.910 250 L HN 0.177 nan 8.230 nan 0.000 0.437 251 L N -0.512 120.793 121.223 0.136 0.000 2.046 251 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 251 L C 2.578 179.529 176.870 0.136 0.000 1.077 251 L CA 1.484 56.396 54.840 0.121 0.000 0.747 251 L CB -0.451 41.663 42.059 0.091 0.000 0.896 251 L HN 0.351 nan 8.230 nan 0.000 0.432 252 E N 0.410 120.701 120.200 0.152 0.000 2.051 252 E HA -0.235 4.115 4.350 -0.001 0.000 0.192 252 E C 2.221 179.007 176.600 0.311 0.000 0.991 252 E CA 1.613 58.129 56.400 0.193 0.000 0.799 252 E CB -0.148 29.675 29.700 0.205 0.000 0.748 252 E HN 0.315 nan 8.360 nan 0.000 0.449 253 M N -0.257 119.533 119.600 0.317 0.000 2.159 253 M HA -0.109 4.370 4.480 -0.001 0.000 0.263 253 M C 2.301 178.845 176.300 0.406 0.000 1.063 253 M CA 1.445 56.991 55.300 0.411 0.000 1.110 253 M CB -0.298 32.448 32.600 0.244 0.000 1.374 253 M HN 0.028 nan 8.290 nan 0.000 0.411 254 R N 0.452 121.119 120.500 0.277 0.000 2.293 254 R HA -0.092 4.248 4.340 -0.001 0.000 0.219 254 R C 1.823 178.335 176.300 0.354 0.000 1.091 254 R CA 0.798 57.069 56.100 0.284 0.000 1.004 254 R CB -0.131 30.297 30.300 0.213 0.000 0.865 254 R HN 0.437 nan 8.270 nan 0.000 0.469 255 K N -0.606 119.900 120.400 0.177 0.000 2.217 255 K HA -0.062 4.257 4.320 -0.001 0.000 0.202 255 K C 1.151 177.739 176.600 -0.019 0.000 1.051 255 K CA 1.014 57.324 56.287 0.037 0.000 0.952 255 K CB 0.129 32.396 32.500 -0.389 0.000 0.736 255 K HN 0.126 nan 8.250 nan 0.000 0.453 256 F N 0.212 120.428 119.950 0.442 0.000 2.619 256 F HA 0.179 4.707 4.527 0.000 0.000 0.293 256 F C 0.793 176.796 175.800 0.338 0.000 1.119 256 F CA -0.011 58.209 58.000 0.367 0.000 1.445 256 F CB 0.425 39.554 39.000 0.215 0.000 1.119 256 F HN -0.196 nan 8.300 nan 0.000 0.573 257 R N 0.929 121.688 120.500 0.432 0.000 2.560 257 R HA 0.320 4.660 4.340 -0.001 0.000 0.267 257 R C -0.828 175.479 176.300 0.011 0.000 1.150 257 R CA -0.650 55.444 56.100 -0.010 0.000 0.997 257 R CB 1.172 31.483 30.300 0.018 0.000 1.250 257 R HN 0.128 nan 8.270 nan 0.000 0.433 258 M N 2.292 121.703 119.600 -0.314 0.000 2.252 258 M HA 0.350 4.830 4.480 -0.001 0.000 0.333 258 M C 0.947 177.253 176.300 0.009 0.000 1.111 258 M CA 1.524 56.801 55.300 -0.038 0.000 1.140 258 M CB 0.698 33.222 32.600 -0.126 0.000 1.538 258 M HN 0.832 nan 8.290 nan 0.000 0.448 259 G N 2.304 111.149 108.800 0.075 0.000 2.162 259 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.260 259 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.260 259 G C 0.013 174.968 174.900 0.092 0.000 0.976 259 G CA 0.187 45.335 45.100 0.079 0.000 0.655 259 G HN 0.802 nan 8.290 nan 0.000 0.533 260 L N 1.052 122.335 121.223 0.100 0.000 2.660 260 L HA 0.245 4.585 4.340 -0.001 0.000 0.272 260 L C 1.294 178.246 176.870 0.136 0.000 1.194 260 L CA 0.375 55.272 54.840 0.096 0.000 0.945 260 L CB -0.170 41.957 42.059 0.115 0.000 1.212 260 L HN 0.356 nan 8.230 nan 0.000 0.490 261 I N 3.081 123.710 120.570 0.097 0.000 7.690 261 I HA -0.221 3.948 4.170 -0.001 0.000 0.126 261 I C 0.684 176.911 176.117 0.183 0.000 1.844 261 I CA 0.118 61.486 61.300 0.113 0.000 2.037 261 I CB -0.312 37.783 38.000 0.158 0.000 3.696 261 I HN 0.841 nan 8.210 nan 0.000 0.169 262 Q N 2.838 122.700 119.800 0.103 0.000 2.384 262 Q HA 0.123 4.463 4.340 -0.001 0.000 0.207 262 Q C 0.898 177.011 176.000 0.188 0.000 0.904 262 Q CA 1.266 57.203 55.803 0.225 0.000 0.933 262 Q CB 0.991 29.859 28.738 0.217 0.000 1.077 262 Q HN 0.874 nan 8.270 nan 0.000 0.522 263 T N -5.350 109.107 114.554 -0.162 0.000 2.883 263 T HA 0.629 4.979 4.350 -0.001 0.000 0.301 263 T C 0.674 174.877 174.700 -0.829 0.000 1.158 263 T CA -0.196 61.688 62.100 -0.361 0.000 1.007 263 T CB 1.632 70.454 68.868 -0.076 0.000 1.186 263 T HN -0.104 nan 8.240 nan 0.000 0.499 264 A N 0.716 123.102 122.820 -0.724 0.000 2.019 264 A HA -0.024 4.296 4.320 -0.001 0.000 0.219 264 A C 1.927 179.334 177.584 -0.295 0.000 1.164 264 A CA 1.821 53.586 52.037 -0.454 0.000 0.644 264 A CB -0.967 18.029 19.000 -0.008 0.000 0.805 264 A HN 0.915 nan 8.150 nan 0.000 0.449 265 D N -0.530 119.728 120.400 -0.235 0.000 2.183 265 D HA -0.111 4.529 4.640 -0.001 0.000 0.203 265 D C 2.095 178.270 176.300 -0.208 0.000 0.969 265 D CA 1.066 54.935 54.000 -0.219 0.000 0.842 265 D CB -0.146 40.582 40.800 -0.120 0.000 0.957 265 D HN 0.609 nan 8.370 nan 0.000 0.484 266 Q N -0.412 119.284 119.800 -0.174 0.000 2.172 266 Q HA -0.098 4.241 4.340 -0.001 0.000 0.200 266 Q C 2.115 178.064 176.000 -0.086 0.000 0.964 266 Q CA 0.444 56.199 55.803 -0.079 0.000 0.855 266 Q CB 0.108 28.827 28.738 -0.031 0.000 0.918 266 Q HN 0.222 nan 8.270 nan 0.000 0.444 267 L N 1.032 122.144 121.223 -0.184 0.000 2.027 267 L HA -0.147 4.193 4.340 -0.001 0.000 0.206 267 L C 2.432 179.131 176.870 -0.285 0.000 1.074 267 L CA 1.696 56.479 54.840 -0.096 0.000 0.745 267 L CB -0.404 41.671 42.059 0.026 0.000 0.898 267 L HN 0.038 nan 8.230 nan 0.000 0.433 268 R N -1.245 118.818 120.500 -0.728 0.000 2.073 268 R HA -0.257 4.083 4.340 -0.001 0.000 0.234 268 R C 2.414 178.386 176.300 -0.547 0.000 1.134 268 R CA 2.101 57.321 56.100 -1.467 0.000 0.952 268 R CB -0.776 28.456 30.300 -1.779 0.000 0.850 268 R HN 0.401 nan 8.270 nan 0.000 0.433 269 F N 1.150 120.836 119.950 -0.440 0.000 2.095 269 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 269 F C 2.641 178.250 175.800 -0.319 0.000 1.104 269 F CA 2.100 59.893 58.000 -0.345 0.000 1.232 269 F CB -0.648 38.122 39.000 -0.383 0.000 0.987 269 F HN 0.073 nan 8.300 nan 0.000 0.475 270 S N -0.908 114.706 115.700 -0.144 0.000 2.370 270 S HA -0.323 4.147 4.470 -0.001 0.000 0.226 270 S C 2.062 176.574 174.600 -0.146 0.000 1.033 270 S CA 1.682 59.784 58.200 -0.164 0.000 1.011 270 S CB -0.936 62.256 63.200 -0.013 0.000 0.852 270 S HN 0.642 nan 8.310 nan 0.000 0.457 271 Y N 0.780 120.984 120.300 -0.160 0.000 2.145 271 Y HA -0.094 4.455 4.550 -0.001 0.000 0.286 271 Y C 2.163 177.983 175.900 -0.134 0.000 1.145 271 Y CA 1.560 59.659 