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 1ku0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASPRANDAPI VLLHGFTGWG REEMLGFKYW GGVRGDIEQW LNDNGYRTYT DATA SEQUENCE LAVGPLSSNW DRACEAYAQL VGGTVDYGAA HAAKHGHARF GRTYPGLLPE DATA SEQUENCE LKRGGRVHII AHSQGGQTAR MLVSLLENGS QEEREYAKEH NVSLSPLFEG DATA SEQUENCE GHRFVLSVTT IATPHDGTTL VNMVDFTDRF FDLQKAVLEA AAVASNAPYT DATA SEQUENCE SEIYDFKLDQ WGLRREPGES FDHYFERLKR SPVWTSTDTA RYDLSVPGAE DATA SEQUENCE TLNRWVKASP NTYYLSFSTE RTYRGALTGN YYPELGMNAF SAIVCAPFLG DATA SEQUENCE SYRNAALGID SHWLGNDGIV NTISMNGPKR GSNDRIVPYD GTLKKGVWND DATA SEQUENCE MGTYNVDHLE VIGVDPNPSF NIRAFYLRLA EQLASLRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 S N 1.996 117.701 115.700 0.008 0.000 2.510 2 S HA 0.552 5.021 4.470 -0.000 0.000 0.279 2 S C -1.624 172.982 174.600 0.010 0.000 1.284 2 S CA -0.683 57.524 58.200 0.013 0.000 1.059 2 S CB 0.366 63.581 63.200 0.024 0.000 0.901 2 S HN 0.544 nan 8.310 nan 0.000 0.491 3 P HA 0.212 nan 4.420 nan 0.000 0.225 3 P C -0.314 176.990 177.300 0.007 0.000 1.830 3 P CA -0.512 62.592 63.100 0.007 0.000 1.051 3 P CB 0.047 31.751 31.700 0.007 0.000 1.929 4 R N 2.117 122.624 120.500 0.011 0.000 2.502 4 R HA 0.228 4.568 4.340 -0.000 0.000 0.292 4 R C 0.574 176.881 176.300 0.013 0.000 0.998 4 R CA 0.290 56.401 56.100 0.018 0.000 1.056 4 R CB 0.384 30.694 30.300 0.016 0.000 0.939 4 R HN 0.333 nan 8.270 nan 0.000 0.411 5 A N 3.982 126.811 122.820 0.015 0.000 2.382 5 A HA 0.087 4.407 4.320 -0.000 0.000 0.228 5 A C -0.360 177.240 177.584 0.027 0.000 1.217 5 A CA 0.170 52.217 52.037 0.016 0.000 0.923 5 A CB -0.015 18.991 19.000 0.010 0.000 0.979 5 A HN 0.897 nan 8.150 nan 0.000 0.515 6 N N -1.625 117.102 118.700 0.045 0.000 2.591 6 N HA 0.358 5.098 4.740 -0.000 0.000 0.263 6 N C -1.580 173.980 175.510 0.084 0.000 1.308 6 N CA -0.613 52.476 53.050 0.064 0.000 0.837 6 N CB 0.974 39.515 38.487 0.090 0.000 1.548 6 N HN -0.155 nan 8.380 nan 0.000 0.493 7 D N -0.225 120.216 120.400 0.069 0.000 2.623 7 D HA 0.234 4.874 4.640 -0.000 0.000 0.252 7 D C -0.257 176.093 176.300 0.084 0.000 1.294 7 D CA -0.168 53.870 54.000 0.063 0.000 0.824 7 D CB 0.751 41.562 40.800 0.019 0.000 1.070 7 D HN 0.717 nan 8.370 nan 0.000 0.487 8 A N 2.679 125.567 122.820 0.115 0.000 2.477 8 A HA 0.330 4.650 4.320 -0.000 0.000 0.246 8 A C -1.939 175.742 177.584 0.163 0.000 1.078 8 A CA -0.672 51.401 52.037 0.060 0.000 0.770 8 A CB 0.107 19.015 19.000 -0.153 0.000 1.011 8 A HN 0.003 nan 8.150 nan 0.000 0.494 9 P HA 0.371 nan 4.420 nan 0.000 0.273 9 P C -0.703 176.708 177.300 0.185 0.000 1.250 9 P CA 0.000 63.199 63.100 0.164 0.000 0.793 9 P CB 0.728 32.566 31.700 0.231 0.000 1.011 10 I N 0.086 120.739 120.570 0.138 0.000 2.509 10 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 10 I C 0.060 176.204 176.117 0.044 0.000 1.020 10 I CA -1.150 60.199 61.300 0.082 0.000 1.088 10 I CB 2.214 40.204 38.000 -0.016 0.000 1.267 10 I HN 0.121 nan 8.210 nan 0.000 0.430 11 V N 4.813 124.733 119.914 0.010 0.000 2.604 11 V HA 0.625 4.745 4.120 -0.000 0.000 0.305 11 V C -0.701 175.306 176.094 -0.145 0.000 1.043 11 V CA -0.760 61.525 62.300 -0.025 0.000 0.888 11 V CB 1.745 33.572 31.823 0.007 0.000 0.995 11 V HN 0.528 nan 8.190 nan 0.000 0.429 12 L N 4.905 125.967 121.223 -0.268 0.000 2.307 12 L HA 0.661 5.001 4.340 -0.000 0.000 0.282 12 L C -0.655 176.164 176.870 -0.086 0.000 1.051 12 L CA -0.578 53.962 54.840 -0.501 0.000 0.804 12 L CB 1.612 42.925 42.059 -1.244 0.000 1.197 12 L HN 0.599 nan 8.230 nan 0.000 0.431 13 L N 3.454 124.776 121.223 0.164 0.000 2.404 13 L HA 0.413 4.753 4.340 -0.000 0.000 0.272 13 L C -0.112 176.969 176.870 0.351 0.000 0.980 13 L CA -0.239 54.713 54.840 0.186 0.000 0.836 13 L CB 1.079 43.172 42.059 0.056 0.000 1.238 13 L HN 0.638 nan 8.230 nan 0.000 0.408 14 H N 2.335 121.518 119.070 0.188 0.000 2.548 14 H HA 0.782 5.338 4.556 -0.000 0.000 0.366 14 H C 0.525 175.805 175.328 -0.081 0.000 1.433 14 H CA -0.105 55.840 56.048 -0.172 0.000 1.443 14 H CB 0.305 29.444 29.762 -1.039 0.000 1.594 14 H HN 0.608 nan 8.280 nan 0.000 0.608 15 G N -0.833 108.004 108.800 0.062 0.000 3.022 15 G HA2 0.181 4.141 3.960 -0.000 0.000 0.157 15 G HA3 0.181 4.141 3.960 -0.000 0.000 0.157 15 G C -0.016 174.976 174.900 0.153 0.000 1.468 15 G CA -0.438 44.671 45.100 0.014 0.000 1.058 15 G HN 0.763 nan 8.290 nan 0.000 0.581 16 F N -0.209 119.906 119.950 0.276 0.000 2.816 16 F HA 0.403 4.930 4.527 -0.000 0.000 0.302 16 F C 0.684 176.653 175.800 0.282 0.000 1.178 16 F CA -0.077 58.117 58.000 0.325 0.000 1.421 16 F CB -0.681 38.575 39.000 0.427 0.000 1.114 16 F HN 0.273 nan 8.300 nan 0.000 0.573 17 T N -0.264 114.358 114.554 0.113 0.000 2.909 17 T HA 0.730 5.080 4.350 -0.000 0.000 0.299 17 T C -0.602 173.941 174.700 -0.262 0.000 1.073 17 T CA -0.004 62.186 62.100 0.150 0.000 0.999 17 T CB 1.379 70.368 68.868 0.200 0.000 1.098 17 T HN 0.837 nan 8.240 nan 0.000 0.477 18 G N 2.251 110.802 108.800 -0.414 0.000 2.318 18 G HA2 0.414 4.374 3.960 -0.000 0.000 0.302 18 G HA3 0.414 4.374 3.960 -0.000 0.000 0.302 18 G C -1.831 172.560 174.900 -0.849 0.000 1.633 18 G CA -0.217 43.965 45.100 -1.531 0.000 0.965 18 G HN 1.056 nan 8.290 nan 0.000 0.698 19 W N 0.136 121.063 121.300 -0.622 0.000 3.018 19 W HA 0.843 5.503 4.660 -0.000 0.000 0.352 19 W C 0.454 176.911 176.519 -0.102 0.000 1.230 19 W CA -1.127 56.065 57.345 -0.255 0.000 1.162 19 W CB 0.536 29.876 29.460 -0.200 0.000 1.483 19 W HN 1.203 nan 8.180 nan 0.000 0.584 20 G N 0.463 109.398 108.800 0.225 0.000 2.562 20 G HA2 0.313 4.272 3.960 -0.000 0.000 0.275 20 G HA3 0.313 4.272 3.960 -0.000 0.000 0.275 20 G C 0.355 175.382 174.900 0.211 0.000 1.196 20 G CA -0.982 44.218 45.100 0.167 0.000 0.908 20 G HN 0.669 nan 8.290 nan 0.000 0.524 21 R N -0.493 120.087 120.500 0.134 0.000 2.193 21 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 21 R C 1.628 178.013 176.300 0.140 0.000 1.110 21 R CA 1.281 57.452 56.100 0.120 0.000 0.988 21 R CB 0.109 30.446 30.300 0.062 0.000 0.871 21 R HN 0.657 nan 8.270 nan 0.000 0.458 22 E N 0.101 120.389 120.200 0.148 0.000 2.479 22 E HA 0.026 4.376 4.350 -0.000 0.000 0.193 22 E C -0.117 176.572 176.600 0.147 0.000 1.049 22 E CA 0.118 56.596 56.400 0.129 0.000 0.870 22 E CB 0.400 30.167 29.700 0.112 0.000 0.944 22 E HN 0.395 nan 8.360 nan 0.000 0.492 23 E N 0.246 120.572 120.200 0.209 0.000 2.254 23 E HA 0.271 4.621 4.350 -0.000 0.000 0.258 23 E C 0.276 176.920 176.600 0.073 0.000 1.033 23 E CA -0.819 55.684 56.400 0.171 0.000 0.893 23 E CB 0.780 30.631 29.700 0.251 0.000 1.204 23 E HN -0.104 nan 8.360 nan 0.000 0.425 24 M N 0.972 120.493 119.600 -0.132 0.000 2.253 24 M HA -0.243 4.237 4.480 -0.000 0.000 0.199 24 M C -0.209 176.076 176.300 -0.025 0.000 0.342 24 M CA 0.726 55.875 55.300 -0.251 0.000 0.417 24 M CB -1.956 30.237 32.600 -0.677 0.000 1.338 24 M HN 0.724 nan 8.290 nan 0.000 0.920 25 L N -1.693 119.541 121.223 0.019 0.000 3.858 25 L HA -0.343 3.997 4.340 -0.000 0.000 0.425 25 L C 1.252 178.174 176.870 0.087 0.000 1.177 25 L CA 0.910 55.779 54.840 0.048 0.000 0.943 25 L CB -2.671 39.403 42.059 0.024 0.000 1.861 25 L HN 0.911 nan 8.230 nan 0.000 0.985 26 G N -1.285 107.586 108.800 0.119 0.000 2.194 26 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.236 