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 3dug_1_B DATA FIRST_RESID 5 DATA SEQUENCE DFLIKSKGYL DIQTGEIIKA DLLIRNGKIA EIGKINTKDA TVISIPDLIL DATA SEQUENCE IPGLMDSHVH IVGNDSKGEE SIADSSHMGT VWGVVNAEKT LMAGFTTVRN DATA SEQUENCE VGAANYADVS VRDAIERGVI NGPTMLVSGP ALGITGGHcD HNLLPPEFNY DATA SEQUENCE SSEGVVDSPW EARKMVRKNR KYGADLIXFc ATGGVMSRNT DVNAKQFTLE DATA SEQUENCE EMKAIVDEAH NHGMKVAAHA HGLIGIKAAI KAGVDSVEHA SFIDDETIDM DATA SEQUENCE AIKNNTVLSM DIFVSDYILG EGAKAGIREE SLNKERLVGK KQRENFMNAH DATA SEQUENCE RRGAIITFGT DAGIFDHGDN AKQFAYMVEW GMTPLEAIQA STIKTATLFG DATA SEQUENCE IENIGQIKEG FDADIVGVIE NPLANIRTLE EVAFVMKEGK VYKR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 175.978 176.300 -0.536 0.000 2.045 5 D CA 0.000 53.836 54.000 -0.273 0.000 0.868 5 D CB 0.000 40.720 40.800 -0.133 0.000 0.688 6 F N 0.919 120.877 119.950 0.013 0.000 2.547 6 F HA 0.480 5.013 4.527 0.010 0.000 0.316 6 F C -0.752 175.053 175.800 0.008 0.000 1.121 6 F CA -0.853 57.157 58.000 0.016 0.000 0.911 6 F CB 1.761 40.783 39.000 0.036 0.000 1.179 6 F HN 0.082 nan 8.300 nan 0.000 0.443 7 L N 5.295 126.621 121.223 0.172 0.000 2.287 7 L HA 0.553 4.899 4.340 0.010 0.000 0.287 7 L C -0.596 176.322 176.870 0.081 0.000 1.022 7 L CA -0.451 54.445 54.840 0.094 0.000 0.814 7 L CB 1.083 43.168 42.059 0.044 0.000 1.217 7 L HN 0.548 nan 8.230 nan 0.000 0.420 8 I N 5.705 126.302 120.570 0.044 0.000 2.315 8 I HA 0.203 4.379 4.170 0.010 0.000 0.291 8 I C 0.212 176.306 176.117 -0.039 0.000 1.006 8 I CA -0.641 60.645 61.300 -0.024 0.000 1.265 8 I CB 0.808 38.783 38.000 -0.042 0.000 1.387 8 I HN 0.288 nan 8.210 nan 0.000 0.475 9 K N 5.029 125.390 120.400 -0.066 0.000 2.206 9 K HA 0.301 4.627 4.320 0.010 0.000 0.268 9 K C -0.255 176.301 176.600 -0.072 0.000 1.111 9 K CA -0.114 56.142 56.287 -0.052 0.000 0.955 9 K CB 1.134 33.608 32.500 -0.042 0.000 1.406 9 K HN 0.525 nan 8.250 nan 0.000 0.427 10 S N 1.383 117.056 115.700 -0.045 0.000 2.617 10 S HA 0.197 4.673 4.470 0.010 0.000 0.283 10 S C 1.325 175.911 174.600 -0.024 0.000 1.189 10 S CA -0.567 57.608 58.200 -0.041 0.000 1.036 10 S CB 1.280 64.481 63.200 0.002 0.000 1.014 10 S HN 0.610 nan 8.310 nan 0.000 0.522 11 K N 2.054 122.436 120.400 -0.030 0.000 2.057 11 K HA 0.062 4.387 4.320 0.010 0.000 0.207 11 K C 0.632 177.220 176.600 -0.019 0.000 1.049 11 K CA 1.226 57.498 56.287 -0.025 0.000 0.931 11 K CB -0.332 32.150 32.500 -0.029 0.000 0.714 11 K HN 0.790 nan 8.250 nan 0.000 0.440 12 G N -0.705 108.090 108.800 -0.008 0.000 2.402 12 G HA2 0.169 4.135 3.960 0.010 0.000 0.301 12 G HA3 0.169 4.135 3.960 0.010 0.000 0.301 12 G C -1.807 173.107 174.900 0.024 0.000 1.615 12 G CA -0.641 44.456 45.100 -0.006 0.000 0.889 12 G HN 0.247 nan 8.290 nan 0.000 0.647 13 Y N 1.055 121.333 120.300 -0.036 0.000 2.320 13 Y HA 0.783 5.339 4.550 0.009 0.000 0.324 13 Y C -0.025 175.849 175.900 -0.043 0.000 1.190 13 Y CA -1.658 56.420 58.100 -0.037 0.000 1.215 13 Y CB 1.531 39.972 38.460 -0.032 0.000 1.221 13 Y HN 0.559 nan 8.280 nan 0.000 0.486 14 L N 5.006 126.246 121.223 0.029 0.000 2.315 14 L HA 0.217 4.563 4.340 0.010 0.000 0.283 14 L C -0.232 176.633 176.870 -0.009 0.000 1.089 14 L CA -0.016 54.778 54.840 -0.076 0.000 0.833 14 L CB 0.118 42.154 42.059 -0.038 0.000 1.170 14 L HN 0.849 nan 8.230 nan 0.000 0.442 15 D N 4.749 125.037 120.400 -0.187 0.000 2.342 15 D HA -0.070 4.576 4.640 0.010 0.000 0.260 15 D C 1.060 177.346 176.300 -0.024 0.000 1.278 15 D CA 0.209 54.187 54.000 -0.037 0.000 0.910 15 D CB 0.731 41.468 40.800 -0.105 0.000 1.079 15 D HN 0.757 nan 8.370 nan 0.000 0.496 16 I N 3.560 124.135 120.570 0.008 0.000 3.251 16 I HA -0.173 4.003 4.170 0.010 0.000 0.277 16 I C 2.051 178.163 176.117 -0.009 0.000 1.268 16 I CA 0.351 61.645 61.300 -0.009 0.000 1.449 16 I CB 0.241 38.237 38.000 -0.006 0.000 1.083 16 I HN 0.369 nan 8.210 nan 0.000 0.464 17 Q N -0.128 119.666 119.800 -0.010 0.000 2.062 17 Q HA -0.106 4.240 4.340 0.010 0.000 0.196 17 Q C 2.302 178.297 176.000 -0.009 0.000 0.967 17 Q CA 2.220 58.018 55.803 -0.007 0.000 0.832 17 Q CB -0.476 28.256 28.738 -0.010 0.000 0.899 17 Q HN 0.594 nan 8.270 nan 0.000 0.442 18 T N -4.144 110.399 114.554 -0.020 0.000 3.010 18 T HA 0.289 4.645 4.350 0.010 0.000 0.252 18 T C 1.454 176.137 174.700 -0.028 0.000 1.047 18 T CA 1.153 63.239 62.100 -0.024 0.000 1.140 18 T CB 0.494 69.342 68.868 -0.034 0.000 0.885 18 T HN 0.389 nan 8.240 nan 0.000 0.464 19 G N 0.947 109.723 108.800 -0.040 0.000 2.253 19 G HA2 -0.201 3.765 3.960 0.010 0.000 0.209 19 G HA3 -0.201 3.765 3.960 0.010 0.000 0.209 19 G C -0.117 174.742 174.900 -0.068 0.000 0.997 19 G CA 0.057 45.130 45.100 -0.045 0.000 0.640 19 G HN 0.757 nan 8.290 nan 0.000 0.496 20 E N 0.960 121.110 120.200 -0.084 0.000 2.384 20 E HA 0.390 4.746 4.350 0.010 0.000 0.266 20 E C 0.551 177.049 176.600 -0.170 0.000 1.012 20 E CA -0.308 56.024 56.400 -0.114 0.000 0.901 20 E CB 0.444 30.075 29.700 -0.116 0.000 0.967 20 E HN 0.689 nan 8.360 nan 0.000 0.435 21 I N 2.912 123.382 120.570 -0.166 0.000 2.440 21 I HA 0.413 4.589 4.170 0.010 0.000 0.294 21 I C -0.921 175.036 176.117 -0.267 0.000 0.995 21 I CA -0.214 60.954 61.300 -0.220 0.000 1.306 21 I CB 0.937 38.852 38.000 -0.143 0.000 1.407 21 I HN 0.398 nan 8.210 nan 0.000 0.501 22 I N 5.387 125.708 120.570 -0.415 0.000 2.466 22 I HA 0.331 4.507 4.170 0.010 0.000 0.289 22 I C -0.589 175.400 176.117 -0.214 0.000 1.026 22 I CA -1.033 60.045 61.300 -0.371 0.000 1.078 22 I CB 1.767 39.414 38.000 -0.588 0.000 1.249 22 I HN 0.563 nan 8.210 nan 0.000 0.429 23 K N 6.134 126.473 120.400 -0.101 0.000 2.363 23 K HA 0.654 4.980 4.320 0.010 0.000 0.289 23 K C -0.810 175.801 176.600 0.019 0.000 1.063 23 K CA 0.245 56.513 56.287 -0.031 0.000 0.967 23 K CB 0.411 32.894 32.500 -0.028 0.000 0.987 23 K HN 0.703 nan 8.250 nan 0.000 0.473 24 A N 3.572 126.440 122.820 0.080 0.000 2.515 24 A HA 0.602 4.928 4.320 0.010 0.000 0.299 24 A C -1.625 176.016 177.584 0.095 0.000 1.179 24 A CA -0.899 51.211 52.037 0.120 0.000 0.656 24 A CB 1.019 20.169 19.000 0.250 0.000 1.306 24 A HN 0.639 nan 8.150 nan 0.000 0.459 25 D N -0.063 120.376 120.400 0.066 0.000 2.433 25 D HA 0.673 5.318 4.640 0.010 0.000 0.236 25 D C -1.180 175.124 176.300 0.007 0.000 1.026 25 D CA -0.024 53.995 54.000 0.032 0.000 0.884 25 D CB 1.782 42.593 40.800 0.019 0.000 1.384 25 D HN 0.435 nan 8.370 nan 0.000 0.477 26 L N 1.643 122.863 121.223 -0.005 0.000 2.349 26 L HA 0.423 4.769 4.340 0.010 0.000 0.278 26 L C -0.804 176.075 176.870 0.015 0.000 0.996 26 L CA -1.011 53.814 54.840 -0.024 0.000 0.825 26 L CB 1.776 43.804 42.059 -0.051 0.000 1.243 26 L HN 0.069 nan 8.230 nan 0.000 0.412 27 L N 5.060 126.293 121.223 0.016 0.000 2.289 27 L HA 0.567 4.913 4.340 0.010 0.000 0.285 27 L C -0.668 176.237 176.870 0.059 0.000 1.049 27 L CA -0.045 54.820 54.840 0.041 0.000 0.804 27 L CB 1.079 43.154 42.059 0.025 0.000 1.195 27 L HN 0.325 nan 8.230 nan 0.000 0.428 28 I N 5.796 126.431 120.570 0.107 0.000 2.411 28 I HA 0.443 4.619 4.170 0.010 0.000 0.284 28 I C -0.305 175.891 176.117 0.133 0.000 1.012 28 I CA -0.415 60.966 61.300 0.135 0.000 1.119 28 I CB 1.289 39.413 38.000 0.206 0.000 1.261 28 I HN 0.698 nan 8.210 nan 0.000 0.448 29 R N 4.703 125.257 120.500 0.090 0.000 2.561 29 R HA 0.555 4.901 4.340 0.010 0.000 0.297 29 R C -0.400 175.941 176.300 0.069 0.000 0.969 29 R CA -0.677 55.465 56.100 0.069 0.000 0.879 29 R CB 1.153 31.474 30.300 0.035 0.000 1.178 29 R HN 0.424 nan 8.270 nan 0.000 0.445 30 N N 1.607 120.349 118.700 0.070 0.000 2.714 30 N HA -0.215 4.531 4.740 0.010 0.000 0.252 30 N C 0.671 176.220 175.510 0.065 0.000 1.014 30 N CA 1.716 54.802 53.050 0.061 0.000 0.735 30 N CB -1.112 37.399 38.487 0.040 0.000 0.924 30 N HN 1.206 nan 8.380 nan 0.000 0.540 31 G N -1.893 106.957 108.800 0.083 0.000 2.148 31 G HA2 -0.364 3.602 3.960 0.010 0.000 0.254 31 G HA3 -0.364 3.602 3.960 0.010 0.000 0.254 31 G C 0.031 174.973 174.900 0.070 0.000 0.981 31 G CA 1.074 46.219 45.100 0.075 0.000 0.670 31 G HN 0.556 nan 8.290 nan 0.000 0.528 32 K N -0.627 119.815 120.400 0.071 0.000 2.385 32 K HA 0.698 5.024 4.320 0.010 0.000 0.248 32 K C 0.276 176.919 176.600 0.071 0.000 0.955 32 K CA -0.916 55.414 56.287 0.072 0.000 0.816 32 K CB 1.727 34.265 32.500 0.062 0.000 1.250 32 K HN 0.131 nan 8.250 nan 0.000 0.434 33 I N 3.002 123.613 120.570 0.070 0.000 2.406 33 I HA 0.012 4.188 4.170 0.010 0.000 0.293 33 I C 1.012 177.149 176.117 0.034 0.000 1.101 33 I CA 0.021 61.344 61.300 0.038 0.000 1.334 33 I CB 0.796 38.795 38.000 -0.002 0.000 1.421 33 I HN 0.800 nan 8.210 nan 0.000 0.513 34 A N 6.247 129.085 122.820 0.031 0.000 1.855 34 A HA 0.082 4.408 4.320 0.010 0.000 0.213 34 A C 0.897 178.487 177.584 0.011 0.000 1.195 34 A CA 0.941 52.994 52.037 0.026 0.000 0.610 34 A CB 0.131 19.148 19.000 0.028 0.000 0.837 34 A HN 0.653 nan 8.150 nan 0.000 0.444 35 E N -0.790 119.410 120.200 -0.000 0.000 2.248 35 E HA 0.618 4.974 4.350 0.010 0.000 0.267 35 E C -1.648 174.934 176.600 -0.031 0.000 0.877 35 E CA -0.354 56.041 56.400 -0.008 0.000 0.759 35 E CB 2.010 31.711 29.700 0.002 0.000 1.182 35 E HN 0.357 nan 8.360 nan 0.000 0.418 36 I N 1.351 121.900 120.570 -0.035 0.000 2.466 36 I HA 0.569 4.745 4.170 0.010 0.000 0.289 36 I C 0.619 176.741 176.117 0.010 0.000 1.026 36 I CA -0.344 60.927 61.300 -0.048 0.000 1.078 36 I CB 1.784 39.714 38.000 -0.116 0.000 1.249 36 I HN 0.817 nan 8.210 nan 0.000 0.429 37 G N 5.898 114.719 108.800 0.035 0.000 2.254 37 G HA2 -0.089 3.877 3.960 0.010 0.000 0.193 37 G HA3 -0.089 3.877 3.960 0.010 0.000 0.193 37 G C -0.893 174.026 174.900 0.032 0.000 1.233 37 G CA -0.765 44.364 45.100 0.049 0.000 1.290 37 G HN 0.451 nan 8.290 nan 0.000 0.517 38 K N 0.684 121.098 120.400 0.022 0.000 2.234 38 K HA 0.619 4.945 4.320 0.010 0.000 0.277 38 K C -0.887 175.720 176.600 0.011 0.000 1.038 38 K CA -0.227 56.069 56.287 0.015 0.000 0.888 38 K CB 1.194 33.701 32.500 0.011 0.000 1.091 38 K HN 0.366 nan 8.250 nan 0.000 0.467 39 I N 1.821 122.396 120.570 0.009 0.000 2.545 39 I HA 0.147 4.323 4.170 0.010 0.000 0.292 39 I C 0.074 176.193 176.117 0.004 0.000 1.040 39 I CA -0.922 60.381 61.300 0.006 0.000 1.068 39 I CB 1.463 39.467 38.000 0.007 0.000 1.251 39 I HN 0.377 nan 8.210 nan 0.000 0.424 40 N N 3.490 122.191 118.700 0.002 0.000 2.416 40 N HA -0.022 4.724 4.740 0.010 0.000 0.271 40 N C -0.220 175.289 175.510 -0.002 0.000 1.245 40 N CA 0.251 53.301 53.050 -0.000 0.000 0.940 40 N CB 0.502 38.988 38.487 -0.001 0.000 1.175 40 N HN 0.742 nan 8.380 nan 0.000 0.483 41 T N 2.321 116.873 114.554 -0.003 0.000 2.784 41 T HA 0.098 4.454 4.350 0.010 0.000 0.291 41 T C 0.872 175.566 174.700 -0.010 0.000 0.942 41 T CA 0.323 62.420 62.100 -0.006 0.000 1.161 41 T CB 0.392 69.258 68.868 -0.004 0.000 0.885 41 T HN 0.667 nan 8.240 nan 0.000 0.534 42 K N 2.708 123.099 120.400 -0.015 0.000 2.625 42 K HA 0.203 4.528 4.320 0.010 0.000 0.202 42 K C 0.882 177.466 176.600 -0.027 0.000 1.412 42 K CA -0.030 56.246 56.287 -0.018 0.000 0.989 42 K CB 0.452 32.942 32.500 -0.016 0.000 1.682 42 K HN 0.550 nan 8.250 nan 0.000 0.496 43 D N 0.170 120.548 120.400 -0.036 0.000 2.634 43 D HA 0.250 4.896 4.640 0.010 0.000 0.262 43 D C 0.110 176.369 176.300 -0.069 0.000 1.354 43 D CA 0.836 54.807 54.000 -0.048 0.000 1.028 43 D CB 0.456 41.226 40.800 -0.050 0.000 1.061 43 D HN 0.302 nan 8.370 nan 0.000 0.387 44 A N -0.592 122.167 122.820 -0.102 0.000 2.616 44 A HA 0.619 4.945 4.320 0.010 0.000 0.253 44 A C -0.153 177.338 177.584 -0.155 0.000 1.239 44 A CA -0.251 51.696 52.037 -0.151 0.000 0.914 44 A CB -0.003 18.855 19.000 -0.235 0.000 1.454 44 A HN 0.241 nan 8.150 nan 0.000 0.460 45 T N -1.352 113.075 114.554 -0.213 0.000 2.855 45 T HA 0.439 4.795 4.350 0.010 0.000 0.314 45 T C -0.096 174.598 174.700 -0.010 0.000 1.077 45 T CA -0.214 61.824 62.100 -0.102 0.000 1.095 45 T CB 0.251 69.083 68.868 -0.060 0.000 0.987 45 T HN 0.772 nan 8.240 nan 0.000 0.546 46 V N 2.270 122.215 119.914 0.053 0.000 2.540 46 V HA 0.391 4.517 4.120 0.010 0.000 0.302 46 V C 0.128 176.276 176.094 0.090 0.000 1.035 46 V CA -1.002 61.343 62.300 0.074 0.000 0.873 46 V CB 1.491 33.331 31.823 0.027 0.000 0.992 46 V HN 0.847 nan 8.190 nan 0.000 0.428 47 I N 3.254 123.877 120.570 0.088 0.000 2.291 47 I HA 0.208 4.384 4.170 0.010 0.000 0.292 47 I C 0.797 176.875 176.117 -0.066 0.000 1.064 47 I CA 0.303 61.606 61.300 0.005 0.000 1.269 47 I CB 1.283 39.239 38.000 -0.074 0.000 1.418 47 I HN 0.586 nan 8.210 nan 0.000 0.485 48 S N 7.617 123.287 115.700 -0.050 0.000 3.530 48 S HA 0.344 4.820 4.470 0.010 0.000 0.279 48 S C -0.033 174.511 174.600 -0.093 0.000 1.280 48 S CA -0.360 57.806 58.200 -0.057 0.000 0.946 48 S CB -0.413 62.771 63.200 -0.028 0.000 1.501 48 S HN 0.536 nan 8.310 nan 0.000 0.498 49 I N 7.062 127.547 120.570 -0.143 0.000 2.859 49 I HA 0.391 4.567 4.170 0.010 0.000 0.296 49 I C -2.131 173.914 176.117 -0.121 0.000 1.300 49 I CA -2.182 59.013 61.300 -0.174 0.000 1.020 49 I CB 1.494 39.279 38.000 -0.360 0.000 1.823 49 I HN 0.387 nan 8.210 nan 0.000 0.599 50 P HA 0.085 nan 4.420 nan 0.000 0.235 50 P C 0.544 177.818 177.300 -0.043 0.000 1.177 50 P CA 0.742 63.810 63.100 -0.053 0.000 0.785 50 P CB 0.287 31.965 31.700 -0.038 0.000 0.885 51 D N -0.741 119.635 120.400 -0.041 0.000 2.339 51 D HA 0.133 4.779 4.640 0.010 0.000 0.217 51 D C 0.372 176.655 176.300 -0.029 0.000 1.050 51 D CA 0.338 54.320 54.000 -0.029 0.000 0.856 51 D CB 0.456 41.244 40.800 -0.020 0.000 0.922 51 D HN 0.214 nan 8.370 nan 0.000 0.518 52 L N 1.469 122.669 121.223 -0.039 0.000 2.287 52 L HA 0.389 4.735 4.340 0.010 0.000 0.287 52 L C -0.098 176.757 176.870 -0.025 0.000 1.022 52 L CA -0.899 53.923 54.840 -0.030 0.000 0.814 52 L CB 1.863 43.902 42.059 -0.034 0.000 1.217 52 L HN -0.327 nan 8.230 nan 