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 1kvs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTGGSG YIGSHTCVQL LQNGHDVIIL DNLCNSKRSV LPVIERLGGK DATA SEQUENCE HPTFVEGDIR NEALMTEILH DHAIDTVIHF AGLKAVGESV QKPLEYYDNN DATA SEQUENCE VNGTLRLISA MRAANVKNFI FSSTATVYGD NPKIPYVESF PTGTPQSPYG DATA SEQUENCE KSKLMVEQIL TDLQKAQPDW SIALLRYFNP VGAHPSGDMG EDPQGIPNNL DATA SEQUENCE MPYIAQVAVG RRDSLAIFGN DYPTEDGTGV RDYIHVMDLA DGHVVAMEKL DATA SEQUENCE ANKPGVHIYN LGAGVGNSVL DVVNAFSKAC GKPVNYHFAP RREGDLPAYW DATA SEQUENCE ADASKADREL NWRVTRTLDE MAQDTWHWQS RHPQGYPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.416 176.300 0.193 0.000 1.140 1 M CA 0.000 55.453 55.300 0.255 0.000 0.988 1 M CB 0.000 32.725 32.600 0.208 0.000 1.302 2 R N 1.425 121.986 120.500 0.102 0.000 2.204 2 R HA 0.588 4.928 4.340 -0.000 0.000 0.341 2 R C -0.890 175.435 176.300 0.042 0.000 1.035 2 R CA -0.465 55.682 56.100 0.077 0.000 0.887 2 R CB 1.522 31.867 30.300 0.074 0.000 1.114 2 R HN 0.484 nan 8.270 nan 0.000 0.473 3 V N 4.653 124.585 119.914 0.030 0.000 2.628 3 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 3 V C -1.122 174.966 176.094 -0.009 0.000 1.045 3 V CA -1.109 61.188 62.300 -0.005 0.000 0.905 3 V CB 1.841 33.638 31.823 -0.042 0.000 0.997 3 V HN 0.584 nan 8.190 nan 0.000 0.436 4 L N 6.824 128.043 121.223 -0.008 0.000 2.265 4 L HA 0.617 4.957 4.340 -0.000 0.000 0.289 4 L C -0.526 176.357 176.870 0.022 0.000 1.033 4 L CA 0.192 55.028 54.840 -0.007 0.000 0.814 4 L CB 1.487 43.548 42.059 0.004 0.000 1.203 4 L HN 0.570 nan 8.230 nan 0.000 0.423 5 V N 4.790 124.730 119.914 0.044 0.000 2.259 5 V HA 0.285 4.405 4.120 -0.000 0.000 0.267 5 V C 0.565 176.749 176.094 0.151 0.000 1.051 5 V CA -0.341 62.026 62.300 0.113 0.000 0.830 5 V CB 0.876 32.789 31.823 0.150 0.000 1.080 5 V HN 0.905 nan 8.190 nan 0.000 0.467 6 T N 1.322 115.983 114.554 0.178 0.000 2.900 6 T HA 0.428 4.778 4.350 -0.000 0.000 0.307 6 T C 1.342 176.196 174.700 0.256 0.000 1.065 6 T CA 0.502 62.727 62.100 0.208 0.000 1.105 6 T CB 1.244 70.287 68.868 0.293 0.000 0.979 6 T HN 1.637 nan 8.240 nan 0.000 0.544 7 G N 1.352 110.269 108.800 0.196 0.000 2.212 7 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.267 7 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.267 7 G C 1.137 176.114 174.900 0.128 0.000 1.002 7 G CA 0.470 45.673 45.100 0.173 0.000 0.729 7 G HN 1.518 nan 8.290 nan 0.000 0.517 8 G N 0.296 109.185 108.800 0.147 0.000 2.479 8 G HA2 0.026 3.986 3.960 -0.000 0.000 0.220 8 G HA3 0.026 3.986 3.960 -0.000 0.000 0.220 8 G C 1.863 176.758 174.900 -0.009 0.000 1.115 8 G CA 1.800 46.947 45.100 0.080 0.000 0.757 8 G HN 1.548 nan 8.290 nan 0.000 0.560 9 S N -0.150 115.566 115.700 0.027 0.000 2.548 9 S HA 0.381 4.850 4.470 -0.000 0.000 0.215 9 S C 1.515 176.066 174.600 -0.082 0.000 0.976 9 S CA 0.230 58.391 58.200 -0.065 0.000 0.908 9 S CB 0.239 63.388 63.200 -0.084 0.000 0.781 9 S HN 0.481 nan 8.310 nan 0.000 0.519 10 G N 0.795 109.574 108.800 -0.036 0.000 2.590 10 G HA2 0.210 4.170 3.960 -0.000 0.000 0.276 10 G HA3 0.210 4.170 3.960 -0.000 0.000 0.276 10 G C 0.396 175.301 174.900 0.007 0.000 1.337 10 G CA -0.037 45.063 45.100 0.000 0.000 1.030 10 G HN 0.212 nan 8.290 nan 0.000 0.534 11 Y N -0.185 120.070 120.300 -0.075 0.000 2.070 11 Y HA -0.104 4.446 4.550 0.000 0.000 0.279 11 Y C 2.596 178.427 175.900 -0.115 0.000 1.134 11 Y CA 1.827 59.897 58.100 -0.051 0.000 1.113 11 Y CB -0.438 38.005 38.460 -0.028 0.000 0.981 11 Y HN 0.264 nan 8.280 nan 0.000 0.487 12 I N -0.135 120.048 120.570 -0.645 0.000 2.406 12 I HA -0.111 4.058 4.170 -0.000 0.000 0.249 12 I C 2.583 178.114 176.117 -0.978 0.000 1.122 12 I CA 1.138 61.877 61.300 -0.937 0.000 1.431 12 I CB -0.935 36.557 38.000 -0.847 0.000 1.087 12 I HN 0.352 nan 8.210 nan 0.000 0.424 13 G N 0.768 108.869 108.800 -1.166 0.000 2.443 13 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 13 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 13 G C 1.796 176.442 174.900 -0.423 0.000 1.131 13 G CA 1.023 45.451 45.100 -1.121 0.000 0.775 13 G HN 0.509 nan 8.290 nan 0.000 0.547 14 S N 0.181 115.706 115.700 -0.291 0.000 2.387 14 S HA -0.076 4.394 4.470 -0.000 0.000 0.226 14 S C 2.005 176.463 174.600 -0.237 0.000 1.026 14 S CA 1.336 59.398 58.200 -0.230 0.000 0.972 14 S CB -0.510 62.544 63.200 -0.244 0.000 0.814 14 S HN 0.480 nan 8.310 nan 0.000 0.477 15 H N 1.483 120.405 119.070 -0.247 0.000 2.403 15 H HA 0.153 4.709 4.556 -0.000 0.000 0.298 15 H C 2.366 177.621 175.328 -0.122 0.000 1.059 15 H CA 1.704 57.664 56.048 -0.148 0.000 1.363 15 H CB -0.753 28.911 29.762 -0.163 0.000 1.410 15 H HN 0.374 nan 8.280 nan 0.000 0.528 16 T N -0.358 114.146 114.554 -0.084 0.000 2.746 16 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 16 T C 2.316 177.029 174.700 0.020 0.000 1.039 16 T CA 1.374 63.463 62.100 -0.019 0.000 1.142 16 T CB -0.624 68.235 68.868 -0.015 0.000 0.866 16 T HN 0.457 nan 8.240 nan 0.000 0.444 17 C N 0.968 120.256 119.300 -0.020 0.000 2.413 17 C HA -0.033 4.427 4.460 -0.000 0.000 0.276 17 C C 2.838 177.821 174.990 -0.012 0.000 1.248 17 C CA 0.149 59.162 59.018 -0.009 0.000 1.742 17 C CB -1.243 26.470 27.740 -0.045 0.000 2.017 17 C HN 0.357 nan 8.230 nan 0.000 0.481 18 V N 0.909 120.800 119.914 -0.039 0.000 2.252 18 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 18 V C 2.635 178.754 176.094 0.043 0.000 1.056 18 V CA 2.008 64.297 62.300 -0.019 0.000 1.022 18 V CB -0.685 31.124 31.823 -0.024 0.000 0.641 18 V HN 0.559 nan 8.190 nan 0.000 0.445 19 Q N -0.651 119.191 119.800 0.069 0.000 2.224 19 Q HA -0.071 4.268 4.340 -0.000 0.000 0.203 19 Q C 2.189 178.254 176.000 0.108 0.000 0.970 19 Q CA 1.310 57.169 55.803 0.093 0.000 0.865 19 Q CB -0.436 28.363 28.738 0.101 0.000 0.922 19 Q HN 0.563 nan 8.270 nan 0.000 0.445 20 L N -0.044 121.240 121.223 0.101 0.000 2.056 20 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 20 L C 2.306 179.295 176.870 0.198 0.000 1.078 20 L CA 0.819 55.747 54.840 0.147 0.000 0.749 20 L CB -0.462 41.644 42.059 0.079 0.000 0.901 20 L HN 0.141 nan 8.230 nan 0.000 0.433 21 L N -1.034 120.254 121.223 0.108 0.000 2.141 21 L HA -0.169 4.170 4.340 -0.000 0.000 0.209 21 L C 2.662 179.571 176.870 0.065 0.000 1.094 21 L CA 0.729 55.614 54.840 0.076 0.000 0.763 21 L CB -0.535 41.545 42.059 0.035 0.000 0.908 21 L HN 0.298 nan 8.230 nan 0.000 0.437 22 Q N -0.107 119.736 119.800 0.073 0.000 2.224 22 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 22 Q C 1.273 177.305 176.000 0.054 0.000 0.970 22 Q CA 1.033 56.872 55.803 0.061 0.000 0.865 22 Q CB -0.271 28.509 28.738 0.070 0.000 0.922 22 Q HN 0.452 nan 8.270 nan 0.000 0.445 23 N N -0.534 118.217 118.700 0.085 0.000 2.314 23 N HA 0.107 4.847 4.740 -0.000 0.000 0.200 23 N C 0.341 175.790 175.510 -0.101 0.000 1.135 23 N CA 0.681 53.761 53.050 0.051 0.000 0.835 23 N CB 0.616 39.208 38.487 0.175 0.000 0.989 23 N HN 0.321 nan 8.380 nan 0.000 0.478 24 G N 0.394 109.161 108.800 -0.055 0.000 2.198 24 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 24 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 24 G C -0.216 174.587 174.900 -0.162 0.000 1.025 24 G CA -0.010 45.032 45.100 -0.096 0.000 0.769 24 G HN 0.448 nan 8.290 nan 0.000 0.507 25 H N 0.357 119.441 119.070 0.023 0.000 2.505 25 H HA 0.279 4.835 4.556 -0.000 0.000 0.355 25 H C -0.247 175.094 175.328 0.021 0.000 1.179 25 H CA -0.127 55.934 56.048 0.022 0.000 1.343 25 H CB 0.894 30.669 29.762 0.022 0.000 1.501 25 H HN 0.195 nan 8.280 nan 0.000 0.569 26 D N 2.141 122.636 120.400 0.159 0.000 2.316 26 D HA 0.150 4.790 4.640 -0.000 0.000 0.245 26 D C -0.220 176.127 176.300 0.078 0.000 1.171 26 D CA -0.197 53.862 54.000 0.098 0.000 0.856 26 D CB 1.350 42.204 40.800 0.089 0.000 1.090 26 D HN 0.095 nan 8.370 nan 0.000 0.476 27 V N 3.566 123.505 119.914 0.041 0.000 2.483 27 V HA 0.446 4.566 4.120 -0.000 0.000 0.295 27 V C 0.341 176.408 176.094 -0.044 0.000 1.035 27 V CA -0.755 61.549 62.300 0.007 0.000 0.896 27 V CB 1.608 33.436 31.823 0.008 0.000 0.986 27 V HN 0.322 nan 8.190 nan 0.000 0.447 28 I N 5.409 125.939 120.570 -0.067 0.000 2.439 28 I HA 0.431 4.600 4.170 -0.000 0.000 0.283 28 I C -0.236 175.829 176.117 -0.086 0.000 1.023 28 I CA 0.011 61.226 61.300 -0.142 0.000 1.100 28 I CB 1.511 39.333 38.000 -0.297 0.000 1.238 28 I HN 0.432 nan 8.210 nan 0.000 0.445 29 I N 6.237 126.783 120.570 -0.041 0.000 2.472 29 I HA 0.321 4.490 4.170 -0.000 0.000 0.290 29 I C -0.539 175.521 176.117 -0.094 0.000 1.016 29 I CA -0.594 60.722 61.300 0.026 0.000 1.348 29 I CB 1.364 39.485 38.000 0.202 0.000 1.417 29 I HN 0.352 nan 8.210 nan 0.000 0.521 30 L N 6.447 127.637 121.223 -0.055 0.000 2.446 30 L HA 0.558 4.898 4.340 -0.000 0.000 0.268 30 L C -1.795 175.059 176.870 -0.026 0.000 0.975 30 L CA 0.039 54.799 54.840 -0.133 0.000 0.848 30 L CB 1.400 43.419 42.059 -0.066 0.000 1.225 30 L HN 0.657 nan 8.230 nan 0.000 0.410 31 D N 2.818 123.177 120.400 -0.068 0.000 2.859 31 D HA 0.240 4.880 4.640 -0.000 0.000 0.223 31 D C 0.231 176.579 176.300 0.080 0.000 1.218 31 D CA -0.211 53.845 54.000 0.094 0.000 0.850 31 D CB 2.030 42.982 40.800 0.253 0.000 1.656 31 D HN 0.767 nan 8.370 nan 0.000 0.484 32 N N 2.901 121.652 118.700 0.085 0.000 2.270 32 N HA 0.068 4.808 4.740 -0.000 0.000 0.198 32 N C 0.457 176.027 175.510 0.100 0.000 1.117 32 N CA -0.188 52.907 53.050 0.076 0.000 0.845 32 N CB 0.200 38.719 38.487 0.053 0.000 0.980 32 N HN 0.393 nan 8.380 nan 0.000 0.486 33 L N 0.435 121.733 121.223 0.126 0.000 3.781 33 L HA -0.300 4.040 4.340 -0.000 0.000 0.426 33 L C 1.348 178.261 176.870 0.072 0.000 1.197 33 L CA 0.025 54.926 54.840 0.102 0.000 0.907 33 L CB -2.641 39.482 42.059 0.107 0.000 1.812 33 L HN 0.658 nan 8.230 nan 0.000 0.956 34 C N -3.646 115.693 119.300 0.065 0.000 2.539 34 C HA 0.187 4.647 4.460 -0.000 0.000 0.268 34 C C 1.577 176.598 174.990 0.053 0.000 1.395 34 C CA 0.788 59.837 59.018 0.052 0.000 1.757 34 C CB -0.491 27.273 27.740 0.039 0.000 1.851 34 C HN 0.777 nan 8.230 nan 0.000 0.545 35 N N 0.490 119.226 118.700 0.060 0.000 2.301 35 N HA 0.166 4.906 4.740 -0.000 0.000 0.247 35 N C -0.473 175.079 175.510 0.069 0.000 1.347 35 N CA 0.577 53.666 53.050 0.065 0.000 0.844 35 N CB 0.794 39.323 38.487 0.070 0.000 1.332 35 N HN 0.756 nan 8.380 nan 0.000 0.494 36 S N -1.541 114.192 115.700 0.055 0.000 2.638 36 S HA 0.629 5.099 4.470 -0.000 0.000 0.274 36 S C -1.136 173.463 174.600 -0.002 0.000 1.157 36 S CA -0.891 57.324 58.200 0.025 0.000 0.826 36 S CB 2.357 65.558 63.200 0.002 0.000 1.139 36 S HN 0.045 nan 8.310 nan 0.000 0.474 37 K N -0.113 120.245 120.400 -0.071 0.000 2.385 37 K HA 0.505 4.825 4.320 -0.000 0.000 0.248 37 K C 0.550 177.020 176.600 -0.217 0.000 0.955 37 K CA -1.003 55.228 56.287 -0.094 0.000 0.816 37 K CB 1.951 34.423 32.500 -0.046 0.000 1.250 37 K HN 0.539 nan 8.250 nan 0.000 0.434 38 R N 0.306 120.679 120.500 -0.212 0.000 2.105 38 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 38 R C 1.873 177.994 176.300 -0.299 0.000 1.135 38 R CA 1.996 57.894 56.100 -0.337 0.000 0.967 38 R CB -0.248 29.891 30.300 -0.269 0.000 0.861 38 R HN 0.741 nan 8.270 nan 0.000 0.442 39 S N 0.097 115.679 115.700 -0.197 0.000 2.504 39 S HA -0.160 4.310 4.470 -0.000 0.000 0.257 39 S C 1.859 176.306 174.600 -0.254 0.000 0.986 39 S CA 1.334 59.448 58.200 -0.143 0.000 0.965 39 S CB -0.390 62.803 63.200 -0.013 0.000 0.744 39 S HN 0.202 nan 8.310 nan 0.000 0.523 40 V N 1.182 120.822 119.914 -0.457 0.000 2.725 40 V HA 0.108 4.228 4.120 -0.000 0.000 0.247 40 V C 2.035 177.909 176.094 -0.365 0.000 1.058 40 V CA 0.861 62.800 62.300 -0.602 0.000 1.080 40 V CB -0.447 30.812 31.823 -0.940 0.000 0.713 40 V HN 0.574 nan 8.190 nan 0.000 0.465 41 L N 0.962 121.979 121.223 -0.343 0.000 2.064 41 L HA -0.173 4.167 4.340 -0.000 0.000 0.216 41 L C -0.004 176.764 176.870 -0.170 0.000 1.077 41 L CA 2.159 56.835 54.840 -0.274 0.000 0.766 41 L CB -2.335 39.519 42.059 -0.342 