26 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.236 26 G C 0.093 175.095 174.900 0.170 0.000 0.987 26 G CA 0.086 45.261 45.100 0.125 0.000 0.635 26 G HN 0.384 nan 8.290 nan 0.000 0.520 27 F N 3.918 123.909 119.950 0.069 0.000 2.502 27 F HA 0.520 5.046 4.527 -0.000 0.000 0.371 27 F C 0.710 176.671 175.800 0.269 0.000 1.083 27 F CA -0.609 57.450 58.000 0.099 0.000 1.174 27 F CB 0.533 39.552 39.000 0.031 0.000 1.096 27 F HN -0.093 nan 8.300 nan 0.000 0.545 28 K N 7.352 127.532 120.400 -0.367 0.000 2.276 28 K HA -0.026 4.294 4.320 -0.000 0.000 0.283 28 K C 0.428 176.773 176.600 -0.425 0.000 1.044 28 K CA -0.257 55.876 56.287 -0.257 0.000 0.944 28 K CB 0.757 33.090 32.500 -0.278 0.000 1.012 28 K HN 0.838 nan 8.250 nan 0.000 0.472 29 Y N 1.897 121.860 120.300 -0.562 0.000 2.181 29 Y HA -0.145 4.404 4.550 -0.000 0.000 0.288 29 Y C 0.147 175.595 175.900 -0.753 0.000 1.146 29 Y CA 1.283 58.841 58.100 -0.904 0.000 1.164 29 Y CB 0.194 37.740 38.460 -1.522 0.000 0.982 29 Y HN 0.545 nan 8.280 nan 0.000 0.515 30 W N 1.414 122.487 121.300 -0.378 0.000 2.072 30 W HA 0.424 5.084 4.660 -0.000 0.000 0.413 30 W C 0.793 176.993 176.519 -0.533 0.000 0.865 30 W CA 0.678 57.759 57.345 -0.441 0.000 1.579 30 W CB 0.613 29.880 29.460 -0.322 0.000 1.720 30 W HN 0.409 nan 8.180 nan 0.000 0.301 31 G N 0.293 108.854 108.800 -0.400 0.000 3.288 31 G HA2 0.039 3.999 3.960 -0.000 0.000 0.195 31 G HA3 0.039 3.999 3.960 -0.000 0.000 0.195 31 G C 0.952 175.629 174.900 -0.371 0.000 1.093 31 G CA -0.177 44.677 45.100 -0.410 0.000 0.852 31 G HN 1.044 nan 8.290 nan 0.000 0.453 32 G N -0.188 108.275 108.800 -0.561 0.000 2.651 32 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.315 32 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.315 32 G C 1.751 176.462 174.900 -0.315 0.000 1.258 32 G CA 3.054 47.752 45.100 -0.670 0.000 1.002 32 G HN 1.977 nan 8.290 nan 0.000 0.551 33 V N -1.178 118.776 119.914 0.066 0.000 3.461 33 V HA 0.267 4.387 4.120 -0.000 0.000 0.267 33 V C 2.442 178.589 176.094 0.089 0.000 1.186 33 V CA 2.075 64.471 62.300 0.159 0.000 1.154 33 V CB -0.132 31.808 31.823 0.196 0.000 0.802 33 V HN 0.525 nan 8.190 nan 0.000 0.474 34 R N 1.523 122.058 120.500 0.057 0.000 2.200 34 R HA 0.471 4.811 4.340 -0.000 0.000 0.208 34 R C 1.121 177.545 176.300 0.207 0.000 1.033 34 R CA 0.956 57.144 56.100 0.147 0.000 1.000 34 R CB -0.040 30.379 30.300 0.199 0.000 0.906 34 R HN 0.735 nan 8.270 nan 0.000 0.462 35 G N 0.134 108.915 108.800 -0.032 0.000 2.334 35 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.249 35 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.249 35 G C -1.877 172.673 174.900 -0.583 0.000 1.327 35 G CA -0.382 44.611 45.100 -0.178 0.000 0.979 35 G HN 0.063 nan 8.290 nan 0.000 0.471 36 D N 0.462 120.303 120.400 -0.932 0.000 2.446 36 D HA 0.519 5.159 4.640 -0.000 0.000 0.251 36 D C 1.648 177.197 176.300 -1.253 0.000 1.137 36 D CA -0.642 52.858 54.000 -0.832 0.000 0.890 36 D CB 0.667 41.175 40.800 -0.488 0.000 1.071 36 D HN 0.356 nan 8.370 nan 0.000 0.528 37 I N 1.940 121.891 120.570 -1.033 0.000 2.208 37 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 37 I C 2.244 178.103 176.117 -0.430 0.000 1.097 37 I CA 0.931 61.781 61.300 -0.749 0.000 1.363 37 I CB 0.047 37.712 38.000 -0.558 0.000 1.051 37 I HN 0.514 nan 8.210 nan 0.000 0.413 38 E N 0.637 120.604 120.200 -0.388 0.000 2.085 38 E HA -0.331 4.019 4.350 -0.000 0.000 0.194 38 E C 2.168 178.642 176.600 -0.210 0.000 0.994 38 E CA 1.564 57.794 56.400 -0.284 0.000 0.801 38 E CB 0.029 29.576 29.700 -0.255 0.000 0.743 38 E HN 0.346 nan 8.360 nan 0.000 0.453 