0.000 0.420 53 I N 3.951 124.510 120.570 -0.018 0.000 2.471 53 I HA 0.078 4.254 4.170 0.010 0.000 0.286 53 I C -0.009 176.110 176.117 0.003 0.000 1.079 53 I CA 0.114 61.404 61.300 -0.016 0.000 1.398 53 I CB 0.726 38.705 38.000 -0.034 0.000 1.403 53 I HN 0.301 nan 8.210 nan 0.000 0.530 54 L N 8.093 129.335 121.223 0.032 0.000 2.307 54 L HA 0.583 4.929 4.340 0.010 0.000 0.282 54 L C -0.138 176.770 176.870 0.063 0.000 1.051 54 L CA -0.146 54.734 54.840 0.067 0.000 0.804 54 L CB 1.047 43.167 42.059 0.102 0.000 1.197 54 L HN 0.469 nan 8.230 nan 0.000 0.431 55 I N 0.650 121.240 120.570 0.034 0.000 2.934 55 I HA 0.718 4.893 4.170 0.010 0.000 0.306 55 I C -2.644 173.471 176.117 -0.003 0.000 1.110 55 I CA -2.574 58.725 61.300 -0.002 0.000 1.019 55 I CB 2.048 40.001 38.000 -0.079 0.000 1.227 55 I HN 0.327 nan 8.210 nan 0.000 0.434 56 P HA 0.152 nan 4.420 nan 0.000 0.269 56 P C 0.138 177.410 177.300 -0.046 0.000 1.209 56 P CA 0.039 63.133 63.100 -0.009 0.000 0.776 56 P CB 0.422 32.123 31.700 0.002 0.000 0.876 57 G N 2.596 111.378 108.800 -0.030 0.000 2.287 57 G HA2 0.093 4.059 3.960 0.010 0.000 0.235 57 G HA3 0.093 4.059 3.960 0.010 0.000 0.235 57 G C -0.178 174.664 174.900 -0.097 0.000 1.258 57 G CA -0.309 44.753 45.100 -0.064 0.000 0.884 57 G HN 0.393 nan 8.290 nan 0.000 0.518 58 L N 1.502 122.583 121.223 -0.237 0.000 2.439 58 L HA 0.497 4.843 4.340 0.010 0.000 0.261 58 L C 0.756 177.611 176.870 -0.024 0.000 1.153 58 L CA -0.236 54.404 54.840 -0.334 0.000 0.808 58 L CB 1.089 42.587 42.059 -0.933 0.000 1.126 58 L HN 0.379 nan 8.230 nan 0.000 0.460 59 M N 1.508 121.226 119.600 0.196 0.000 2.464 59 M HA 0.360 4.846 4.480 0.010 0.000 0.308 59 M C -1.345 175.364 176.300 0.681 0.000 1.127 59 M CA -0.591 54.979 55.300 0.450 0.000 0.913 59 M CB 2.387 35.112 32.600 0.209 0.000 1.689 59 M HN 0.386 nan 8.290 nan 0.000 0.445 60 D N 0.638 121.421 120.400 0.638 0.000 2.502 60 D HA 0.308 4.954 4.640 0.010 0.000 0.249 60 D C 0.120 176.691 176.300 0.451 0.000 1.092 60 D CA -0.070 54.219 54.000 0.482 0.000 0.839 60 D CB 1.787 42.679 40.800 0.153 0.000 1.264 60 D HN 0.684 nan 8.370 nan 0.000 0.511 61 S N 2.427 118.359 115.700 0.386 0.000 2.577 61 S HA 0.065 4.541 4.470 0.010 0.000 0.219 61 S C 0.296 175.017 174.600 0.202 0.000 0.962 61 S CA -0.054 58.406 58.200 0.434 0.000 0.921 61 S CB -0.187 63.246 63.200 0.388 0.000 0.789 61 S HN 0.575 nan 8.310 nan 0.000 0.497 62 H N 0.286 119.349 119.070 -0.012 0.000 3.093 62 H HA 0.500 5.061 4.556 0.008 0.000 0.311 62 H C -1.065 174.148 175.328 -0.191 0.000 1.294 62 H CA -0.564 55.403 56.048 -0.135 0.000 1.628 62 H CB 1.164 30.834 29.762 -0.153 0.000 1.874 62 H HN 0.279 nan 8.280 nan 0.000 0.574 63 V N 0.930 120.697 119.914 -0.245 0.000 3.040 63 V HA 0.555 4.681 4.120 0.010 0.000 0.312 63 V C -0.561 175.260 176.094 -0.455 0.000 1.115 63 V CA -0.826 61.350 62.300 -0.206 0.000 0.998 63 V CB 2.531 34.305 31.823 -0.081 0.000 1.042 63 V HN 0.729 nan 8.190 nan 0.000 0.433 64 H N 2.660 121.754 119.070 0.041 0.000 2.348 64 H HA 0.492 5.054 4.556 0.010 0.000 0.232 64 H C 0.702 176.057 175.328 0.045 0.000 1.419 64 H CA -0.236 55.819 56.048 0.013 0.000 1.416 64 H CB 1.418 31.174 29.762 -0.009 0.000 1.510 64 H HN 0.643 nan 8.280 nan 0.000 0.507 65 I N 0.611 121.156 120.570 -0.041 0.000 2.252 65 I HA -0.149 4.027 4.170 0.010 0.000 0.245 65 I C 1.202 177.219 176.117 -0.166 0.000 1.102 65 I CA 1.065 62.178 61.300 -0.311 0.000 1.385 65 I CB 0.474 38.315 38.000 -0.265 0.000 1.064 65 I HN 0.156 nan 8.210 nan 0.000 0.414 66 V N 1.246 121.128 119.914 -0.053 0.000 2.432 66 V HA 0.758 4.884 4.120 0.010 0.000 0.275 66 V C -0.093 176.008 176.094 0.011 0.000 1.043 66 V CA 0.157 62.452 62.300 -0.009 0.000 0.925 66 V CB 0.511 32.326 31.823 -0.014 0.000 0.985 66 V HN 0.348 nan 8.190 nan 0.000 0.466 67 G N 4.309 113.121 108.800 0.021 0.000 2.368 67 G HA2 0.084 4.050 3.960 0.010 0.000 0.303 67 G HA3 0.084 4.050 3.960 0.010 0.000 0.303 67 G C -1.423 173.444 174.900 -0.054 0.000 1.590 67 G CA -0.880 44.209 45.100 -0.019 0.000 0.938 67 G HN 0.945 nan 8.290 nan 0.000 0.675 68 N N 0.658 119.307 118.700 -0.085 0.000 2.416 68 N HA 0.228 4.974 4.740 0.010 0.000 0.265 68 N C 0.238 175.453 175.510 -0.491 0.000 1.195 68 N CA -0.274 52.680 53.050 -0.160 0.000 0.943 68 N CB 1.093 39.563 38.487 -0.028 0.000 1.115 68 N HN 0.427 nan 8.380 nan 0.000 0.481 69 D N 0.732 120.362 120.400 -1.283 0.000 2.349 69 D HA 0.045 4.691 4.640 0.010 0.000 0.214 69 D C -0.248 175.562 176.300 -0.816 0.000 1.063 69 D CA 0.286 53.523 54.000 -1.271 0.000 0.847 69 D CB 0.287 39.986 40.800 -1.834 0.000 0.933 69 D HN 0.314 nan 8.370 nan 0.000 0.513 70 S N 1.383 116.886 115.700 -0.329 0.000 2.548 70 S HA 0.190 4.666 4.470 0.010 0.000 0.277 70 S C 0.533 175.133 174.600 -0.001 0.000 1.315 70 S CA -0.173 58.089 58.200 0.104 0.000 1.050 70 S CB 1.378 64.782 63.200 0.339 0.000 0.918 70 S HN -0.033 nan 8.310 nan 0.000 0.497 71 K N 1.145 121.558 120.400 0.022 0.000 2.306 71 K HA 0.829 5.154 4.320 0.010 0.000 0.236 71 K C 0.512 177.124 176.600 0.018 0.000 1.013 71 K CA -0.404 55.882 56.287 -0.002 0.000 0.857 71 K CB 1.330 33.822 32.500 -0.012 0.000 1.214 71 K HN 0.920 nan 8.250 nan 0.000 0.449 72 G N 0.675 109.478 108.800 0.005 0.000 2.710 72 G HA2 -0.208 3.758 3.960 0.010 0.000 0.668 72 G HA3 -0.208 3.758 3.960 0.010 0.000 0.668 72 G C 0.344 175.247 174.900 0.005 0.000 1.320 72 G CA -0.066 45.039 45.100 0.008 0.000 0.860 72 G HN 0.531 nan 8.290 nan 0.000 0.538 73 E N 0.470 120.673 120.200 0.004 0.000 2.150 73 E HA -0.041 4.315 4.350 0.010 0.000 0.193 73 E C 2.278 178.882 176.600 0.005 0.000 0.985 73 E CA 1.579 57.980 56.400 0.001 0.000 0.814 73 E CB -0.111 29.590 29.700 0.000 0.000 0.752 73 E HN 0.805 nan 8.360 nan 0.000 0.466 74 E N 0.874 121.083 120.200 0.014 0.000 2.333 74 E HA -0.149 4.207 4.350 0.010 0.000 0.198 74 E C 1.618 178.233 176.600 0.025 0.000 1.007 74 E CA 1.389 57.801 56.400 0.020 0.000 0.845 74 E CB -0.084 29.632 29.700 0.027 0.000 0.766 74 E HN 0.166 nan 8.360 nan 0.000 0.507 75 S N -0.625 115.091 115.700 0.026 0.000 2.557 75 S HA 0.142 4.618 4.470 0.010 0.000 0.223 75 S C 1.511 176.117 174.600 0.009 0.000 0.969 75 S CA -0.438 57.782 58.200 0.032 0.000 0.927 75 S CB 0.013 63.243 63.200 0.050 0.000 0.806 75 S HN 0.179 nan 8.310 nan 0.000 0.489 76 I N 2.182 122.750 120.570 -0.004 0.000 2.394 76 I HA 0.185 4.361 4.170 0.010 0.000 0.251 76 I C 2.008 178.105 176.117 -0.032 0.000 1.136 76 I CA 1.194 62.480 61.300 -0.024 0.000 1.425 76 I CB -0.211 37.773 38.000 -0.026 0.000 1.079 76 I HN 0.462 nan 8.210 nan 0.000 0.425 77 A N -0.712 122.096 122.820 -0.019 0.000 2.574 77 A HA 0.233 4.559 4.320 0.010 0.000 0.283 77 A C 0.170 177.749 177.584 -0.008 0.000 1.270 77 A CA -0.420 51.603 52.037 -0.022 0.000 0.945 77 A CB -0.604 18.387 19.000 -0.015 0.000 1.127 77 A HN 0.206 nan 8.150 nan 0.000 0.522 78 D N 1.847 122.248 120.400 0.002 0.000 2.472 78 D HA 0.193 4.839 4.640 0.010 0.000 0.237 78 D C 1.074 177.383 176.300 0.015 0.000 1.141 78 D CA 0.730 54.744 54.000 0.023 0.000 0.875 78 D CB 1.002 41.829 40.800 0.045 0.000 1.192 78 D HN 0.445 nan 8.370 nan 0.000 0.450 79 S N 0.554 116.279 115.700 0.041 0.000 2.624 79 S HA 0.097 4.573 4.470 0.010 0.000 0.263 79 S C 1.402 176.017 174.600 0.026 0.000 1.287 79 S CA 0.046 58.276 58.200 0.049 0.000 0.990 79 S CB 1.024 64.300 63.200 0.127 0.000 0.950 79 S HN 0.391 nan 8.310 nan 0.000 0.561 80 S N 0.002 115.676 115.700 -0.042 0.000 2.474 80 S HA -0.124 4.352 4.470 0.010 0.000 0.235 80 S C 1.465 175.983 174.600 -0.137 0.000 0.997 80 S CA 0.725 58.853 58.200 -0.120 0.000 0.949 80 S CB -0.952 62.129 63.200 -0.198 0.000 0.766 80 S HN 0.830 nan 8.310 nan 0.000 0.517 81 H N 0.183 119.257 119.070 0.008 0.000 2.457 81 H HA 0.098 4.661 4.556 0.010 0.000 0.294 81 H C 1.973 177.319 175.328 0.029 0.000 1.064 81 H CA 1.507 57.562 56.048 0.011 0.000 1.330 81 H CB -0.267 29.495 29.762 0.000 0.000 1.395 81 H HN 0.429 nan 8.280 nan 0.000 0.541 82 M N 0.786 120.475 119.600 0.148 0.000 2.108 82 M HA -0.059 4.427 4.480 0.010 0.000 0.261 82 M C 2.441 178.883 176.300 0.237 0.000 1.066 82 M CA 1.628 57.023 55.300 0.158 0.000 1.107 82 M CB -0.860 31.841 32.600 0.170 0.000 1.356 82 M HN 0.195 nan 8.290 nan 0.000 0.406 83 G N -1.905 106.998 108.800 0.170 0.000 2.448 83 G HA2 -0.181 3.785 3.960 0.010 0.000 0.219 83 G HA3 -0.181 3.785 3.960 0.010 0.000 0.219 83 G C 1.395 176.375 174.900 0.133 0.000 1.127 83 G CA 1.412 46.606 45.100 0.157 0.000 0.766 83 G HN 0.522 nan 8.290 nan 0.000 0.552 84 T N 0.610 115.214 114.554 0.083 0.000 2.812 84 T HA -0.045 4.311 4.350 0.010 0.000 0.264 84 T C 2.572 177.308 174.700 0.061 0.000 1.042 84 T CA 0.927 63.063 62.100 0.059 0.000 1.140 84 T CB -0.132 68.768 68.868 0.054 0.000 0.870 84 T HN 0.068 nan 8.240 nan 0.000 0.445 85 V N 0.039 119.984 119.914 0.051 0.000 2.287 85 V HA -0.198 3.928 4.120 0.010 0.000 0.248 85 V C 2.079 178.135 176.094 -0.064 0.000 1.053 85 V CA 1.538 63.812 62.300 -0.042 0.000 1.027 85 V CB -0.732 31.019 31.823 -0.120 0.000 0.646 85 V HN 0.596 nan 8.190 nan 0.000 0.447 86 W N 0.494 121.783 121.300 -0.018 0.000 2.374 86 W HA -0.059 4.607 4.660 0.010 0.000 0.288 86 W C 2.499 178.979 176.519 -0.064 0.000 1.218 86 W CA 1.185 58.513 57.345 -0.029 0.000 1.245 86 W CB -0.725 28.723 29.460 -0.020 0.000 1.126 86 W HN 0.309 nan 8.180 nan 0.000 0.545 87 G N -0.197 108.698 108.800 0.157 0.000 2.432 87 G HA2 -0.245 3.721 3.960 0.010 0.000 0.219 87 G HA3 -0.245 3.721 3.960 0.010 0.000 0.219 87 G C 1.382 176.277 174.900 -0.008 0.000 1.135 87 G CA 1.448 46.566 45.100 0.030 0.000 0.767 87 G HN 0.155 nan 8.290 nan 0.000 0.550 88 V N 0.465 120.378 119.914 -0.001 0.000 2.307 88 V HA -0.161 3.965 4.120 0.010 0.000 0.245 88 V C 2.986 179.065 176.094 -0.025 0.000 1.045 88 V CA 1.422 63.708 62.300 -0.023 0.000 1.024 88 V CB -0.505 31.299 31.823 -0.032 0.000 0.651 88 V HN 0.240 nan 8.190 nan 0.000 0.449 89 V N 0.912 120.815 119.914 -0.018 0.000 2.287 89 V HA -0.261 3.865 4.120 0.010 0.000 0.248 89 V C 2.295 178.410 176.094 0.036 0.000 1.053 89 V CA 2.325 64.626 62.300 0.002 0.000 1.027 89 V CB -0.825 30.989 31.823 -0.015 0.000 0.646 89 V HN 0.583 nan 8.190 nan 0.000 0.447 90 N N 0.132 118.850 118.700 0.031 0.000 2.331 90 N HA -0.023 4.723 4.740 0.010 0.000 0.180 90 N C 1.784 177.213 175.510 -0.136 0.000 1.019 90 N CA 1.337 54.338 53.050 -0.081 0.000 0.881 90 N CB -0.347 37.932 38.487 -0.346 0.000 0.972 90 N HN 0.500 nan 8.380 nan 0.000 0.435 91 A N 1.143 123.900 122.820 -0.105 0.000 1.898 91 A HA -0.162 4.164 4.320 0.010 0.000 0.216 91 A C 2.194 179.741 177.584 -0.061 0.000 1.181 91 A CA 1.563 53.546 52.037 -0.090 0.000 0.620 91 A CB -0.519 18.435 19.000 -0.076 0.000 0.819 91 A HN 0.390 nan 8.150 nan 0.000 0.442 92 E N 0.134 120.309 120.200 -0.042 0.000 2.031 92 E HA -0.224 4.132 4.350 0.010 0.000 0.193 92 E C 1.933 178.535 176.600 0.002 0.000 0.994 92 E CA 1.652 58.034 56.400 -0.030 0.000 0.800 92 E CB -0.170 29.525 29.700 -0.009 0.000 0.752 92 E HN 0.572 nan 8.360 nan 0.000 0.447 93 K N -0.446 119.973 120.400 0.031 0.000 2.160 93 K HA -0.135 4.191 4.320 0.010 0.000 0.206 93 K C 2.197 178.852 176.600 0.091 0.000 1.047 93 K CA 1.760 58.092 56.287 0.073 0.000 0.930 93 K CB -0.133 32.431 32.500 0.107 0.000 0.720 93 K HN 0.196 nan 8.250 nan 0.000 0.450 94 T N 1.486 116.077 114.554 0.062 0.000 2.812 94 T HA -0.094 4.262 4.350 0.010 0.000 0.264 94 T C 1.693 176.484 174.700 0.152 0.000 1.042 94 T CA 0.803 62.958 62.100 0.092 0.000 1.140 94 T CB -0.115 68.767 68.868 0.024 0.000 0.870 94 T HN 0.086 nan 8.240 nan 0.000 0.445 95 L N 0.999 122.252 121.223 0.050 0.000 2.027 95 L HA 0.074 4.419 4.340 0.010 0.000 0.206 95 L C 2.101 178.980 176.870 0.014 0.000 1.074 95 L CA 1.653 56.487 54.840 -0.009 0.000 0.745 95 L CB -0.627 41.324 42.059 -0.180 0.000 0.898 95 L HN 0.124 nan 8.230 nan 0.000 0.433 96 M N -0.536 119.082 119.600 0.029 0.000 2.358 96 M HA -0.038 4.448 4.480 0.010 0.000 0.264 96 M C 2.032 178.388 176.300 0.093 0.000 1.064 96 M CA 1.311 56.642 55.300 0.052 0.000 1.093 96 M CB -1.584 31.051 32.600 0.058 0.000 1.401 96 M HN 0.449 nan 8.290 nan 0.000 0.440 97 A N -0.523 122.394 122.820 0.162 0.000 2.238 97 A HA 0.421 4.747 4.320 0.010 0.000 0.208 97 A C 1.633 179.355 177.584 0.230 0.000 1.177 97 A CA 0.820 53.003 52.037 0.243 0.000 0.804 97 A CB -0.745 18.467 19.000 0.353 0.000 0.823 97 A HN 0.634 nan 8.150 nan 0.000 0.482 98 G N -1.929 106.935 108.800 0.107 0.000 2.132 98 G HA2 -0.239 3.727 3.960 0.010 0.000 0.234 98 G HA3 -0.239 3.727 3.960 0.010 0.000 0.234 98 G C -0.141 174.637 174.900 -0.203 0.000 0.989 98 G CA 0.020 45.079 45.100 -0.069 0.000 0.676 98 G HN 0.349 nan 8.290 nan 0.000 0.522 99 F N 1.490 121.466 119.950 0.043 0.000 2.391 99 F HA 0.506 5.038 4.527 0.009 0.000 0.359 99 F C 1.649 177.466 175.800 0.029 0.000 1.122 99 F CA 0.313 58.352 58.000 0.065 0.000 1.120 99 F CB 1.821 40.887 39.000 0.110 0.000 1.142 99 F HN 0.104 nan 8.300 nan 0.000 0.483 100 T N -2.397 112.242 114.554 0.143 0.000 2.990 100 T HA 0.160 4.516 4.350 0.010 0.000 0.249 100 T C 0.495 175.263 174.700 0.112 0.000 1.039 100 T CA 0.116 62.262 62.100 0.077 0.000 1.036 100 T CB 0.155 69.042 68.868 0.032 0.000 0.994 100 T HN 0.395 nan 8.240 nan 0.000 0.489 101 T N 2.562 117.235 114.554 0.198 0.000 3.031 101 T HA 0.637 4.993 4.350 0.010 0.000 0.305 101 T C -0.722 174.183 174.700 0.342 0.000 0.985 101 T CA -0.695 61.545 62.100 0.235 0.000 1.008 101 T CB 1.830 70.874 68.868 0.293 0.000 1.005 101 T HN 0.438 nan 8.240 nan 0.000 0.444 102 V N 1.256 121.275 119.914 0.175 0.000 2.960 102 V HA 0.759 4.885 4.120 0.010 0.000 0.315 102 V C -0.424 175.570 176.094 -0.166 0.000 1.087 102 V CA -1.515 60.866 62.300 0.135 0.000 0.982 102 V CB 2.181 34.054 31.823 0.083 