0.000 0.890 41 L HN 0.360 nan 8.230 nan 0.000 0.435 42 P HA -0.096 nan 4.420 nan 0.000 0.216 42 P C 1.954 179.209 177.300 -0.076 0.000 1.153 42 P CA 1.139 64.197 63.100 -0.071 0.000 0.848 42 P CB -0.067 31.605 31.700 -0.046 0.000 0.787 43 V N -0.061 119.791 119.914 -0.103 0.000 2.295 43 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 43 V C 2.502 178.500 176.094 -0.159 0.000 1.049 43 V CA 1.595 63.828 62.300 -0.113 0.000 1.024 43 V CB -1.405 30.358 31.823 -0.099 0.000 0.648 43 V HN 0.006 nan 8.190 nan 0.000 0.447 44 I N 0.184 120.642 120.570 -0.187 0.000 2.194 44 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 44 I C 2.675 178.718 176.117 -0.124 0.000 1.093 44 I CA 2.185 63.375 61.300 -0.184 0.000 1.355 44 I CB -0.262 37.624 38.000 -0.191 0.000 1.046 44 I HN 0.467 nan 8.210 nan 0.000 0.413 45 E N 1.017 121.163 120.200 -0.091 0.000 2.012 45 E HA -0.318 4.032 4.350 -0.000 0.000 0.197 45 E C 2.354 178.938 176.600 -0.027 0.000 1.007 45 E CA 1.696 58.075 56.400 -0.034 0.000 0.816 45 E CB -0.131 29.586 29.700 0.027 0.000 0.762 45 E HN 0.240 nan 8.360 nan 0.000 0.451 46 R N 0.141 120.618 120.500 -0.037 0.000 2.097 46 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 46 R C 2.573 178.848 176.300 -0.042 0.000 1.135 46 R CA 2.046 58.127 56.100 -0.031 0.000 0.934 46 R CB -0.452 29.825 30.300 -0.037 0.000 0.846 46 R HN 0.290 nan 8.270 nan 0.000 0.431 47 L N -0.618 120.546 121.223 -0.098 0.000 2.131 47 L HA -0.076 4.263 4.340 -0.000 0.000 0.210 47 L C 2.456 179.298 176.870 -0.047 0.000 1.092 47 L CA 1.294 56.061 54.840 -0.121 0.000 0.759 47 L CB -0.578 41.276 42.059 -0.343 0.000 0.903 47 L HN 0.528 nan 8.230 nan 0.000 0.435 48 G N -1.053 107.718 108.800 -0.048 0.000 2.511 48 G HA2 0.083 4.043 3.960 -0.000 0.000 0.217 48 G HA3 0.083 4.043 3.960 -0.000 0.000 0.217 48 G C 1.281 176.189 174.900 0.013 0.000 1.133 48 G CA 0.552 45.646 45.100 -0.011 0.000 0.792 48 G HN 0.516 nan 8.290 nan 0.000 0.539 49 G N -0.810 107.996 108.800 0.010 0.000 2.160 49 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.251 49 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.251 49 G C 0.164 175.082 174.900 0.031 0.000 1.008 49 G CA 0.833 45.946 45.100 0.022 0.000 0.724 49 G HN 0.672 nan 8.290 nan 0.000 0.514 50 K N -1.428 118.994 120.400 0.036 0.000 2.642 50 K HA 0.282 4.602 4.320 -0.000 0.000 0.290 50 K C -1.415 175.231 176.600 0.077 0.000 1.006 50 K CA -0.861 55.461 56.287 0.059 0.000 0.869 50 K CB 1.331 33.858 32.500 0.044 0.000 1.499 50 K HN 0.257 nan 8.250 nan 0.000 0.403 51 H N 2.830 121.909 119.070 0.015 0.000 2.594 51 H HA 0.384 4.940 4.556 -0.000 0.000 0.304 51 H C -2.317 173.028 175.328 0.030 0.000 1.068 51 H CA -1.361 54.697 56.048 0.017 0.000 1.308 51 H CB 0.914 30.689 29.762 0.021 0.000 1.409 51 H HN 0.127 nan 8.280 nan 0.000 0.460 52 P HA 0.218 nan 4.420 nan 0.000 0.290 52 P C -0.658 176.303 177.300 -0.565 0.000 1.275 52 P CA -0.766 62.112 63.100 -0.370 0.000 0.841 52 P CB 1.718 33.302 31.700 -0.193 0.000 1.042 53 T N 2.696 117.105 114.554 -0.242 0.000 2.856 53 T HA 0.405 4.755 4.350 -0.000 0.000 0.292 53 T C -0.631 174.072 174.700 0.004 0.000 0.980 53 T CA 0.260 62.316 62.100 -0.075 0.000 1.091 53 T CB -0.162 68.703 68.868 -0.004 0.000 0.936 53 T HN 0.253 nan 8.240 nan 0.000 0.503 54 F N 3.874 123.780 119.950 -0.073 0.000 2.532 54 F HA 0.698 5.225 4.527 -0.000 0.000 0.321 54 F C -1.201 174.591 175.800 -0.014 0.000 1.089 54 F CA -0.958 57.010 58.000 -0.053 0.000 0.926 54 F CB 1.293 40.269 39.000 -0.040 0.000 1.168 54 F HN 0.271 nan 8.300 nan 0.000 0.459 55 V N 5.072 124.391 119.914 -0.992 0.000 2.623 55 V HA 0.276 4.396 4.120 -0.000 0.000 0.304 55 V C -0.816 174.656 176.094 -1.037 0.000 1.054 55 V CA -0.935 60.944 62.300 -0.701 0.000 0.882 55 V CB 1.730 33.351 31.823 -0.335 0.000 1.002 55 V HN 0.772 nan 8.190 nan 0.000 0.424 56 E N 2.905 122.711 120.200 -0.656 0.000 2.167 56 E HA 0.670 5.019 4.350 -0.000 0.000 0.284 56 E C 0.024 176.523 176.600 -0.168 0.000 1.016 56 E CA 0.048 56.231 56.400 -0.362 0.000 0.817 56 E CB 1.436 31.139 29.700 0.005 0.000 1.080 56 E HN 0.945 nan 8.360 nan 0.000 0.397 57 G N 3.255 111.982 108.800 -0.121 0.000 2.488 57 G HA2 0.128 4.088 3.960 -0.000 0.000 0.301 57 G HA3 0.128 4.088 3.960 -0.000 0.000 0.301 57 G C -1.728 173.161 174.900 -0.017 0.000 1.339 57 G CA -0.642 44.425 45.100 -0.056 0.000 0.803 57 G HN 0.496 nan 8.290 nan 0.000 0.482 58 D N -0.102 120.298 120.400 0.001 0.000 2.498 58 D HA 0.311 4.951 4.640 -0.000 0.000 0.247 58 D C 1.873 178.191 176.300 0.029 0.000 1.070 58 D CA -0.629 53.384 54.000 0.023 0.000 0.842 58 D CB 1.976 42.791 40.800 0.024 0.000 1.361 58 D HN 0.433 nan 8.370 nan 0.000 0.484 59 I N 0.907 121.511 120.570 0.055 0.000 2.567 59 I HA -0.156 4.014 4.170 -0.000 0.000 0.257 59 I C 1.603 177.741 176.117 0.035 0.000 1.184 59 I CA 0.690 62.026 61.300 0.061 0.000 1.451 59 I CB -0.100 37.972 38.000 0.120 0.000 1.089 59 I HN 0.094 nan 8.210 nan 0.000 0.441 60 R N 1.271 121.791 120.500 0.034 0.000 2.307 60 R HA 0.033 4.373 4.340 -0.000 0.000 0.199 60 R C 0.766 177.072 176.300 0.011 0.000 1.000 60 R CA 0.183 56.295 56.100 0.021 0.000 1.023 60 R CB -0.419 29.896 30.300 0.024 0.000 0.908 60 R HN 0.312 nan 8.270 nan 0.000 0.473 61 N N 1.789 120.496 118.700 0.011 0.000 2.968 61 N HA -0.054 4.686 4.740 -0.000 0.000 0.271 61 N C 0.474 175.985 175.510 0.002 0.000 1.174 61 N CA 0.183 53.237 53.050 0.007 0.000 1.096 61 N CB 0.416 38.908 38.487 0.008 0.000 1.403 61 N HN 0.191 nan 8.380 nan 0.000 0.522 62 E N 2.169 122.367 120.200 -0.003 0.000 2.113 62 E HA -0.312 4.038 4.350 -0.000 0.000 0.210 62 E C 1.305 177.905 176.600 -0.001 0.000 1.040 62 E CA 1.937 58.332 56.400 -0.008 0.000 0.847 62 E CB 0.083 29.774 29.700 -0.014 0.000 0.755 62 E HN 0.669 nan 8.360 nan 0.000 0.459 63 A N 0.376 123.201 122.820 0.007 0.000 1.969 63 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 63 A C 2.069 179.667 177.584 0.023 0.000 1.169 63 A CA 1.271 53.319 52.037 0.018 0.000 0.635 63 A CB -0.474 18.537 19.000 0.018 0.000 0.810 63 A HN 0.365 nan 8.150 nan 0.000 0.445 64 L N -1.365 119.867 121.223 0.016 0.000 2.044 64 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 64 L C 2.274 179.155 176.870 0.018 0.000 1.075 64 L CA 1.832 56.682 54.840 0.017 0.000 0.747 64 L CB -0.493 41.569 42.059 0.007 0.000 0.903 64 L HN 0.235 nan 8.230 nan 0.000 0.435 65 M N -0.477 119.127 119.600 0.007 0.000 2.065 65 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 65 M C 2.245 178.542 176.300 -0.007 0.000 1.069 65 M CA 2.290 57.590 55.300 -0.000 0.000 1.110 65 M CB -1.829 30.766 32.600 -0.008 0.000 1.328 65 M HN 0.288 nan 8.290 nan 0.000 0.405 66 T N -0.300 114.246 114.554 -0.013 0.000 2.897 66 T HA -0.173 4.177 4.350 -0.000 0.000 0.271 66 T C 1.827 176.538 174.700 0.019 0.000 1.084 66 T CA 1.326 63.402 62.100 -0.039 0.000 1.123 66 T CB -0.153 68.710 68.868 -0.008 0.000 0.865 66 T HN 0.462 nan 8.240 nan 0.000 0.496 67 E N 0.157 120.396 120.200 0.066 0.000 2.122 67 E HA 0.072 4.422 4.350 -0.000 0.000 0.190 67 E C 2.154 178.827 176.600 0.121 0.000 0.977 67 E CA 0.311 56.781 56.400 0.116 0.000 0.820 67 E CB -0.034 29.715 29.700 0.081 0.000 0.770 67 E HN 0.457 nan 8.360 nan 0.000 0.462 68 I N 1.133 121.762 120.570 0.097 0.000 2.226 68 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 68 I C 2.272 178.490 176.117 0.169 0.000 1.100 68 I CA 0.896 62.291 61.300 0.158 0.000 1.374 68 I CB -0.093 37.952 38.000 0.075 0.000 1.057 68 I HN 0.158 nan 8.210 nan 0.000 0.413 69 L N -0.470 120.787 121.223 0.058 0.000 2.017 69 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 69 L C 2.517 179.415 176.870 0.048 0.000 1.073 69 L CA 1.646 56.493 54.840 0.012 0.000 0.745 69 L CB -0.909 41.091 42.059 -0.099 0.000 0.894 69 L HN 0.294 nan 8.230 nan 0.000 0.432 70 H N -0.527 118.570 119.070 0.045 0.000 2.270 70 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 70 H C 2.026 177.360 175.328 0.011 0.000 1.077 70 H CA 1.365 57.426 56.048 0.022 0.000 1.294 70 H CB 0.087 29.855 29.762 0.009 0.000 1.371 70 H HN 0.237 nan 8.280 nan 0.000 0.491 71 D N -0.112 120.374 120.400 0.143 0.000 2.170 71 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 71 D C 1.358 177.562 176.300 -0.160 0.000 1.004 71 D CA 1.473 55.450 54.000 -0.039 0.000 0.860 71 D CB -0.238 40.499 40.800 -0.105 0.000 0.931 71 D HN 0.586 nan 8.370 nan 0.000 0.448 72 H N -0.906 118.193 119.070 0.048 0.000 2.549 72 H HA 0.468 5.024 4.556 -0.000 0.000 0.279 72 H C 0.509 175.858 175.328 0.035 0.000 1.018 72 H CA 0.469 56.539 56.048 0.037 0.000 1.175 72 H CB 0.435 30.214 29.762 0.028 0.000 1.485 72 H HN 0.024 nan 8.280 nan 0.000 0.543 73 A N 1.616 124.508 122.820 0.120 0.000 2.610 73 A HA -0.194 4.125 4.320 -0.000 0.000 0.299 73 A C 0.425 178.054 177.584 0.074 0.000 1.487 73 A CA 0.120 52.207 52.037 0.084 0.000 0.743 73 A CB -2.426 16.615 19.000 0.067 0.000 1.070 73 A HN 0.296 nan 8.150 nan 0.000 0.439 74 I N 0.681 121.290 120.570 0.065 0.000 2.618 74 I HA 0.046 4.216 4.170 -0.000 0.000 0.284 74 I C 1.065 177.181 176.117 -0.002 0.000 1.146 74 I CA 0.363 61.683 61.300 0.033 0.000 1.425 74 I CB 0.374 38.387 38.000 0.022 0.000 1.383 74 I HN 0.416 nan 8.210 nan 0.000 0.562 75 D N 2.965 123.364 120.400 -0.001 0.000 2.262 75 D HA 0.004 4.644 4.640 -0.000 0.000 0.212 75 D C 0.951 177.220 176.300 -0.053 0.000 0.964 75 D CA 1.079 55.066 54.000 -0.022 0.000 0.875 75 D CB 0.725 41.528 40.800 0.005 0.000 0.996 75 D HN 0.627 nan 8.370 nan 0.000 0.497 76 T N -0.586 113.945 114.554 -0.038 0.000 2.853 76 T HA 0.495 4.845 4.350 -0.000 0.000 0.311 76 T C -1.826 172.863 174.700 -0.019 0.000 1.307 76 T CA -0.638 61.437 62.100 -0.042 0.000 1.019 76 T CB 1.708 70.549 68.868 -0.046 0.000 1.264 76 T HN -0.275 nan 8.240 nan 0.000 0.497 77 V N 4.001 123.922 119.914 0.012 0.000 2.588 77 V HA 0.573 4.693 4.120 -0.000 0.000 0.304 77 V C -0.427 175.584 176.094 -0.138 0.000 1.042 77 V CA -0.792 61.519 62.300 0.018 0.000 0.877 77 V CB 1.673 33.606 31.823 0.183 0.000 0.996 77 V HN 0.820 nan 8.190 nan 0.000 0.425 78 I N 4.209 124.688 120.570 -0.153 0.000 2.328 78 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 78 I C -0.379 175.568 176.117 -0.284 0.000 1.012 78 I CA -0.499 60.615 61.300 -0.310 0.000 1.195 78 I CB 0.855 38.691 38.000 -0.275 0.000 1.350 78 I HN 0.658 nan 8.210 nan 0.000 0.464 79 H N 6.900 125.651 119.070 -0.531 0.000 2.741 79 H HA 0.327 4.882 4.556 -0.000 0.000 0.261 79 H C -0.240 175.007 175.328 -0.136 0.000 1.365 79 H CA -0.743 55.169 56.048 -0.225 0.000 1.266 79 H CB 0.154 29.818 29.762 -0.162 0.000 1.485 79 H HN 0.450 nan 8.280 nan 0.000 0.529 80 F N 1.967 121.830 119.950 -0.144 0.000 2.754 80 F HA 0.320 4.847 4.527 -0.000 0.000 0.297 80 F C 1.674 177.376 175.800 -0.165 0.000 1.122 80 F CA 0.361 58.266 58.000 -0.159 0.000 1.400 80 F CB -0.144 38.821 39.000 -0.058 0.000 1.117 80 F HN 0.515 nan 8.300 nan 0.000 0.587 81 A N 0.826 123.672 122.820 0.043 0.000 2.520 81 A HA 0.536 4.856 4.320 -0.000 0.000 0.245 81 A C 0.742 178.366 177.584 0.066 0.000 1.072 81 A CA 0.905 53.002 52.037 0.100 0.000 0.761 81 A CB -0.663 18.461 19.000 0.207 0.000 1.004 81 A HN 0.507 nan 8.150 nan 0.000 0.499 82 G N 0.363 109.218 108.800 0.093 0.000 2.327 82 G HA2 0.432 4.392 3.960 -0.000 0.000 0.291 82 G HA3 0.432 4.392 3.960 -0.000 0.000 0.291 82 G C -1.411 173.523 174.900 0.057 0.000 1.290 82 G CA -0.903 44.248 45.100 0.085 0.000 0.857 82 G HN 0.843 nan 8.290 nan 0.000 0.520 83 L N 0.089 121.311 121.223 -0.002 0.000 2.334 83 L HA 0.669 5.009 4.340 -0.000 0.000 0.276 83 L C 0.521 177.580 176.870 0.315 0.000 1.014 83 L CA -0.872 53.916 54.840 -0.086 0.000 0.815 83 L CB 2.169 43.747 42.059 -0.800 0.000 1.268 83 L HN 0.888 nan 8.230 nan 0.000 0.428 84 K N 0.531 121.128 120.400 0.328 0.000 2.665 84 K HA 0.452 4.772 4.320 -0.000 0.000 0.194 84 K C -0.300 176.172 176.600 -0.213 0.000 1.135 84 K CA -0.388 55.923 56.287 0.040 0.000 1.089 84 K CB 1.078 