39 Q N -0.063 119.586 119.800 -0.251 0.000 2.084 39 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 39 Q C 1.705 177.713 176.000 0.013 0.000 0.978 39 Q CA 1.943 57.658 55.803 -0.147 0.000 0.844 39 Q CB -0.394 28.233 28.738 -0.185 0.000 0.898 39 Q HN 0.398 nan 8.270 nan 0.000 0.426 40 W N 0.265 121.524 121.300 -0.069 0.000 2.358 40 W HA -0.104 4.556 4.660 -0.000 0.000 0.303 40 W C 1.924 178.431 176.519 -0.019 0.000 1.208 40 W CA 0.696 58.014 57.345 -0.045 0.000 1.274 40 W CB -1.035 28.395 29.460 -0.049 0.000 1.138 40 W HN 0.239 nan 8.180 nan 0.000 0.515 41 L N 0.156 121.492 121.223 0.187 0.000 2.027 41 L HA -0.217 4.122 4.340 -0.000 0.000 0.206 41 L C 2.333 179.290 176.870 0.144 0.000 1.074 41 L CA 1.235 56.172 54.840 0.161 0.000 0.745 41 L CB -1.068 41.008 42.059 0.028 0.000 0.898 41 L HN -0.043 nan 8.230 nan 0.000 0.433 42 N N 0.150 118.864 118.700 0.023 0.000 2.120 42 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 42 N C 1.395 176.896 175.510 -0.015 0.000 1.024 42 N CA 1.469 54.499 53.050 -0.033 0.000 0.852 42 N CB -0.320 38.110 38.487 -0.096 0.000 1.003 42 N HN 0.314 nan 8.380 nan 0.000 0.424 43 D N 0.624 121.039 120.400 0.026 0.000 2.263 43 D HA -0.048 4.591 4.640 -0.000 0.000 0.208 43 D C 0.748 177.054 176.300 0.010 0.000 0.971 43 D CA 0.690 54.705 54.000 0.025 0.000 0.867 43 D CB -0.227 40.614 40.800 0.068 0.000 0.929 43 D HN 0.266 nan 8.370 nan 0.000 0.492 44 N N -0.410 118.314 118.700 0.040 0.000 2.251 44 N HA 0.128 4.868 4.740 -0.000 0.000 0.217 44 N C 0.900 176.288 175.510 -0.203 0.000 1.124 44 N CA 0.417 53.474 53.050 0.011 0.000 0.843 44 N CB 1.459 40.041 38.487 0.157 0.000 1.024 44 N HN 0.151 nan 8.380 nan 0.000 0.501 45 G N 0.687 109.344 108.800 -0.238 0.000 2.141 45 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.231 45 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.231 45 G C -0.596 173.947 174.900 -0.595 0.000 0.984 45 G CA -0.294 44.551 45.100 -0.425 0.000 0.660 45 G HN 0.382 nan 8.290 nan 0.000 0.525 46 Y N 0.146 120.410 120.300 -0.060 0.000 2.464 46 Y HA 0.559 5.109 4.550 -0.000 0.000 0.326 46 Y C 0.857 176.692 175.900 -0.109 0.000 0.969 46 Y CA -1.058 57.000 58.100 -0.071 0.000 1.270 46 Y CB 1.050 39.464 38.460 -0.076 0.000 1.103 46 Y HN 0.161 nan 8.280 nan 0.000 0.491 47 R N 2.328 122.822 120.500 -0.011 0.000 2.473 47 R HA 0.182 4.522 4.340 -0.000 0.000 0.315 47 R C -0.754 175.425 176.300 -0.202 0.000 0.972 47 R CA 0.665 56.683 56.100 -0.136 0.000 1.047 47 R CB 0.113 30.370 30.300 -0.072 0.000 0.932 47 R HN 0.593 nan 8.270 nan 0.000 0.411 48 T N 4.072 118.392 114.554 -0.390 0.000 2.861 48 T HA 0.421 4.770 4.350 -0.000 0.000 0.287 48 T C -1.332 173.010 174.700 -0.597 0.000 1.003 48 T CA -0.536 61.347 62.100 -0.361 0.000 0.977 48 T CB 0.923 69.654 68.868 -0.228 0.000 0.996 48 T HN 0.352 nan 8.240 nan 0.000 0.448 49 Y N 0.113 120.342 120.300 -0.117 0.000 2.602 49 Y HA 0.633 5.183 4.550 -0.000 0.000 0.342 49 Y C 0.559 176.367 175.900 -0.154 0.000 1.029 49 Y CA -1.047 56.984 58.100 -0.116 0.000 1.080 49 Y CB 2.016 40.419 38.460 -0.095 0.000 1.284 49 Y HN 0.446 nan 8.280 nan 0.000 0.485 50 T N 3.195 117.778 114.554 0.048 0.000 2.792 50 T HA 0.551 4.901 4.350 -0.000 0.000 0.280 50 T C -0.535 174.180 174.700 0.025 0.000 0.990 50 T CA -0.662 61.430 62.100 -0.014 0.000 0.960 50 T CB 0.412 69.278 68.868 -0.004 0.000 0.939 50 T HN 0.321 nan 8.240 nan 0.000 0.439 51 L N 2.208 123.441 121.223 0.017 0.000 2.360 51 L HA 0.817 5.157 4.340 -0.000 0.000 0.271 51 L C 0.209 177.132 176.870 0.089 0.000 1.057 51 L CA -0.984 53.855 54.840 -0.002 0.000 0.803 51 L CB 1.193 43.224 42.059 -0.047 