0.000 1.039 102 V HN 0.784 nan 8.190 nan 0.000 0.437 103 R N 2.216 122.588 120.500 -0.213 0.000 2.247 103 R HA 0.407 4.753 4.340 0.010 0.000 0.329 103 R C -0.366 175.781 176.300 -0.255 0.000 1.014 103 R CA -0.279 55.589 56.100 -0.386 0.000 0.907 103 R CB 0.397 30.404 30.300 -0.488 0.000 1.146 103 R HN 0.967 nan 8.270 nan 0.000 0.499 104 N N 1.986 120.542 118.700 -0.239 0.000 2.470 104 N HA 0.015 4.761 4.740 0.010 0.000 0.268 104 N C 0.099 175.442 175.510 -0.278 0.000 1.136 104 N CA -0.007 52.892 53.050 -0.251 0.000 0.961 104 N CB 1.403 39.791 38.487 -0.166 0.000 1.067 104 N HN 0.297 nan 8.380 nan 0.000 0.468 105 V N 2.052 121.711 119.914 -0.425 0.000 3.380 105 V HA 0.514 4.640 4.120 0.010 0.000 0.307 105 V C 0.139 176.136 176.094 -0.163 0.000 1.434 105 V CA 0.363 62.439 62.300 -0.374 0.000 1.075 105 V CB -0.176 31.272 31.823 -0.624 0.000 0.954 105 V HN 0.807 nan 8.190 nan 0.000 0.444 106 G N 0.286 109.062 108.800 -0.040 0.000 1.984 106 G HA2 0.648 4.614 3.960 0.010 0.000 0.313 106 G HA3 0.648 4.614 3.960 0.010 0.000 0.313 106 G C -0.978 173.998 174.900 0.126 0.000 1.632 106 G CA 0.360 45.526 45.100 0.111 0.000 0.963 106 G HN 0.684 nan 8.290 nan 0.000 0.595 107 A N 0.759 123.583 122.820 0.007 0.000 2.594 107 A HA 1.064 5.390 4.320 0.010 0.000 0.291 107 A C -0.080 177.438 177.584 -0.110 0.000 1.105 107 A CA -0.037 51.981 52.037 -0.030 0.000 0.694 107 A CB 1.443 20.423 19.000 -0.033 0.000 1.291 107 A HN 2.382 nan 8.150 nan 0.000 0.410 108 A N 0.530 123.276 122.820 -0.123 0.000 2.294 108 A HA 0.672 4.998 4.320 0.010 0.000 0.330 108 A C 0.469 177.922 177.584 -0.219 0.000 1.133 108 A CA -0.077 51.852 52.037 -0.181 0.000 0.836 108 A CB 0.026 18.942 19.000 -0.141 0.000 1.190 108 A HN 1.541 nan 8.150 nan 0.000 0.492 109 N N -0.545 117.983 118.700 -0.286 0.000 2.753 109 N HA -0.268 4.478 4.740 0.010 0.000 0.251 109 N C -0.544 174.922 175.510 -0.073 0.000 1.097 109 N CA 1.702 54.639 53.050 -0.189 0.000 0.786 109 N CB -1.964 36.447 38.487 -0.126 0.000 1.137 109 N HN 0.994 nan 8.380 nan 0.000 0.566 110 Y N -3.285 116.980 120.300 -0.059 0.000 4.177 110 Y HA -0.313 4.242 4.550 0.009 0.000 0.227 110 Y C 1.587 177.463 175.900 -0.041 0.000 1.154 110 Y CA 0.822 58.899 58.100 -0.039 0.000 1.887 110 Y CB -2.110 36.326 38.460 -0.041 0.000 1.594 110 Y HN 0.430 nan 8.280 nan 0.000 0.668 111 A N 0.349 123.176 122.820 0.012 0.000 2.014 111 A HA -0.181 4.145 4.320 0.010 0.000 0.218 111 A C 2.061 179.649 177.584 0.007 0.000 1.163 111 A CA 1.537 53.574 52.037 -0.001 0.000 0.652 111 A CB -0.333 18.640 19.000 -0.046 0.000 0.808 111 A HN 0.612 nan 8.150 nan 0.000 0.449 112 D N 0.636 121.035 120.400 -0.001 0.000 2.144 112 D HA -0.167 4.479 4.640 0.010 0.000 0.199 112 D C 1.878 178.190 176.300 0.019 0.000 0.984 112 D CA 1.854 55.852 54.000 -0.004 0.000 0.834 112 D CB -1.314 39.472 40.800 -0.023 0.000 0.955 112 D HN 0.582 nan 8.370 nan 0.000 0.465 113 V N -0.664 119.290 119.914 0.067 0.000 2.548 113 V HA -0.121 4.005 4.120 0.010 0.000 0.249 113 V C 2.170 178.291 176.094 0.046 0.000 1.055 113 V CA 1.839 64.180 62.300 0.069 0.000 1.065 113 V CB -0.559 31.333 31.823 0.115 0.000 0.681 113 V HN 0.101 nan 8.190 nan 0.000 0.462 114 S N 0.499 116.228 115.700 0.047 0.000 2.368 114 S HA -0.095 4.381 4.470 0.010 0.000 0.224 114 S C 1.938 176.549 174.600 0.018 0.000 1.029 114 S CA 1.650 59.870 58.200 0.034 0.000 0.988 114 S CB -0.221 63.001 63.200 0.037 0.000 0.838 114 S HN 0.537 nan 8.310 nan 0.000 0.462 115 V N 2.045 121.964 119.914 0.009 0.000 2.358 115 V HA -0.138 3.988 4.120 0.010 0.000 0.246 115 V C 2.516 178.604 176.094 -0.010 0.000 1.047 115 V CA 1.718 64.016 62.300 -0.004 0.000 1.035 115 V CB -0.635 31.178 31.823 -0.017 0.000 0.658 115 V HN 0.394 nan 8.190 nan 0.000 0.452 116 R N 0.266 120.761 120.500 -0.010 0.000 2.094 116 R HA -0.229 4.117 4.340 0.010 0.000 0.239 116 R C 2.022 178.320 176.300 -0.004 0.000 1.137 116 R CA 2.422 58.514 56.100 -0.014 0.000 0.943 116 R CB -0.452 29.840 30.300 -0.013 0.000 0.850 116 R HN 0.483 nan 8.270 nan 0.000 0.433 117 D N 0.109 120.512 120.400 0.005 0.000 2.144 117 D HA -0.094 4.552 4.640 0.010 0.000 0.200 117 D C 1.729 178.035 176.300 0.009 0.000 0.978 117 D CA 1.424 55.429 54.000 0.009 0.000 0.833 117 D CB -0.263 40.546 40.800 0.015 0.000 0.961 117 D HN 0.415 nan 8.370 nan 0.000 0.470 118 A N 0.552 123.377 122.820 0.008 0.000 1.933 118 A HA -0.134 4.192 4.320 0.010 0.000 0.218 118 A C 2.337 179.925 177.584 0.007 0.000 1.175 118 A CA 0.854 52.896 52.037 0.008 0.000 0.628 118 A CB -0.666 18.338 19.000 0.006 0.000 0.814 118 A HN 0.192 nan 8.150 nan 0.000 0.444 119 I N -0.754 119.815 120.570 -0.001 0.000 2.179 119 I HA -0.224 3.952 4.170 0.010 0.000 0.242 119 I C 2.629 178.751 176.117 0.008 0.000 1.088 119 I CA 1.553 62.850 61.300 -0.006 0.000 1.357 119 I CB -0.272 37.713 38.000 -0.026 0.000 1.051 119 I HN 0.408 nan 8.210 nan 0.000 0.409 120 E N 1.345 121.550 120.200 0.008 0.000 2.110 120 E HA -0.216 4.140 4.350 0.010 0.000 0.193 120 E C 2.121 178.735 176.600 0.022 0.000 0.988 120 E CA 1.240 57.649 56.400 0.015 0.000 0.804 120 E CB 0.069 29.775 29.700 0.010 0.000 0.745 120 E HN 0.447 nan 8.360 nan 0.000 0.458 121 R N -1.134 119.378 120.500 0.020 0.000 2.313 121 R HA 0.043 4.389 4.340 0.010 0.000 0.199 121 R C 1.298 177.616 176.300 0.030 0.000 0.958 121 R CA 0.525 56.639 56.100 0.023 0.000 1.047 121 R CB 0.196 30.506 30.300 0.018 0.000 0.955 121 R HN 0.250 nan 8.270 nan 0.000 0.481 122 G N 0.453 109.275 108.800 0.037 0.000 2.160 122 G HA2 -0.261 3.705 3.960 0.010 0.000 0.251 122 G HA3 -0.261 3.705 3.960 0.010 0.000 0.251 122 G C 0.740 175.665 174.900 0.042 0.000 1.008 122 G CA 0.353 45.484 45.100 0.051 0.000 0.724 122 G HN 0.207 nan 8.290 nan 0.000 0.514 123 V N 0.118 120.050 119.914 0.029 0.000 2.453 123 V HA 0.165 4.290 4.120 0.010 0.000 0.247 123 V C 1.596 177.704 176.094 0.022 0.000 1.048 123 V CA 2.158 64.471 62.300 0.022 0.000 1.049 123 V CB -0.494 31.337 31.823 0.015 0.000 0.672 123 V HN 0.846 nan 8.190 nan 0.000 0.457 124 I N -3.229 117.353 120.570 0.020 0.000 2.969 124 I HA 0.591 4.767 4.170 0.010 0.000 0.307 124 I C -1.071 175.051 176.117 0.009 0.000 1.149 124 I CA -1.036 60.272 61.300 0.013 0.000 1.008 124 I CB 2.065 40.063 38.000 -0.004 0.000 1.232 124 I HN -0.148 nan 8.210 nan 0.000 0.435 125 N N 2.010 120.709 118.700 -0.001 0.000 2.518 125 N HA 0.783 5.529 4.740 0.010 0.000 0.283 125 N C -0.103 175.329 175.510 -0.130 0.000 1.119 125 N CA -0.106 52.901 53.050 -0.072 0.000 0.983 125 N CB 1.739 40.197 38.487 -0.048 0.000 1.139 125 N HN 1.075 nan 8.380 nan 0.000 0.465 126 G N 0.541 109.213 108.800 -0.214 0.000 2.322 126 G HA2 0.250 4.216 3.960 0.010 0.000 0.295 126 G HA3 0.250 4.216 3.960 0.010 0.000 0.295 126 G C -3.312 171.490 174.900 -0.162 0.000 1.369 126 G CA -0.714 44.290 45.100 -0.161 0.000 0.821 126 G HN 0.304 nan 8.290 nan 0.000 0.536 127 P HA 0.320 nan 4.420 nan 0.000 0.276 127 P C 0.037 177.320 177.300 -0.028 0.000 1.252 127 P CA 0.043 63.120 63.100 -0.039 0.000 0.802 127 P CB 0.629 32.349 31.700 0.033 0.000 1.035 128 T N 2.510 117.064 114.554 0.000 0.000 2.784 128 T HA 0.186 4.542 4.350 0.010 0.000 0.291 128 T C 0.554 175.245 174.700 -0.016 0.000 0.942 128 T CA 0.424 62.524 62.100 0.001 0.000 1.161 128 T CB -0.656 68.226 68.868 0.025 0.000 0.885 128 T HN 0.237 nan 8.240 nan 0.000 0.534 129 M N 4.197 123.770 119.600 -0.043 0.000 2.209 129 M HA 0.390 4.876 4.480 0.010 0.000 0.355 129 M C -0.346 175.886 176.300 -0.113 0.000 1.171 129 M CA -0.527 54.724 55.300 -0.081 0.000 1.069 129 M CB 1.214 33.770 32.600 -0.072 0.000 1.622 129 M HN 0.289 nan 8.290 nan 0.000 0.459 130 L N 4.792 125.894 121.223 -0.200 0.000 2.265 130 L HA 0.530 4.876 4.340 0.010 0.000 0.289 130 L C -0.275 176.485 176.870 -0.183 0.000 1.033 130 L CA -0.913 53.800 54.840 -0.213 0.000 0.814 130 L CB 0.977 42.820 42.059 -0.360 0.000 1.203 130 L HN 0.531 nan 8.230 nan 0.000 0.423 131 V N 0.316 120.167 119.914 -0.106 0.000 2.769 131 V HA 0.544 4.670 4.120 0.010 0.000 0.312 131 V C 0.658 176.726 176.094 -0.043 0.000 1.058 131 V CA -0.130 62.124 62.300 -0.077 0.000 0.952 131 V CB 1.767 33.569 31.823 -0.036 0.000 1.019 131 V HN 0.795 nan 8.190 nan 0.000 0.445 132 S N 1.369 117.045 115.700 -0.041 0.000 2.502 132 S HA 0.503 4.979 4.470 0.010 0.000 0.215 132 S C 1.223 175.839 174.600 0.027 0.000 1.009 132 S CA 0.641 58.835 58.200 -0.011 0.000 0.908 132 S CB -0.406 62.774 63.200 -0.033 0.000 0.801 132 S HN 2.599 nan 8.310 nan 0.000 0.505 133 G N 1.990 110.799 108.800 0.016 0.000 2.645 133 G HA2 -0.173 3.793 3.960 0.010 0.000 0.246 133 G HA3 -0.173 3.793 3.960 0.010 0.000 0.246 133 G C -3.073 171.756 174.900 -0.118 0.000 1.322 133 G CA -0.530 44.538 45.100 -0.052 0.000 0.898 133 G HN 0.472 nan 8.290 nan 0.000 0.573 134 P HA 0.456 nan 4.420 nan 0.000 0.268 134 P C 0.279 177.570 177.300 -0.015 0.000 1.204 134 P CA 0.798 63.823 63.100 -0.125 0.000 0.768 134 P CB 0.722 32.323 31.700 -0.165 0.000 0.842 135 A N 4.536 127.367 122.820 0.018 0.000 2.407 135 A HA 0.336 4.662 4.320 0.010 0.000 0.248 135 A C 0.052 177.706 177.584 0.117 0.000 1.082 135 A CA -0.295 51.789 52.037 0.078 0.000 0.785 135 A CB -0.249 18.795 19.000 0.074 0.000 1.020 135 A HN 0.494 nan 8.150 nan 0.000 0.489 136 L N 1.793 123.140 121.223 0.206 0.000 2.334 136 L HA 0.708 5.054 4.340 0.010 0.000 0.277 136 L C 0.685 177.805 176.870 0.416 0.000 1.075 136 L CA -0.194 54.805 54.840 0.265 0.000 0.804 136 L CB 1.119 43.315 42.059 0.229 0.000 1.174 136 L HN 0.868 nan 8.230 nan 0.000 0.438 137 G N 2.016 111.008 108.800 0.320 0.000 2.660 137 G HA2 0.547 4.513 3.960 0.010 0.000 0.290 137 G HA3 0.547 4.513 3.960 0.010 0.000 0.290 137 G C -0.925 173.845 174.900 -0.217 0.000 1.432 137 G CA -0.820 44.323 45.100 0.072 0.000 0.807 137 G HN 0.664 nan 8.290 nan 0.000 0.485 138 I N -1.607 118.609 120.570 -0.590 0.000 3.079 138 I HA 0.553 4.729 4.170 0.010 0.000 0.295 138 I C 0.382 176.385 176.117 -0.191 0.000 1.094 138 I CA -0.495 60.548 61.300 -0.427 0.000 1.295 138 I CB 0.761 38.467 38.000 -0.490 0.000 1.443 138 I HN 0.314 nan 8.210 nan 0.000 0.607 139 T N 3.689 118.168 114.554 -0.124 0.000 2.829 139 T HA 0.310 4.666 4.350 0.010 0.000 0.293 139 T C 1.006 175.660 174.700 -0.076 0.000 0.970 139 T CA 1.173 63.224 62.100 -0.080 0.000 1.168 139 T CB 0.133 68.970 68.868 -0.051 0.000 0.911 139 T HN 1.196 nan 8.240 nan 0.000 0.535 140 G N 2.884 111.646 108.800 -0.064 0.000 2.179 140 G HA2 -0.175 3.791 3.960 0.010 0.000 0.260 140 G HA3 -0.175 3.791 3.960 0.010 0.000 0.260 140 G C 0.546 175.413 174.900 -0.054 0.000 0.977 140 G CA -0.085 44.987 45.100 -0.047 0.000 0.641 140 G HN 1.103 nan 8.290 nan 0.000 0.533 141 G N -1.439 107.313 108.800 -0.080 0.000 2.553 141 G HA2 0.436 4.402 3.960 0.010 0.000 0.278 141 G HA3 0.436 4.402 3.960 0.010 0.000 0.278 141 G C 0.649 175.526 174.900 -0.038 0.000 1.349 141 G CA 0.622 45.685 45.100 -0.061 0.000 1.037 141 G HN 0.608 nan 8.290 nan 0.000 0.508 142 H N -1.505 117.508 119.070 -0.096 0.000 2.387 142 H HA -0.100 4.462 4.556 0.010 0.000 0.299 142 H C 2.263 177.465 175.328 -0.210 0.000 1.090 142 H CA 2.085 58.043 56.048 -0.149 0.000 1.332 142 H CB -0.271 29.391 29.762 -0.166 0.000 1.386 142 H HN 0.272 nan 8.280 nan 0.000 0.516 143 c N 0.534 118.996 118.600 -0.231 0.000 2.468 143 c HA 0.026 4.602 4.570 0.010 0.000 0.277 143 c C 0.930 174.905 174.090 -0.192 0.000 1.400 143 c CA -0.014 56.175 56.329 -0.233 0.000 1.770 143 c CB -0.699 41.789 42.510 -0.038 0.000 1.905 143 c HN 0.571 nan 8.230 nan 0.000 0.519 144 D N -0.374 119.931 120.400 -0.159 0.000 2.339 144 D HA 0.128 4.774 4.640 0.010 0.000 0.245 144 D C -0.596 175.616 176.300 -0.145 0.000 1.115 144 D CA 0.210 54.158 54.000 -0.085 0.000 0.917 144 D CB 0.426 41.181 40.800 -0.076 0.000 1.192 144 D HN 0.378 nan 8.370 nan 0.000 0.428 145 H N 1.760 120.810 119.070 -0.034 0.000 2.641 145 H HA 0.332 4.894 4.556 0.010 0.000 0.295 145 H C -0.177 175.183 175.328 0.053 0.000 1.070 145 H CA -0.516 55.547 56.048 0.024 0.000 1.257 145 H CB 0.480 30.316 29.762 0.123 0.000 1.393 145 H HN 0.153 nan 8.280 nan 0.000 0.464 146 N N 4.308 123.040 118.700 0.053 0.000 2.714 146 N HA 0.055 4.801 4.740 0.010 0.000 0.298 146 N C 0.099 175.624 175.510 0.026 0.000 1.298 146 N CA 0.087 53.160 53.050 0.039 0.000 1.007 146 N CB 0.600 39.087 38.487 -0.001 0.000 1.318 146 N HN 0.470 nan 8.380 nan 0.000 0.516 147 L N -0.519 120.726 121.223 0.037 0.000 2.664 147 L HA 0.346 4.692 4.340 0.010 0.000 0.233 147 L C 0.407 177.233 176.870 -0.073 0.000 1.113 147 L CA 0.452 55.280 54.840 -0.020 0.000 0.896 147 L CB 0.379 42.422 42.059 -0.026 0.000 1.163 147 L HN 0.142 nan 8.230 nan 0.000 0.497 148 L N -0.350 120.832 121.223 -0.069 0.000 2.334 148 L HA 0.464 4.810 4.340 0.010 0.000 0.272 148 L C -1.878 174.987 176.870 -0.007 0.000 1.020 148 L CA -1.952 52.789 54.840 -0.165 0.000 0.812 148 L CB 1.026 42.891 42.059 -0.323 0.000 1.264 148 L HN -0.141 nan 8.230 nan 0.000 0.439 149 P HA 0.063 nan 4.420 nan 0.000 0.269 149 P C -2.094 175.342 177.300 0.226 0.000 1.217 149 P CA -0.892 62.313 63.100 0.175 0.000 0.783 149 P CB -0.022 31.840 31.700 0.271 0.000 0.898 150 P HA -0.102 nan 4.420 nan 0.000 0.226 150 P C 0.792 178.162 177.300 0.117 0.000 1.153 150 P CA 1.138 64.310 63.100 0.120 0.000 0.777 150 P CB 0.271 32.013 31.700 0.071 0.000 0.794 151 E N -0.607 119.662 120.200 0.115 0.000 2.153 151 E HA -0.106 4.250 4.350 0.010 0.000 0.194 151 E C 1.551 178.125 176.600 -0.043 0.000 0.988 151 E CA 1.077 57.479 56.400 0.005 0.000 0.811 151 E CB -0.871 28.785 29.700 -0.074 0.000 0.746 151 E HN 0.314 nan 8.360 nan 0.000 0.466 152 F N 0.210 120.182 119.950 0.035 0.000 2.456 152 F HA 0.025 4.557 4.527 0.010 0.000 0.298 152 F C 0.856 176.705 175.800 0.082 0.000 1.104 152 F CA 0.594 