33.592 32.500 0.023 0.000 0.817 84 K HN 0.433 nan 8.250 nan 0.000 0.506 85 A N 1.505 124.380 122.820 0.092 0.000 2.415 85 A HA 0.368 4.688 4.320 -0.000 0.000 0.309 85 A C 1.308 178.735 177.584 -0.262 0.000 1.356 85 A CA -0.654 51.353 52.037 -0.050 0.000 0.998 85 A CB 0.140 19.185 19.000 0.074 0.000 1.145 85 A HN 0.101 nan 8.150 nan 0.000 0.545 86 V N 4.026 123.747 119.914 -0.320 0.000 2.220 86 V HA -0.324 3.796 4.120 -0.000 0.000 0.250 86 V C 2.882 178.844 176.094 -0.220 0.000 1.056 86 V CA 2.824 64.955 62.300 -0.281 0.000 1.016 86 V CB -1.511 30.217 31.823 -0.157 0.000 0.639 86 V HN 0.925 nan 8.190 nan 0.000 0.446 87 G N 0.539 109.263 108.800 -0.125 0.000 2.513 87 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 87 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 87 G C 1.356 176.193 174.900 -0.106 0.000 1.160 87 G CA 1.227 46.274 45.100 -0.089 0.000 0.767 87 G HN 0.744 nan 8.290 nan 0.000 0.571 88 E N 0.989 121.128 120.200 -0.102 0.000 2.204 88 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 88 E C 2.574 179.066 176.600 -0.181 0.000 0.989 88 E CA 1.277 57.642 56.400 -0.059 0.000 0.824 88 E CB -0.407 29.339 29.700 0.076 0.000 0.756 88 E HN 0.582 nan 8.360 nan 0.000 0.477 89 S N 1.054 116.431 115.700 -0.539 0.000 2.442 89 S HA -0.082 4.387 4.470 -0.000 0.000 0.236 89 S C 2.049 176.460 174.600 -0.315 0.000 1.007 89 S CA 0.838 58.529 58.200 -0.848 0.000 0.965 89 S CB -0.259 62.162 63.200 -1.299 0.000 0.773 89 S HN 0.168 nan 8.310 nan 0.000 0.504 90 V N 1.165 120.967 119.914 -0.187 0.000 2.788 90 V HA 0.007 4.127 4.120 -0.000 0.000 0.251 90 V C 2.691 178.766 176.094 -0.031 0.000 1.068 90 V CA 1.101 63.353 62.300 -0.080 0.000 1.090 90 V CB -0.520 31.269 31.823 -0.055 0.000 0.710 90 V HN 0.460 nan 8.190 nan 0.000 0.467 91 Q N 0.843 120.626 119.800 -0.027 0.000 2.204 91 Q HA 0.071 4.411 4.340 -0.000 0.000 0.198 91 Q C 0.767 176.793 176.000 0.043 0.000 0.946 91 Q CA 0.786 56.597 55.803 0.013 0.000 0.859 91 Q CB 0.083 28.833 28.738 0.020 0.000 0.946 91 Q HN 0.573 nan 8.270 nan 0.000 0.474 92 K N 1.118 121.555 120.400 0.061 0.000 2.682 92 K HA 0.246 4.566 4.320 -0.000 0.000 0.189 92 K C -2.140 174.565 176.600 0.175 0.000 1.062 92 K CA -1.490 54.873 56.287 0.126 0.000 0.997 92 K CB 1.498 34.097 32.500 0.166 0.000 1.405 92 K HN -0.149 nan 8.250 nan 0.000 0.588 93 P HA -0.221 nan 4.420 nan 0.000 0.212 93 P C 1.421 178.878 177.300 0.262 0.000 1.178 93 P CA 1.031 64.223 63.100 0.154 0.000 0.915 93 P CB 0.196 32.040 31.700 0.240 0.000 0.788 94 L N -0.051 121.335 121.223 0.272 0.000 2.085 94 L HA -0.249 4.091 4.340 -0.000 0.000 0.218 94 L C 2.585 179.585 176.870 0.217 0.000 1.080 94 L CA 2.561 57.554 54.840 0.256 0.000 0.776 94 L CB -1.102 41.052 42.059 0.158 0.000 0.891 94 L HN 0.237 nan 8.230 nan 0.000 0.437 95 E N -1.446 118.867 120.200 0.188 0.000 2.358 95 E HA -0.199 4.150 4.350 -0.000 0.000 0.195 95 E C 1.921 178.530 176.600 0.014 0.000 1.010 95 E CA 0.694 57.153 56.400 0.099 0.000 0.856 95 E CB -0.103 29.648 29.700 0.085 0.000 0.795 95 E HN 0.461 nan 8.360 nan 0.000 0.504 96 Y N -0.548 119.753 120.300 0.002 0.000 2.301 96 Y HA -0.007 4.543 4.550 -0.000 0.000 0.295 96 Y C 1.482 177.336 175.900 -0.076 0.000 1.119 96 Y CA 1.007 59.066 58.100 -0.068 0.000 1.162 96 Y CB -0.190 38.172 38.460 -0.164 0.000 1.046 96 Y HN 0.045 nan 8.280 nan 0.000 0.538 97 Y N -0.067 120.350 120.300 0.195 0.000 2.256 97 Y HA -0.254 4.296 4.550 -0.000 0.000 0.288 97 Y C 2.198 178.137 175.900 0.064 0.000 1.155 97 Y CA 1.603 59.768 58.100 0.108 0.000 1.203 97 Y CB -0.668 37.839 38.460 0.078 0.000 0.980 97 Y HN 0.171 nan 8.280 nan 0.000 0.530 98 D N -0.543 119.970 120.400 0.189 0.000 2.091 98 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 98 D C 1.780 178.120 176.300 0.067 0.000 0.980 98 D CA 1.457 55.520 54.000 0.106 0.000 0.831 98 D CB -0.210 40.636 40.800 0.077 0.000 0.987 98 D HN 0.194 nan 8.370 nan 0.000 0.460 99 N N -0.345 118.371 118.700 0.027 0.000 2.270 99 N HA -0.073 4.667 4.740 -0.000 0.000 0.181 99 N C 1.194 176.749 175.510 0.075 0.000 1.016 99 N CA 0.651 53.713 53.050 0.020 0.000 0.870 99 N CB -0.028 38.422 38.487 -0.062 0.000 0.979 99 N HN 0.216 nan 8.380 nan 0.000 0.431 100 N N 0.574 119.326 118.700 0.086 0.000 2.245 100 N HA -0.010 4.730 4.740 -0.000 0.000 0.185 100 N C 2.061 177.659 175.510 0.147 0.000 1.036 100 N CA 0.558 53.697 53.050 0.147 0.000 0.857 100 N CB -0.651 37.914 38.487 0.131 0.000 1.015 100 N HN -0.079 nan 8.380 nan 0.000 0.436 101 V N 1.918 121.914 119.914 0.138 0.000 2.221 101 V HA -0.190 3.930 4.120 -0.000 0.000 0.242 101 V C 2.130 178.256 176.094 0.052 0.000 1.041 101 V CA 1.988 64.348 62.300 0.101 0.000 0.995 101 V CB -0.921 30.991 31.823 0.147 0.000 0.635 101 V HN 0.335 nan 8.190 nan 0.000 0.448 102 N N 0.917 119.656 118.700 0.064 0.000 2.120 102 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 102 N C 1.849 177.372 175.510 0.021 0.000 1.024 102 N CA 1.783 54.849 53.050 0.027 0.000 0.852 102 N CB -0.617 37.886 38.487 0.027 0.000 1.003 102 N HN 0.392 nan 8.380 nan 0.000 0.424 103 G N -0.822 108.012 108.800 0.056 0.000 2.491 103 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 103 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 103 G C 1.523 176.445 174.900 0.036 0.000 1.180 103 G CA 1.596 46.737 45.100 0.068 0.000 0.774 103 G HN 0.392 nan 8.290 nan 0.000 0.562 104 T N 1.109 115.698 114.554 0.058 0.000 2.652 104 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 104 T C 2.243 176.839 174.700 -0.174 0.000 1.039 104 T CA 1.363 63.425 62.100 -0.064 0.000 1.153 104 T CB -0.349 68.500 68.868 -0.031 0.000 0.863 104 T HN 0.143 nan 8.240 nan 0.000 0.428 105 L N 1.386 122.528 121.223 -0.135 0.000 2.127 105 L HA -0.089 4.250 4.340 -0.000 0.000 0.211 105 L C 2.374 179.166 176.870 -0.131 0.000 1.089 105 L CA 1.654 56.401 54.840 -0.155 0.000 0.757 105 L CB -0.409 41.585 42.059 -0.108 0.000 0.899 105 L HN 0.103 nan 8.230 nan 0.000 0.434 106 R N -1.013 119.434 120.500 -0.088 0.000 2.073 106 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 106 R C 2.168 178.419 176.300 -0.081 0.000 1.120 106 R CA 1.331 57.391 56.100 -0.067 0.000 0.967 106 R CB -1.050 29.230 30.300 -0.033 0.000 0.862 106 R HN 0.325 nan 8.270 nan 0.000 0.436 107 L N 2.228 123.390 121.223 -0.103 0.000 2.012 107 L HA -0.146 4.193 4.340 -0.000 0.000 0.210 107 L C 2.298 179.089 176.870 -0.131 0.000 1.073 107 L CA 1.606 56.379 54.840 -0.111 0.000 0.748 107 L CB -0.486 41.463 42.059 -0.182 0.000 0.891 107 L HN 0.222 nan 8.230 nan 0.000 0.431 108 I N -4.353 116.081 120.570 -0.227 0.000 2.546 108 I HA -0.096 4.073 4.170 -0.000 0.000 0.255 108 I C 2.198 178.235 176.117 -0.132 0.000 1.163 108 I CA 1.218 62.369 61.300 -0.248 0.000 1.457 108 I CB -0.671 37.021 38.000 -0.515 0.000 1.092 108 I HN 0.053 nan 8.210 nan 0.000 0.434 109 S N 1.735 117.353 115.700 -0.138 0.000 2.356 109 S HA -0.073 4.397 4.470 -0.000 0.000 0.223 109 S C 2.337 176.909 174.600 -0.046 0.000 1.032 109 S CA 1.489 59.631 58.200 -0.096 0.000 1.005 109 S CB -0.484 62.662 63.200 -0.090 0.000 0.867 109 S HN 0.682 nan 8.310 nan 0.000 0.449 110 A N 1.390 124.183 122.820 -0.044 0.000 1.902 110 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 110 A C 2.148 179.710 177.584 -0.037 0.000 1.181 110 A CA 1.531 53.544 52.037 -0.039 0.000 0.623 110 A CB -0.676 18.298 19.000 -0.042 0.000 0.818 110 A HN 0.443 nan 8.150 nan 0.000 0.443 111 M N -0.872 118.730 119.600 0.004 0.000 2.089 111 M HA -0.231 4.249 4.480 -0.000 0.000 0.257 111 M C 2.330 178.680 176.300 0.083 0.000 1.071 111 M CA 1.666 56.990 55.300 0.039 0.000 1.096 111 M CB -0.326 32.361 32.600 0.145 0.000 1.330 111 M HN 0.266 nan 8.290 nan 0.000 0.403 112 R N -0.173 120.433 120.500 0.177 0.000 2.105 112 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 112 R C 2.183 178.524 176.300 0.068 0.000 1.135 112 R CA 1.707 57.912 56.100 0.174 0.000 0.967 112 R CB -0.998 29.353 30.300 0.085 0.000 0.861 112 R HN 0.484 nan 8.270 nan 0.000 0.442 113 A N 0.788 123.616 122.820 0.014 0.000 1.897 113 A HA 0.052 4.372 4.320 -0.000 0.000 0.215 113 A C 2.066 179.630 177.584 -0.034 0.000 1.181 113 A CA 1.391 53.432 52.037 0.007 0.000 0.620 113 A CB -0.264 18.741 19.000 0.008 0.000 0.821 113 A HN 0.307 nan 8.150 nan 0.000 0.443 114 A N -0.630 122.071 122.820 -0.198 0.000 2.278 114 A HA 0.224 4.544 4.320 -0.000 0.000 0.212 114 A C 0.549 178.049 177.584 -0.141 0.000 1.213 114 A CA 0.324 52.096 52.037 -0.441 0.000 0.840 114 A CB -0.564 17.989 19.000 -0.744 0.000 0.866 114 A HN 0.546 nan 8.150 nan 0.000 0.489 115 N N -0.796 117.875 118.700 -0.048 0.000 2.758 115 N HA -0.124 4.616 4.740 -0.000 0.000 0.248 115 N C -0.609 174.831 175.510 -0.116 0.000 1.076 115 N CA 0.985 54.015 53.050 -0.033 0.000 0.696 115 N CB -1.601 36.895 38.487 0.014 0.000 0.979 115 N HN 0.258 nan 8.380 nan 0.000 0.550 116 V N 0.702 120.508 119.914 -0.179 0.000 2.398 116 V HA 0.329 4.449 4.120 -0.000 0.000 0.286 116 V C 1.074 176.759 176.094 -0.682 0.000 1.026 116 V CA -0.249 61.875 62.300 -0.294 0.000 0.868 116 V CB 1.823 33.529 31.823 -0.196 0.000 0.982 116 V HN 0.366 nan 8.190 nan 0.000 0.443 117 K N 1.542 121.461 120.400 -0.802 0.000 2.644 117 K HA 0.385 4.705 4.320 -0.000 0.000 0.198 117 K C -0.286 175.733 176.600 -0.969 0.000 1.113 117 K CA -0.496 54.849 56.287 -1.570 0.000 1.073 117 K CB 0.504 32.285 32.500 -1.197 0.000 0.811 117 K HN 0.456 nan 8.250 nan 0.000 0.508 118 N N 1.403 119.796 118.700 -0.513 0.000 2.407 118 N HA 0.416 5.156 4.740 -0.000 0.000 0.277 118 N C -1.940 173.586 175.510 0.025 0.000 0.995 118 N CA -0.310 52.646 53.050 -0.156 0.000 0.903 118 N CB 1.336 39.766 38.487 -0.094 0.000 1.218 118 N HN 0.177 nan 8.380 nan 0.000 0.487 119 F N 1.960 121.899 119.950 -0.018 0.000 2.619 119 F HA 0.590 5.117 4.527 -0.000 0.000 0.308 119 F C -1.375 174.491 175.800 0.109 0.000 1.097 119 F CA -0.829 57.214 58.000 0.071 0.000 0.953 119 F CB 1.455 40.585 39.000 0.217 0.000 1.287 119 F HN 0.265 nan 8.300 nan 0.000 0.446 120 I N 6.033 126.375 120.570 -0.380 0.000 2.439 120 I HA 0.274 4.444 4.170 -0.000 0.000 0.285 120 I C -1.501 174.310 176.117 -0.510 0.000 1.021 120 I CA -0.725 60.389 61.300 -0.310 0.000 1.091 120 I CB 1.664 39.520 38.000 -0.240 0.000 1.242 120 I HN 0.383 nan 8.210 nan 0.000 0.439 121 F N 4.719 124.442 119.950 -0.379 0.000 2.443 121 F HA 0.433 4.960 4.527 -0.000 0.000 0.335 121 F C 0.403 176.069 175.800 -0.223 0.000 1.104 121 F CA -0.826 57.026 58.000 -0.248 0.000 1.013 121 F CB 1.851 40.879 39.000 0.047 0.000 1.136 121 F HN 0.262 nan 8.300 nan 0.000 0.470 122 S N 4.137 119.250 115.700 -0.979 0.000 2.681 122 S HA 0.252 4.722 4.470 -0.000 0.000 0.313 122 S C 0.151 173.853 174.600 -1.497 0.000 1.137 122 S CA -0.153 57.432 58.200 -1.025 0.000 1.045 122 S CB 0.065 62.960 63.200 -0.508 0.000 1.208 122 S HN 0.682 nan 8.310 nan 0.000 0.523 123 S N 2.540 117.527 115.700 -1.188 0.000 2.718 123 S HA 0.772 5.242 4.470 -0.000 0.000 0.292 123 S C 0.143 174.384 174.600 -0.597 0.000 1.125 123 S CA -0.460 57.260 58.200 -0.800 0.000 1.013 123 S CB 0.933 63.889 63.200 -0.406 0.000 1.192 123 S HN 0.609 nan 8.310 nan 0.000 0.535 124 T N 0.566 114.914 114.554 -0.343 0.000 2.865 124 T HA 0.641 4.990 4.350 -0.000 0.000 0.294 124 T C 0.684 175.261 174.700 -0.205 0.000 1.119 124 T CA -0.173 61.802 62.100 -0.208 0.000 1.007 124 T CB 1.297 70.105 68.868 -0.101 0.000 1.225 124 T HN 0.619 nan 8.240 nan 0.000 0.515 125 A N 0.278 122.948 122.820 -0.250 0.000 2.067 125 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 125 A C 2.212 179.715 177.584 -0.136 0.000 1.156 125 A CA 1.728 53.563 52.037 -0.337 0.000 0.683 125 A CB -0.985 17.455 19.000 -0.933 0.000 0.808 125 A HN 0.813 nan 8.150 nan 0.000 0.455 126 T N 0.107 114.590 114.554 -0.118 0.000 2.929 126 T HA -0.115 4.235 4.350 -0.000 0.000 0.271 126 T C 1.793 176.403 174.700 -0.150 0.000 1.085 126 T CA 1.889 63.933 62.100 -0.092 0.000 1.125 126 T CB -0.837 