0.000 1.207 51 L HN 0.711 nan 8.230 nan 0.000 0.445 52 A N 2.448 125.324 122.820 0.093 0.000 2.499 52 A HA 0.643 4.963 4.320 -0.000 0.000 0.280 52 A C -0.717 177.020 177.584 0.255 0.000 1.135 52 A CA -0.494 51.697 52.037 0.257 0.000 0.744 52 A CB 1.119 20.230 19.000 0.184 0.000 1.213 52 A HN 0.465 nan 8.150 nan 0.000 0.434 53 V N -0.112 120.017 119.914 0.358 0.000 3.166 53 V HA 0.975 5.095 4.120 -0.000 0.000 0.317 53 V C 0.685 176.989 176.094 0.350 0.000 1.136 53 V CA -0.500 61.951 62.300 0.251 0.000 1.035 53 V CB 1.114 33.003 31.823 0.110 0.000 1.110 53 V HN 1.417 nan 8.190 nan 0.000 0.450 54 G N 1.752 110.743 108.800 0.318 0.000 2.248 54 G HA2 0.314 4.273 3.960 -0.000 0.000 0.260 54 G HA3 0.314 4.273 3.960 -0.000 0.000 0.260 54 G C -1.007 174.110 174.900 0.362 0.000 1.214 54 G CA -0.092 45.210 45.100 0.337 0.000 0.979 54 G HN 0.793 nan 8.290 nan 0.000 0.454 55 P HA -0.094 nan 4.420 nan 0.000 0.217 55 P C 1.532 179.096 177.300 0.440 0.000 1.151 55 P CA 0.881 64.208 63.100 0.378 0.000 0.828 55 P CB 0.315 32.147 31.700 0.220 0.000 0.788 56 L N -1.264 120.230 121.223 0.452 0.000 2.585 56 L HA 0.144 4.484 4.340 -0.000 0.000 0.226 56 L C 1.120 178.192 176.870 0.336 0.000 1.113 56 L CA 0.037 55.135 54.840 0.430 0.000 0.876 56 L CB -0.337 41.997 42.059 0.458 0.000 1.072 56 L HN -0.141 nan 8.230 nan 0.000 0.468 57 S N 0.384 116.290 115.700 0.343 0.000 2.600 57 S HA 0.174 4.644 4.470 -0.000 0.000 0.265 57 S C 0.644 175.418 174.600 0.290 0.000 1.325 57 S CA -0.588 57.806 58.200 0.324 0.000 1.002 57 S CB 1.203 64.601 63.200 0.331 0.000 0.921 57 S HN 0.382 nan 8.310 nan 0.000 0.554 58 S N 1.532 117.410 115.700 0.297 0.000 2.576 58 S HA 0.125 4.595 4.470 -0.000 0.000 0.272 58 S C 0.952 175.741 174.600 0.314 0.000 1.352 58 S CA -0.563 57.815 58.200 0.296 0.000 1.021 58 S CB 0.183 63.578 63.200 0.326 0.000 0.887 58 S HN 0.661 nan 8.310 nan 0.000 0.542 59 N N 0.646 119.529 118.700 0.304 0.000 2.223 59 N HA -0.108 4.632 4.740 -0.000 0.000 0.185 59 N C 1.407 177.115 175.510 0.330 0.000 1.016 59 N CA 1.182 54.395 53.050 0.273 0.000 0.863 59 N CB -0.337 38.288 38.487 0.230 0.000 0.983 59 N HN 0.877 nan 8.380 nan 0.000 0.429 60 W N 2.764 124.198 121.300 0.224 0.000 2.355 60 W HA -0.175 4.485 4.660 -0.000 0.000 0.309 60 W C 0.907 177.536 176.519 0.184 0.000 1.206 60 W CA 1.346 58.819 57.345 0.214 0.000 1.284 60 W CB -0.387 29.188 29.460 0.192 0.000 1.145 60 W HN 0.029 nan 8.180 nan 0.000 0.502 61 D N -0.126 120.575 120.400 0.503 0.000 2.097 61 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 61 D C 2.298 178.822 176.300 0.372 0.000 0.989 61 D CA 1.923 56.217 54.000 0.491 0.000 0.827 61 D CB -0.484 40.511 40.800 0.326 0.000 0.966 61 D HN 0.222 nan 8.370 nan 0.000 0.456 62 R N 0.628 121.293 120.500 0.275 0.000 2.096 62 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 62 R C 2.266 178.631 176.300 0.108 0.000 1.127 62 R CA 1.261 57.475 56.100 0.190 0.000 0.968 62 R CB -0.341 30.054 30.300 0.158 0.000 0.861 62 R HN 0.118 nan 8.270 nan 0.000 0.440 63 A N 0.759 123.624 122.820 0.076 0.000 1.933 63 A HA -0.160 4.159 4.320 -0.000 0.000 0.218 63 A C 2.347 179.905 177.584 -0.042 0.000 1.175 63 A CA 1.343 53.380 52.037 -0.001 0.000 0.628 63 A CB -0.723 18.247 19.000 -0.050 0.000 0.814 63 A HN 0.446 nan 8.150 nan 0.000 0.444 64 C N -0.792 118.463 119.300 -0.076 0.000 2.440 64 C HA -0.043 4.417 4.460 -0.000 0.000 0.278 64 C C 2.625 177.601 174.990 -0.024 0.000 1.295 64 C CA 1.080 60.031 59.018 -0.113 0.000 1.738 64 C CB -1.211 26.443 27.740 -0.143 0.000 1.987 64 C HN 0.685 nan 8.230 nan 0.000 0.492 65 E N 0.990 121.214 120.200 0.039 0.000 