58.626 58.000 0.052 0.000 1.435 152 F CB -0.341 38.689 39.000 0.050 0.000 1.078 152 F HN -0.071 nan 8.300 nan 0.000 0.546 153 N N -0.371 118.472 118.700 0.238 0.000 2.707 153 N HA -0.328 4.418 4.740 0.010 0.000 0.253 153 N C -0.558 175.063 175.510 0.184 0.000 0.998 153 N CA 0.089 53.235 53.050 0.159 0.000 0.751 153 N CB -1.256 37.283 38.487 0.087 0.000 0.920 153 N HN 0.389 nan 8.380 nan 0.000 0.539 154 Y N 0.364 120.728 120.300 0.108 0.000 2.365 154 Y HA 0.501 5.057 4.550 0.010 0.000 0.340 154 Y C -0.212 175.711 175.900 0.039 0.000 1.016 154 Y CA -0.293 57.848 58.100 0.068 0.000 1.196 154 Y CB 0.830 39.319 38.460 0.049 0.000 1.167 154 Y HN 0.076 nan 8.280 nan 0.000 0.509 155 S N 3.981 119.326 115.700 -0.590 0.000 2.513 155 S HA 0.462 4.937 4.470 0.010 0.000 0.299 155 S C -0.722 173.342 174.600 -0.893 0.000 1.087 155 S CA -0.869 56.990 58.200 -0.568 0.000 1.012 155 S CB 1.167 64.221 63.200 -0.244 0.000 1.044 155 S HN 0.829 nan 8.310 nan 0.000 0.485 156 S N 1.463 116.799 115.700 -0.607 0.000 2.634 156 S HA 0.288 4.764 4.470 0.010 0.000 0.261 156 S C 1.070 175.558 174.600 -0.187 0.000 1.271 156 S CA -0.548 57.426 58.200 -0.377 0.000 0.985 156 S CB 0.352 63.537 63.200 -0.025 0.000 0.968 156 S HN 0.804 nan 8.310 nan 0.000 0.568 157 E N 1.120 121.257 120.200 -0.105 0.000 2.086 157 E HA -0.173 4.183 4.350 0.010 0.000 0.200 157 E C 1.754 178.337 176.600 -0.029 0.000 1.012 157 E CA 1.482 57.844 56.400 -0.064 0.000 0.812 157 E CB -0.764 28.887 29.700 -0.081 0.000 0.743 157 E HN 0.895 nan 8.360 nan 0.000 0.453 158 G N -0.075 108.716 108.800 -0.016 0.000 3.233 158 G HA2 0.092 4.058 3.960 0.010 0.000 0.227 158 G HA3 0.092 4.058 3.960 0.010 0.000 0.227 158 G C 0.127 175.058 174.900 0.051 0.000 1.175 158 G CA -0.270 44.848 45.100 0.029 0.000 0.781 158 G HN 0.020 nan 8.290 nan 0.000 0.542 159 V N 1.757 121.677 119.914 0.009 0.000 2.485 159 V HA 0.279 4.405 4.120 0.010 0.000 0.287 159 V C 0.382 176.502 176.094 0.045 0.000 1.022 159 V CA -0.140 62.165 62.300 0.007 0.000 1.067 159 V CB 0.530 32.322 31.823 -0.053 0.000 0.967 159 V HN 0.250 nan 8.190 nan 0.000 0.479 160 V N 1.779 121.752 119.914 0.097 0.000 2.789 160 V HA 0.688 4.814 4.120 0.010 0.000 0.311 160 V C -0.394 175.792 176.094 0.154 0.000 1.073 160 V CA -0.694 61.685 62.300 0.131 0.000 0.921 160 V CB 2.516 34.436 31.823 0.161 0.000 1.009 160 V HN 0.684 nan 8.190 nan 0.000 0.426 161 D N 2.131 122.601 120.400 0.116 0.000 2.692 161 D HA 0.300 4.946 4.640 0.010 0.000 0.290 161 D C 0.103 176.463 176.300 0.101 0.000 1.455 161 D CA 0.597 54.655 54.000 0.096 0.000 0.796 161 D CB 1.310 42.135 40.800 0.041 0.000 1.131 161 D HN 0.922 nan 8.370 nan 0.000 0.467 162 S N -1.103 114.663 115.700 0.110 0.000 2.552 162 S HA 0.378 4.854 4.470 0.010 0.000 0.272 162 S C -2.671 171.938 174.600 0.016 0.000 1.150 162 S CA -0.890 57.358 58.200 0.080 0.000 0.849 162 S CB 2.520 65.788 63.200 0.114 0.000 1.113 162 S HN -0.338 nan 8.310 nan 0.000 0.458 163 P HA -0.029 nan 4.420 nan 0.000 0.216 163 P C 0.623 177.727 177.300 -0.327 0.000 1.153 163 P CA 1.443 64.361 63.100 -0.302 0.000 0.858 163 P CB -0.083 31.332 31.700 -0.474 0.000 0.789 164 W N -0.136 121.153 121.300 -0.018 0.000 2.476 164 W HA 0.014 4.683 4.660 0.014 0.000 0.281 164 W C 2.364 178.880 176.519 -0.006 0.000 1.230 164 W CA 0.436 57.774 57.345 -0.013 0.000 1.287 164 W CB -0.574 28.883 29.460 -0.005 0.000 1.108 164 W HN 0.022 nan 8.180 nan 0.000 0.567 165 E N 0.416 120.731 120.200 0.192 0.000 2.077 165 E HA -0.203 4.153 4.350 0.010 0.000 0.193 165 E C 2.349 178.994 176.600 0.075 0.000 0.989 165 E CA 1.326 57.801 56.400 0.125 0.000 0.800 165 E CB -0.365 29.398 29.700 0.107 0.000 0.746 165 E HN 0.229 nan 8.360 nan 0.000 0.452 166 A N 1.289 124.119 122.820 0.017 0.000 1.877 166 A HA -0.221 4.105 4.320 0.010 0.000 0.216 166 A C 2.092 179.638 177.584 -0.064 0.000 1.186 166 A CA 1.593 53.594 52.037 -0.059 0.000 0.620 166 A CB -0.431 18.448 19.000 -0.202 0.000 0.822 166 A HN 0.016 nan 8.150 nan 0.000 0.443 167 R N -0.083 120.376 120.500 -0.069 0.000 2.112 167 R HA -0.185 4.161 4.340 0.010 0.000 0.242 167 R C 2.268 178.602 176.300 0.057 0.000 1.137 167 R CA 2.254 58.344 56.100 -0.017 0.000 0.944 167 R CB -0.415 29.909 30.300 0.039 0.000 0.857 167 R HN 0.642 nan 8.270 nan 0.000 0.435 168 K N -0.837 119.620 120.400 0.095 0.000 2.097 168 K HA -0.171 4.155 4.320 0.010 0.000 0.206 168 K C 1.916 178.552 176.600 0.060 0.000 1.049 168 K CA 1.715 58.054 56.287 0.088 0.000 0.933 168 K CB -0.109 32.452 32.500 0.102 0.000 0.717 168 K HN 0.052 nan 8.250 nan 0.000 0.442 169 M N 0.387 120.023 119.600 0.059 0.000 2.254 169 M HA -0.077 4.409 4.480 0.010 0.000 0.265 169 M C 1.597 177.932 176.300 0.058 0.000 1.066 169 M CA 1.196 56.539 55.300 0.071 0.000 1.123 169 M CB 0.082 32.725 32.600 0.072 0.000 1.388 169 M HN -0.015 nan 8.290 nan 0.000 0.425 170 V N 0.234 120.162 119.914 0.023 0.000 2.261 170 V HA -0.309 3.817 4.120 0.010 0.000 0.246 170 V C 2.363 178.439 176.094 -0.030 0.000 1.047 170 V CA 2.143 64.447 62.300 0.007 0.000 1.015 170 V CB -0.729 31.091 31.823 -0.005 0.000 0.642 170 V HN 0.455 nan 8.190 nan 0.000 0.446 171 R N -0.083 120.394 120.500 -0.039 0.000 2.103 171 R HA -0.218 4.128 4.340 0.010 0.000 0.242 171 R C 2.459 178.681 176.300 -0.130 0.000 1.142 171 R CA 1.835 57.865 56.100 -0.116 0.000 0.960 171 R CB -0.368 29.911 30.300 -0.036 0.000 0.858 171 R HN 0.459 nan 8.270 nan 0.000 0.439 172 K N 0.337 120.711 120.400 -0.043 0.000 2.097 172 K HA -0.108 4.218 4.320 0.010 0.000 0.205 172 K C 1.565 178.178 176.600 0.021 0.000 1.050 172 K CA 1.298 57.569 56.287 -0.027 0.000 0.938 172 K CB 0.085 32.659 32.500 0.123 0.000 0.718 172 K HN 0.075 nan 8.250 nan 0.000 0.442 173 N N 0.900 119.672 118.700 0.121 0.000 2.142 173 N HA -0.147 4.599 4.740 0.010 0.000 0.186 173 N C 1.721 177.267 175.510 0.060 0.000 1.023 173 N CA 0.886 54.077 53.050 0.236 0.000 0.852 173 N CB -0.204 38.403 38.487 0.201 0.000 0.998 173 N HN 0.191 nan 8.380 nan 0.000 0.424 174 R N 1.363 121.823 120.500 -0.067 0.000 2.096 174 R HA -0.077 4.269 4.340 0.010 0.000 0.235 174 R C 1.963 178.141 176.300 -0.203 0.000 1.127 174 R CA 1.182 57.196 56.100 -0.143 0.000 0.968 174 R CB -0.051 30.083 30.300 -0.277 0.000 0.861 174 R HN 0.195 nan 8.270 nan 0.000 0.440 175 K N -0.375 119.839 120.400 -0.311 0.000 2.063 175 K HA -0.184 4.142 4.320 0.010 0.000 0.208 175 K C 0.843 177.107 176.600 -0.560 0.000 1.048 175 K CA 1.578 57.571 56.287 -0.491 0.000 0.928 175 K CB -0.074 31.997 32.500 -0.714 0.000 0.713 175 K HN 0.304 nan 8.250 nan 0.000 0.442 176 Y N -0.723 119.392 120.300 -0.309 0.000 2.532 176 Y HA 0.222 4.778 4.550 0.010 0.000 0.283 176 Y C 0.934 176.665 175.900 -0.281 0.000 1.181 176 Y CA -0.088 57.728 58.100 -0.472 0.000 1.256 176 Y CB 1.286 39.048 38.460 -1.162 0.000 1.112 176 Y HN 0.369 nan 8.280 nan 0.000 0.521 177 G N 0.049 108.823 108.800 -0.043 0.000 2.138 177 G HA2 -0.137 3.828 3.960 0.010 0.000 0.193 177 G HA3 -0.137 3.828 3.960 0.010 0.000 0.193 177 G C 0.129 175.058 174.900 0.048 0.000 0.998 177 G CA -0.325 44.779 45.100 0.007 0.000 0.668 177 G HN 0.514 nan 8.290 nan 0.000 0.516 178 A N -0.023 122.843 122.820 0.075 0.000 2.407 178 A HA 0.589 4.915 4.320 0.010 0.000 0.248 178 A C 1.101 178.703 177.584 0.030 0.000 1.082 178 A CA 0.710 52.795 52.037 0.080 0.000 0.785 178 A CB 0.381 19.451 19.000 0.116 0.000 1.020 178 A HN 0.221 nan 8.150 nan 0.000 0.489 179 D N 0.166 120.574 120.400 0.013 0.000 2.277 179 D HA 0.146 4.792 4.640 0.010 0.000 0.209 179 D C 0.597 176.904 176.300 0.011 0.000 0.970 179 D CA 1.140 55.140 54.000 -0.000 0.000 0.874 179 D CB 0.108 40.889 40.800 -0.032 0.000 0.982 179 D HN 0.617 nan 8.370 nan 0.000 0.504 180 L N -2.224 119.004 121.223 0.009 0.000 2.322 180 L HA 0.551 4.897 4.340 0.010 0.000 0.252 180 L C -0.945 175.948 176.870 0.038 0.000 1.055 180 L CA -1.019 53.837 54.840 0.027 0.000 0.849 180 L CB 1.921 43.983 42.059 0.004 0.000 1.446 180 L HN -0.357 nan 8.230 nan 0.000 0.416 184 c N 3.014 121.883 118.600 0.448 0.000 2.373 184 c HA 0.692 5.268 4.570 0.010 0.000 0.354 184 c C 1.390 175.759 174.090 0.465 0.000 1.249 184 c CA 0.492 57.038 56.329 0.361 0.000 1.784 184 c CB -0.152 42.522 42.510 0.274 0.000 2.408 184 c HN 0.973 nan 8.230 nan 0.000 0.542 185 A N 3.017 125.991 122.820 0.258 0.000 2.115 185 A HA 0.300 4.626 4.320 0.010 0.000 0.211 185 A C 1.060 178.763 177.584 0.198 0.000 1.169 185 A CA 0.885 53.098 52.037 0.292 0.000 0.787 185 A CB 0.014 19.073 19.000 0.099 0.000 0.858 185 A HN 0.820 nan 8.150 nan 0.000 0.474 186 T N -4.458 110.191 114.554 0.158 0.000 2.804 186 T HA 0.611 4.967 4.350 0.010 0.000 0.290 186 T C 0.481 175.292 174.700 0.185 0.000 1.099 186 T CA -0.119 62.052 62.100 0.118 0.000 1.011 186 T CB 0.983 69.875 68.868 0.041 0.000 1.291 186 T HN 0.593 nan 8.240 nan 0.000 0.523 187 G N -1.248 107.633 108.800 0.135 0.000 2.634 187 G HA2 0.558 4.523 3.960 0.010 0.000 0.255 187 G HA3 0.558 4.523 3.960 0.010 0.000 0.255 187 G C 0.169 175.147 174.900 0.129 0.000 1.205 187 G CA -0.247 44.930 45.100 0.129 0.000 0.884 187 G HN 1.067 nan 8.290 nan 0.000 0.549 188 G N -2.120 106.644 108.800 -0.060 0.000 2.818 188 G HA2 0.452 4.418 3.960 0.010 0.000 0.286 188 G HA3 0.452 4.418 3.960 0.010 0.000 0.286 188 G C 0.555 175.385 174.900 -0.116 0.000 1.364 188 G CA -0.026 44.910 45.100 -0.273 0.000 0.938 188 G HN 0.542 nan 8.290 nan 0.000 0.490 189 V N 0.712 120.539 119.914 -0.145 0.000 2.302 189 V HA -0.060 4.066 4.120 0.010 0.000 0.243 189 V C 2.646 178.728 176.094 -0.021 0.000 1.036 189 V CA 1.256 63.480 62.300 -0.127 0.000 1.020 189 V CB -0.346 31.359 31.823 -0.198 0.000 0.657 189 V HN 0.534 nan 8.190 nan 0.000 0.453 190 M N 0.690 120.323 119.600 0.055 0.000 2.562 190 M HA 0.087 4.573 4.480 0.010 0.000 0.257 190 M C 1.120 177.421 176.300 0.000 0.000 1.099 190 M CA 0.470 55.786 55.300 0.026 0.000 1.099 190 M CB -1.004 31.603 32.600 0.011 0.000 1.427 190 M HN 0.542 nan 8.290 nan 0.000 0.489 191 S N 0.597 116.333 115.700 0.060 0.000 2.632 191 S HA 0.506 4.982 4.470 0.010 0.000 0.271 191 S C 0.130 174.721 174.600 -0.016 0.000 1.260 191 S CA -0.882 57.298 58.200 -0.033 0.000 1.010 191 S CB 2.130 65.305 63.200 -0.041 0.000 0.965 191 S HN 0.338 nan 8.310 nan 0.000 0.534 192 R N 0.950 121.424 120.500 -0.044 0.000 2.349 192 R HA 0.192 4.538 4.340 0.010 0.000 0.299 192 R C -0.275 176.015 176.300 -0.017 0.000 1.027 192 R CA -0.152 55.932 56.100 -0.027 0.000 0.958 192 R CB 0.089 30.371 30.300 -0.030 0.000 1.047 192 R HN 0.893 nan 8.270 nan 0.000 0.468 193 N N 1.868 120.562 118.700 -0.009 0.000 2.727 193 N HA -0.151 4.595 4.740 0.010 0.000 0.251 193 N C -1.806 173.707 175.510 0.003 0.000 1.040 193 N CA 1.488 54.536 53.050 -0.004 0.000 0.712 193 N CB -0.731 37.753 38.487 -0.005 0.000 0.912 193 N HN 0.785 nan 8.380 nan 0.000 0.545 194 T N -1.977 112.585 114.554 0.014 0.000 2.881 194 T HA 0.402 4.758 4.350 0.010 0.000 0.290 194 T C -0.697 174.017 174.700 0.023 0.000 1.000 194 T CA -0.991 61.127 62.100 0.030 0.000 0.978 194 T CB 2.358 71.271 68.868 0.074 0.000 0.997 194 T HN 0.064 nan 8.240 nan 0.000 0.443 195 D N 2.223 122.637 120.400 0.023 0.000 2.316 195 D HA 0.252 4.898 4.640 0.010 0.000 0.245 195 D C 1.152 177.475 176.300 0.038 0.000 1.171 195 D CA -0.586 53.425 54.000 0.019 0.000 0.856 195 D CB 1.369 42.175 40.800 0.011 0.000 1.090 195 D HN 0.291 nan 8.370 nan 0.000 0.476 196 V N 4.250 124.186 119.914 0.037 0.000 2.490 196 V HA -0.222 3.904 4.120 0.010 0.000 0.250 196 V C 1.541 177.712 176.094 0.128 0.000 1.061 196 V CA 1.693 64.036 62.300 0.072 0.000 1.064 196 V CB -0.482 31.358 31.823 0.028 0.000 0.670 196 V HN 0.580 nan 8.190 nan 0.000 0.461 197 N N -0.508 118.240 118.700 0.080 0.000 2.353 197 N HA 0.247 4.993 4.740 0.010 0.000 0.185 197 N C 0.398 175.933 175.510 0.041 0.000 1.098 197 N CA 0.466 53.551 53.050 0.057 0.000 0.872 197 N CB 0.135 38.593 38.487 -0.049 0.000 0.970 197 N HN 0.460 nan 8.380 nan 0.000 0.467 198 A N 0.844 123.689 122.820 0.040 0.000 2.327 198 A HA 0.224 4.550 4.320 0.010 0.000 0.283 198 A C 0.196 177.813 177.584 0.056 0.000 1.127 198 A CA -0.415 51.645 52.037 0.037 0.000 0.810 198 A CB 0.446 19.461 19.000 0.025 0.000 1.066 198 A HN 0.126 nan 8.150 nan 0.000 0.492 199 K N 1.888 122.324 120.400 0.059 0.000 2.298 199 K HA 0.242 4.568 4.320 0.010 0.000 0.280 199 K C -0.471 176.176 176.600 0.079 0.000 1.032 199 K CA 0.080 56.417 56.287 0.084 0.000 0.958 199 K CB 0.338 32.891 32.500 0.089 0.000 0.978 199 K HN 0.809 nan 8.250 nan 0.000 0.472 200 Q N 2.783 122.647 119.800 0.106 0.000 2.337 200 Q HA 0.412 4.758 4.340 0.010 0.000 0.266 200 Q C -1.318 174.774 176.000 0.154 0.000 1.023 200 Q CA -0.862 54.965 55.803 0.039 0.000 0.829 200 Q CB 1.301 30.025 28.738 -0.024 0.000 1.306 200 Q HN 0.541 nan 8.270 nan 0.000 0.449 201 F N -0.811 119.191 119.950 0.086 0.000 2.164 201 F HA -0.234 4.300 4.527 0.012 0.000 0.455 201 F C 0.435 176.257 175.800 0.036 0.000 1.290 201 F CA 0.344 58.376 58.000 0.052 0.000 1.431 201 F CB -1.062 37.974 39.000 0.059 0.000 3.308 201 F HN 0.646 nan 8.300 nan 0.000 0.575 202 T N 0.878 115.576 114.554 0.241 0.000 2.813 202 T HA 0.415 4.771 4.350 0.010 0.000 0.297 202 T C 0.931 175.681 174.700 0.084 0.000 1.036 202 T CA -0.318 61.856 62.100 0.123 0.000 1.044 202 T CB 1.109 70.021 68.868 0.074 0.000 0.993 202 T HN 0.750 nan 8.240 nan 0.000 0.535 203 L N 0.597 121.847 121.223 0.046 0.000 2.046 203 L HA -0.001 4.345 4.340 0.010 0.000 0.208 203 L C 2.737 179.574 176.870 -0.055 0.000 1.077 203 L CA 1.988 56.834 54.840 0.009 0.000 0.747 203 L CB -1.005 41.063 42.059 0.015 0.000 0.896 203 L HN 0.982 nan 8.230 nan 0.000 0.432 204 E N -0.509 119.659 120.200 -0.053 0.000 2.070 204 E HA -0.297 4.059 4.350 0.010 0.000 0.197 204 E C 2.021 178.516 176.600 -0.176 0.000 1.004 204 E CA 1.828 58.168 56.400 -0.100 0.000 0.805 204 E CB -0.088 29.569 29.700 -0.071 0.000 0.744 204 E HN 0.650 nan 8.360 nan 0.000 0.451 205 E N -0.172 119.934 120.200 -0.156 0.000 2.077 205 E HA -0.197 4.159 4.350 0.010 0.000 0.193 205 E C 2.222 178.507 176.600 -0.525 0.000 0.989 205 E CA 1.361 57.596 56.400 -0.274 0.000 0.800 205 E CB -0.059 29.587 29.700 -0.090 0.000 0.746 205 E HN 0.355 nan 8.360 nan 0.000 0.452 206 M N 0.461 119.778 119.600 -0.471 0.000 2.117 206 M HA -0.199 4.287 4.480 0.010 0.000 0.262 206 M C 2.138 178.174 176.300 -0.439 0.000 1.065 206 M CA 1.530 56.474 55.300 -0.594 0.000 1.114 206 M CB -0.258 32.218 32.600 -0.206 0.000 1.361 206 M HN -0.018 nan 8.290 nan 0.000 0.408 207 K N 0.275 120.511 120.400 -0.274 0.000 2.057 207 K HA -0.079 4.247 4.320 0.010 0.000 0.207 207 K C 2.116 178.554 176.600 -0.270 0.000 1.049 207 K CA 1.398 57.558 56.287 -0.213 0.000 0.931 207 K CB -0.286 32.127 32.500 -0.143 0.000 0.714 207 K HN 0.282 nan 8.250 nan 0.000 0.440 208 A N 1.663 124.286 122.820 -0.330 0.000 1.908 208 A HA -0.177 4.149 4.320 0.010 0.000 0.218 208 A C 2.133 179.507 177.584 -0.350 0.000 1.181 208 A CA 1.381 53.198 52.037 -0.366 0.000 0.627 208 A CB -0.642 18.092 19.000 -0.443 0.000 0.818 208 A HN 0.178 nan 8.150 nan 0.000 0.445 209 I N -0.614 119.691 120.570 -0.442 0.000 2.142 209 I HA -0.231 3.945 4.170 0.010 0.000 0.240 209 I C 2.389 178.311 176.117 -0.324 0.000 1.078 209 I CA 1.371 62.410 61.300 -0.435 0.000 1.343 209 I CB -0.433 37.116 38.000 -0.753 0.000 1.046 209 I HN 0.168 nan 8.210 nan 0.000 0.405 210 V N 0.821 120.526 119.914 -0.347 0.000 2.295 210 V HA -0.335 3.791 4.120 0.010 0.000 0.246 210 V C 2.205 178.068 176.094 -0.385 0.000 1.049 210 V CA 2.421 64.493 62.300 -0.380 0.000 1.024 210 V CB -0.691 30.956 31.823 -0.294 0.000 0.648 210 V HN 0.479 nan 8.190 nan 0.000 0.447 211 D N -0.183 120.080 120.400 -0.230 0.000 2.104 211 D HA -0.253 4.393 4.640 0.010 0.000 0.194 211 D C 2.110 178.357 176.300 -0.089 0.000 0.994 211 D CA 1.711 55.637 54.000 -0.125 0.000 0.830 211 D CB -0.045 40.681 40.800 -0.124 0.000 0.959 211 D HN 0.439 nan 8.370 nan 0.000 0.452 212 E N -0.224 119.912 120.200 -0.107 0.000 2.072 212 E HA -0.050 4.306 4.350 0.010 0.000 0.191 212 E C 1.863 178.510 176.600 0.078 0.000 0.985 212 E CA 1.397 57.785 56.400 -0.019 0.000 0.801 212 E CB -0.547 29.146 29.700 -0.011 0.000 0.750 212 E HN 0.316 nan 8.360 nan 0.000 0.452 213 A N -0.271 122.555 122.820 0.011 0.000 1.902 213 A HA -0.197 4.129 4.320 0.010 0.000 0.217 213 A C 2.002 179.678 177.584 0.154 0.000 1.181 213 A CA 1.821 53.902 52.037 0.073 0.000 0.623 213 A CB -0.948 18.043 19.000 -0.016 0.000 0.818 213 A HN 0.494 nan 8.150 nan 0.000 0.443 214 H N -1.259 117.828 119.070 0.027 0.000 2.389 214 H HA -0.129 4.432 4.556 0.008 0.000 0.299 214 H C 2.244 177.560 175.328 -0.021 0.000 1.081 214 H CA 1.031 57.085 56.048 0.010 0.000 1.345 214 H CB -0.001 29.760 29.762 -0.002 0.000 1.393 214 H HN 0.649 nan 8.280 nan 0.000 0.520 215 N N 0.440 119.171 118.700 0.052 0.000 2.192 215 N HA -0.191 4.555 4.740 0.010 0.000 0.188 215 N C 1.236 176.615 175.510 -0.219 0.000 1.013 215 N CA 1.273 54.249 53.050 -0.123 0.000 0.863 215 N CB -0.030 38.318 38.487 -0.231 0.000 0.990 215 N HN 0.416 nan 8.380 nan 0.000 0.430 216 H N -1.572 117.525 119.070 0.045 0.000 2.551 216 H HA 0.257 4.820 4.556 0.010 0.000 0.271 216 H C 1.039 176.390 175.328 0.038 0.000 0.984 216 H CA 0.633 56.699 56.048 0.031 0.000 1.164 216 H CB 0.218 29.992 29.762 0.020 0.000 1.437 216 H HN 0.380 nan 8.280 nan 0.000 0.550 217 G N 1.620 110.500 108.800 0.132 0.000 2.176 217 G HA2 -0.290 3.676 3.960 0.010 0.000 0.252 217 G HA3 -0.290 3.676 3.960 0.010 0.000 0.252 217 G C 0.177 175.146 174.900 0.116 0.000 1.024 217 G CA 0.282 45.440 45.100 0.097 0.000 0.755 217 G HN 0.249 nan 8.290 nan 0.000 0.507 218 M N -0.614 119.083 119.600 0.161 0.000 2.423 218 M HA 0.546 5.032 4.480 0.010 0.000 0.335 218 M C 0.547 176.970 176.300 0.205 0.000 1.177 218 M CA -0.486 54.899 55.300 0.141 0.000 1.038 218 M CB 1.588 34.258 32.600 0.116 0.000 1.641 218 M HN 0.051 nan 8.290 nan 0.000 0.455 219 K N 0.890 121.387 120.400 0.161 0.000 2.087 219 K HA 0.646 4.972 4.320 0.010 0.000 0.255 219 K C -1.232 175.459 176.600 0.152 0.000 0.988 219 K CA -0.593 55.815 56.287 0.200 0.000 0.915 219 K CB 1.550 34.141 32.500 0.151 0.000 1.043 219 K HN 0.426 nan 8.250 nan 0.000 0.457 220 V N 1.832 121.844 119.914 0.163 0.000 2.407 220 V HA 0.489 4.615 4.120 0.010 0.000 0.291 220 V C -0.505 175.650 176.094 0.101 0.000 1.018 220 V CA -1.061 61.311 62.300 0.120 0.000 0.842 220 V CB 1.267 33.145 31.823 0.093 0.000 0.996 220 V HN 0.867 nan 8.190 nan 0.000 0.426 221 A N 3.829 126.684 122.820 0.058 0.000 2.306 221 A HA 0.931 5.257 4.320 0.010 0.000 0.314 221 A C 0.147 177.638 177.584 -0.155 0.000 1.164 221 A CA -0.250 51.779 52.037 -0.014 0.000 0.822 221 A CB 1.233 20.226 19.000 -0.011 0.000 1.130 221 A HN 1.444 nan 8.150 nan 0.000 0.496 222 A N 1.700 124.365 122.820 -0.258 0.000 2.332 222 A HA 0.550 4.876 4.320 0.010 0.000 0.300 222 A C -0.436 176.998 177.584 -0.251 0.000 1.153 222 A CA -0.565 51.138 52.037 -0.557 0.000 0.764 222 A CB -0.006 18.518 19.000 -0.793 0.000 1.174 222 A HN 1.199 nan 8.150 nan 0.000 0.467 223 H N 2.345 121.287 119.070 -0.213 0.000 3.091 223 H HA 0.451 5.014 4.556 0.010 0.000 0.289 223 H C -0.015 175.229 175.328 -0.140 0.000 0.995 223 H CA 1.105 57.120 56.048 -0.054 0.000 1.461 223 H CB 0.404 30.209 29.762 0.072 0.000 1.510 223 H HN 0.842 nan 8.280 nan 0.000 0.546 224 A N 5.971 128.436 122.820 -0.591 0.000 2.497 224 A HA 0.246 4.572 4.320 0.010 0.000 0.280 224 A C -0.472 176.793 177.584 -0.531 0.000 1.065 224 A CA -0.749 50.999 52.037 -0.482 0.000 0.781 224 A CB 0.653 19.529 19.000 -0.206 0.000 1.289 224 A HN 0.943 nan 8.150 nan 0.000 0.415 225 H N 2.485 121.327 119.070 -0.381 0.000 2.320 225 H HA 0.114 4.676 4.556 0.011 0.000 0.309 225 H C 1.735 177.038 175.328 -0.041 0.000 1.057 225 H CA 1.362 57.232 56.048 -0.297 0.000 1.374 225 H CB -0.010 29.563 29.762 -0.316 0.000 1.421 225 H HN 0.749 nan 8.280 nan 0.000 0.532 226 G N 1.114 110.066 108.800 0.253 0.000 2.491 226 G HA2 0.129 4.095 3.960 0.010 0.000 0.238 226 G HA3 0.129 4.095 3.960 0.010 0.000 0.238 226 G C 1.145 176.166 174.900 0.201 0.000 1.277 226 G CA -0.194 45.105 45.100 0.332 0.000 0.851 226 G HN 0.249 nan 8.290 nan 0.000 0.573 227 L N 3.102 124.443 121.223 0.198 0.000 2.046 227 L HA -0.051 4.295 4.340 0.010 0.000 0.208 227 L C 2.450 179.365 176.870 0.074 0.000 1.077 227 L CA 1.638 56.552 54.840 0.124 0.000 0.747 227 L CB -0.453 41.663 42.059 0.095 0.000 0.896 227 L HN 0.639 nan 8.230 nan 0.000 0.432 228 I N -0.797 119.810 120.570 0.062 0.000 2.493 228 I HA -0.150 4.026 4.170 0.010 0.000 0.254 228 I C 2.085 178.239 176.117 0.062 0.000 1.160 228 I CA 1.299 62.629 61.300 0.051 0.000 1.445 228 I CB -0.387 37.636 38.000 0.039 0.000 1.086 228 I HN 0.387 nan 8.210 nan 0.000 0.433 229 G N 0.597 109.438 108.800 0.068 0.000 2.408 229 G HA2 -0.120 3.846 3.960 0.010 0.000 0.215 229 G HA3 -0.120 3.846 3.960 0.010 0.000 0.215 229 G C 1.571 176.504 174.900 0.055 0.000 1.156 229 G CA 0.513 45.658 45.100 0.076 0.000 0.793 229 G HN 0.403 nan 8.290 nan 0.000 0.535 230 I N 0.702 121.291 120.570 0.033 0.000 2.163 230 I HA -0.208 3.968 4.170 0.010 0.000 0.243 230 I C 2.785 178.922 176.117 0.033 0.000 1.085 230 I CA 1.256 62.564 61.300 0.014 0.000 1.347 230 I CB -0.160 37.847 38.000 0.013 0.000 1.044 230 I HN 0.088 nan 8.210 nan 0.000 0.408 231 K N 0.985 121.410 120.400 0.043 0.000 2.020 231 K HA -0.217 4.109 4.320 0.010 0.000 0.212 231 K C 2.314 178.944 176.600 0.051 0.000 1.050 231 K CA 1.813 58.126 56.287 0.043 0.000 0.929 231 K CB -0.434 32.090 32.500 0.041 0.000 0.714 231 K HN 0.352 nan 8.250 nan 0.000 0.443 232 A N 1.560 124.419 122.820 0.065 0.000 1.902 232 A HA -0.136 4.190 4.320 0.010 0.000 0.217 232 A C 2.412 180.057 177.584 0.102 0.000 1.181 232 A CA 1.969 54.055 52.037 0.082 0.000 0.623 232 A CB -0.711 18.351 19.000 0.103 0.000 0.818 232 A HN 0.373 nan 8.150 nan 0.000 0.443 233 A N -0.186 122.701 122.820 0.113 0.000 1.902 233 A HA -0.072 4.254 4.320 0.010 0.000 0.217 233 A C 2.123 179.765 177.584 0.096 0.000 1.181 233 A CA 1.538 53.657 52.037 0.136 0.000 0.623 233 A CB -0.589 18.438 19.000 0.045 0.000 0.818 233 A HN 0.502 nan 8.150 nan 0.000 0.443 234 I N -0.764 119.843 120.570 0.062 0.000 2.202 234 I HA -0.239 3.937 4.170 0.010 0.000 0.242 234 I C 2.518 178.668 176.117 0.055 0.000 1.091 234 I CA 1.736 63.068 61.300 0.053 0.000 1.368 234 I CB -0.217 37.806 38.000 0.039 0.000 1.058 234 I HN 0.298 nan 8.210 nan 0.000 0.410 235 K N 1.022 121.452 120.400 0.051 0.000 2.147 235 K HA -0.155 4.171 4.320 0.010 0.000 0.205 235 K C 2.062 178.684 176.600 0.037 0.000 1.049 235 K CA 1.343 57.655 56.287 0.041 0.000 0.936 235 K CB -0.051 32.471 32.500 0.036 0.000 0.722 235 K HN 0.332 nan 8.250 nan 0.000 0.446 236 A N -0.056 122.793 122.820 0.048 0.000 2.067 236 A HA 0.118 4.444 4.320 0.010 0.000 0.217 236 A C 1.236 178.839 177.584 0.032 0.000 1.156 236 A CA 1.110 53.163 52.037 0.026 0.000 0.683 236 A CB -0.202 18.818 19.000 0.033 0.000 0.808 236 A HN 0.482 nan 8.150 nan 0.000 0.455 237 G N -0.725 108.116 108.800 0.069 0.000 2.173 237 G HA2 -0.001 3.965 3.960 0.010 0.000 0.174 237 G HA3 -0.001 3.965 3.960 0.010 0.000 0.174 237 G C 0.211 175.201 174.900 0.150 0.000 1.025 237 G CA 0.154 45.317 45.100 0.105 0.000 0.706 237 G HN 1.620 nan 8.290 nan 0.000 0.499 238 V N -2.401 117.588 119.914 0.125 0.000 3.096 238 V HA 0.576 4.702 4.120 0.010 0.000 0.306 238 V C 1.168 177.350 176.094 0.146 0.000 1.088 238 V CA 0.980 63.361 62.300 0.135 0.000 1.129 238 V CB 0.999 32.884 31.823 0.104 0.000 1.014 238 V HN 0.145 nan 8.190 nan 0.000 0.486 239 D N 1.161 121.660 120.400 0.165 0.000 2.271 239 D HA 0.132 4.778 4.640 0.010 0.000 0.206 239 D C 0.729 177.086 176.300 0.095 0.000 0.967 239 D CA 1.320 55.406 54.000 0.142 0.000 0.867 239 D CB 0.143 41.046 40.800 0.172 0.000 0.960 239 D HN 0.941 nan 8.370 nan 0.000 0.509 240 S N -0.757 114.987 115.700 0.072 0.000 2.541 240 S HA 0.593 5.069 4.470 0.010 0.000 0.271 240 S C -1.053 173.544 174.600 -0.005 0.000 1.133 240 S CA -1.012 57.213 58.200 0.042 0.000 0.876 240 S CB 2.059 65.296 63.200 0.061 0.000 1.105 240 S HN -0.156 nan 8.310 nan 0.000 0.470 241 V N 2.776 122.675 119.914 -0.025 0.000 2.357 241 V HA 0.449 4.575 4.120 0.010 0.000 0.284 241 V C -0.380 175.654 176.094 -0.099 0.000 1.018 241 V CA -0.597 61.659 62.300 -0.073 0.000 0.841 241 V CB 1.230 33.013 31.823 -0.066 0.000 0.991 241 V HN 0.886 nan 8.190 nan 0.000 0.437 242 E N 4.571 124.694 120.200 -0.129 0.000 2.354 242 E HA 0.293 4.649 4.350 0.010 0.000 0.269 242 E C 0.780 177.159 176.600 -0.368 0.000 1.036 242 E CA -0.035 56.213 56.400 -0.254 0.000 0.876 242 E CB 0.464 30.080 29.700 -0.140 0.000 1.009 242 E HN 0.825 nan 8.360 nan 0.000 0.416 243 H N 1.578 120.494 119.070 -0.257 0.000 4.884 243 H HA -0.345 4.217 4.556 0.010 0.000 0.061 243 H C 0.805 175.988 175.328 -0.242 0.000 0.590 243 H CA 1.748 57.607 56.048 -0.315 0.000 0.961 243 H CB -1.381 28.035 29.762 -0.575 0.000 0.443 243 H HN 0.757 nan 8.280 nan 0.000 0.794 244 A N 0.502 123.238 122.820 -0.142 0.000 2.745 244 A HA -0.246 4.080 4.320 0.010 0.000 0.296 244 A C 1.719 179.233 177.584 -0.117 0.000 1.500 244 A CA 1.714 53.686 52.037 -0.109 0.000 0.766 244 A CB -1.940 17.023 19.000 -0.062 0.000 1.030 244 A HN 0.671 nan 8.150 nan 0.000 0.489 245 S N -1.476 114.098 115.700 -0.209 0.000 2.399 245 S HA 0.010 4.486 4.470 0.010 0.000 0.231 245 S C 0.637 174.930 174.600 -0.513 0.000 1.022 245 S CA 1.674 59.623 58.200 -0.419 0.000 0.983 245 S CB -0.211 62.618 63.200 -0.618 0.000 0.803 245 S HN 0.768 nan 8.310 nan 0.000 0.480 246 F N 0.832 120.788 119.950 0.010 0.000 2.928 246 F HA 0.486 5.018 4.527 0.008 0.000 0.337 246 F C 0.053 175.854 175.800 0.002 0.000 1.259 246 F CA -1.310 56.690 58.000 0.000 0.000 1.267 246 F CB -0.274 38.724 39.000 -0.004 0.000 0.986 246 F HN 0.035 nan 8.300 nan 0.000 0.507 247 I N 2.713 123.349 120.570 0.109 0.000 2.471 247 I HA 0.078 4.254 4.170 0.010 0.000 0.286 247 I C 0.103 176.264 176.117 0.074 0.000 1.079 247 I CA -0.251 61.093 61.300 0.074 0.000 1.398 247 I CB 0.146 38.166 38.000 0.033 0.000 1.403 247 I HN 0.238 nan 8.210 nan 0.000 0.530 248 D N 4.911 125.350 120.400 0.065 0.000 2.478 248 D HA 0.133 4.779 4.640 0.010 0.000 0.263 248 D C 0.487 176.809 176.300 0.037 0.000 1.153 248 D CA -0.441 53.591 54.000 0.053 0.000 1.038 248 D CB 0.647 41.475 40.800 0.047 0.000 1.120 248 D HN 0.405 nan 8.370 nan 0.000 0.564 249 D N -0.116 120.302 120.400 0.031 0.000 2.116 249 D HA -0.186 4.460 4.640 0.010 0.000 0.193 249 D C 1.679 177.990 176.300 0.018 0.000 0.998 249 D CA 1.547 55.560 54.000 0.022 0.000 0.836 249 D CB -0.065 40.746 40.800 0.020 0.000 0.951 249 D HN 0.593 nan 8.370 nan 0.000 0.449 250 E N -0.419 119.793 120.200 0.019 0.000 2.110 250 E HA -0.132 4.224 4.350 0.010 0.000 0.193 250 E C 2.029 178.640 176.600 0.018 0.000 0.988 250 E CA 1.628 58.038 56.400 0.017 0.000 0.804 250 E CB -0.143 29.567 29.700 0.018 0.000 0.745 250 E HN 0.430 nan 8.360 nan 0.000 0.458 251 T N -1.495 113.073 114.554 0.023 0.000 3.057 251 T HA 0.113 4.469 4.350 0.010 0.000 0.254 251 T C 1.886 176.598 174.700 0.020 0.000 1.094 251 T CA -0.066 62.048 62.100 0.023 0.000 1.088 251 T CB -0.125 68.761 68.868 0.029 0.000 0.934 251 T HN 0.002 nan 8.240 nan 0.000 0.497 252 I N 1.991 122.572 120.570 0.018 0.000 2.252 252 I HA -0.117 4.059 4.170 0.010 0.000 0.245 252 I C 2.133 178.254 176.117 0.008 0.000 1.102 252 I CA 1.321 62.628 61.300 0.011 0.000 1.385 252 I CB -0.251 37.754 38.000 0.008 0.000 1.064 252 I HN 0.142 nan 