68.042 68.868 0.017 0.000 0.874 126 T HN 0.600 nan 8.240 nan 0.000 0.494 127 V N -1.248 118.529 119.914 -0.229 0.000 2.568 127 V HA -0.123 3.997 4.120 -0.000 0.000 0.253 127 V C 2.006 177.883 176.094 -0.362 0.000 1.072 127 V CA 1.426 63.545 62.300 -0.302 0.000 1.084 127 V CB -1.563 30.037 31.823 -0.371 0.000 0.676 127 V HN 0.517 nan 8.190 nan 0.000 0.469 128 Y N 2.460 122.569 120.300 -0.318 0.000 2.421 128 Y HA 0.363 4.912 4.550 -0.000 0.000 0.292 128 Y C 2.080 177.771 175.900 -0.349 0.000 1.136 128 Y CA 0.912 58.752 58.100 -0.435 0.000 1.255 128 Y CB -0.848 37.015 38.460 -0.995 0.000 0.991 128 Y HN 0.602 nan 8.280 nan 0.000 0.552 129 G N 0.298 109.011 108.800 -0.145 0.000 2.562 129 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.250 129 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.250 129 G C -0.626 174.228 174.900 -0.076 0.000 1.269 129 G CA 0.016 45.059 45.100 -0.095 0.000 0.919 129 G HN 0.303 nan 8.290 nan 0.000 0.574 130 D N 1.148 121.526 120.400 -0.036 0.000 2.563 130 D HA 0.304 4.944 4.640 -0.000 0.000 0.222 130 D C 0.138 176.433 176.300 -0.008 0.000 1.145 130 D CA -0.372 53.629 54.000 0.002 0.000 1.001 130 D CB -0.585 40.224 40.800 0.016 0.000 1.049 130 D HN 0.445 nan 8.370 nan 0.000 0.515 131 N N 3.087 121.784 118.700 -0.006 0.000 2.426 131 N HA 0.221 4.961 4.740 -0.000 0.000 0.257 131 N C -1.925 173.632 175.510 0.079 0.000 1.002 131 N CA -1.909 51.127 53.050 -0.022 0.000 0.942 131 N CB 1.893 40.308 38.487 -0.121 0.000 1.112 131 N HN 0.128 nan 8.380 nan 0.000 0.499 132 P HA 0.032 nan 4.420 nan 0.000 0.229 132 P C -0.376 176.928 177.300 0.006 0.000 1.160 132 P CA 0.773 63.883 63.100 0.016 0.000 0.777 132 P CB 0.379 32.072 31.700 -0.012 0.000 0.814 133 K N 0.466 120.849 120.400 -0.029 0.000 2.316 133 K HA 0.312 4.632 4.320 -0.000 0.000 0.289 133 K C -0.463 176.229 176.600 0.154 0.000 1.070 133 K CA -0.220 56.061 56.287 -0.010 0.000 0.928 133 K CB 0.028 32.383 32.500 -0.242 0.000 1.039 133 K HN -0.068 nan 8.250 nan 0.000 0.480 134 I N 5.656 126.209 120.570 -0.028 0.000 2.545 134 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 134 I C -1.992 173.904 176.117 -0.369 0.000 1.040 134 I CA -2.342 58.755 61.300 -0.339 0.000 1.068 134 I CB 1.504 39.139 38.000 -0.609 0.000 1.251 134 I HN 0.535 nan 8.210 nan 0.000 0.424 135 P HA 0.242 nan 4.420 nan 0.000 0.277 135 P C -1.323 175.837 177.300 -0.233 0.000 1.271 135 P CA -0.312 62.360 63.100 -0.714 0.000 0.795 135 P CB 0.287 31.649 31.700 -0.564 0.000 1.101 136 Y N -0.930 119.141 120.300 -0.383 0.000 2.319 136 Y HA 0.323 4.873 4.550 -0.000 0.000 0.328 136 Y C 0.538 175.963 175.900 -0.792 0.000 1.133 136 Y CA -0.978 56.745 58.100 -0.629 0.000 1.265 136 Y CB 0.455 38.425 38.460 -0.817 0.000 1.218 136 Y HN -0.062 nan 8.280 nan 0.000 0.508 137 V N 3.430 122.564 119.914 -1.300 0.000 2.628 137 V HA 0.248 4.368 4.120 -0.000 0.000 0.306 137 V C 0.583 176.406 176.094 -0.451 0.000 1.045 137 V CA -1.039 60.764 62.300 -0.827 0.000 0.905 137 V CB 1.794 33.104 31.823 -0.854 0.000 0.997 137 V HN 0.682 nan 8.190 nan 0.000 0.436 138 E N 1.702 121.865 120.200 -0.061 0.000 2.171 138 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 138 E C 1.986 178.620 176.600 0.058 0.000 0.997 138 E CA 1.749 58.199 56.400 0.083 0.000 0.810 138 E CB -0.125 29.599 29.700 0.040 0.000 0.738 138 E HN 0.881 nan 8.360 nan 0.000 0.467 139 S N 0.101 115.811 115.700 0.016 0.000 2.555 139 S HA -0.018 4.452 4.470 -0.000 0.000 0.230 139 S C 0.411 175.161 174.600 0.250 0.000 0.978 139 S CA -0.069 58.187 58.200 0.093 0.000 0.934 139 S CB -0.172 63.077 63.200 0.081 0.000 0.766 139 S HN -0.034 nan 8.310 nan 0.000 0.533 140 F N 3.749 123.767 119.950 0.113 0.000 2.450 140 F HA 0.453 4.980 4.527 -0.000 0.000 0.339 140 F C -1.798 174.037 175.800 0.058 0.000 1.146 140 F CA -3.175 54.881 58.000 0.093 0.000 1.267 140 F CB -0.447 38.646 39.000 0.155 0.000 1.178 140 F HN 0.042 nan 8.300 nan 0.000 0.585 141 P HA 0.182 nan 4.420 nan 0.000 0.276 141 P C -0.554 176.766 177.300 0.033 0.000 1.252 141 P CA -0.373 62.769 63.100 0.070 0.000 0.802 141 P CB 0.473 32.181 31.700 0.013 0.000 1.035 142 T N -2.028 112.491 114.554 -0.058 0.000 2.913 142 T HA 0.587 4.937 4.350 -0.000 0.000 0.287 142 T C 0.763 175.407 174.700 -0.093 0.000 1.008 142 T CA -0.437 61.584 62.100 -0.132 0.000 1.067 142 T CB 0.963 69.721 68.868 -0.182 0.000 0.996 142 T HN 0.492 nan 8.240 nan 0.000 0.513 143 G N 0.314 109.050 108.800 -0.106 0.000 2.849 143 G HA2 0.558 4.518 3.960 -0.000 0.000 0.174 143 G HA3 0.558 4.518 3.960 -0.000 0.000 0.174 143 G C -0.776 174.080 174.900 -0.072 0.000 1.370 143 G CA -0.807 44.246 45.100 -0.079 0.000 1.040 143 G HN 0.787 nan 8.290 nan 0.000 0.582 144 T N 2.720 117.242 114.554 -0.054 0.000 2.977 144 T HA 0.472 4.822 4.350 -0.000 0.000 0.346 144 T C -2.600 172.084 174.700 -0.028 0.000 1.140 144 T CA -0.680 61.398 62.100 -0.037 0.000 1.040 144 T CB 1.472 70.326 68.868 -0.024 0.000 1.046 144 T HN 0.280 nan 8.240 nan 0.000 0.494 145 P HA 0.112 nan 4.420 nan 0.000 0.264 145 P C 0.735 178.041 177.300 0.011 0.000 1.183 145 P CA -0.159 62.931 63.100 -0.016 0.000 0.763 145 P CB 0.826 32.503 31.700 -0.038 0.000 0.807 146 Q N 0.598 120.412 119.800 0.023 0.000 2.291 146 Q HA -0.022 4.318 4.340 -0.000 0.000 0.205 146 Q C 0.722 176.739 176.000 0.029 0.000 0.970 146 Q CA 0.890 56.710 55.803 0.028 0.000 0.876 146 Q CB -0.332 28.426 28.738 0.033 0.000 0.935 146 Q HN 0.673 nan 8.270 nan 0.000 0.455 147 S N -1.643 114.077 115.700 0.034 0.000 2.568 147 S HA 0.480 4.950 4.470 -0.000 0.000 0.302 147 S C -2.229 172.376 174.600 0.007 0.000 1.082 147 S CA -1.546 56.667 58.200 0.021 0.000 1.009 147 S CB 2.375 65.592 63.200 0.029 0.000 1.069 147 S HN -0.213 nan 8.310 nan 0.000 0.500 148 P HA -0.094 nan 4.420 nan 0.000 0.218 148 P C 1.102 178.261 177.300 -0.234 0.000 1.149 148 P CA 0.993 63.983 63.100 -0.183 0.000 0.817 148 P CB -0.198 31.348 31.700 -0.257 0.000 0.785 149 Y N 0.813 120.947 120.300 -0.277 0.000 2.200 149 Y HA -0.077 4.473 4.550 0.000 0.000 0.290 149 Y C 2.426 178.297 175.900 -0.048 0.000 1.137 149 Y CA 2.057 60.074 58.100 -0.137 0.000 1.163 149 Y CB -1.150 37.225 38.460 -0.141 0.000 0.988 149 Y HN -0.117 nan 8.280 nan 0.000 0.518 150 G N 0.800 109.566 108.800 -0.057 0.000 2.446 150 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 150 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 150 G C 1.679 176.492 174.900 -0.145 0.000 1.168 150 G CA 1.061 46.083 45.100 -0.129 0.000 0.771 150 G HN 0.386 nan 8.290 nan 0.000 0.551 151 K N 0.915 121.283 120.400 -0.053 0.000 2.026 151 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 151 K C 3.055 179.693 176.600 0.063 0.000 1.048 151 K CA 1.578 57.888 56.287 0.040 0.000 0.929 151 K CB -0.326 32.275 32.500 0.168 0.000 0.713 151 K HN 0.485 nan 8.250 nan 0.000 0.439 152 S N 1.466 117.163 115.700 -0.006 0.000 2.382 152 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 152 S C 1.878 176.490 174.600 0.019 0.000 1.027 152 S CA 0.857 59.091 58.200 0.057 0.000 0.991 152 S CB -0.106 63.079 63.200 -0.025 0.000 0.823 152 S HN 0.112 nan 8.310 nan 0.000 0.469 153 K N 1.129 121.461 120.400 -0.112 0.000 2.032 153 K HA 0.036 4.356 4.320 -0.000 0.000 0.209 153 K C 2.150 178.775 176.600 0.041 0.000 1.048 153 K CA 1.090 57.360 56.287 -0.028 0.000 0.927 153 K CB -1.087 31.259 32.500 -0.256 0.000 0.712 153 K HN 0.413 nan 8.250 nan 0.000 0.441 154 L N 1.355 122.554 121.223 -0.041 0.000 2.046 154 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 154 L C 2.273 179.128 176.870 -0.024 0.000 1.077 154 L CA 1.497 56.311 54.840 -0.044 0.000 0.747 154 L CB -0.417 41.602 42.059 -0.067 0.000 0.896 154 L HN 0.139 nan 8.230 nan 0.000 0.432 155 M N -2.076 117.524 119.600 -0.000 0.000 2.159 155 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 155 M C 2.079 178.348 176.300 -0.052 0.000 1.063 155 M CA 1.429 56.720 55.300 -0.014 0.000 1.110 155 M CB -0.547 32.071 32.600 0.030 0.000 1.374 155 M HN 0.131 nan 8.290 nan 0.000 0.411 156 V N 0.473 120.358 119.914 -0.047 0.000 2.358 156 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 156 V C 2.141 178.113 176.094 -0.203 0.000 1.047 156 V CA 1.779 63.975 62.300 -0.173 0.000 1.035 156 V CB -0.711 30.963 31.823 -0.247 0.000 0.658 156 V HN 0.471 nan 8.190 nan 0.000 0.452 157 E N -0.331 119.832 120.200 -0.062 0.000 2.153 157 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 157 E C 2.311 178.855 176.600 -0.093 0.000 0.988 157 E CA 1.296 57.672 56.400 -0.040 0.000 0.811 157 E CB -0.079 29.627 29.700 0.010 0.000 0.746 157 E HN 0.672 nan 8.360 nan 0.000 0.466 158 Q N 0.205 119.947 119.800 -0.097 0.000 2.083 158 Q HA -0.083 4.256 4.340 -0.000 0.000 0.198 158 Q C 2.205 178.124 176.000 -0.135 0.000 0.969 158 Q CA 0.824 56.564 55.803 -0.105 0.000 0.838 158 Q CB 0.072 28.757 28.738 -0.088 0.000 0.900 158 Q HN 0.287 nan 8.270 nan 0.000 0.436 159 I N 0.424 120.900 120.570 -0.157 0.000 2.142 159 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 159 I C 2.068 178.035 176.117 -0.249 0.000 1.078 159 I CA 1.149 62.333 61.300 -0.195 0.000 1.343 159 I CB -0.197 37.682 38.000 -0.202 0.000 1.046 159 I HN 0.223 nan 8.210 nan 0.000 0.405 160 L N -0.090 120.971 121.223 -0.269 0.000 2.079 160 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 160 L C 2.566 179.296 176.870 -0.233 0.000 1.081 160 L CA 1.602 56.266 54.840 -0.293 0.000 0.752 160 L CB -0.815 41.113 42.059 -0.219 0.000 0.896 160 L HN 0.285 nan 8.230 nan 0.000 0.433 161 T N -1.375 113.076 114.554 -0.171 0.000 2.821 161 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 161 T C 1.419 176.025 174.700 -0.157 0.000 1.046 161 T CA 1.267 63.282 62.100 -0.142 0.000 1.139 161 T CB -0.148 68.653 68.868 -0.112 0.000 0.871 161 T HN 0.269 nan 8.240 nan 0.000 0.454 162 D N 0.745 121.044 120.400 -0.168 0.000 2.144 162 D HA -0.006 4.634 4.640 -0.000 0.000 0.200 162 D C 1.964 178.138 176.300 -0.210 0.000 0.978 162 D CA 0.394 54.296 54.000 -0.163 0.000 0.833 162 D CB -0.350 40.355 40.800 -0.158 0.000 0.961 162 D HN 0.198 nan 8.370 nan 0.000 0.470 163 L N 0.792 121.841 121.223 -0.289 0.000 1.976 163 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 163 L C 2.125 178.757 176.870 -0.397 0.000 1.071 163 L CA 1.782 56.379 54.840 -0.406 0.000 0.746 163 L CB -0.858 40.846 42.059 -0.590 0.000 0.890 163 L HN -0.066 nan 8.230 nan 0.000 0.432 164 Q N 0.362 119.951 119.800 -0.353 0.000 2.156 164 Q HA -0.340 4.000 4.340 -0.000 0.000 0.211 164 Q C 2.324 178.241 176.000 -0.139 0.000 0.995 164 Q CA 2.626 58.302 55.803 -0.213 0.000 0.877 164 Q CB -0.321 28.344 28.738 -0.121 0.000 0.920 164 Q HN 0.695 nan 8.270 nan 0.000 0.416 165 K N -0.839 119.477 120.400 -0.140 0.000 2.062 165 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 165 K C 1.841 178.383 176.600 -0.097 0.000 1.051 165 K CA 1.105 57.333 56.287 -0.098 0.000 0.941 165 K CB -0.104 32.339 32.500 -0.095 0.000 0.719 165 K HN 0.170 nan 8.250 nan 0.000 0.440 166 A N 0.411 123.150 122.820 -0.136 0.000 2.067 166 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 166 A C 0.647 178.172 177.584 -0.098 0.000 1.156 166 A CA 0.711 52.678 52.037 -0.115 0.000 0.683 166 A CB 0.191 19.110 19.000 -0.135 0.000 0.808 166 A HN 0.303 nan 8.150 nan 0.000 0.455 167 Q N -0.591 119.132 119.800 -0.128 0.000 2.965 167 Q HA 0.201 4.541 4.340 -0.000 0.000 0.288 167 Q C -2.373 173.650 176.000 0.038 0.000 0.974 167 Q CA -1.713 54.056 55.803 -0.056 0.000 0.849 167 Q CB 1.169 29.810 28.738 -0.162 0.000 1.280 167 Q HN 0.349 nan 8.270 nan 0.000 0.441 168 P HA -0.133 nan 4.420 nan 0.000 0.236 168 P C 0.346 177.713 177.300 0.112 0.000 1.172 168 P CA 1.002 64.139 63.100 0.061 0.000 0.759 168 P CB 0.261 31.978 31.700 0.029 0.000 0.843 169 D N -3.156 117.343 120.400 0.166 0.000 2.350 169 D HA -0.069 4.571 4.640 -0.000 0.000 0.213 169 D C 0.269 176.679 176.300 0.182 0.000 1.031 169 D CA -0.305 53.781 54.000 0.143 0.000 0.861 169 D CB -0.805 40.051 40.800 0.093 0.000 0.926 169 D HN 0.063 nan 8.370 nan 0.000 0.520 170 W N 1.362 122.654 121.300 -0.013 0.000 2.190 170 W HA 0.361 5.021 4.660 -0.000 0.000 0.330 170 W C 0.668 177.195 176.519 0.013 0.000 1.299 170 W CA -0.322 57.018 57.345 -0.010 0.000 1.215 170 W CB 0.946 30.378 29.460 -0.047 0.000 1.147 170 W HN -0.252 nan 8.180 nan 0.000 0.563 171 S N 4.696 120.522 115.700 0.210 0.000 2.532 171 S HA 0.574 5.044 4.470 -0.000 0.000 0.318 171 S C -0.799 173.957 174.600 0.260 0.000 1.083 171 S CA -0.565 57.768 58.200 0.221 0.000 1.131 171 S CB -0.668 62.647 63.200 0.192 0.000 0.973 171 S HN 0.304 nan 8.310 nan 0.000 0.468 172 I N 4.005 124.682 120.570 0.177 0.000 2.389 172 I HA 0.527 4.697 4.170 -0.000 0.000 0.288 172 I C 0.124 176.321 176.117 0.134 0.000 0.999 172 I CA -0.747 60.696 61.300 0.238 0.000 1.129 172 I CB 1.740 39.881 38.000 0.236 0.000 1.288 172 I HN 0.618 nan 8.210 nan 0.000 0.444 173 A N 7.821 130.780 122.820 0.233 0.000 2.276 173 A HA 0.737 5.057 4.320 -0.000 0.000 0.316 173 A C -0.462 177.218 177.584 0.160 0.000 1.229 173 A CA -0.479 51.687 52.037 0.216 0.000 0.851 173 A CB 0.515 19.643 19.000 0.213 0.000 1.165 173 A HN 0.744 nan 8.150 nan 0.000 0.513 174 L N 4.304 125.596 121.223 0.115 0.000 2.321 174 L HA 0.281 4.621 4.340 -0.000 0.000 0.272 174 L C -0.746 176.150 176.870 0.043 0.000 1.050 174 L CA -0.130 54.770 54.840 0.099 0.000 0.893 174 L CB 0.219 42.323 42.059 0.075 0.000 1.272 174 L HN 0.573 nan 8.230 nan 0.000 0.435 175 L N 4.022 125.236 121.223 -0.014 0.000 2.295 175 L HA 0.323 4.663 4.340 -0.000 0.000 0.288 175 L C 0.397 177.209 176.870 -0.096 0.000 1.079 175 L CA -0.258 54.585 54.840 0.004 0.000 0.830 175 L CB 0.170 42.222 42.059 -0.010 0.000 1.200 175 L HN 0.560 nan 8.230 nan 0.000 0.438 176 R N 3.427 123.964 120.500 0.063 0.000 2.235 176 R HA 0.301 4.641 4.340 -0.000 0.000 0.338 176 R C -0.893 175.576 176.300 0.280 0.000 1.087 176 R CA -0.583 55.540 56.100 0.037 0.000 0.948 176 R CB 0.210 30.569 30.300 0.099 0.000 1.099 176 R HN 0.298 nan 8.270 nan 0.000 0.483 177 Y N 2.162 122.523 120.300 0.102 0.000 2.326 177 Y HA 0.116 4.666 4.550 -0.000 0.000 0.333 177 Y C 0.954 176.940 175.900 0.143 0.000 1.240 177 Y CA -0.970 57.251 58.100 0.201 0.000 1.365 177 Y CB 0.055 38.614 38.460 0.166 0.000 1.289 177 Y HN 0.361 nan 8.280 nan 0.000 0.548 178 F N 0.324 120.489 119.950 0.358 0.000 2.557 178 F HA 0.253 4.780 4.527 -0.000 0.000 0.203 178 F C 0.356 176.275 175.800 0.198 0.000 1.189 178 F CA -0.178 57.988 58.000 0.275 0.000 0.935 178 F CB -0.166 38.969 39.000 0.224 0.000 1.191 178 F HN 0.251 nan 8.300 nan 0.000 0.665 179 N N 1.034 119.883 118.700 0.248 0.000 2.800 179 N HA 0.303 5.043 4.740 -0.000 0.000 0.240 179 N C -2.863 172.769 175.510 0.204 0.000 1.096 179 N CA -1.548 51.570 53.050 0.113 0.000 0.877 179 N CB 0.692 39.037 38.487 -0.236 0.000 1.138 179 N HN -0.122 nan 8.380 nan 0.000 0.509 180 P HA 0.095 nan 4.420 nan 0.000 0.276 180 P C -0.248 177.198 177.300 0.243 0.000 1.243 180 P CA -0.279 62.926 63.100 0.175 0.000 0.768 180 P CB 1.000 32.743 31.700 0.072 0.000 0.856 181 V N 0.143 120.168 119.914 0.184 0.000 3.105 181 V HA 0.997 5.117 4.120 -0.000 0.000 0.311 181 V C 0.189 176.249 176.094 -0.057 0.000 1.287 181 V CA -0.295 62.093 62.300 0.147 0.000 1.066 181 V CB 1.102 33.015 31.823 0.150 0.000 1.105 181 V HN 0.909 nan 8.190 nan 0.000 0.462 182 G N -0.701 108.052 108.800 -0.079 0.000 2.660 182 G HA2 0.496 4.456 3.960 -0.000 0.000 0.247 182 G HA3 0.496 4.456 3.960 -0.000 0.000 0.247 182 G C -0.307 174.494 174.900 -0.166 0.000 1.328 182 G CA -0.064 44.849 45.100 -0.312 0.000 0.884 182 G HN 2.760 nan 8.290 nan 0.000 0.531 183 A N -1.683 121.065 122.820 -0.121 0.000 2.581 183 A HA 0.754 5.074 4.320 -0.000 0.000 0.290 183 A C -0.288 177.469 177.584 0.288 0.000 1.119 183 A CA 0.323 52.411 52.037 0.085 0.000 0.670 183 A CB 1.008 20.088 19.000 0.133 0.000 1.280 183 A HN 1.876 nan 8.150 nan 0.000 0.425 184 H N 1.325 120.589 119.070 0.322 0.000 2.964 184 H HA 0.106 4.662 4.556 -0.000 0.000 0.328 184 H C -1.455 174.007 175.328 0.224 0.000 1.030 184 H CA -0.447 55.755 56.048 0.257 0.000 1.445 184 H CB 1.247 31.066 29.762 0.095 0.000 1.449 184 H HN 0.276 nan 8.280 nan 0.000 0.581 185 P HA -0.199 nan 4.420 nan 0.000 0.218 185 P C 1.431 178.883 177.300 0.253 0.000 1.146 185 P CA 1.704 64.820 63.100 0.027 0.000 0.813 185 P CB 0.033 31.654 31.700 -0.132 0.000 0.778 186 S N -1.303 114.677 115.700 0.467 0.000 2.447 186 S HA 0.057 4.527 4.470 -0.000 0.000 0.233 186 S C 1.882 176.702 174.600 0.367 0.000 1.006 186 S CA 1.031 59.507 58.200 0.460 0.000 0.957 186 S CB -1.619 61.874 63.200 0.488 0.000 0.773 186 S HN 0.336 nan 8.310 nan 0.000 0.507 187 G N 1.016 110.048 108.800 0.387 0.000 2.162 187 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 187 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 187 G C 0.377 175.472 174.900 0.326 0.000 0.976 187 G CA 0.480 45.709 45.100 0.215 0.000 0.655 187 G HN 0.552 nan 8.290 nan 0.000 0.533 188 D N -0.210 120.344 120.400 0.258 0.000 2.367 188 D HA 0.256 4.896 4.640 -0.000 0.000 0.207 188 D C 1.425 177.702 176.300 -0.040 0.000 1.034 188 D CA 0.692 54.789 54.000 0.161 0.000 0.861 188 D CB 0.182 41.034 40.800 0.087 0.000 0.943 188 D HN 0.523 nan 8.370 nan 0.000 0.515 189 M N -0.446 119.041 119.600 -0.189 0.000 2.591 189 M HA 0.603 5.083 4.480 -0.000 0.000 0.306 189 M C -0.006 175.614 176.300 -1.134 0.000 1.190 189 M CA -0.653 54.285 55.300 -0.604 0.000 0.889 189 M CB 3.260 35.561 32.600 -0.499 0.000 1.728 189 M HN -0.107 nan 8.290 nan 0.000 0.458 190 G N 0.486 108.245 108.800 -1.736 0.000 2.451 190 G HA2 0.282 4.242 3.960 -0.000 0.000 0.292 190 G HA3 0.282 4.242 3.960 -0.000 0.000 0.292 190 G C -2.125 172.348 174.900 -0.711 0.000 1.427 190 G CA -0.787 43.307 45.100 -1.677 0.000 0.792 190 G HN 0.743 nan 8.290 nan 0.000 0.498 191 E N -0.342 119.618 120.200 -0.400 0.000 2.384 191 E HA 0.319 4.669 4.350 -0.000 0.000 0.266 191 E C -0.996 175.666 176.600 0.103 0.000 1.012 191 E CA -0.088 56.022 56.400 -0.484 0.000 0.901 191 E CB 0.938 29.980 29.700 -1.096 0.000 0.967 191 E HN 0.279 nan 8.360 nan 0.000 0.435 192 D N 5.637 126.114 120.400 0.128 0.000 2.739 192 D HA 0.270 4.910 4.640 -0.000 0.000 0.335 192 D C -2.443 173.929 176.300 0.121 0.000 1.216 192 D CA -1.873 52.271 54.000 0.241 0.000 0.808 192 D CB 0.541 41.584 40.800 0.405 0.000 1.121 192 D HN 0.253 nan 8.370 nan 0.000 0.499 193 P HA 0.093 nan 4.420 nan 0.000 0.265 193 P C -0.305 177.018 177.300 0.039 0.000 1.193 193 P CA -0.129 62.992 63.100 0.034 0.000 0.765 193 P CB 0.673 32.377 31.700 0.007 0.000 0.823 194 Q N 1.624 121.452 119.800 0.047 0.000 2.267 194 Q HA 0.512 4.852 4.340 -0.000 0.000 0.255 194 Q C 1.107 177.125 176.000 0.029 0.000 0.923 194 Q CA 0.527 56.353 55.803 0.039 0.000 0.925 194 Q CB 1.172 29.939 28.738 0.048 0.000 1.195 194 Q HN 0.885 nan 8.270 nan 0.000 0.417 195 G N 2.166 110.975 108.800 0.016 0.000 2.527 195 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.227 195 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.227 195 G C -0.392 174.512 174.900 0.006 0.000 1.291 195 G CA -0.689 44.420 45.100 0.016 0.000 0.904 195 G HN 0.550 nan 8.290 nan 0.000 0.577 196 I N 3.081 123.667 120.570 0.027 0.000 2.441 196 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 196 I C -1.654 174.502 176.117 0.064 0.000 1.049 196 I CA -1.516 59.805 61.300 0.036 0.000 1.381 196 I CB 1.314 39.372 38.000 0.096 0.000 1.409 196 I HN 0.240 nan 8.210 nan 0.000 0.523 197 P HA 0.144 nan 4.420 nan 0.000 0.271 197 P C -0.506 176.899 177.300 0.175 0.000 1.216 197 P CA -0.029 63.121 63.100 0.083 0.000 0.771 197 P CB 0.446 32.169 31.700 0.038 0.000 0.864 198 N N 0.744 119.520 118.700 0.127 0.000 2.392 198 N HA 0.004 4.744 4.740 -0.000 0.000 0.177 198 N C -0.123 175.472 175.510 0.141 0.000 1.066 198 N CA 0.105 53.239 53.050 0.141 0.000 0.895 198 N CB -0.124 38.414 38.487 0.086 0.000 0.988 198 N HN 0.439 nan 8.380 nan 0.000 0.457 199 N N 0.386 119.157 118.700 0.119 0.000 2.487 199 N HA 0.163 4.903 4.740 -0.000 0.000 0.292 199 N C 0.507 176.066 175.510 0.082 0.000 1.108 199 N CA -0.607 52.505 53.050 0.105 0.000 0.956 199 N CB 1.732 40.279 38.487 0.101 0.000 1.176 199 N HN -0.082 nan 8.380 nan 0.000 0.484 200 L N 2.064 123.314 121.223 0.045 0.000 1.957 200 L HA -0.246 4.094 4.340 -0.000 0.000 0.228 200 L C 2.030 178.866 176.870 -0.056 0.000 1.086 200 L CA 1.953 56.767 54.840 -0.043 0.000 0.796 200 L CB -0.586 41.432 42.059 -0.069 0.000 0.900 200 L HN 0.766 nan 8.230 nan 0.000 0.439 201 M N -0.390 119.177 119.600 -0.054 0.000 2.163 201 M HA -0.173 4.307 4.480 -0.000 0.000 0.258 201 M C -0.725 175.514 176.300 -0.102 0.000 1.071 201 M CA 2.885 58.130 55.300 -0.092 0.000 1.093 201 M CB -1.334 31.262 32.600 -0.006 0.000 1.285 201 M HN 0.210 nan 8.290 nan 0.000 0.420 202 P HA -0.235 nan 4.420 nan 0.000 0.216 202 P C 1.337 178.586 177.300 -0.085 0.000 1.154 202 P CA 1.703 64.782 63.100 -0.034 0.000 0.865 202 P CB -0.562 31.128 31.700 -0.017 0.000 0.789 203 Y N 0.342 120.566 120.300 -0.127 0.000 2.114 203 Y HA -0.209 4.341 4.550 -0.000 0.000 0.282 203 Y C 2.507 178.279 175.900 -0.214 0.000 1.165 203 Y CA 1.443 59.459 58.100 -0.140 0.000 1.148 203 Y CB -1.136 37.244 38.460 -0.134 0.000 0.972 203 Y HN -0.203 nan 8.280 nan 0.000 0.504 204 I N -0.525 119.977 120.570 -0.112 0.000 2.142 204 I HA -0.365 3.805 4.170 -0.000 0.000 0.240 204 I C 2.635 178.397 176.117 -0.592 0.000 1.078 204 I CA 1.360 62.431 61.300 -0.382 0.000 1.343 204 I CB -0.742 36.888 38.000 -0.618 0.000 1.046 204 I HN 0.284 nan 8.210 nan 0.000 0.405 205 A N -0.131 122.312 122.820 -0.628 0.000 1.940 205 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 205 A C 2.239 179.785 177.584 -0.064 0.000 1.176 205 A CA 1.701 53.572 52.037 -0.278 0.000 0.631 205 A CB -0.666 18.362 19.000 0.047 0.000 0.814 205 A HN 0.513 nan 8.150 nan 0.000 0.446 206 Q N -0.661 119.040 119.800 -0.164 0.000 2.226 206 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 206 Q C 2.072 177.983 176.000 -0.147 0.000 0.975 206 Q CA 1.492 57.191 55.803 -0.175 0.000 0.866 206 Q CB -0.242 28.309 28.738 -0.312 0.000 0.915 206 Q HN 0.557 nan 8.270 nan 0.000 0.440 207 V N 0.478 120.300 119.914 -0.153 0.000 2.488 207 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 207 V C 2.218 178.298 176.094 -0.025 0.000 1.046 207 V CA 1.529 63.787 62.300 -0.071 0.000 1.053 207 V CB -0.755 31.060 31.823 -0.014 0.000 0.679 207 V HN 0.330 nan 8.190 nan 0.000 0.458 208 A N -0.360 122.444 122.820 -0.027 0.000 1.877 208 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 208 A C 2.350 180.030 177.584 0.160 0.000 1.186 208 A CA 1.995 54.043 52.037 0.018 0.000 0.620 208 A CB -0.792 18.223 19.000 0.025 0.000 0.822 208 A HN 0.313 nan 8.150 nan 0.000 0.443 209 V N -0.531 119.553 119.914 0.283 0.000 3.241 209 V HA 0.167 4.287 4.120 -0.000 0.000 0.269 209 V C 1.641 177.807 176.094 0.120 0.000 1.151 209 V CA 1.649 64.123 62.300 0.289 0.000 1.158 209 V CB -0.640 31.289 31.823 0.176 0.000 0.764 209 V HN 1.299 nan 8.190 nan 0.000 0.508 210 G N 0.502 109.341 108.800 0.064 0.000 2.157 210 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.239 210 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.239 210 G C 0.909 175.806 174.900 -0.004 0.000 0.982 210 G CA 0.644 45.760 45.100 0.026 0.000 0.650 210 G HN 0.582 nan 8.290 nan 0.000 0.527 211 R N 0.213 120.697 120.500 -0.027 0.000 2.200 211 R HA 0.255 4.595 4.340 -0.000 0.000 0.208 211 R C 1.213 177.476 176.300 -0.061 0.000 1.033 211 R CA 0.764 56.834 56.100 -0.051 0.000 1.000 211 R CB 0.060 30.314 30.300 -0.076 0.000 0.906 211 R HN 0.450 nan 8.270 nan 0.000 0.462 212 R N -0.232 120.226 120.500 -0.070 0.000 2.778 212 R HA 0.162 4.502 4.340 -0.000 0.000 0.277 212 R C -0.453 175.852 176.300 0.010 0.000 0.977 212 R CA -0.597 55.472 56.100 -0.051 0.000 0.950 212 R CB 1.371 31.580 30.300 -0.152 0.000 