2.106 65 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 65 E C 2.355 178.937 176.600 -0.030 0.000 0.984 65 E CA 1.233 57.672 56.400 0.065 0.000 0.806 65 E CB -0.213 29.589 29.700 0.169 0.000 0.750 65 E HN 0.652 nan 8.360 nan 0.000 0.458 66 A N 0.716 123.528 122.820 -0.014 0.000 1.902 66 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 66 A C 2.031 179.588 177.584 -0.047 0.000 1.181 66 A CA 1.345 53.350 52.037 -0.054 0.000 0.623 66 A CB -0.776 18.219 19.000 -0.008 0.000 0.818 66 A HN 0.408 nan 8.150 nan 0.000 0.443 67 Y N 0.812 121.048 120.300 -0.107 0.000 2.097 67 Y HA -0.178 4.372 4.550 -0.000 0.000 0.282 67 Y C 2.635 178.471 175.900 -0.108 0.000 1.152 67 Y CA 1.545 59.587 58.100 -0.095 0.000 1.136 67 Y CB -0.660 37.709 38.460 -0.152 0.000 0.975 67 Y HN 0.295 nan 8.280 nan 0.000 0.498 68 A N 0.037 122.769 122.820 -0.147 0.000 1.933 68 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 68 A C 2.119 179.574 177.584 -0.216 0.000 1.175 68 A CA 1.795 53.731 52.037 -0.167 0.000 0.628 68 A CB -0.712 18.347 19.000 0.098 0.000 0.814 68 A HN 0.693 nan 8.150 nan 0.000 0.444 69 Q N -0.700 118.886 119.800 -0.356 0.000 2.224 69 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 69 Q C 1.942 177.741 176.000 -0.336 0.000 0.970 69 Q CA 1.033 56.537 55.803 -0.499 0.000 0.865 69 Q CB -0.195 28.161 28.738 -0.636 0.000 0.922 69 Q HN 0.692 nan 8.270 nan 0.000 0.445 70 L N -0.434 120.592 121.223 -0.329 0.000 2.084 70 L HA -0.074 4.266 4.340 -0.000 0.000 0.202 70 L C 2.196 178.826 176.870 -0.399 0.000 1.074 70 L CA 0.811 55.444 54.840 -0.344 0.000 0.757 70 L CB -0.167 41.716 42.059 -0.294 0.000 0.918 70 L HN 0.165 nan 8.230 nan 0.000 0.444 71 V N -3.334 116.290 119.914 -0.483 0.000 3.590 71 V HA 0.505 4.625 4.120 -0.000 0.000 0.265 71 V C 0.793 176.703 176.094 -0.307 0.000 1.239 71 V CA 0.141 62.174 62.300 -0.445 0.000 1.117 71 V CB -0.619 30.864 31.823 -0.567 0.000 0.818 71 V HN 0.444 nan 8.190 nan 0.000 0.451 72 G N -1.110 107.537 108.800 -0.256 0.000 2.719 72 G HA2 0.458 4.417 3.960 -0.000 0.000 0.686 72 G HA3 0.458 4.417 3.960 -0.000 0.000 0.686 72 G C 0.116 174.960 174.900 -0.094 0.000 1.201 72 G CA -0.391 44.635 45.100 -0.123 0.000 0.768 72 G HN 2.375 nan 8.290 nan 0.000 0.629 73 G N -0.814 107.978 108.800 -0.013 0.000 2.343 73 G HA2 0.550 4.509 3.960 -0.000 0.000 0.465 73 G HA3 0.550 4.509 3.960 -0.000 0.000 0.465 73 G C -0.331 174.598 174.900 0.048 0.000 1.282 73 G CA 0.411 45.515 45.100 0.006 0.000 0.996 73 G HN 1.849 nan 8.290 nan 0.000 0.521 74 T N 0.591 115.177 114.554 0.053 0.000 2.806 74 T HA 0.517 4.867 4.350 -0.000 0.000 0.290 74 T C 0.816 175.598 174.700 0.137 0.000 0.966 74 T CA -0.244 61.900 62.100 0.074 0.000 1.060 74 T CB 1.524 70.416 68.868 0.039 0.000 0.927 74 T HN 0.905 nan 8.240 nan 0.000 0.485 75 V N 3.879 123.858 119.914 0.107 0.000 2.599 75 V HA 0.089 4.209 4.120 -0.000 0.000 0.300 75 V C 0.456 176.521 176.094 -0.049 0.000 1.034 75 V CA 0.134 62.424 62.300 -0.016 0.000 1.115 75 V CB 0.469 32.208 31.823 -0.140 0.000 0.934 75 V HN 0.826 nan 8.190 nan 0.000 0.485 76 D N 3.430 123.764 120.400 -0.109 0.000 2.469 76 D HA 0.293 4.932 4.640 -0.000 0.000 0.251 76 D C 0.136 176.393 176.300 -0.072 0.000 1.173 76 D CA -0.482 53.471 54.000 -0.079 0.000 0.882 76 D CB 0.921 41.794 40.800 0.121 0.000 1.129 76 D HN 0.470 nan 8.370 nan 0.000 0.549 77 Y N 2.364 122.744 120.300 0.133 0.000 2.583 77 Y HA 0.268 4.818 4.550 -0.000 0.000 0.293 77 Y C 1.620 177.735 175.900 0.359 0.000 1.157 77 Y CA 0.603 58.869 58.100 0.277 0.000 1.315 77 Y CB 0.265 38.930 38.460 0.342 0.000 1.021 77 Y HN 0.612 nan 8.280 nan 0.000 