8.210 nan 0.000 0.414 253 D N 0.472 120.877 120.400 0.008 0.000 2.144 253 D HA -0.171 4.475 4.640 0.010 0.000 0.199 253 D C 2.278 178.584 176.300 0.010 0.000 0.984 253 D CA 1.300 55.304 54.000 0.006 0.000 0.834 253 D CB -0.201 40.603 40.800 0.006 0.000 0.955 253 D HN 0.291 nan 8.370 nan 0.000 0.465 254 M N 0.498 120.107 119.600 0.014 0.000 2.080 254 M HA -0.178 4.308 4.480 0.010 0.000 0.260 254 M C 2.260 178.571 176.300 0.019 0.000 1.068 254 M CA 1.604 56.914 55.300 0.017 0.000 1.109 254 M CB -0.165 32.448 32.600 0.021 0.000 1.342 254 M HN 0.008 nan 8.290 nan 0.000 0.405 255 A N 0.299 123.130 122.820 0.018 0.000 1.902 255 A HA -0.138 4.188 4.320 0.010 0.000 0.217 255 A C 2.003 179.597 177.584 0.017 0.000 1.181 255 A CA 1.461 53.510 52.037 0.019 0.000 0.623 255 A CB -0.853 18.157 19.000 0.017 0.000 0.818 255 A HN 0.465 nan 8.150 nan 0.000 0.443 256 I N -0.591 119.985 120.570 0.011 0.000 2.179 256 I HA -0.252 3.924 4.170 0.010 0.000 0.242 256 I C 2.527 178.649 176.117 0.010 0.000 1.088 256 I CA 1.783 63.087 61.300 0.007 0.000 1.357 256 I CB -0.211 37.788 38.000 -0.001 0.000 1.051 256 I HN 0.313 nan 8.210 nan 0.000 0.409 257 K N 0.719 121.125 120.400 0.010 0.000 2.147 257 K HA -0.164 4.162 4.320 0.010 0.000 0.205 257 K C 1.386 177.995 176.600 0.015 0.000 1.049 257 K CA 1.367 57.661 56.287 0.011 0.000 0.936 257 K CB 0.009 32.516 32.500 0.012 0.000 0.722 257 K HN 0.340 nan 8.250 nan 0.000 0.446 258 N N 0.931 119.643 118.700 0.020 0.000 2.280 258 N HA -0.015 4.731 4.740 0.010 0.000 0.192 258 N C -0.435 175.092 175.510 0.028 0.000 1.109 258 N CA 0.114 53.179 53.050 0.026 0.000 0.855 258 N CB 0.405 38.912 38.487 0.033 0.000 0.974 258 N HN 0.166 nan 8.380 nan 0.000 0.482 259 N N 0.855 119.570 118.700 0.024 0.000 2.725 259 N HA -0.127 4.619 4.740 0.010 0.000 0.249 259 N C -0.922 174.610 175.510 0.036 0.000 1.103 259 N CA 0.834 53.900 53.050 0.026 0.000 0.707 259 N CB -1.576 36.924 38.487 0.022 0.000 1.043 259 N HN 0.158 nan 8.380 nan 0.000 0.553 260 T N 0.376 114.952 114.554 0.037 0.000 2.752 260 T HA 0.302 4.658 4.350 0.010 0.000 0.295 260 T C 0.931 175.653 174.700 0.036 0.000 0.923 260 T CA -0.400 61.725 62.100 0.042 0.000 1.112 260 T CB 1.575 70.467 68.868 0.039 0.000 0.884 260 T HN -0.072 nan 8.240 nan 0.000 0.525 261 V N 4.836 124.776 119.914 0.044 0.000 2.686 261 V HA 0.148 4.274 4.120 0.010 0.000 0.295 261 V C 0.120 176.234 176.094 0.033 0.000 1.055 261 V CA -0.610 61.716 62.300 0.043 0.000 1.050 261 V CB 0.818 32.675 31.823 0.057 0.000 0.984 261 V HN 0.578 nan 8.190 nan 0.000 0.482 262 L N 4.379 125.622 121.223 0.032 0.000 2.262 262 L HA 0.353 4.699 4.340 0.010 0.000 0.288 262 L C 0.411 177.298 176.870 0.027 0.000 1.035 262 L CA 0.533 55.385 54.840 0.020 0.000 0.820 262 L CB 1.182 43.255 42.059 0.023 0.000 1.204 262 L HN 0.653 nan 8.230 nan 0.000 0.424 263 S N 5.756 121.451 115.700 -0.009 0.000 2.464 263 S HA 0.584 5.059 4.470 0.010 0.000 0.313 263 S C -0.192 174.332 174.600 -0.125 0.000 1.078 263 S CA -0.549 57.635 58.200 -0.028 0.000 1.096 263 S CB -0.239 62.961 63.200 -0.000 0.000 1.032 263 S HN 0.493 nan 8.310 nan 0.000 0.498 264 M N 4.253 123.807 119.600 -0.077 0.000 2.227 264 M HA 0.333 4.819 4.480 0.010 0.000 0.335 264 M C -0.847 175.313 176.300 -0.233 0.000 1.053 264 M CA -0.824 54.406 55.300 -0.118 0.000 0.973 264 M CB 1.594 34.232 32.600 0.063 0.000 1.623 264 M HN 0.497 nan 8.290 nan 0.000 0.434 265 D N 4.597 124.831 120.400 -0.276 0.000 2.518 265 D HA 0.185 4.831 4.640 0.010 0.000 0.230 265 D C 0.874 177.001 176.300 -0.288 0.000 1.138 265 D CA -0.430 53.393 54.000 -0.295 0.000 0.964 265 D CB -0.054 40.586 40.800 -0.267 0.000 1.011 265 D HN 0.746 nan 8.370 nan 0.000 0.517 266 I N -2.345 117.994 120.570 -0.384 0.000 2.716 266 I HA 0.034 4.210 4.170 0.010 0.000 0.259 266 I C 1.784 177.680 176.117 -0.368 0.000 1.172 266 I CA 0.043 61.095 61.300 -0.414 0.000 1.478 266 I CB -0.377 37.249 38.000 -0.623 0.000 1.104 266 I HN 0.085 nan 8.210 nan 0.000 0.439 267 F N 2.127 121.700 119.950 -0.628 0.000 2.113 267 F HA -0.075 4.457 4.527 0.009 0.000 0.297 267 F C 2.312 177.732 175.800 -0.632 0.000 1.103 267 F CA 1.612 59.025 58.000 -0.978 0.000 1.248 267 F CB -0.652 37.717 39.000 -1.052 0.000 0.999 267 F HN -0.101 nan 8.300 nan 0.000 0.475 268 V N 0.830 120.270 119.914 -0.791 0.000 2.688 268 V HA -0.251 3.875 4.120 0.010 0.000 0.256 268 V C 2.441 178.267 176.094 -0.446 0.000 1.084 268 V CA 2.312 64.180 62.300 -0.721 0.000 1.103 268 V CB -0.964 30.742 31.823 -0.195 0.000 0.688 268 V HN 0.670 nan 8.190 nan 0.000 0.480 269 S N -0.761 114.727 115.700 -0.352 0.000 2.419 269 S HA -0.211 4.265 4.470 0.010 0.000 0.233 269 S C 1.599 176.082 174.600 -0.195 0.000 1.016 269 S CA 1.520 59.588 58.200 -0.221 0.000 0.974 269 S CB -0.525 62.563 63.200 -0.187 0.000 0.786 269 S HN 0.658 nan 8.310 nan 0.000 0.492 270 D N 0.279 120.525 120.400 -0.255 0.000 2.183 270 D HA 0.022 4.668 4.640 0.010 0.000 0.203 270 D C 1.486 177.683 176.300 -0.171 0.000 0.969 270 D CA 0.758 54.668 54.000 -0.149 0.000 0.842 270 D CB -0.383 40.403 40.800 -0.024 0.000 0.957 270 D HN 0.592 nan 8.370 nan 0.000 0.484 271 Y N 1.005 121.049 120.300 -0.426 0.000 2.163 271 Y HA -0.094 4.463 4.550 0.010 0.000 0.288 271 Y C 2.011 177.806 175.900 -0.174 0.000 1.136 271 Y CA 1.307 59.227 58.100 -0.300 0.000 1.147 271 Y CB -0.173 38.059 38.460 -0.379 0.000 0.987 271 Y HN -0.111 nan 8.280 nan 0.000 0.509 272 I N -0.133 120.393 120.570 -0.072 0.000 2.179 272 I HA -0.329 3.847 4.170 0.010 0.000 0.242 272 I C 2.192 178.216 176.117 -0.155 0.000 1.088 272 I CA 1.455 62.700 61.300 -0.092 0.000 1.357 272 I CB -0.447 37.529 38.000 -0.040 0.000 1.051 272 I HN 0.241 nan 8.210 nan 0.000 0.409 273 L N 0.085 121.228 121.223 -0.133 0.000 2.217 273 L HA -0.034 4.312 4.340 0.010 0.000 0.211 273 L C 2.311 179.108 176.870 -0.121 0.000 1.107 273 L CA 1.108 55.883 54.840 -0.109 0.000 0.783 273 L CB -0.828 41.184 42.059 -0.079 0.000 0.919 273 L HN 0.314 nan 8.230 nan 0.000 0.442 274 G N -0.723 107.983 108.800 -0.157 0.000 2.618 274 G HA2 -0.071 3.895 3.960 0.010 0.000 0.222 274 G HA3 -0.071 3.895 3.960 0.010 0.000 0.222 274 G C 1.245 176.010 174.900 -0.225 0.000 1.520 274 G CA -0.121 44.889 45.100 -0.151 0.000 0.930 274 G HN 0.122 nan 8.290 nan 0.000 0.547 275 E N 0.882 120.867 120.200 -0.360 0.000 2.150 275 E HA -0.064 4.292 4.350 0.010 0.000 0.193 275 E C 2.564 178.849 176.600 -0.525 0.000 0.985 275 E CA 1.053 57.182 56.400 -0.451 0.000 0.814 275 E CB -0.407 28.928 29.700 -0.609 0.000 0.752 275 E HN 0.378 nan 8.360 nan 0.000 0.466 276 G N 1.061 109.464 108.800 -0.661 0.000 2.511 276 G HA2 -0.013 3.953 3.960 0.010 0.000 0.217 276 G HA3 -0.013 3.953 3.960 0.010 0.000 0.217 276 G C 1.701 176.480 174.900 -0.201 0.000 1.133 276 G CA 0.600 45.450 45.100 -0.416 0.000 0.792 276 G HN 0.327 nan 8.290 nan 0.000 0.539 277 A N 0.522 123.232 122.820 -0.183 0.000 1.972 277 A HA 0.035 4.361 4.320 0.010 0.000 0.219 277 A C 2.123 179.652 177.584 -0.091 0.000 1.169 277 A CA 1.912 53.880 52.037 -0.115 0.000 0.635 277 A CB -0.209 18.730 19.000 -0.101 0.000 0.810 277 A HN 0.361 nan 8.150 nan 0.000 0.446 278 K N -1.208 119.132 120.400 -0.100 0.000 2.354 278 K HA 0.346 4.672 4.320 0.010 0.000 0.194 278 K C 1.735 178.298 176.600 -0.063 0.000 1.038 278 K CA 0.606 56.851 56.287 -0.070 0.000 1.052 278 K CB 0.026 32.489 32.500 -0.062 0.000 0.861 278 K HN 0.347 nan 8.250 nan 0.000 0.535 279 A N 0.255 123.025 122.820 -0.083 0.000 2.066 279 A HA 0.123 4.449 4.320 0.010 0.000 0.218 279 A C 1.314 178.877 177.584 -0.036 0.000 1.157 279 A CA 1.283 53.287 52.037 -0.054 0.000 0.670 279 A CB -0.166 18.799 19.000 -0.058 0.000 0.804 279 A HN 0.436 nan 8.150 nan 0.000 0.453 280 G N -1.587 107.187 108.800 -0.044 0.000 2.200 280 G HA2 -0.062 3.904 3.960 0.010 0.000 0.145 280 G HA3 -0.062 3.904 3.960 0.010 0.000 0.145 280 G C -0.022 174.855 174.900 -0.038 0.000 1.021 280 G CA -0.204 44.874 45.100 -0.036 0.000 0.720 280 G HN 0.283 nan 8.290 nan 0.000 0.494 281 I N 2.057 122.601 120.570 -0.043 0.000 2.471 281 I HA 0.257 4.432 4.170 0.010 0.000 0.286 281 I C 1.323 177.414 176.117 -0.043 0.000 1.079 281 I CA -0.500 60.775 61.300 -0.041 0.000 1.398 281 I CB 0.584 38.558 38.000 -0.043 0.000 1.403 281 I HN 0.052 nan 8.210 nan 0.000 0.530 282 R N 3.976 124.452 120.500 -0.040 0.000 2.784 282 R HA -0.024 4.322 4.340 0.010 0.000 0.266 282 R C 1.118 177.395 176.300 -0.038 0.000 1.044 282 R CA -0.474 55.604 56.100 -0.037 0.000 1.151 282 R CB 0.519 30.798 30.300 -0.035 0.000 1.037 282 R HN 0.533 nan 8.270 nan 0.000 0.478 283 E N 1.732 121.911 120.200 -0.035 0.000 2.118 283 E HA -0.229 4.127 4.350 0.010 0.000 0.195 283 E C 1.529 178.108 176.600 -0.034 0.000 0.992 283 E CA 1.408 57.788 56.400 -0.034 0.000 0.804 283 E CB 0.026 29.709 29.700 -0.029 0.000 0.741 283 E HN 0.576 nan 8.360 nan 0.000 0.458 284 E N -0.297 119.884 120.200 -0.032 0.000 2.150 284 E HA -0.101 4.255 4.350 0.010 0.000 0.193 284 E C 1.855 178.433 176.600 -0.037 0.000 0.985 284 E CA 1.011 57.393 56.400 -0.031 0.000 0.814 284 E CB 0.140 29.824 29.700 -0.026 0.000 0.752 284 E HN 0.054 nan 8.360 nan 0.000 0.466 285 S N 0.515 116.191 115.700 -0.040 0.000 2.387 285 S HA -0.035 4.441 4.470 0.010 0.000 0.226 285 S C 1.933 176.497 174.600 -0.059 0.000 1.026 285 S CA 0.515 58.686 58.200 -0.048 0.000 0.972 285 S CB -0.049 63.125 63.200 -0.043 0.000 0.814 285 S HN 0.255 nan 8.310 nan 0.000 0.477 286 L N 1.558 122.748 121.223 -0.055 0.000 2.093 286 L HA -0.076 4.270 4.340 0.010 0.000 0.208 286 L C 2.064 178.900 176.870 -0.057 0.000 1.085 286 L CA 0.756 55.560 54.840 -0.059 0.000 0.755 286 L CB -0.612 41.413 42.059 -0.055 0.000 0.904 286 L HN 0.221 nan 8.230 nan 0.000 0.435 287 N N 0.378 119.049 118.700 -0.048 0.000 2.188 287 N HA -0.140 4.606 4.740 0.010 0.000 0.184 287 N C 1.717 177.198 175.510 -0.048 0.000 1.018 287 N CA 1.138 54.162 53.050 -0.042 0.000 0.858 287 N CB -0.077 38.389 38.487 -0.035 0.000 0.989 287 N HN 0.288 nan 8.380 nan 0.000 0.426 288 K N 0.318 120.682 120.400 -0.060 0.000 2.288 288 K HA -0.070 4.256 4.320 0.010 0.000 0.201 288 K C 1.500 178.029 176.600 -0.118 0.000 1.048 288 K CA 0.572 56.812 56.287 -0.080 0.000 0.956 288 K CB 0.144 32.590 32.500 -0.089 0.000 0.746 288 K HN 0.047 nan 8.250 nan 0.000 0.461 289 E N 1.355 121.488 120.200 -0.112 0.000 2.107 289 E HA -0.086 4.270 4.350 0.010 0.000 0.191 289 E C 1.653 178.193 176.600 -0.100 0.000 0.982 289 E CA 1.217 57.539 56.400 -0.130 0.000 0.809 289 E CB 0.141 29.775 29.700 -0.110 0.000 0.756 289 E HN 0.104 nan 8.360 nan 0.000 0.459 290 R N -0.556 119.904 120.500 -0.066 0.000 2.115 290 R HA -0.057 4.289 4.340 0.010 0.000 0.230 290 R C 2.037 178.328 176.300 -0.015 0.000 1.111 290 R CA 0.902 56.978 56.100 -0.040 0.000 0.976 290 R CB -0.205 30.077 30.300 -0.030 0.000 0.870 290 R HN 0.174 nan 8.270 nan 0.000 0.445 291 L N -0.443 120.777 121.223 -0.005 0.000 2.141 291 L HA -0.119 4.227 4.340 0.010 0.000 0.209 291 L C 1.991 178.955 176.870 0.157 0.000 1.094 291 L CA 1.314 56.194 54.840 0.067 0.000 0.763 291 L CB -0.052 42.045 42.059 0.063 0.000 0.908 291 L HN -0.032 nan 8.230 nan 0.000 0.437 292 V N -1.617 118.287 119.914 -0.017 0.000 2.581 292 V HA 0.110 4.236 4.120 0.010 0.000 0.240 292 V C 2.365 178.335 176.094 -0.207 0.000 1.054 292 V CA 1.139 63.315 62.300 -0.208 0.000 1.076 292 V CB -0.695 30.862 31.823 -0.443 0.000 0.748 292 V HN 0.443 nan 8.190 nan 0.000 0.474 293 G N 0.347 109.053 108.800 -0.157 0.000 2.628 293 G HA2 -0.383 3.583 3.960 0.010 0.000 0.217 293 G HA3 -0.383 3.583 3.960 0.010 0.000 0.217 293 G C 1.592 176.403 174.900 -0.149 0.000 1.240 293 G CA 1.558 46.566 45.100 -0.153 0.000 0.792 293 G HN 0.447 nan 8.290 nan 0.000 0.593 294 K N 0.346 120.697 120.400 -0.081 0.000 2.057 294 K HA -0.116 4.210 4.320 0.010 0.000 0.207 294 K C 2.482 179.031 176.600 -0.085 0.000 1.049 294 K CA 1.687 57.941 56.287 -0.055 0.000 0.931 294 K CB -0.169 32.344 32.500 0.021 0.000 0.714 294 K HN 0.247 nan 8.250 nan 0.000 0.440 295 K N 0.850 121.229 120.400 -0.034 0.000 2.148 295 K HA -0.136 4.190 4.320 0.010 0.000 0.204 295 K C 2.197 178.746 176.600 -0.085 0.000 1.050 295 K CA 1.163 57.459 56.287 0.015 0.000 0.942 295 K CB 0.053 32.671 32.500 0.197 0.000 0.724 295 K HN 0.213 nan 8.250 nan 0.000 0.446 296 Q N 0.515 120.196 119.800 -0.198 0.000 2.079 296 Q HA -0.179 4.167 4.340 0.010 0.000 0.200 296 Q C 1.817 177.671 176.000 -0.242 0.000 0.974 296 Q CA 1.435 57.099 55.803 -0.232 0.000 0.840 296 Q CB 0.016 28.597 28.738 -0.262 0.000 0.898 296 Q HN 0.298 nan 8.270 nan 0.000 0.430 297 R N -0.098 120.128 120.500 -0.456 0.000 2.193 297 R HA -0.055 4.291 4.340 0.010 0.000 0.213 297 R C 1.426 177.325 176.300 -0.668 0.000 1.055 297 R CA 1.105 56.719 56.100 -0.811 0.000 0.995 297 R CB -0.336 29.019 30.300 -1.575 0.000 0.893 297 R HN 0.355 nan 8.270 nan 0.000 0.459 298 E N 1.212 121.181 120.200 -0.384 0.000 2.072 298 E HA -0.093 4.263 4.350 0.010 0.000 0.191 298 E C 1.565 178.221 176.600 0.092 0.000 0.985 298 E CA 1.037 57.454 56.400 0.028 0.000 0.801 298 E CB -0.046 29.707 29.700 0.088 0.000 0.750 298 E HN 0.380 nan 8.360 nan 0.000 0.452 299 N N 0.337 119.061 118.700 0.039 0.000 2.331 299 N HA -0.119 4.627 4.740 0.010 0.000 0.180 299 N C 1.549 177.113 175.510 0.090 0.000 1.019 299 N CA 0.572 53.659 53.050 0.063 0.000 0.881 299 N CB -0.210 38.301 38.487 0.039 0.000 0.972 299 N HN 0.133 nan 8.380 nan 0.000 0.435 300 F N 1.511 121.425 119.950 -0.061 0.000 2.102 300 F HA -0.087 4.447 4.527 0.012 0.000 0.298 300 F C 2.437 178.291 175.800 0.091 0.000 1.105 300 F CA 1.183 59.171 58.000 -0.021 0.000 1.239 300 F CB -0.245 38.691 39.000 -0.106 0.000 0.991 300 F HN -0.086 nan 8.300 nan 0.000 0.474 301 M N 0.379 120.103 119.600 0.205 0.000 2.086 301 M HA -0.244 4.242 4.480 0.010 0.000 0.261 301 M C 2.085 178.440 176.300 0.092 0.000 1.067 301 M CA 2.271 57.694 55.300 0.203 0.000 1.116 301 M CB -0.519 32.346 32.600 0.442 0.000 1.348 301 M HN 0.305 nan 8.290 nan 0.000 0.407 302 N N 0.448 119.203 118.700 0.090 0.000 2.166 302 N HA -0.087 4.659 4.740 0.010 0.000 0.186 302 N C 1.511 177.025 175.510 0.005 0.000 1.019 302 N CA 1.988 55.069 53.050 0.053 0.000 0.856 302 N CB -0.223 38.301 38.487 0.062 0.000 0.993 302 N HN 0.433 nan 8.380 nan 0.000 0.426 303 A N -0.851 121.959 122.820 -0.017 0.000 1.930 303 A HA -0.129 4.197 4.320 0.010 0.000 0.217 303 A C 2.145 179.692 177.584 -0.062 0.000 1.175 303 A CA 1.705 53.720 52.037 -0.038 0.000 0.627 303 A CB -1.077 17.903 19.000 -0.034 0.000 0.815 303 A HN 0.619 nan 8.150 nan 0.000 0.443 304 H N 0.321 119.259 119.070 -0.220 0.000 2.357 304 H HA -0.108 4.454 4.556 0.010 0.000 0.301 304 H C 2.192 177.457 175.328 -0.104 0.000 1.082 304 H CA 2.019 57.938 56.048 -0.214 0.000 1.342 304 H CB -0.178 29.374 29.762 -0.351 0.000 1.389 304 H HN 0.483 nan 8.280 nan 0.000 0.511 305 R N 0.711 121.097 120.500 -0.190 0.000 2.073 305 R HA -0.091 4.255 4.340 0.010 0.000 0.234 305 R C 2.064 178.272 176.300 -0.153 0.000 1.134 305 R CA 1.541 57.529 56.100 -0.188 0.000 0.952 305 R CB -0.264 30.006 30.300 -0.051 0.000 0.850 305 R HN 0.318 nan 8.270 nan 0.000 0.433 306 R N -0.540 119.903 120.500 -0.096 0.000 2.237 306 R HA -0.026 4.320 4.340 0.010 0.000 0.219 306 R C 0.840 177.093 176.300 -0.078 0.000 1.080 306 R CA 0.894 56.955 56.100 -0.066 0.000 0.995 306 R CB 0.055 30.335 30.300 -0.034 0.000 0.875 306 R HN 0.686 nan 8.270 nan 0.000 0.462 307 G N -0.554 108.176 108.800 -0.116 0.000 2.143 307 G HA2 -0.189 3.777 3.960 0.010 0.000 0.175 307 G HA3 -0.189 3.777 3.960 0.010 0.000 0.175 307 G C -0.052 174.814 174.900 -0.057 0.000 1.004 307 G CA -0.207 44.830 45.100 -0.106 0.000 0.671 307 G HN 0.463 nan 8.290 nan 0.000 0.512 308 A N 0.127 122.920 122.820 -0.044 0.000 2.354 308 A HA 0.741 5.067 4.320 0.010 0.000 0.269 308 A C 0.640 178.233 177.584 0.014 0.000 1.109 308 A CA -0.304 51.727 52.037 -0.011 0.000 0.800 308 A CB 0.302 19.297 19.000 -0.008 0.000 1.045 308 A HN 0.817 nan 8.150 nan 0.000 0.489 309 I N 2.380 122.966 120.570 0.026 0.000 2.517 309 I HA 0.126 4.302 4.170 0.010 0.000 0.285 309 I C -0.317 175.833 176.117 0.056 0.000 1.106 309 I CA 0.787 62.114 61.300 0.046 0.000 1.402 309 I CB 0.058 38.082 38.000 0.040 0.000 1.399 309 I HN 0.399 nan 8.210 nan 0.000 0.535 310 I N 6.189 126.806 120.570 0.079 0.000 2.436 310 I HA 0.302 4.478 4.170 0.010 0.000 0.289 310 I C 0.354 176.549 176.117 0.131 0.000 1.010 310 I CA -0.424 60.936 61.300 0.099 0.000 1.098 310 I CB 1.957 40.012 38.000 0.092 0.000 1.266 310 I HN 0.593 nan 8.210 nan 0.000 0.434 311 T N 1.795 116.423 114.554 0.123 0.000 2.944 311 T HA 0.436 4.792 4.350 0.010 0.000 0.284 311 T C -0.430 174.383 174.700 0.188 0.000 1.010 311 T CA -0.571 61.614 62.100 0.141 0.000 1.025 311 T CB 1.539 70.461 68.868 0.091 0.000 1.079 311 T HN 0.257 nan 8.240 nan 0.000 0.516 312 F N 1.731 121.716 119.950 0.058 0.000 2.464 312 F HA 0.546 5.078 4.527 0.008 0.000 0.353 312 F C 0.527 176.351 175.800 0.040 0.000 1.191 312 F CA -0.372 57.647 58.000 0.032 0.000 1.147 312 F CB -0.473 38.554 39.000 0.046 0.000 1.294 312 F HN 0.859 nan 8.300 nan 0.000 0.583 313 G N 2.812 111.449 108.800 -0.271 0.000 2.609 313 G HA2 0.401 4.366 3.960 0.010 0.000 0.308 313 G HA3 0.401 4.366 3.960 0.010 0.000 0.308 313 G C 0.278 174.939 174.900 -0.399 0.000 1.369 313 G CA -0.146 44.826 45.100 -0.213 0.000 0.958 313 G HN 0.589 nan 8.290 nan 0.000 0.499 314 T N -1.251 113.125 114.554 -0.297 0.000 2.990 314 T HA 0.154 4.510 4.350 0.010 0.000 0.249 314 T C 0.760 175.487 174.700 0.045 0.000 1.039 314 T CA 0.810 62.805 62.100 -0.175 0.000 1.036 314 T CB 0.167 69.029 68.868 -0.009 0.000 0.994 314 T HN 0.506 nan 8.240 nan 0.000 0.489 315 D N 1.665 122.060 120.400 -0.007 0.000 2.716 315 D HA -0.123 4.523 4.640 0.010 0.000 0.239 315 D C 0.158 176.407 176.300 -0.085 0.000 1.125 315 D CA 0.723 54.787 54.000 0.107 0.000 0.681 315 D CB -1.481 39.349 40.800 0.049 0.000 1.070 315 D HN 0.878 nan 8.370 nan 0.000 0.432 316 A N -0.363 122.249 122.820 -0.347 0.000 2.520 316 A HA 0.543 4.869 4.320 0.010 0.000 0.245 316 A C 1.723 178.843 177.584 -0.773 0.000 1.072 316 A CA 1.459 52.847 52.037 -1.082 0.000 0.761 316 A CB 0.607 19.112 19.000 -0.825 0.000 1.004 316 A HN 1.143 nan 8.150 nan 0.000 0.499 317 G N 1.296 109.412 108.800 -1.140 0.000 3.180 317 G HA2 -0.209 3.757 3.960 0.010 0.000 0.197 317 G HA3 -0.209 3.757 3.960 0.010 0.000 0.197 317 G C 1.031 175.671 174.900 -0.434 0.000 1.149 317 G CA 0.235 45.012 45.100 -0.538 0.000 0.847 317 G HN 0.574 nan 8.290 nan 0.000 0.469 318 I N 1.660 121.996 120.570 -0.389 0.000 2.090 318 I HA 0.127 4.303 4.170 0.010 0.000 0.236 318 I C 1.906 177.731 176.117 -0.486 0.000 1.064 318 I CA 1.602 62.744 61.300 -0.264 0.000 1.324 318 I CB -0.502 37.437 38.000 -0.102 0.000 1.044 318 I HN 0.375 nan 8.210 nan 0.000 0.399 319 F N 0.753 120.238 119.950 -0.775 0.000 2.348 319 F HA 0.443 4.976 4.527 0.009 0.000 0.308 319 F C -0.068 175.374 175.800 -0.596 0.000 1.175 319 F CA -1.412 55.906 58.000 -1.137 0.000 1.080 319 F CB -0.268 38.130 39.000 -1.003 0.000 1.341 319 F HN -0.168 nan 8.300 nan 0.000 0.518 320 D N 0.313 120.586 120.400 -0.212 0.000 2.390 320 D HA 0.082 4.728 4.640 0.010 0.000 0.249 320 D C -0.179 175.981 176.300 -0.234 0.000 1.144 320 D CA 0.184 54.089 54.000 -0.158 0.000 0.880 320 D CB 0.064 40.907 40.800 0.071 0.000 1.182 320 D HN 0.377 nan 8.370 nan 0.000 0.451 321 H N 1.494 120.467 119.070 -0.162 0.000 2.886 321 H HA 0.312 4.874 4.556 0.009 0.000 0.329 321 H C 1.505 176.835 175.328 0.002 0.000 1.044 321 H CA 1.009 56.977 56.048 -0.133 0.000 1.456 321 H CB 1.082 30.781 29.762 -0.105 0.000 1.464 321 H HN 0.759 nan 8.280 nan 0.000 0.573 322 G N 3.707 112.586 108.800 0.133 0.000 2.307 322 G HA2 -0.235 3.731 3.960 0.010 0.000 0.210 322 G HA3 -0.235 3.731 3.960 0.010 0.000 0.210 322 G C 0.614 175.627 174.900 0.188 0.000 1.005 322 G CA 0.010 45.206 45.100 0.161 0.000 0.634 322 G HN 0.534 nan 8.290 nan 0.000 0.496 323 D N 1.260 121.793 120.400 0.221 0.000 2.336 323 D HA 0.179 4.824 4.640 0.010 0.000 0.228 323 D C 1.787 178.192 176.300 0.175 0.000 1.120 323 D CA 0.036 54.162 54.000 0.211 0.000 0.839 323 D CB -0.147 40.803 40.800 0.249 0.000 0.932 323 D HN 0.426 nan 8.370 nan 0.000 0.509 324 N N 1.088 119.921 118.700 0.222 0.000 2.223 324 N HA -0.129 4.617 4.740 0.010 0.000 0.185 324 N C 1.738 177.335 175.510 0.145 0.000 1.016 324 N CA 1.051 54.174 53.050 0.122 0.000 0.863 324 N CB -0.209 38.052 38.487 -0.376 0.000 0.983 324 N HN 0.149 nan 8.380 nan 0.000 0.429 325 A N 0.922 123.945 122.820 0.339 0.000 2.121 325 A HA -0.074 4.252 4.320 0.010 0.000 0.218 325 A C 1.847 179.565 177.584 0.223 0.000 1.154 325 A CA 0.901 53.228 52.037 0.485 0.000 0.679 325 A CB -0.326 18.997 19.000 0.539 0.000 0.795 325 A HN 0.206 nan 8.150 nan 0.000 0.458 326 K N -0.548 119.760 120.400 -0.152 0.000 2.281 326 K HA -0.212 4.114 4.320 0.010 0.000 0.203 326 K C 2.091 178.440 176.600 -0.418 0.000 1.046 326 K CA 1.456 57.517 56.287 -0.378 0.000 0.938 326 K CB -0.088 31.903 32.500 -0.848 0.000 0.737 326 K HN 0.712 nan 8.250 nan 0.000 0.458 327 Q N 0.005 119.500 119.800 -0.509 0.000 2.297 327 Q HA -0.118 4.228 4.340 0.010 0.000 0.204 327 Q C 1.418 177.477 176.000 0.100 0.000 0.962 327 Q CA 1.004 56.620 55.803 -0.312 0.000 0.879 327 Q CB 0.037 28.471 28.738 -0.508 0.000 0.947 327 Q HN 0.178 nan 8.270 nan 0.000 0.462 328 F N 0.324 120.457 119.950 0.304 0.000 2.126 328 F HA -0.197 4.336 4.527 0.009 0.000 0.299 328 F C 2.377 178.291 175.800 0.190 0.000 1.096 328 F CA 1.216 59.362 58.000 0.243 0.000 1.255 328 F CB -0.915 38.146 39.000 0.102 0.000 0.997 328 F HN 0.197 nan 8.300 nan 0.000 0.479 329 A N -0.856 122.178 122.820 0.355 0.000 1.883 329 A HA -0.242 4.084 4.320 0.010 0.000 0.217 329 A C 2.058 179.767 177.584 0.207 0.000 1.186 329 A CA 1.644 53.814 52.037 0.221 0.000 0.624 329 A CB -1.511 17.578 19.000 0.148 0.000 0.822 329 A HN 0.475 nan 8.150 nan 0.000 0.444 330 Y N -1.511 118.870 120.300 0.135 0.000 2.333 330 Y HA -0.139 4.417 4.550 0.009 0.000 0.290 330 Y C 2.515 178.545 175.900 0.216 0.000 1.144 330 Y CA 1.488 59.700 58.100 0.187 0.000 1.228 330 Y CB -0.264 38.272 38.460 0.127 0.000 0.985 330 Y HN 0.301 nan 8.280 nan 0.000 0.542 331 M N -0.597 119.199 119.600 0.327 0.000 2.156 331 M HA -0.138 4.348 4.480 0.010 0.000 0.264 331 M C 2.244 178.758 176.300 0.356 0.000 1.067 331 M CA 1.291 56.776 55.300 0.308 0.000 1.131 331 M CB -0.082 32.725 32.600 0.345 0.000 1.368 331 M HN 0.232 nan 8.290 nan 0.000 0.416 332 V N -2.411 117.660 119.914 0.261 0.000 2.548 332 V HA -0.145 3.981 4.120 0.010 0.000 0.249 332 V C 1.828 177.999 176.094 0.127 0.000 1.055 332 V CA 1.953 64.358 62.300 0.175 0.000 1.065 332 V CB -1.122 30.773 31.823 0.119 0.000 0.681 332 V HN 0.605 nan 8.190 nan 0.000 0.462 333 E N -0.380 119.878 120.200 0.097 0.000 2.204 333 E HA -0.206 4.150 4.350 0.010 0.000 0.194 333 E C 1.318 177.817 176.600 -0.169 0.000 0.989 333 E CA 1.465 57.820 56.400 -0.076 0.000 0.824 333 E CB -0.146 29.465 29.700 -0.148 0.000 0.756 333 E HN 0.828 nan 8.360 nan 0.000 0.477 334 W N -0.317 121.079 121.300 0.160 0.000 3.151 334 W HA 0.349 5.015 4.660 0.010 0.000 0.424 334 W C 0.866 177.557 176.519 0.287 0.000 1.012 334 W CA 0.366 57.858 57.345 0.246 0.000 2.018 334 W CB 1.059 30.704 29.460 0.308 0.000 1.087 334 W HN 0.261 nan 8.180 nan 0.000 0.740 335 G N -0.538 108.442 108.800 0.300 0.000 2.229 335 G HA2 -0.221 3.745 3.960 0.010 0.000 0.189 335 G HA3 -0.221 3.745 3.960 0.010 0.000 0.189 335 G C 0.166 175.149 174.900 0.139 0.000 1.000 335 G CA -0.682 44.546 45.100 0.214 0.000 0.663 335 G HN 0.081 nan 8.290 nan 0.000 0.493 336 M N 2.222 121.869 119.600 0.078 0.000 2.342 336 M HA 0.465 4.951 4.480 0.010 0.000 0.332 336 M C 1.237 177.576 176.300 0.066 0.000 1.166 336 M CA -0.079 55.190 55.300 -0.051 0.000 1.086 336 M CB 1.330 33.891 32.600 -0.065 0.000 1.541 336 M HN 0.369 nan 8.290 nan 0.000 0.462 337 T N -0.936 113.660 114.554 0.071 0.000 2.899 337 T HA 0.245 4.601 4.350 0.010 0.000 0.295 337 T C -2.152 172.584 174.700 0.060 0.000 1.033 337 T CA -1.553 60.586 62.100 0.064 0.000 1.084 337 T CB 0.686 69.590 68.868 0.060 0.000 0.979 337 T HN 0.375 nan 8.240 nan 0.000 0.532 338 P HA -0.133 nan 4.420 nan 0.000 0.216 338 P C 1.649 178.950 177.300 0.001 0.000 1.154 338 P CA 0.559 63.672 63.100 0.021 0.000 0.865 338 P CB -0.062 31.633 31.700 -0.007 0.000 0.789 339 L N 0.139 121.364 121.223 0.003 0.000 2.017 339 L HA -0.167 4.179 4.340 0.010 0.000 0.208 339 L C 2.083 178.968 176.870 0.025 0.000 1.073 339 L CA 1.945 56.783 54.840 -0.003 0.000 0.745 339 L CB -1.282 40.777 42.059 -0.000 0.000 0.894 339 L HN -0.064 nan 8.230 nan 0.000 0.432 340 E N -0.529 119.703 120.200 0.053 0.000 2.110 340 E HA -0.215 4.141 4.350 0.010 0.000 0.193 340 E C 2.139 178.800 176.600 0.102 0.000 0.988 340 E CA 1.089 57.535 56.400 0.077 0.000 0.804 340 E CB -0.277 29.471 29.700 0.081 0.000 0.745 340 E HN 0.679 nan 8.360 nan 0.000 0.458 341 A N 0.786 123.686 122.820 0.133 0.000 1.930 341 A HA -0.122 4.204 4.320 0.010 0.000 0.217 341 A C 2.089 179.833 177.584 0.267 0.000 1.175 341 A CA 0.900 53.094 52.037 0.262 0.000 0.627 341 A CB -0.373 18.836 19.000 0.348 0.000 0.815 341 A HN 0.136 nan 8.150 nan 0.000 0.443 342 I N -0.816 119.795 120.570 0.069 0.000 2.500 342 I HA -0.226 3.950 4.170 0.010 0.000 0.252 342 I C 2.603 178.727 176.117 0.012 0.000 1.142 342 I CA 0.964 62.231 61.300 -0.055 0.000 1.451 342 I CB -0.321 37.564 38.000 -0.190 0.000 1.093 342 I HN 0.376 nan 8.210 nan 0.000 0.430 343 Q N 0.747 120.571 119.800 0.040 0.000 2.167 343 Q HA -0.132 4.214 4.340 0.010 0.000 0.202 343 Q C 2.400 178.445 176.000 0.074 0.000 0.970 343 Q CA 1.525 57.356 55.803 0.046 0.000 0.855 343 Q CB -0.195 28.574 28.738 0.051 0.000 0.911 343 Q HN 0.579 nan 8.270 nan 0.000 0.438 344 A N -0.139 122.758 122.820 0.128 0.000 2.119 344 A HA -0.067 4.259 4.320 0.010 0.000 0.217 344 A C 1.923 179.617 177.584 0.183 0.000 1.153 344 A CA 1.335 53.473 52.037 0.169 0.000 0.692 344 A CB -0.044 19.106 19.000 0.250 0.000 0.799 344 A HN 0.209 nan 8.150 nan 0.000 0.458 345 S N -1.667 114.118 115.700 0.142 0.000 2.578 345 S HA 0.147 4.623 4.470 0.010 0.000 0.231 345 S C 1.209 175.824 174.600 0.024 0.000 0.994 345 S CA 0.909 59.167 58.200 0.097 0.000 0.956 345 S CB -0.208 62.956 63.200 -0.059 0.000 0.870 345 S HN 0.760 nan 8.310 nan 0.000 0.494 346 T N -0.113 114.444 114.554 0.004 0.000 3.413 346 T HA 0.245 4.601 4.350 0.010 0.000 0.187 346 T C 1.648 176.338 174.700 -0.016 0.000 0.961 346 T CA 0.455 62.548 62.100 -0.012 0.000 1.085 346 T CB -1.022 67.839 68.868 -0.011 0.000 1.345 346 T HN 0.252 nan 8.240 nan 0.000 0.326 347 I N 0.641 121.216 120.570 0.009 0.000 2.439 347 I HA 0.228 4.404 4.170 0.010 0.000 0.251 347 I C 2.403 178.519 176.117 -0.002 0.000 1.139 347 I CA 1.175 62.489 61.300 0.023 0.000 1.438 347 I CB -0.458 37.564 38.000 0.038 0.000 1.085 347 I HN 0.045 nan 8.210 nan 0.000 0.427 348 K N 1.569 121.966 120.400 -0.005 0.000 2.025 348 K HA -0.072 4.253 4.320 0.010 0.000 0.207 348 K C 2.295 178.843 176.600 -0.087 0.000 1.049 348 K CA 2.268 58.549 56.287 -0.010 0.000 0.933 348 K CB -0.918 31.602 32.500 0.033 0.000 0.714 348 K HN 0.649 nan 8.250 nan 0.000 0.438 349 T N -1.218 113.227 114.554 -0.182 0.000 2.746 349 T HA -0.091 4.265 4.350 0.010 0.000 0.267 349 T C 2.064 176.354 174.700 -0.683 0.000 1.039 349 T CA 1.183 62.966 62.100 -0.527 0.000 1.142 349 T CB -0.626 67.843 68.868 -0.665 0.000 0.866 349 T HN 0.113 nan 8.240 nan 0.000 0.444 350 A N 