1.165 212 R HN -0.036 nan 8.270 nan 0.000 0.474 213 D N 0.339 120.768 120.400 0.050 0.000 2.085 213 D HA -0.058 4.582 4.640 -0.000 0.000 0.199 213 D C -0.040 176.308 176.300 0.080 0.000 0.981 213 D CA 1.400 55.434 54.000 0.055 0.000 0.834 213 D CB 0.406 41.236 40.800 0.051 0.000 0.992 213 D HN 0.284 nan 8.370 nan 0.000 0.457 214 S N -1.243 114.549 115.700 0.154 0.000 2.541 214 S HA 0.479 4.949 4.470 -0.000 0.000 0.271 214 S C -1.557 173.159 174.600 0.194 0.000 1.133 214 S CA -0.953 57.354 58.200 0.179 0.000 0.876 214 S CB 0.846 64.221 63.200 0.290 0.000 1.105 214 S HN 0.182 nan 8.310 nan 0.000 0.470 215 L N 4.132 125.392 121.223 0.062 0.000 2.349 215 L HA 0.802 5.142 4.340 -0.000 0.000 0.275 215 L C 0.029 176.597 176.870 -0.502 0.000 1.115 215 L CA 0.147 54.895 54.840 -0.154 0.000 0.820 215 L CB 0.802 42.763 42.059 -0.165 0.000 1.135 215 L HN 0.749 nan 8.230 nan 0.000 0.445 216 A N 6.772 129.153 122.820 -0.732 0.000 2.252 216 A HA 0.554 4.874 4.320 -0.000 0.000 0.309 216 A C -0.262 176.806 177.584 -0.860 0.000 1.285 216 A CA -0.548 50.973 52.037 -0.859 0.000 0.900 216 A CB -0.161 18.648 19.000 -0.319 0.000 1.157 216 A HN 0.715 nan 8.150 nan 0.000 0.536 217 I N 3.424 123.612 120.570 -0.637 0.000 2.322 217 I HA 0.141 4.311 4.170 -0.000 0.000 0.292 217 I C -0.833 175.231 176.117 -0.088 0.000 1.060 217 I CA -0.200 60.835 61.300 -0.442 0.000 1.309 217 I CB 0.294 38.073 38.000 -0.369 0.000 1.415 217 I HN 0.471 nan 8.210 nan 0.000 0.492 218 F N 5.235 125.166 119.950 -0.032 0.000 2.515 218 F HA 0.507 5.034 4.527 -0.000 0.000 0.353 218 F C 1.116 176.963 175.800 0.078 0.000 1.213 218 F CA -0.799 57.218 58.000 0.028 0.000 1.194 218 F CB -0.408 38.619 39.000 0.044 0.000 1.488 218 F HN 0.672 nan 8.300 nan 0.000 0.619 219 G N 3.153 112.075 108.800 0.203 0.000 2.675 219 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.686 219 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.686 219 G C -0.143 174.768 174.900 0.019 0.000 1.215 219 G CA -0.389 44.682 45.100 -0.048 0.000 0.777 219 G HN 0.746 nan 8.290 nan 0.000 0.638 220 N N -0.817 117.817 118.700 -0.110 0.000 1.986 220 N HA 0.089 4.829 4.740 -0.000 0.000 0.227 220 N C 0.449 175.869 175.510 -0.151 0.000 1.387 220 N CA 0.918 53.906 53.050 -0.103 0.000 0.810 220 N CB 0.470 38.766 38.487 -0.318 0.000 1.140 220 N HN 0.665 nan 8.380 nan 0.000 0.504 221 D N -0.310 119.952 120.400 -0.229 0.000 2.525 221 D HA 0.096 4.736 4.640 -0.000 0.000 0.229 221 D C -0.516 175.712 176.300 -0.121 0.000 1.202 221 D CA -0.479 53.424 54.000 -0.161 0.000 0.828 221 D CB -0.557 40.156 40.800 -0.146 0.000 1.008 221 D HN 0.049 nan 8.370 nan 0.000 0.493 222 Y N 1.179 121.500 120.300 0.036 0.000 2.316 222 Y HA 0.319 4.869 4.550 -0.000 0.000 0.324 222 Y C -1.558 174.368 175.900 0.043 0.000 1.267 222 Y CA -2.579 55.550 58.100 0.049 0.000 1.311 222 Y CB 0.522 39.021 38.460 0.065 0.000 1.267 222 Y HN -0.115 nan 8.280 nan 0.000 0.516 223 P HA 0.082 nan 4.420 nan 0.000 0.226 223 P C -0.570 176.810 177.300 0.133 0.000 1.783 223 P CA 0.031 63.222 63.100 0.152 0.000 0.980 223 P CB -0.554 31.220 31.700 0.124 0.000 1.967 224 T N -3.986 110.651 114.554 0.138 0.000 2.888 224 T HA 0.307 4.657 4.350 -0.000 0.000 0.288 224 T C 1.099 175.848 174.700 0.082 0.000 1.063 224 T CA -0.712 61.455 62.100 0.113 0.000 1.010 224 T CB 1.962 70.903 68.868 0.122 0.000 1.214 224 T HN -0.016 nan 8.240 nan 0.000 0.533 225 E N 0.432 120.669 120.200 0.062 0.000 2.033 225 E HA -0.232 4.117 4.350 -0.000 0.000 0.199 225 E C 1.243 177.866 176.600 0.039 0.000 1.011 225 E CA 2.138 58.562 56.400 0.040 0.000 0.815 225 E CB -0.093 29.618 29.700 0.019 0.000 0.755 225 E HN 0.848 nan 8.360 nan 0.000 0.451 226 D N -2.061 118.365 120.400 0.044 0.000 2.349 226 D HA 0.070 4.710 4.640 -0.000 0.000 0.214 226 D C 1.138 177.469 176.300 0.051 0.000 1.063 226 D CA 0.866 54.891 54.000 0.042 0.000 0.847 226 D CB 0.652 41.476 40.800 0.040 0.000 0.933 226 D HN 0.359 nan 8.370 nan 0.000 0.513 227 G N 0.022 108.871 108.800 0.081 0.000 2.225 227 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 227 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 227 G C 0.591 175.605 174.900 0.190 0.000 0.988 227 G CA 0.710 45.871 45.100 0.102 0.000 0.625 227 G HN 0.843 nan 8.290 nan 0.000 0.527 228 T N -0.671 113.994 114.554 0.186 0.000 2.902 228 T HA 0.646 4.996 4.350 -0.000 0.000 0.280 228 T C 1.022 175.876 174.700 0.257 0.000 0.992 228 T CA 0.388 62.637 62.100 0.248 0.000 1.015 228 T CB 1.773 70.730 68.868 0.148 0.000 1.044 228 T HN 1.514 nan 8.240 nan 0.000 0.520 229 G N 0.032 108.983 108.800 0.251 0.000 2.491 229 G HA2 0.484 4.443 3.960 -0.000 0.000 0.242 229 G HA3 0.484 4.443 3.960 -0.000 0.000 0.242 229 G C -0.697 174.220 174.900 0.028 0.000 1.266 229 G CA -0.578 44.544 45.100 0.038 0.000 0.844 229 G HN 0.786 nan 8.290 nan 0.000 0.571 230 V N 3.576 123.474 119.914 -0.026 0.000 2.513 230 V HA 0.719 4.839 4.120 -0.000 0.000 0.299 230 V C -0.214 175.813 176.094 -0.111 0.000 1.035 230 V CA -0.856 61.449 62.300 0.008 0.000 0.889 230 V CB 1.704 33.568 31.823 0.070 0.000 0.988 230 V HN 0.776 nan 8.190 nan 0.000 0.440 231 R N 1.585 122.023 120.500 -0.105 0.000 2.739 231 R HA 0.405 4.745 4.340 -0.000 0.000 0.271 231 R C -1.368 174.727 176.300 -0.342 0.000 1.010 231 R CA -0.981 54.900 56.100 -0.365 0.000 0.897 231 R CB 1.582 31.526 30.300 -0.593 0.000 1.236 231 R HN 0.714 nan 8.270 nan 0.000 0.466 232 D N 1.634 121.887 120.400 -0.245 0.000 2.411 232 D HA 0.177 4.817 4.640 -0.000 0.000 0.225 232 D C -0.755 175.378 176.300 -0.278 0.000 1.156 232 D CA -0.169 53.752 54.000 -0.132 0.000 0.874 232 D CB 0.093 40.907 40.800 0.024 0.000 1.034 232 D HN 0.188 nan 8.370 nan 0.000 0.502 233 Y N 3.048 123.409 120.300 0.102 0.000 2.335 233 Y HA 0.335 4.885 4.550 -0.000 0.000 0.331 233 Y C 0.623 176.594 175.900 0.119 0.000 1.094 233 Y CA -0.572 57.593 58.100 0.108 0.000 1.253 233 Y CB 0.961 39.462 38.460 0.067 0.000 1.203 233 Y HN 0.309 nan 8.280 nan 0.000 0.508 234 I N 3.522 124.232 120.570 0.233 0.000 2.512 234 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 234 I C -0.644 175.599 176.117 0.210 0.000 1.069 234 I CA -0.757 60.673 61.300 0.217 0.000 1.056 234 I CB 0.790 38.925 38.000 0.225 0.000 1.229 234 I HN 0.626 nan 8.210 nan 0.000 0.429 235 H N 6.043 125.179 119.070 0.110 0.000 3.034 235 H HA -0.013 4.543 4.556 -0.000 0.000 0.324 235 H C 0.971 176.304 175.328 0.008 0.000 1.015 235 H CA 1.062 57.151 56.048 0.067 0.000 1.429 235 H CB 1.878 31.667 29.762 0.045 0.000 1.429 235 H HN 0.689 nan 8.280 nan 0.000 0.585 236 V N 6.277 126.140 119.914 -0.084 0.000 2.453 236 V HA -0.296 3.824 4.120 -0.000 0.000 0.252 236 V C 2.211 178.281 176.094 -0.039 0.000 1.068 236 V CA 1.686 63.858 62.300 -0.214 0.000 1.070 236 V CB -0.329 31.138 31.823 -0.593 0.000 0.664 236 V HN 0.694 nan 8.190 nan 0.000 0.461 237 M N -1.113 118.661 119.600 0.291 0.000 2.229 237 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 237 M C 1.922 178.308 176.300 0.143 0.000 1.063 237 M CA 1.516 56.924 55.300 0.179 0.000 1.114 237 M CB -1.325 31.327 32.600 0.087 0.000 1.387 237 M HN 0.385 nan 8.290 nan 0.000 0.420 238 D N 0.261 120.771 120.400 0.184 0.000 2.117 238 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 238 D C 2.055 178.582 176.300 0.379 0.000 0.982 238 D CA 0.853 55.016 54.000 0.272 0.000 0.828 238 D CB -0.103 40.845 40.800 0.247 0.000 0.967 238 D HN 0.147 nan 8.370 nan 0.000 0.464 239 L N 1.405 122.753 121.223 0.210 0.000 1.989 239 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 239 L C 2.313 179.255 176.870 0.121 0.000 1.071 239 L CA 1.814 56.703 54.840 0.081 0.000 0.749 239 L CB -1.272 40.713 42.059 -0.123 0.000 0.890 239 L HN -0.052 nan 8.230 nan 0.000 0.431 240 A N -0.583 122.259 122.820 0.038 0.000 1.842 240 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 240 A C 1.987 179.652 177.584 0.135 0.000 1.206 240 A CA 2.122 54.191 52.037 0.053 0.000 0.630 240 A CB -1.189 17.835 19.000 0.040 0.000 0.839 240 A HN 0.521 nan 8.150 nan 0.000 0.447 241 D N -0.499 119.997 120.400 0.160 0.000 2.191 241 D HA -0.180 4.460 4.640 -0.000 0.000 0.190 241 D C 1.974 178.352 176.300 0.129 0.000 1.007 241 D CA 1.822 55.934 54.000 0.186 0.000 0.865 241 D CB -0.938 40.019 40.800 0.261 0.000 0.929 241 D HN 0.493 nan 8.370 nan 0.000 0.447 242 G N -0.636 108.177 108.800 0.020 0.000 2.418 242 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 242 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 242 G C 1.390 176.060 174.900 -0.384 0.000 1.158 242 G CA 1.097 45.834 45.100 -0.605 0.000 0.771 242 G HN 0.359 nan 8.290 nan 0.000 0.545 243 H N -0.475 118.465 119.070 -0.217 0.000 2.387 243 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 243 H C 2.743 178.008 175.328 -0.105 0.000 1.090 243 H CA 1.219 57.191 56.048 -0.125 0.000 1.332 243 H CB -0.102 29.663 29.762 0.006 0.000 1.386 243 H HN 0.200 nan 8.280 nan 0.000 0.516 244 V N -0.223 119.719 119.914 0.045 0.000 2.407 244 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 244 V C 2.212 178.290 176.094 -0.027 0.000 1.055 244 V CA 1.503 63.807 62.300 0.006 0.000 1.049 244 V CB -0.354 31.504 31.823 0.058 0.000 0.662 244 V HN 0.275 nan 8.190 nan 0.000 0.455 245 V N 0.096 119.986 119.914 -0.040 0.000 2.379 245 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 245 V C 2.682 178.713 176.094 -0.105 0.000 1.044 245 V CA 1.601 63.874 62.300 -0.046 0.000 1.036 245 V CB -1.205 30.606 31.823 -0.021 0.000 0.664 245 V HN 0.522 nan 8.190 nan 0.000 0.453 246 A N 0.294 123.004 122.820 -0.184 0.000 1.859 246 A HA -0.347 3.973 4.320 -0.000 0.000 0.217 246 A C 2.345 179.866 177.584 -0.105 0.000 1.198 246 A CA 2.768 54.695 52.037 -0.184 0.000 0.629 246 A CB -0.688 18.174 19.000 -0.229 0.000 0.830 246 A HN 0.504 nan 8.150 nan 0.000 0.446 247 M N -0.580 118.958 119.600 -0.104 0.000 2.082 247 M HA -0.266 4.214 4.480 -0.000 0.000 0.258 247 M C 1.967 178.226 176.300 -0.069 0.000 1.069 247 M CA 2.522 57.768 55.300 -0.090 0.000 1.102 247 M CB -0.389 32.133 32.600 -0.131 0.000 1.336 247 M HN 0.596 nan 8.290 nan 0.000 0.404 248 E N -0.059 120.108 120.200 -0.055 0.000 2.072 248 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 248 E C 1.972 178.571 176.600 -0.002 0.000 0.985 248 E CA 1.398 57.799 56.400 0.002 0.000 0.801 248 E CB 0.003 29.736 29.700 0.054 0.000 0.750 248 E HN 0.612 nan 8.360 nan 0.000 0.452 249 K N 0.389 120.773 120.400 -0.027 0.000 2.137 249 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 249 K C 2.102 178.673 176.600 -0.049 0.000 1.052 249 K CA 0.660 56.927 56.287 -0.034 0.000 0.961 249 K CB 0.063 32.533 32.500 -0.051 0.000 0.741 249 K HN 0.098 nan 8.250 nan 0.000 0.452 250 L N 1.355 122.542 121.223 -0.059 0.000 2.395 250 L HA 0.087 4.426 4.340 -0.000 0.000 0.218 250 L C 1.022 177.896 176.870 0.008 0.000 1.130 250 L CA -0.355 54.445 54.840 -0.066 0.000 0.826 250 L CB -0.399 41.624 42.059 -0.060 0.000 0.941 250 L HN 0.007 nan 8.230 nan 0.000 0.451 251 A N 1.195 124.018 122.820 0.005 0.000 2.566 251 A HA -0.013 4.307 4.320 -0.000 0.000 0.245 251 A C 0.858 178.453 177.584 0.018 0.000 1.056 251 A CA 0.317 52.361 52.037 0.011 0.000 0.757 251 A CB -0.229 18.772 19.000 0.002 0.000 0.979 251 A HN 0.638 nan 8.150 nan 0.000 0.508 252 N N -0.094 118.618 118.700 0.020 0.000 2.863 252 N HA -0.140 4.599 4.740 -0.000 0.000 0.245 252 N C -0.360 175.180 175.510 0.050 0.000 1.001 252 N CA 1.625 54.688 53.050 0.021 0.000 0.901 252 N CB -0.926 37.565 38.487 0.007 0.000 1.124 252 N HN 0.810 nan 8.380 nan 0.000 0.582 253 K N 1.468 121.916 120.400 0.080 0.000 2.244 253 K HA 0.257 4.577 4.320 -0.000 0.000 0.263 253 K C -2.406 174.331 176.600 0.228 0.000 1.103 253 K CA -1.505 54.845 56.287 0.106 0.000 0.966 253 K CB 0.942 33.455 32.500 0.021 0.000 1.429 253 K HN -0.040 nan 8.250 nan 0.000 0.434 254 P HA -0.013 nan 4.420 nan 0.000 0.265 254 P C 0.101 177.510 177.300 0.181 0.000 1.187 254 P CA 0.390 63.587 63.100 