0.536 78 G N -0.316 108.677 108.800 0.321 0.000 3.055 78 G HA2 0.047 4.007 3.960 -0.000 0.000 0.686 78 G HA3 0.047 4.007 3.960 -0.000 0.000 0.686 78 G C 0.519 175.365 174.900 -0.090 0.000 1.087 78 G CA -0.589 44.544 45.100 0.056 0.000 0.779 78 G HN 0.385 nan 8.290 nan 0.000 0.599 79 A N 1.874 124.586 122.820 -0.179 0.000 1.877 79 A HA 0.287 4.607 4.320 -0.000 0.000 0.216 79 A C 2.909 180.088 177.584 -0.676 0.000 1.186 79 A CA 3.232 55.093 52.037 -0.294 0.000 0.620 79 A CB -0.764 18.183 19.000 -0.088 0.000 0.822 79 A HN 2.500 nan 8.150 nan 0.000 0.443 80 A N -1.000 121.256 122.820 -0.939 0.000 1.877 80 A HA -0.162 4.157 4.320 -0.000 0.000 0.216 80 A C 2.029 179.246 177.584 -0.611 0.000 1.186 80 A CA 2.063 53.433 52.037 -1.111 0.000 0.620 80 A CB -0.973 17.549 19.000 -0.797 0.000 0.822 80 A HN 0.799 nan 8.150 nan 0.000 0.443 81 H N -0.191 118.572 119.070 -0.513 0.000 2.319 81 H HA -0.016 4.540 4.556 -0.000 0.000 0.299 81 H C 2.177 177.280 175.328 -0.376 0.000 1.092 81 H CA 2.181 57.974 56.048 -0.425 0.000 1.302 81 H CB -0.200 29.338 29.762 -0.372 0.000 1.373 81 H HN 0.397 nan 8.280 nan 0.000 0.497 82 A N 0.637 123.316 122.820 -0.235 0.000 1.933 82 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 82 A C 2.528 179.846 177.584 -0.445 0.000 1.175 82 A CA 1.664 53.425 52.037 -0.461 0.000 0.628 82 A CB -1.213 17.629 19.000 -0.264 0.000 0.814 82 A HN 0.640 nan 8.150 nan 0.000 0.444 83 A N -0.595 121.989 122.820 -0.394 0.000 2.014 83 A HA -0.048 4.271 4.320 -0.000 0.000 0.218 83 A C 2.086 179.460 177.584 -0.351 0.000 1.163 83 A CA 1.647 53.494 52.037 -0.317 0.000 0.652 83 A CB -0.335 18.485 19.000 -0.300 0.000 0.808 83 A HN 0.531 nan 8.150 nan 0.000 0.449 84 K N -1.136 118.971 120.400 -0.488 0.000 2.155 84 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 84 K C 1.179 177.341 176.600 -0.730 0.000 1.052 84 K CA 1.614 57.533 56.287 -0.613 0.000 0.948 84 K CB -0.133 31.896 32.500 -0.785 0.000 0.728 84 K HN 0.685 nan 8.250 nan 0.000 0.448 85 H N -2.160 116.647 119.070 -0.439 0.000 2.705 85 H HA 0.245 4.801 4.556 -0.000 0.000 0.269 85 H C 0.632 175.871 175.328 -0.148 0.000 0.998 85 H CA 0.467 56.349 56.048 -0.278 0.000 1.193 85 H CB 1.500 31.086 29.762 -0.292 0.000 1.485 85 H HN 0.426 nan 8.280 nan 0.000 0.521 86 G N 1.047 109.742 108.800 -0.175 0.000 2.137 86 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.237 86 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.237 86 G C -0.182 174.659 174.900 -0.098 0.000 1.002 86 G CA 0.441 45.495 45.100 -0.077 0.000 0.702 86 G HN 0.719 nan 8.290 nan 0.000 0.515 87 H N -1.615 117.259 119.070 -0.325 0.000 2.797 87 H HA 0.885 5.441 4.556 -0.000 0.000 0.362 87 H C 0.450 175.599 175.328 -0.299 0.000 1.183 87 H CA -0.553 55.181 56.048 -0.524 0.000 1.197 87 H CB 0.790 29.694 29.762 -1.429 0.000 1.835 87 H HN 0.811 nan 8.280 nan 0.000 0.567 88 A N 1.033 123.896 122.820 0.072 0.000 2.520 88 A HA 0.088 4.408 4.320 -0.000 0.000 0.235 88 A C 1.622 179.349 177.584 0.237 0.000 1.065 88 A CA 0.255 52.374 52.037 0.136 0.000 0.764 88 A CB -0.117 18.977 19.000 0.157 0.000 1.002 88 A HN 0.934 nan 8.150 nan 0.000 0.502 89 R N 0.753 121.314 120.500 0.101 0.000 2.100 89 R HA 0.090 4.430 4.340 -0.000 0.000 0.220 89 R C -0.619 175.615 176.300 -0.110 0.000 1.091 89 R CA 0.635 56.706 56.100 -0.049 0.000 0.986 89 R CB 0.008 30.075 30.300 -0.389 0.000 0.888 89 R HN 0.649 nan 8.270 nan 0.000 0.444 90 F N -0.598 119.511 119.950 0.266 0.000 2.458 90 F HA 0.508 5.035 4.527 -0.000 0.000 0.330 90 F C 0.989 176.914 175.800 0.208 0.000 1.082 90 F CA -0.542 57.564 58.000 0.176 0.000 0.995 90 F CB 2.004 