58.100 -0.002 0.000 1.148 271 Y CB -0.286 38.336 38.460 0.269 0.000 0.981 271 Y HN 0.337 nan 8.280 nan 0.000 0.507 272 L N 0.567 121.760 121.223 -0.051 0.000 2.083 272 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 272 L C 2.360 178.946 176.870 -0.473 0.000 1.083 272 L CA 2.090 56.655 54.840 -0.457 0.000 0.752 272 L CB -1.175 40.529 42.059 -0.593 0.000 0.899 272 L HN 0.251 nan 8.230 nan 0.000 0.433 273 A N -1.511 120.954 122.820 -0.592 0.000 1.969 273 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 273 A C 2.220 179.687 177.584 -0.196 0.000 1.169 273 A CA 1.690 53.447 52.037 -0.466 0.000 0.635 273 A CB -0.820 17.812 19.000 -0.613 0.000 0.810 273 A HN 0.308 nan 8.150 nan 0.000 0.445 274 V N 0.927 120.734 119.914 -0.177 0.000 2.323 274 V HA -0.209 3.911 4.120 -0.001 0.000 0.244 274 V C 2.454 178.496 176.094 -0.086 0.000 1.041 274 V CA 1.770 64.005 62.300 -0.108 0.000 1.025 274 V CB -0.752 30.977 31.823 -0.157 0.000 0.656 274 V HN 0.773 nan 8.190 nan 0.000 0.451 275 I N -1.714 118.786 120.570 -0.116 0.000 2.830 275 I HA -0.075 4.094 4.170 -0.001 0.000 0.263 275 I C 2.204 178.233 176.117 -0.147 0.000 1.230 275 I CA 1.508 62.749 61.300 -0.097 0.000 1.480 275 I CB -0.323 37.646 38.000 -0.052 0.000 1.095 275 I HN 0.214 nan 8.210 nan 0.000 0.455 276 E N 2.069 122.187 120.200 -0.136 0.000 2.060 276 E HA 0.031 4.380 4.350 -0.001 0.000 0.189 276 E C 2.290 178.938 176.600 0.080 0.000 0.974 276 E CA 1.519 57.867 56.400 -0.085 0.000 0.808 276 E CB -0.546 29.099 29.700 -0.093 0.000 0.768 276 E HN 0.510 nan 8.360 nan 0.000 0.453 277 G N 0.212 109.105 108.800 0.155 0.000 2.443 277 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.219 277 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.219 277 G C 1.621 176.703 174.900 0.303 0.000 1.131 277 G CA 0.811 46.162 45.100 0.419 0.000 0.775 277 G HN 0.378 nan 8.290 nan 0.000 0.547 278 A N 1.030 123.901 122.820 0.084 0.000 2.024 278 A HA -0.036 4.284 4.320 -0.001 0.000 0.220 278 A C 2.264 179.818 177.584 -0.051 0.000 1.164 278 A CA 1.856 53.924 52.037 0.051 0.000 0.643 278 A CB -0.314 18.722 19.000 0.060 0.000 0.806 278 A HN 0.405 nan 8.150 nan 0.000 0.451 279 K N -1.132 119.079 120.400 -0.315 0.000 2.097 279 K HA -0.098 4.222 4.320 -0.001 0.000 0.206 279 K C -0.451 175.869 176.600 -0.465 0.000 1.049 279 K CA 0.858 56.811 56.287 -0.557 0.000 0.933 279 K CB -0.238 31.790 32.500 -0.787 0.000 0.717 279 K HN 0.538 nan 8.250 nan 0.000 0.442 280 F N 1.198 121.128 119.950 -0.034 0.000 2.567 280 F HA 0.313 4.840 4.527 -0.001 0.000 0.352 280 F C 0.576 176.309 175.800 -0.112 0.000 1.229 280 F CA -0.466 57.483 58.000 -0.085 0.000 1.228 280 F CB -0.106 38.801 39.000 -0.154 0.000 1.568 280 F HN -0.089 nan 8.300 nan 0.000 0.634 281 I N 0.000 120.592 120.570 0.036 0.000 2.984 281 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 281 I CA 0.000 nan 61.300 nan 0.000 1.566 281 I CB 0.000 nan 38.000 nan 0.000 1.214 281 I HN 0.000 nan 8.210 nan 0.000 0.494