0.162 0.000 0.766 254 P CB 0.696 32.461 31.700 0.107 0.000 0.820 255 G N 0.369 109.198 108.800 0.048 0.000 2.355 255 G HA2 0.070 4.030 3.960 -0.000 0.000 0.619 255 G HA3 0.070 4.030 3.960 -0.000 0.000 0.619 255 G C -1.574 173.016 174.900 -0.517 0.000 1.337 255 G CA -0.838 44.180 45.100 -0.138 0.000 0.993 255 G HN 0.384 nan 8.290 nan 0.000 0.599 256 V N 2.582 122.230 119.914 -0.443 0.000 2.318 256 V HA 0.410 4.530 4.120 -0.000 0.000 0.271 256 V C -0.326 175.495 176.094 -0.455 0.000 1.030 256 V CA -0.815 61.244 62.300 -0.401 0.000 0.844 256 V CB 0.822 32.535 31.823 -0.183 0.000 1.015 256 V HN 0.658 nan 8.190 nan 0.000 0.460 257 H N 5.462 124.516 119.070 -0.027 0.000 2.690 257 H HA 0.468 5.024 4.556 -0.000 0.000 0.289 257 H C -0.156 174.990 175.328 -0.302 0.000 1.089 257 H CA -0.514 55.437 56.048 -0.162 0.000 1.299 257 H CB 1.054 30.823 29.762 0.013 0.000 1.405 257 H HN 0.469 nan 8.280 nan 0.000 0.463 258 I N 4.084 124.453 120.570 -0.335 0.000 2.365 258 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 258 I C -0.637 175.178 176.117 -0.504 0.000 1.004 258 I CA -0.351 60.782 61.300 -0.278 0.000 1.311 258 I CB 0.484 38.383 38.000 -0.168 0.000 1.401 258 I HN 0.364 nan 8.210 nan 0.000 0.491 259 Y N 3.838 124.186 120.300 0.079 0.000 2.470 259 Y HA 0.334 4.884 4.550 -0.000 0.000 0.341 259 Y C -0.093 175.891 175.900 0.139 0.000 1.021 259 Y CA -1.141 57.013 58.100 0.089 0.000 1.025 259 Y CB 1.492 39.968 38.460 0.025 0.000 1.266 259 Y HN 0.458 nan 8.280 nan 0.000 0.448 260 N N 2.513 121.441 118.700 0.380 0.000 2.499 260 N HA 0.361 5.101 4.740 -0.000 0.000 0.281 260 N C -1.424 174.313 175.510 0.379 0.000 1.098 260 N CA -0.388 52.937 53.050 0.457 0.000 0.979 260 N CB 1.357 40.113 38.487 0.448 0.000 1.121 260 N HN 0.386 nan 8.380 nan 0.000 0.466 261 L N 1.861 123.356 121.223 0.454 0.000 2.324 261 L HA 0.627 4.967 4.340 -0.000 0.000 0.274 261 L C 0.652 177.775 176.870 0.422 0.000 1.012 261 L CA -0.262 54.769 54.840 0.318 0.000 0.859 261 L CB 0.831 42.973 42.059 0.139 0.000 1.224 261 L HN 0.680 nan 8.230 nan 0.000 0.429 262 G N 0.986 109.982 108.800 0.327 0.000 2.645 262 G HA2 0.557 4.517 3.960 -0.000 0.000 0.292 262 G HA3 0.557 4.517 3.960 -0.000 0.000 0.292 262 G C -0.079 174.890 174.900 0.114 0.000 1.415 262 G CA 0.052 45.238 45.100 0.143 0.000 0.785 262 G HN 0.403 nan 8.290 nan 0.000 0.483 263 A N -1.279 121.560 122.820 0.031 0.000 2.123 263 A HA 0.475 4.795 4.320 -0.000 0.000 0.214 263 A C 1.999 179.549 177.584 -0.057 0.000 1.152 263 A CA 1.501 53.528 52.037 -0.018 0.000 0.728 263 A CB -0.622 18.380 19.000 0.004 0.000 0.814 263 A HN 2.699 nan 8.150 nan 0.000 0.464 264 G N -1.048 107.716 108.800 -0.060 0.000 2.160 264 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.251 264 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.251 264 G C 0.220 175.090 174.900 -0.050 0.000 1.008 264 G CA 0.804 45.905 45.100 0.002 0.000 0.724 264 G HN 1.840 nan 8.290 nan 0.000 0.514 265 V N -3.068 116.728 119.914 -0.197 0.000 2.925 265 V HA 0.996 5.116 4.120 -0.000 0.000 0.311 265 V C 0.397 176.202 176.094 -0.482 0.000 1.104 265 V CA -0.375 61.652 62.300 -0.456 0.000 0.954 265 V CB 1.916 33.575 31.823 -0.273 0.000 1.022 265 V HN 1.345 nan 8.190 nan 0.000 0.427 266 G N 1.408 109.732 108.800 -0.792 0.000 2.371 266 G HA2 0.704 4.664 3.960 -0.000 0.000 0.326 266 G HA3 0.704 4.664 3.960 -0.000 0.000 0.326 266 G C -1.068 173.695 174.900 -0.229 0.000 1.127 266 G CA -0.749 44.068 45.100 -0.473 0.000 0.885 266 G HN 0.880 nan 8.290 nan 0.000 0.477 267 N N -0.386 118.303 118.700 -0.018 0.000 2.260 267 N HA 0.523 5.263 4.740 -0.000 0.000 0.293 267 N C -0.035 175.541 175.510 0.111 0.000 1.058 267 N CA -0.664 52.417 53.050 0.052 0.000 0.824 267 N CB 2.307 40.856 38.487 0.103 0.000 1.551 267 N HN 0.635 nan 8.380 nan 0.000 0.475 268 S N 0.159 115.883 115.700 0.039 0.000 2.713 268 S HA 0.338 4.808 4.470 -0.000 0.000 0.277 268 S C 1.169 175.770 174.600 0.002 0.000 1.168 268 S CA -0.705 57.520 58.200 0.042 0.000 0.994 268 S CB 0.846 64.063 63.200 0.028 0.000 1.054 268 S HN 0.202 nan 8.310 nan 0.000 0.555 269 V N 1.241 121.146 119.914 -0.015 0.000 2.255 269 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 269 V C 2.502 178.484 176.094 -0.187 0.000 1.051 269 V CA 2.173 64.406 62.300 -0.111 0.000 1.018 269 V CB -1.292 30.451 31.823 -0.133 0.000 0.641 269 V HN 0.799 nan 8.190 nan 0.000 0.445 270 L N -0.085 121.036 121.223 -0.171 0.000 2.129 270 L HA -0.238 4.101 4.340 -0.000 0.000 0.212 270 L C 2.318 179.106 176.870 -0.137 0.000 1.087 270 L CA 1.668 56.382 54.840 -0.210 0.000 0.757 270 L CB -0.814 41.174 42.059 -0.119 0.000 0.896 270 L HN 0.345 nan 8.230 nan 0.000 0.434 271 D N -0.476 119.868 120.400 -0.093 0.000 2.117 271 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 271 D C 2.351 178.596 176.300 -0.093 0.000 0.987 271 D CA 1.276 55.233 54.000 -0.072 0.000 0.829 271 D CB -0.134 40.636 40.800 -0.051 0.000 0.961 271 D HN 0.129 nan 8.370 nan 0.000 0.460 272 V N 0.506 120.332 119.914 -0.147 0.000 2.358 272 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 272 V C 2.663 178.699 176.094 -0.096 0.000 1.047 272 V CA 0.834 63.024 62.300 -0.184 0.000 1.035 272 V CB -0.362 31.247 31.823 -0.358 0.000 0.658 272 V HN 0.042 nan 8.190 nan 0.000 0.452 273 V N 0.952 120.782 119.914 -0.139 0.000 2.287 273 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 273 V C 2.131 178.219 176.094 -0.011 0.000 1.053 273 V CA 2.670 64.910 62.300 -0.099 0.000 1.027 273 V CB -0.955 30.724 31.823 -0.239 0.000 0.646 273 V HN 0.681 nan 8.190 nan 0.000 0.447 274 N N 0.180 118.858 118.700 -0.036 0.000 2.120 274 N HA -0.156 4.583 4.740 -0.000 0.000 0.188 274 N C 1.962 177.465 175.510 -0.012 0.000 1.024 274 N CA 1.190 54.234 53.050 -0.010 0.000 0.852 274 N CB -0.329 38.149 38.487 -0.015 0.000 1.003 274 N HN 0.495 nan 8.380 nan 0.000 0.424 275 A N 1.120 123.930 122.820 -0.017 0.000 1.883 275 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 275 A C 1.986 179.541 177.584 -0.049 0.000 1.186 275 A CA 1.192 53.212 52.037 -0.029 0.000 0.624 275 A CB -0.972 18.014 19.000 -0.023 0.000 0.822 275 A HN 0.291 nan 8.150 nan 0.000 0.444 276 F N 0.918 120.806 119.950 -0.104 0.000 2.075 276 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 276 F C 2.829 178.523 175.800 -0.178 0.000 1.113 276 F CA 1.957 59.881 58.000 -0.126 0.000 1.218 276 F CB -0.363 38.563 39.000 -0.123 0.000 0.984 276 F HN 0.199 nan 8.300 nan 0.000 0.472 277 S N -0.059 115.670 115.700 0.047 0.000 2.374 277 S HA -0.318 4.152 4.470 -0.000 0.000 0.227 277 S C 2.016 176.540 174.600 -0.126 0.000 1.037 277 S CA 1.835 60.012 58.200 -0.038 0.000 1.024 277 S CB -0.479 62.721 63.200 0.000 0.000 0.861 277 S HN 0.422 nan 8.310 nan 0.000 0.456 278 K N 1.384 121.719 120.400 -0.109 0.000 2.057 278 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 278 K C 2.135 178.636 176.600 -0.165 0.000 1.049 278 K CA 1.336 57.555 56.287 -0.112 0.000 0.931 278 K CB -0.408 32.047 32.500 -0.075 0.000 0.714 278 K HN 0.270 nan 8.250 nan 0.000 0.440 279 A N 0.938 123.609 122.820 -0.249 0.000 1.930 279 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 279 A C 2.369 179.720 177.584 -0.388 0.000 1.175 279 A CA 1.387 53.253 52.037 -0.284 0.000 0.627 279 A CB -0.869 17.883 19.000 -0.414 0.000 0.815 279 A HN 0.737 nan 8.150 nan 0.000 0.443 280 C N -2.363 116.533 119.300 -0.673 0.000 2.673 280 C HA 0.548 5.008 4.460 -0.000 0.000 0.274 280 C C 1.733 176.481 174.990 -0.405 0.000 1.276 280 C CA -0.147 58.299 59.018 -0.952 0.000 1.701 280 C CB -1.051 25.664 27.740 -1.708 0.000 1.836 280 C HN 1.605 nan 8.230 nan 0.000 0.596 281 G N 1.453 110.114 108.800 -0.232 0.000 2.179 281 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.257 281 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.257 281 G C -0.127 174.711 174.900 -0.103 0.000 1.010 281 G CA 0.935 45.965 45.100 -0.117 0.000 0.736 281 G HN 1.109 nan 8.290 nan 0.000 0.513 282 K N -1.683 118.637 120.400 -0.134 0.000 2.607 282 K HA 0.657 4.977 4.320 -0.000 0.000 0.287 282 K C -3.454 173.100 176.600 -0.077 0.000 0.996 282 K CA -2.032 54.202 56.287 -0.090 0.000 0.876 282 K CB 1.809 34.258 32.500 -0.084 0.000 1.496 282 K HN -0.070 nan 8.250 nan 0.000 0.415 283 P HA 0.087 nan 4.420 nan 0.000 0.276 283 P C -0.300 176.986 177.300 -0.024 0.000 1.253 283 P CA -0.431 62.652 63.100 -0.028 0.000 0.766 283 P CB 0.911 32.592 31.700 -0.031 0.000 0.845 284 V N 4.451 124.371 119.914 0.009 0.000 2.479 284 V HA 0.009 4.129 4.120 -0.000 0.000 0.281 284 V C 1.117 177.231 176.094 0.034 0.000 1.031 284 V CA -0.011 62.303 62.300 0.024 0.000 1.038 284 V CB -0.430 31.425 31.823 0.052 0.000 0.981 284 V HN 0.539 nan 8.190 nan 0.000 0.478 285 N N 4.487 123.182 118.700 -0.009 0.000 2.513 285 N HA 0.374 5.114 4.740 -0.000 0.000 0.268 285 N C -0.794 174.717 175.510 0.002 0.000 1.180 285 N CA 0.031 53.046 53.050 -0.058 0.000 0.948 285 N CB 0.395 38.858 38.487 -0.039 0.000 1.083 285 N HN 0.637 nan 8.380 nan 0.000 0.455 286 Y N -0.205 120.034 120.300 -0.103 0.000 2.689 286 Y HA 0.535 5.085 4.550 0.000 0.000 0.333 286 Y C -1.068 174.712 175.900 -0.200 0.000 1.208 286 Y CA -1.119 56.850 58.100 -0.218 0.000 1.055 286 Y CB 0.975 39.215 38.460 -0.367 0.000 1.304 286 Y HN 0.602 nan 8.280 nan 0.000 0.455 287 H N -0.682 118.340 119.070 -0.080 0.000 2.990 287 H HA 0.545 5.101 4.556 0.000 0.000 0.336 287 H C -2.179 173.010 175.328 -0.232 0.000 1.306 287 H CA -1.296 54.657 56.048 -0.159 0.000 1.118 287 H CB 1.645 31.375 29.762 -0.055 0.000 1.856 287 H HN 0.616 nan 8.280 nan 0.000 0.538 288 F N 0.769 120.866 119.950 0.246 0.000 2.404 288 F HA 0.670 5.197 4.527 -0.000 0.000 0.339 288 F C 0.669 176.598 175.800 0.215 0.000 1.105 288 F CA -0.014 58.067 58.000 0.136 0.000 1.087 288 F CB 1.742 40.810 39.000 0.112 0.000 1.143 288 F HN 0.806 nan 8.300 nan 0.000 0.491 289 A N 3.823 126.823 122.820 0.299 0.000 2.437 289 A HA 0.921 5.241 4.320 -0.000 0.000 0.292 289 A C -2.769 174.955 177.584 0.233 0.000 1.173 289 A CA -1.990 50.223 52.037 0.293 0.000 0.785 289 A CB 1.245 20.444 19.000 0.331 0.000 1.351 289 A HN 0.430 nan 8.150 nan 0.000 0.431 290 P HA 0.314 nan 4.420 nan 0.000 0.275 290 P C -0.550 176.792 177.300 0.070 0.000 1.266 290 P CA -0.474 62.672 63.100 0.077 0.000 0.793 290 P CB 0.337 32.056 31.700 0.030 0.000 1.074 291 R N 0.392 120.898 120.500 0.010 0.000 2.623 291 R HA 0.080 4.420 4.340 -0.000 0.000 0.271 291 R C 0.896 177.188 176.300 -0.014 0.000 1.043 291 R CA 0.129 56.253 56.100 0.040 0.000 1.083 291 R CB 0.155 30.454 30.300 -0.001 0.000 0.974 291 R HN 0.429 nan 8.270 nan 0.000 0.436 292 R N 2.854 123.357 120.500 0.005 0.000 2.234 292 R HA 0.008 4.348 4.340 -0.000 0.000 0.324 292 R C -0.416 175.864 176.300 -0.032 0.000 1.054 292 R CA -0.402 55.585 56.100 -0.188 0.000 0.912 292 R CB 0.776 30.811 30.300 -0.442 0.000 1.030 292 R HN 0.528 nan 8.270 nan 0.000 0.455 293 E N 2.602 122.761 120.200 -0.068 0.000 2.652 293 E HA -0.104 4.246 4.350 -0.000 0.000 0.255 293 E C 0.709 177.321 176.600 0.020 0.000 0.952 293 E CA 1.998 58.391 56.400 -0.013 0.000 0.947 293 E CB 0.662 30.345 29.700 -0.028 0.000 0.912 293 E HN 0.992 nan 8.360 nan 0.000 0.489 294 G N 4.532 113.362 108.800 0.050 0.000 2.317 294 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.227 294 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.227 294 G C 0.073 175.032 174.900 0.098 0.000 1.042 294 G CA 0.097 45.236 45.100 0.064 0.000 0.623 294 G HN 0.594 nan 8.290 nan 0.000 0.509 295 D N 1.193 121.666 120.400 0.121 0.000 2.571 295 D HA 0.356 4.996 4.640 -0.000 0.000 0.231 295 D C 0.855 177.224 176.300 0.116 0.000 1.133 295 D CA 0.609 54.698 54.000 0.149 0.000 0.862 295 D CB 0.511 41.436 40.800 0.208 0.000 1.179 295 D HN 0.446 nan 8.370 nan 0.000 0.474 296 L N 4.347 125.633 121.223 0.105 0.000 2.325 296 L HA 0.262 4.602 4.340 -0.000 0.000 0.278 296 L C -1.092 175.695 176.870 -0.139 0.000 1.023 296 L CA -1.685 