1.876 124.489 122.820 -0.345 0.000 1.948 350 A HA -0.122 4.204 4.320 0.010 0.000 0.220 350 A C 2.613 180.181 177.584 -0.028 0.000 1.177 350 A CA 2.324 54.281 52.037 -0.135 0.000 0.636 350 A CB -1.556 17.441 19.000 -0.006 0.000 0.815 350 A HN 0.586 nan 8.150 nan 0.000 0.449 351 T N -0.092 114.445 114.554 -0.028 0.000 2.737 351 T HA -0.103 4.253 4.350 0.010 0.000 0.265 351 T C 1.843 176.574 174.700 0.051 0.000 1.038 351 T CA 1.357 63.470 62.100 0.021 0.000 1.144 351 T CB -0.403 68.478 68.868 0.021 0.000 0.866 351 T HN 0.334 nan 8.240 nan 0.000 0.434 352 L N 0.788 122.028 121.223 0.029 0.000 2.042 352 L HA -0.036 4.310 4.340 0.010 0.000 0.210 352 L C 1.858 178.903 176.870 0.291 0.000 1.076 352 L CA 1.813 56.724 54.840 0.119 0.000 0.749 352 L CB -0.946 41.170 42.059 0.096 0.000 0.893 352 L HN 0.124 nan 8.230 nan 0.000 0.432 353 F N 0.864 120.845 119.950 0.051 0.000 2.365 353 F HA 0.198 4.730 4.527 0.008 0.000 0.300 353 F C 2.147 177.967 175.800 0.033 0.000 1.090 353 F CA 0.510 58.536 58.000 0.043 0.000 1.408 353 F CB -1.463 37.566 39.000 0.047 0.000 1.060 353 F HN 0.309 nan 8.300 nan 0.000 0.534 354 G N 1.046 109.975 108.800 0.215 0.000 2.176 354 G HA2 -0.310 3.656 3.960 0.010 0.000 0.252 354 G HA3 -0.310 3.656 3.960 0.010 0.000 0.252 354 G C 0.102 175.061 174.900 0.098 0.000 1.024 354 G CA 0.194 45.365 45.100 0.118 0.000 0.755 354 G HN 0.348 nan 8.290 nan 0.000 0.507 355 I N 0.094 120.739 120.570 0.124 0.000 2.378 355 I HA 0.505 4.681 4.170 0.010 0.000 0.291 355 I C 0.456 176.585 176.117 0.019 0.000 0.992 355 I CA -0.848 60.497 61.300 0.076 0.000 1.154 355 I CB 1.553 39.626 38.000 0.121 0.000 1.315 355 I HN 0.073 nan 8.210 nan 0.000 0.448 356 E N 3.988 124.161 120.200 -0.046 0.000 2.267 356 E HA 0.358 4.714 4.350 0.010 0.000 0.258 356 E C 0.037 176.460 176.600 -0.295 0.000 1.074 356 E CA -0.446 55.865 56.400 -0.149 0.000 0.915 356 E CB 0.513 30.128 29.700 -0.142 0.000 1.186 356 E HN 0.550 nan 8.360 nan 0.000 0.439 357 N N -0.579 117.693 118.700 -0.712 0.000 2.800 357 N HA -0.188 4.558 4.740 0.010 0.000 0.250 357 N C -0.865 174.361 175.510 -0.473 0.000 1.078 357 N CA 1.512 53.955 53.050 -1.012 0.000 0.804 357 N CB -1.785 36.421 38.487 -0.468 0.000 1.135 357 N HN 0.472 nan 8.380 nan 0.000 0.565 358 I N -6.721 113.747 120.570 -0.170 0.000 3.074 358 I HA 0.759 4.935 4.170 0.010 0.000 0.310 358 I C 1.333 177.617 176.117 0.277 0.000 1.153 358 I CA -0.266 61.116 61.300 0.137 0.000 0.993 358 I CB 1.933 39.986 38.000 0.088 0.000 1.237 358 I HN -0.039 nan 8.210 nan 0.000 0.443 359 G N 1.681 110.611 108.800 0.217 0.000 2.175 359 G HA2 -0.193 3.773 3.960 0.010 0.000 0.244 359 G HA3 -0.193 3.773 3.960 0.010 0.000 0.244 359 G C -0.080 174.887 174.900 0.113 0.000 0.982 359 G CA 0.125 45.308 45.100 0.139 0.000 0.641 359 G HN 0.800 nan 8.290 nan 0.000 0.527 360 Q N -0.672 119.211 119.800 0.138 0.000 2.359 360 Q HA 0.593 4.939 4.340 0.010 0.000 0.274 360 Q C -0.263 175.640 176.000 -0.161 0.000 1.074 360 Q CA -0.953 54.782 55.803 -0.112 0.000 0.810 360 Q CB 2.138 30.603 28.738 -0.455 0.000 1.342 360 Q HN 0.309 nan 8.270 nan 0.000 0.427 361 I N 2.641 123.121 120.570 -0.149 0.000 2.293 361 I HA 0.204 4.380 4.170 0.010 0.000 0.299 361 I C -0.040 175.858 176.117 -0.366 0.000 1.153 361 I CA 0.376 61.538 61.300 -0.229 0.000 1.302 361 I CB -0.155 37.696 38.000 -0.249 0.000 1.460 361 I HN 0.301 nan 8.210 nan 0.000 0.552 362 K N 4.510 124.685 120.400 -0.376 0.000 2.536 362 K HA 0.416 4.742 4.320 0.010 0.000 0.269 362 K C -0.853 175.651 176.600 -0.159 0.000 0.965 362 K CA -0.809 55.241 56.287 -0.395 0.000 0.860 362 K CB 2.205 34.220 32.500 -0.808 0.000 1.423 362 K HN 0.327 nan 8.250 nan 0.000 0.438 363 E N -0.016 120.139 120.200 -0.074 0.000 2.344 363 E HA 0.210 4.566 4.350 0.010 0.000 0.270 363 E C 0.562 177.255 176.600 0.156 0.000 1.021 363 E CA 1.155 57.572 56.400 0.029 0.000 0.887 363 E CB 0.861 30.568 29.700 0.011 0.000 0.997 363 E HN 0.839 nan 8.360 nan 0.000 0.429 364 G N 3.290 112.185 108.800 0.157 0.000 2.284 364 G HA2 -0.305 3.661 3.960 0.010 0.000 0.230 364 G HA3 -0.305 3.661 3.960 0.010 0.000 0.230 364 G C 0.130 175.150 174.900 0.200 0.000 1.021 364 G CA -0.435 44.768 45.100 0.171 0.000 0.619 364 G HN 0.501 nan 8.290 nan 0.000 0.510 365 F N 2.146 122.094 119.950 -0.002 0.000 2.444 365 F HA 0.423 4.954 4.527 0.008 0.000 0.331 365 F C 0.963 176.766 175.800 0.007 0.000 1.167 365 F CA -0.446 57.555 58.000 0.003 0.000 1.262 365 F CB 0.459 39.455 39.000 -0.005 0.000 1.196 365 F HN -0.025 nan 8.300 nan 0.000 0.583 366 D N 1.033 121.512 120.400 0.131 0.000 2.399 366 D HA 0.182 4.828 4.640 0.010 0.000 0.241 366 D C -0.066 176.299 176.300 0.108 0.000 1.133 366 D CA 0.126 54.180 54.000 0.090 0.000 0.890 366 D CB 0.953 41.786 40.800 0.055 0.000 1.201 366 D HN 0.516 nan 8.370 nan 0.000 0.432 367 A N 2.385 125.254 122.820 0.082 0.000 3.118 367 A HA 0.107 4.433 4.320 0.010 0.000 0.256 367 A C -0.480 177.139 177.584 0.058 0.000 1.667 367 A CA -0.399 51.680 52.037 0.071 0.000 1.338 367 A CB -0.323 18.719 19.000 0.070 0.000 1.127 367 A HN 0.249 nan 8.150 nan 0.000 0.634 368 D N 1.165 121.602 120.400 0.061 0.000 2.485 368 D HA 0.439 5.085 4.640 0.010 0.000 0.221 368 D C -0.572 175.744 176.300 0.026 0.000 1.112 368 D CA 0.488 54.513 54.000 0.041 0.000 0.911 368 D CB 0.794 41.625 40.800 0.052 0.000 1.019 368 D HN 0.381 nan 8.370 nan 0.000 0.516 369 I N 1.471 122.049 120.570 0.012 0.000 2.498 369 I HA 0.254 4.430 4.170 0.010 0.000 0.290 369 I C -0.592 175.536 176.117 0.020 0.000 1.032 369 I CA -0.925 60.402 61.300 0.046 0.000 1.073 369 I CB 2.568 40.639 38.000 0.119 0.000 1.251 369 I HN -0.116 nan 8.210 nan 0.000 0.426 370 V N 5.119 125.055 119.914 0.037 0.000 2.417 370 V HA 0.590 4.716 4.120 0.010 0.000 0.291 370 V C 0.440 176.621 176.094 0.145 0.000 1.024 370 V CA -0.525 61.792 62.300 0.029 0.000 0.861 370 V CB 1.648 33.428 31.823 -0.071 0.000 0.985 370 V HN 0.853 nan 8.190 nan 0.000 0.436 371 G N 3.203 112.183 108.800 0.301 0.000 2.332 371 G HA2 0.581 4.547 3.960 0.010 0.000 0.310 371 G HA3 0.581 4.547 3.960 0.010 0.000 0.310 371 G C -1.146 173.827 174.900 0.121 0.000 1.123 371 G CA -0.337 44.909 45.100 0.243 0.000 0.873 371 G HN 0.583 nan 8.290 nan 0.000 0.460 372 V N 3.321 123.263 119.914 0.048 0.000 2.962 372 V HA 0.385 4.511 4.120 0.010 0.000 0.313 372 V C 0.924 177.019 176.094 0.002 0.000 1.099 372 V CA -0.717 61.591 62.300 0.013 0.000 0.971 372 V CB 1.992 33.798 31.823 -0.029 0.000 1.028 372 V HN 0.737 nan 8.190 nan 0.000 0.430 373 I N 2.143 122.714 120.570 0.002 0.000 2.110 373 I HA -0.047 4.129 4.170 0.010 0.000 0.236 373 I C 1.185 177.295 176.117 -0.012 0.000 1.068 373 I CA 1.193 62.492 61.300 -0.001 0.000 1.333 373 I CB -0.007 37.997 38.000 0.006 0.000 1.054 373 I HN 0.689 nan 8.210 nan 0.000 0.402 374 E N 0.768 120.958 120.200 -0.017 0.000 2.561 374 E HA 0.122 4.478 4.350 0.010 0.000 0.254 374 E C -0.082 176.497 176.600 -0.035 0.000 1.213 374 E CA -0.726 55.660 56.400 -0.023 0.000 0.995 374 E CB 0.361 30.049 29.700 -0.021 0.000 1.233 374 E HN 0.133 nan 8.360 nan 0.000 0.556 375 N N 1.317 119.995 118.700 -0.038 0.000 2.430 375 N HA 0.055 4.801 4.740 0.010 0.000 0.265 375 N C -2.020 173.455 175.510 -0.058 0.000 1.100 375 N CA -1.478 51.543 53.050 -0.048 0.000 0.961 375 N CB 1.053 39.513 38.487 -0.045 0.000 1.075 375 N HN 0.127 nan 8.380 nan 0.000 0.478 376 P HA -0.014 nan 4.420 nan 0.000 0.221 376 P C 1.271 178.516 177.300 -0.090 0.000 1.150 376 P CA 0.560 63.596 63.100 -0.107 0.000 0.800 376 P CB 0.428 32.036 31.700 -0.154 0.000 0.787 377 L N -1.220 119.960 121.223 -0.072 0.000 2.313 377 L HA 0.026 4.372 4.340 0.010 0.000 0.214 377 L C 2.336 179.183 176.870 -0.037 0.000 1.119 377 L CA 1.256 56.064 54.840 -0.052 0.000 0.809 377 L CB -1.288 40.742 42.059 -0.048 0.000 0.933 377 L HN -0.083 nan 8.230 nan 0.000 0.449 378 A N -0.701 122.096 122.820 -0.038 0.000 1.850 378 A HA -0.003 4.323 4.320 0.010 0.000 0.212 378 A C 1.054 178.623 177.584 -0.025 0.000 1.208 378 A CA 0.849 52.868 52.037 -0.029 0.000 0.609 378 A CB -0.267 18.716 19.000 -0.028 0.000 0.860 378 A HN 0.395 nan 8.150 nan 0.000 0.448 379 N N -0.902 117.780 118.700 -0.030 0.000 2.524 379 N HA 0.371 5.117 4.740 0.010 0.000 0.261 379 N C -0.123 175.364 175.510 -0.037 0.000 0.998 379 N CA -0.370 52.666 53.050 -0.024 0.000 0.915 379 N CB 0.988 39.465 38.487 -0.017 0.000 1.187 379 N HN 0.222 nan 8.380 nan 0.000 0.507 380 I N 2.700 123.253 120.570 -0.030 0.000 2.830 380 I HA 0.027 4.203 4.170 0.010 0.000 0.263 380 I C 1.426 177.522 176.117 -0.035 0.000 1.230 380 I CA 0.546 61.811 61.300 -0.059 0.000 1.480 380 I CB 0.191 38.178 38.000 -0.023 0.000 1.095 380 I HN 0.503 nan 8.210 nan 0.000 0.455 381 R N -0.227 120.279 120.500 0.010 0.000 2.339 381 R HA -0.021 4.325 4.340 0.010 0.000 0.199 381 R C 1.594 177.905 176.300 0.019 0.000 1.018 381 R CA 1.075 57.198 56.100 0.039 0.000 1.036 381 R CB -0.306 30.021 30.300 0.045 0.000 0.899 381 R HN 0.400 nan 8.270 nan 0.000 0.473 382 T N 0.548 115.092 114.554 -0.016 0.000 2.951 382 T HA -0.014 4.342 4.350 0.010 0.000 0.268 382 T C 1.782 176.467 174.700 -0.024 0.000 1.073 382 T CA 0.593 62.682 62.100 -0.019 0.000 1.134 382 T CB 0.012 68.858 68.868 -0.036 0.000 0.884 382 T HN 0.196 nan 8.240 nan 0.000 0.479 383 L N 0.957 122.142 121.223 -0.064 0.000 2.191 383 L HA -0.066 4.280 4.340 0.010 0.000 0.212 383 L C 2.533 179.441 176.870 0.064 0.000 1.103 383 L CA 1.234 56.027 54.840 -0.078 0.000 0.769 383 L CB -0.733 41.156 42.059 -0.284 0.000 0.908 383 L HN 0.365 nan 8.230 nan 0.000 0.438 384 E N 0.113 120.371 120.200 0.096 0.000 2.338 384 E HA -0.140 4.216 4.350 0.010 0.000 0.197 384 E C 0.589 177.248 176.600 0.099 0.000 1.007 384 E CA 0.465 56.939 56.400 0.122 0.000 0.849 384 E CB 0.172 29.932 29.700 0.100 0.000 0.774 384 E HN 0.370 nan 8.360 nan 0.000 0.506 385 E N 1.019 121.260 120.200 0.069 0.000 2.761 385 E HA 0.120 4.476 4.350 0.010 0.000 0.266 385 E C -0.898 175.731 176.600 0.048 0.000 1.097 385 E CA -0.416 56.022 56.400 0.064 0.000 0.773 385 E CB 1.114 30.849 29.700 0.057 0.000 1.453 385 E HN -0.003 nan 8.360 nan 0.000 0.388 386 V N 0.440 120.384 119.914 0.050 0.000 2.881 386 V HA 0.705 4.831 4.120 0.010 0.000 0.303 386 V C 0.684 176.815 176.094 0.061 0.000 1.070 386 V CA 0.592 62.915 62.300 0.039 0.000 1.074 386 V CB 1.520 33.352 31.823 0.015 0.000 1.012 386 V HN 0.572 nan 8.190 nan 0.000 0.482 387 A N 2.895 125.765 122.820 0.083 0.000 2.358 387 A HA 0.587 4.913 4.320 0.010 0.000 0.223 387 A C 0.180 177.880 177.584 0.192 0.000 1.218 387 A CA 0.112 52.215 52.037 0.109 0.000 0.942 387 A CB 0.124 19.177 19.000 0.088 0.000 1.005 387 A HN 1.169 nan 8.150 nan 0.000 0.514 388 F N 0.090 120.040 119.950 0.001 0.000 2.573 388 F HA 0.592 5.125 4.527 0.010 0.000 0.316 388 F C -1.573 174.229 175.800 0.002 0.000 1.148 388 F CA -1.043 56.956 58.000 -0.003 0.000 0.940 388 F CB 1.979 40.969 39.000 -0.016 0.000 1.214 388 F HN -0.182 nan 8.300 nan 0.000 0.448 389 V N 7.714 127.238 119.914 -0.649 0.000 2.443 389 V HA 0.452 4.578 4.120 0.010 0.000 0.293 389 V C -0.491 175.178 176.094 -0.708 0.000 1.021 389 V CA -0.599 61.388 62.300 -0.522 0.000 0.848 389 V CB 1.658 33.377 31.823 -0.173 0.000 0.998 389 V HN 0.887 nan 8.190 nan 0.000 0.424 390 M N 5.329 124.557 119.600 -0.620 0.000 2.181 390 M HA 0.546 5.032 4.480 0.010 0.000 0.323 390 M C -0.859 175.408 176.300 -0.055 0.000 1.004 390 M CA -0.479 54.621 55.300 -0.334 0.000 0.941 390 M CB 1.255 33.678 32.600 -0.295 0.000 1.579 390 M HN 0.603 nan 8.290 nan 0.000 0.427 391 K N 4.272 124.753 120.400 0.135 0.000 2.358 391 K HA 0.269 4.595 4.320 0.010 0.000 0.260 391 K C -0.695 176.005 176.600 0.167 0.000 0.956 391 K CA -0.041 56.334 56.287 0.146 0.000 0.834 391 K CB 0.977 33.534 32.500 0.096 0.000 1.102 391 K HN 0.869 nan 8.250 nan 0.000 0.431 392 E N 2.302 122.559 120.200 0.095 0.000 2.297 392 E HA -0.260 4.096 4.350 0.010 0.000 0.228 392 E C 0.422 177.066 176.600 0.074 0.000 1.213 392 E CA 0.681 57.132 56.400 0.084 0.000 0.712 392 E CB -1.431 28.323 29.700 0.090 0.000 1.202 392 E HN 1.163 nan 8.360 nan 0.000 0.376 393 G N -0.114 108.716 108.800 0.050 0.000 2.162 393 G HA2 -0.370 3.596 3.960 0.010 0.000 0.260 393 G HA3 -0.370 3.596 3.960 0.010 0.000 0.260 393 G C 0.109 174.979 174.900 -0.050 0.000 0.976 393 G CA 0.785 45.910 45.100 0.041 0.000 0.655 393 G HN 0.252 nan 8.290 nan 0.000 0.533 394 K N 0.070 120.406 120.400 -0.106 0.000 2.244 394 K HA 0.573 4.899 4.320 0.010 0.000 0.260 394 K C -0.201 176.113 176.600 -0.477 0.000 0.951 394 K CA -0.779 55.325 56.287 -0.305 0.000 0.826 394 K CB 2.908 35.196 32.500 -0.354 0.000 1.108 394 K HN 0.210 nan 8.250 nan 0.000 0.433 395 V N 5.046 124.638 119.914 -0.536 0.000 2.455 395 V HA 0.102 4.228 4.120 0.010 0.000 0.273 395 V C -0.477 175.320 176.094 -0.495 0.000 1.045 395 V CA 0.419 62.444 62.300 -0.458 0.000 0.976 395 V CB 0.060 31.714 31.823 -0.282 0.000 0.993 395 V HN 0.748 nan 8.190 nan 0.000 0.475 396 Y N 4.501 124.671 120.300 -0.218 0.000 2.462 396 Y HA 0.447 5.003 4.550 0.010 0.000 0.253 396 Y C 1.075 176.913 175.900 -0.104 0.000 1.095 396 Y CA -0.094 57.930 58.100 -0.127 0.000 1.283 396 Y CB 0.626 39.023 38.460 -0.106 0.000 1.138 396 Y HN 0.499 nan 8.280 nan 0.000 0.522 397 K N 0.808 121.188 120.400 -0.033 0.000 2.513 397 K HA 0.520 4.846 4.320 0.010 0.000 0.251 397 K C -0.955 175.678 176.600 0.055 0.000 0.939 397 K CA -0.565 55.724 56.287 0.003 0.000 0.793 397 K CB 1.820 34.323 32.500 0.004 0.000 1.241 397 K HN -0.044 nan 8.250 nan 0.000 0.431 398 R N 0.000 120.563 120.500 0.104 0.000 2.786 398 R HA 0.000 4.346 4.340 0.010 0.000 0.208 398 R CA 0.000 56.195 56.100 0.158 0.000 0.921 398 R CB 0.000 30.400 30.300 0.166 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535