53.198 54.840 0.073 0.000 0.811 296 L CB 1.672 43.879 42.059 0.248 0.000 1.249 296 L HN 0.248 nan 8.230 nan 0.000 0.431 297 P HA -0.119 nan 4.420 nan 0.000 0.214 297 P C -0.150 176.987 177.300 -0.271 0.000 1.163 297 P CA 1.050 63.825 63.100 -0.542 0.000 0.889 297 P CB 0.269 31.823 31.700 -0.244 0.000 0.790 298 A N -2.008 120.771 122.820 -0.069 0.000 2.605 298 A HA 0.671 4.991 4.320 -0.000 0.000 0.294 298 A C -1.762 175.843 177.584 0.036 0.000 1.062 298 A CA -0.571 51.455 52.037 -0.018 0.000 0.682 298 A CB 0.764 19.827 19.000 0.104 0.000 1.278 298 A HN 0.237 nan 8.150 nan 0.000 0.410 299 Y N -2.559 117.721 120.300 -0.033 0.000 2.687 299 Y HA 0.677 5.227 4.550 -0.000 0.000 0.338 299 Y C -1.439 174.408 175.900 -0.089 0.000 1.189 299 Y CA -1.435 56.431 58.100 -0.390 0.000 1.097 299 Y CB -0.085 37.969 38.460 -0.677 0.000 1.342 299 Y HN 1.723 nan 8.280 nan 0.000 0.461 300 W N 0.941 122.177 121.300 -0.106 0.000 2.959 300 W HA 0.961 5.621 4.660 -0.000 0.000 0.358 300 W C -1.647 174.670 176.519 -0.335 0.000 1.228 300 W CA -1.531 55.731 57.345 -0.137 0.000 1.183 300 W CB 0.857 30.204 29.460 -0.188 0.000 1.467 300 W HN 0.918 nan 8.180 nan 0.000 0.578 301 A N 1.050 123.560 122.820 -0.518 0.000 2.279 301 A HA 0.467 4.787 4.320 -0.000 0.000 0.303 301 A C -0.833 176.634 177.584 -0.195 0.000 1.108 301 A CA -0.268 51.324 52.037 -0.743 0.000 0.830 301 A CB 0.818 19.130 19.000 -1.147 0.000 1.106 301 A HN 0.626 nan 8.150 nan 0.000 0.493 302 D N 1.559 121.866 120.400 -0.155 0.000 2.485 302 D HA 0.438 5.077 4.640 -0.000 0.000 0.229 302 D C 0.205 176.500 176.300 -0.010 0.000 1.101 302 D CA 0.011 53.980 54.000 -0.051 0.000 0.906 302 D CB 0.894 41.642 40.800 -0.086 0.000 1.019 302 D HN 0.459 nan 8.370 nan 0.000 0.516 303 A N 2.858 125.692 122.820 0.023 0.000 2.797 303 A HA 0.128 4.448 4.320 -0.000 0.000 0.287 303 A C 1.692 179.351 177.584 0.125 0.000 1.369 303 A CA 0.002 52.105 52.037 0.110 0.000 0.968 303 A CB -0.359 18.730 19.000 0.147 0.000 1.069 303 A HN 0.472 nan 8.150 nan 0.000 0.571 304 S N -0.059 115.695 115.700 0.089 0.000 2.428 304 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 304 S C 1.825 176.500 174.600 0.125 0.000 1.014 304 S CA 1.244 59.494 58.200 0.084 0.000 0.957 304 S CB -0.239 62.994 63.200 0.056 0.000 0.784 304 S HN 0.612 nan 8.310 nan 0.000 0.499 305 K N 1.542 122.046 120.400 0.173 0.000 2.057 305 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 305 K C 2.302 179.095 176.600 0.323 0.000 1.049 305 K CA 1.142 57.578 56.287 0.248 0.000 0.931 305 K CB -0.573 32.078 32.500 0.251 0.000 0.714 305 K HN 0.462 nan 8.250 nan 0.000 0.440 306 A N 1.376 124.381 122.820 0.309 0.000 1.930 306 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 306 A C 1.926 179.597 177.584 0.146 0.000 1.175 306 A CA 1.736 53.844 52.037 0.119 0.000 0.627 306 A CB -0.542 18.637 19.000 0.297 0.000 0.815 306 A HN 0.430 nan 8.150 nan 0.000 0.443 307 D N 0.064 120.566 120.400 0.169 0.000 2.077 307 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 307 D C 2.271 178.613 176.300 0.069 0.000 0.989 307 D CA 1.646 55.699 54.000 0.089 0.000 0.831 307 D CB -0.153 40.672 40.800 0.042 0.000 0.979 307 D HN 0.551 nan 8.370 nan 0.000 0.449 308 R N 0.801 121.349 120.500 0.080 0.000 2.103 308 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 308 R C 2.385 178.726 176.300 0.070 0.000 1.132 308 R CA 1.626 57.768 56.100 0.069 0.000 0.925 308 R CB -0.761 29.585 30.300 0.077 0.000 0.842 308 R HN 0.343 nan 8.270 nan 0.000 0.430 309 E N 0.819 121.080 120.200 0.103 0.000 2.107 309 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 309 E C 1.881 178.491 176.600 0.016 0.000 0.982 309 E CA 0.937 57.396 56.400 0.098 0.000 0.809 309 E CB 0.041 29.873 29.700 0.221 0.000 0.756 309 E HN 0.372 nan 8.360 nan 0.000 0.459 310 L N 0.107 121.303 121.223 -0.045 0.000 2.766 310 L HA 0.205 4.545 4.340 -0.000 0.000 0.242 310 L C 0.460 177.344 176.870 0.022 0.000 1.136 310 L CA -0.262 54.533 54.840 -0.073 0.000 0.933 310 L CB 0.151 42.072 42.059 -0.229 0.000 1.241 310 L HN 0.094 nan 8.230 nan 0.000 0.522 311 N N -0.091 118.635 118.700 0.045 0.000 2.782 311 N HA -0.250 4.490 4.740 -0.000 0.000 0.251 311 N C -0.592 174.970 175.510 0.087 0.000 1.101 311 N CA 0.476 53.555 53.050 0.047 0.000 0.764 311 N CB -1.211 37.294 38.487 0.031 0.000 1.122 311 N HN 0.515 nan 8.380 nan 0.000 0.561 312 W N 1.704 122.955 121.300 -0.083 0.000 2.551 312 W HA 0.641 5.301 4.660 -0.000 0.000 0.330 312 W C 0.133 176.621 176.519 -0.052 0.000 1.063 312 W CA -0.547 56.754 57.345 -0.074 0.000 1.222 312 W CB 0.736 30.131 29.460 -0.108 0.000 1.349 312 W HN 0.257 nan 8.180 nan 0.000 0.536 313 R N 4.624 124.339 120.500 -1.308 0.000 2.663 313 R HA 0.484 4.824 4.340 -0.000 0.000 0.267 313 R C -1.296 174.207 176.300 -1.328 0.000 1.038 313 R CA -0.834 54.441 56.100 -1.375 0.000 0.886 313 R CB 0.702 30.662 30.300 -0.567 0.000 1.249 313 R HN 0.653 nan 8.270 nan 0.000 0.463 314 V N 0.488 119.790 119.914 -1.020 0.000 2.557 314 V HA 0.165 4.285 4.120 -0.000 0.000 0.301 314 V C 0.941 176.847 176.094 -0.313 0.000 1.026 314 V CA 0.877 62.884 62.300 -0.488 0.000 1.137 314 V CB 0.704 32.391 31.823 -0.226 0.000 0.917 314 V HN 1.021 nan 8.190 nan 0.000 0.484 315 T N 1.556 115.977 114.554 -0.221 0.000 3.044 315 T HA 0.414 4.764 4.350 -0.000 0.000 0.260 315 T C 0.522 175.137 174.700 -0.141 0.000 1.019 315 T CA -0.447 61.551 62.100 -0.171 0.000 0.921 315 T CB 0.036 68.813 68.868 -0.151 0.000 1.053 315 T HN 0.676 nan 8.240 nan 0.000 0.533 316 R N 2.231 122.651 120.500 -0.134 0.000 2.664 316 R HA 0.642 4.982 4.340 -0.000 0.000 0.286 316 R C 0.415 176.688 176.300 -0.045 0.000 0.967 316 R CA -0.360 55.656 56.100 -0.141 0.000 0.933 316 R CB 1.529 31.642 30.300 -0.311 0.000 1.146 316 R HN 0.401 nan 8.270 nan 0.000 0.468 317 T N -0.835 113.705 114.554 -0.023 0.000 2.862 317 T HA 0.163 4.513 4.350 -0.000 0.000 0.276 317 T C 1.008 175.746 174.700 0.065 0.000 0.974 317 T CA -0.760 61.345 62.100 0.008 0.000 0.966 317 T CB 0.639 69.499 68.868 -0.015 0.000 1.072 317 T HN 0.400 nan 8.240 nan 0.000 0.538 318 L N 0.428 121.679 121.223 0.046 0.000 2.093 318 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 318 L C 1.967 178.862 176.870 0.042 0.000 1.085 318 L CA 1.918 56.791 54.840 0.056 0.000 0.755 318 L CB -1.129 40.944 42.059 0.024 0.000 0.904 318 L HN 0.702 nan 8.230 nan 0.000 0.435 319 D N 0.089 120.499 120.400 0.016 0.000 2.088 319 D HA -0.221 4.419 4.640 -0.000 0.000 0.191 319 D C 2.038 178.351 176.300 0.022 0.000 0.992 319 D CA 1.937 55.936 54.000 -0.002 0.000 0.831 319 D CB -0.161 40.626 40.800 -0.021 0.000 0.973 319 D HN 0.527 nan 8.370 nan 0.000 0.447 320 E N 0.189 120.417 120.200 0.047 0.000 2.097 320 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 320 E C 2.270 178.987 176.600 0.196 0.000 1.000 320 E CA 0.749 57.204 56.400 0.091 0.000 0.804 320 E CB -0.183 29.548 29.700 0.052 0.000 0.740 320 E HN 0.273 nan 8.360 nan 0.000 0.454 321 M N 0.372 120.118 119.600 0.243 0.000 2.144 321 M HA -0.236 4.244 4.480 -0.000 0.000 0.260 321 M C 2.382 178.747 176.300 0.108 0.000 1.067 321 M CA 1.658 57.069 55.300 0.184 0.000 1.095 321 M CB -0.198 32.496 32.600 0.157 0.000 1.365 321 M HN 0.220 nan 8.290 nan 0.000 0.406 322 A N -0.433 122.435 122.820 0.080 0.000 1.874 322 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 322 A C 1.863 179.399 177.584 -0.080 0.000 1.189 322 A CA 1.117 53.167 52.037 0.021 0.000 0.615 322 A CB -0.538 18.420 19.000 -0.070 0.000 0.830 322 A HN 0.516 nan 8.150 nan 0.000 0.443 323 Q N 0.229 120.012 119.800 -0.028 0.000 2.002 323 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 323 Q C 1.463 177.544 176.000 0.136 0.000 0.988 323 Q CA 1.741 57.557 55.803 0.022 0.000 0.843 323 Q CB -0.317 28.428 28.738 0.012 0.000 0.908 323 Q HN 0.562 nan 8.270 nan 0.000 0.420 324 D N -0.281 120.223 120.400 0.172 0.000 2.218 324 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 324 D C 1.708 178.186 176.300 0.296 0.000 0.976 324 D CA 1.281 55.431 54.000 0.250 0.000 0.853 324 D CB -0.231 40.747 40.800 0.296 0.000 0.939 324 D HN 0.234 nan 8.370 nan 0.000 0.481 325 T N -0.173 114.546 114.554 0.274 0.000 2.896 325 T HA -0.109 4.241 4.350 -0.000 0.000 0.263 325 T C 1.576 176.564 174.700 0.481 0.000 1.050 325 T CA 0.386 62.717 62.100 0.384 0.000 1.140 325 T CB -0.126 68.998 68.868 0.426 0.000 0.877 325 T HN 0.399 nan 8.240 nan 0.000 0.457 326 W N 1.480 122.868 121.300 0.148 0.000 2.388 326 W HA -0.144 4.516 4.660 -0.000 0.000 0.294 326 W C 2.133 178.756 176.519 0.173 0.000 1.212 326 W CA 1.048 58.446 57.345 0.089 0.000 1.271 326 W CB -0.424 28.874 29.460 -0.269 0.000 1.126 326 W HN 0.448 nan 8.180 nan 0.000 0.535 327 H N -0.417 118.626 119.070 -0.044 0.000 2.319 327 H HA -0.288 4.268 4.556 -0.000 0.000 0.299 327 H C 2.334 177.630 175.328 -0.054 0.000 1.092 327 H CA 2.155 58.125 56.048 -0.130 0.000 1.302 327 H CB -1.188 28.603 29.762 0.047 0.000 1.373 327 H HN 0.346 nan 8.280 nan 0.000 0.497 328 W N 1.798 123.087 121.300 -0.018 0.000 2.332 328 W HA -0.284 4.376 4.660 0.000 0.000 0.321 328 W C 2.352 178.807 176.519 -0.106 0.000 1.219 328 W CA 1.472 58.789 57.345 -0.046 0.000 1.277 328 W CB -0.435 29.045 29.460 0.034 0.000 1.161 328 W HN 0.312 nan 8.180 nan 0.000 0.476 329 Q N 1.719 121.354 119.800 -0.275 0.000 2.112 329 Q HA -0.273 4.067 4.340 -0.000 0.000 0.206 329 Q C 2.467 178.146 176.000 -0.535 0.000 0.987 329 Q CA 3.734 59.255 55.803 -0.471 0.000 0.858 329 Q CB -0.798 27.911 28.738 -0.049 0.000 0.905 329 Q HN 0.327 nan 8.270 nan 0.000 0.420 330 S N -0.915 114.375 115.700 -0.683 0.000 2.406 330 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 330 S C 1.894 176.164 174.600 -0.550 0.000 1.020 330 S CA 0.759 58.486 58.200 -0.789 0.000 0.965 330 S CB -0.201 62.188 63.200 -1.352 0.000 0.798 330 S HN 0.462 nan 8.310 nan 0.000 0.488 331 R N 0.107 120.287 120.500 -0.534 0.000 2.200 331 R HA 0.185 4.525 4.340 -0.000 0.000 0.208 331 R C 0.379 176.156 176.300 -0.872 0.000 1.033 331 R CA 0.894 56.628 56.100 -0.610 0.000 1.000 331 R CB 0.028 29.965 30.300 -0.605 0.000 0.906 331 R HN 0.562 nan 8.270 nan 0.000 0.462 332 H N -0.510 118.213 119.070 -0.578 0.000 2.511 332 H HA 0.161 4.717 4.556 -0.000 0.000 0.228 332 H C -2.023 172.879 175.328 -0.709 0.000 1.424 332 H CA -1.616 54.035 56.048 -0.662 0.000 1.321 332 H CB 1.256 30.460 29.762 -0.930 0.000 1.720 332 H HN 0.051 nan 8.280 nan 0.000 0.512 333 P HA -0.157 nan 4.420 nan 0.000 0.220 333 P C 1.208 178.347 177.300 -0.269 0.000 1.144 333 P CA 1.188 64.086 63.100 -0.337 0.000 0.800 333 P CB 0.522 32.078 31.700 -0.239 0.000 0.772 334 Q N -0.960 118.697 119.800 -0.239 0.000 2.282 334 Q HA 0.275 4.615 4.340 -0.000 0.000 0.206 334 Q C 1.320 177.220 176.000 -0.167 0.000 0.878 334 Q CA 0.491 56.198 55.803 -0.160 0.000 0.944 334 Q CB 0.285 28.961 28.738 -0.103 0.000 1.100 334 Q HN 0.247 nan 8.270 nan 0.000 0.509 335 G N 0.832 109.441 108.800 -0.318 0.000 2.553 335 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.242 335 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.242 335 G C -0.850 173.930 174.900 -0.199 0.000 1.277 335 G CA -0.518 44.386 45.100 -0.327 0.000 0.910 335 G HN 0.210 nan 8.290 nan 0.000 0.576 336 Y N 2.239 122.593 120.300 0.090 0.000 2.319 336 Y HA 0.486 5.036 4.550 -0.000 0.000 0.328 336 Y C -1.202 174.713 175.900 0.025 0.000 1.133 336 Y CA -1.228 56.915 58.100 0.072 0.000 1.265 336 Y CB 0.691 39.199 38.460 0.081 0.000 1.218 336 Y HN 0.397 nan 8.280 nan 0.000 0.508 337 P HA 0.021 nan 4.420 nan 0.000 0.269 337 P C -0.572 176.770 177.300 0.070 0.000 1.215 337 P CA -0.136 63.018 63.100 0.091 0.000 0.780 337 P CB 0.892 32.634 31.700 0.069 0.000 0.898 338 D N 0.000 120.427 120.400 0.044 0.000 6.856 338 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 338 D CA 0.000 54.018 54.000 0.030 0.000 0.868 338 D CB 0.000 40.814 40.800 0.023 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683