41.069 39.000 0.108 0.000 1.170 90 F HN 0.018 nan 8.300 nan 0.000 0.478 91 G N 1.601 110.588 108.800 0.312 0.000 3.286 91 G HA2 0.480 4.440 3.960 -0.000 0.000 0.166 91 G HA3 0.480 4.440 3.960 -0.000 0.000 0.166 91 G C -0.543 174.440 174.900 0.139 0.000 1.155 91 G CA -0.962 44.296 45.100 0.262 0.000 0.871 91 G HN 0.456 nan 8.290 nan 0.000 0.637 92 R N -0.468 120.075 120.500 0.071 0.000 2.707 92 R HA 0.465 4.805 4.340 -0.000 0.000 0.270 92 R C -0.601 175.572 176.300 -0.211 0.000 1.083 92 R CA 0.154 56.185 56.100 -0.114 0.000 1.182 92 R CB 0.405 30.548 30.300 -0.262 0.000 1.084 92 R HN 0.328 nan 8.270 nan 0.000 0.528 93 T N 1.649 116.012 114.554 -0.318 0.000 2.797 93 T HA 0.408 4.758 4.350 -0.000 0.000 0.279 93 T C -1.067 173.396 174.700 -0.394 0.000 0.991 93 T CA -0.464 61.496 62.100 -0.233 0.000 0.979 93 T CB 0.500 69.297 68.868 -0.118 0.000 0.943 93 T HN 0.295 nan 8.240 nan 0.000 0.444 94 Y N 2.784 123.072 120.300 -0.020 0.000 2.485 94 Y HA 0.361 4.910 4.550 -0.000 0.000 0.345 94 Y C -1.455 174.411 175.900 -0.057 0.000 0.998 94 Y CA -2.401 55.679 58.100 -0.034 0.000 1.059 94 Y CB 1.864 40.296 38.460 -0.046 0.000 1.234 94 Y HN 0.406 nan 8.280 nan 0.000 0.461 95 P HA 0.067 nan 4.420 nan 0.000 0.222 95 P C 0.082 177.368 177.300 -0.024 0.000 1.153 95 P CA 1.352 64.465 63.100 0.022 0.000 0.798 95 P CB 0.672 32.382 31.700 0.017 0.000 0.796 96 G N -0.069 108.712 108.800 -0.031 0.000 3.209 96 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 96 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 96 G C 0.120 174.909 174.900 -0.185 0.000 1.065 96 G CA -0.489 44.528 45.100 -0.138 0.000 0.812 96 G HN 0.169 nan 8.290 nan 0.000 0.573 97 L N 1.270 122.328 121.223 -0.275 0.000 2.162 97 L HA 0.289 4.629 4.340 -0.000 0.000 0.205 97 L C 1.441 178.024 176.870 -0.479 0.000 1.086 97 L CA 0.978 55.575 54.840 -0.405 0.000 0.778 97 L CB -0.058 41.678 42.059 -0.537 0.000 0.928 97 L HN 0.481 nan 8.230 nan 0.000 0.446 98 L N 0.907 121.881 121.223 -0.415 0.000 2.529 98 L HA 0.242 4.582 4.340 -0.000 0.000 0.246 98 L C -1.634 175.047 176.870 -0.316 0.000 1.394 98 L CA -0.987 53.634 54.840 -0.364 0.000 0.906 98 L CB 1.084 42.916 42.059 -0.379 0.000 1.170 98 L HN -0.155 nan 8.230 nan 0.000 0.501 99 P HA -0.209 nan 4.420 nan 0.000 0.221 99 P C 0.951 178.130 177.300 -0.201 0.000 1.145 99 P CA 1.177 64.147 63.100 -0.217 0.000 0.795 99 P CB 0.262 31.870 31.700 -0.153 0.000 0.775 100 E N 0.587 120.678 120.200 -0.182 0.000 2.472 100 E HA -0.109 4.241 4.350 -0.000 0.000 0.200 100 E C 1.877 178.369 176.600 -0.179 0.000 1.046 100 E CA 0.473 56.787 56.400 -0.144 0.000 0.871 100 E CB -1.117 28.519 29.700 -0.107 0.000 0.806 100 E HN 0.342 nan 8.360 nan 0.000 0.533 101 L N 0.523 121.562 121.223 -0.307 0.000 2.201 101 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 101 L C 2.146 178.847 176.870 -0.283 0.000 1.105 101 L CA 1.122 55.686 54.840 -0.460 0.000 0.775 101 L CB -0.256 41.177 42.059 -1.043 0.000 0.913 101 L HN 0.043 nan 8.230 nan 0.000 0.440 102 K N 0.388 120.675 120.400 -0.189 0.000 2.525 102 K HA 0.036 4.356 4.320 -0.000 0.000 0.192 102 K C 0.481 177.090 176.600 0.016 0.000 1.029 102 K CA 0.414 56.688 56.287 -0.021 0.000 1.029 102 K CB 0.143 32.625 32.500 -0.029 0.000 0.814 102 K HN 0.269 nan 8.250 nan 0.000 0.503 103 R N -0.155 120.335 120.500 -0.018 0.000 2.711 103 R HA 0.131 4.471 4.340 -0.000 0.000 0.350 103 R C 0.103 176.404 176.300 0.001 0.000 1.146 103 R CA 0.055 56.154 56.100 -0.002 0.000 1.190 103 R CB 1.226 31.516 30.300 -0.017 0.000 1.312 103 R HN 0.311 nan 8.270 nan 0.000 0.635 104 G N -0.127 108.687 108.800 0.024 0.000 2.234 104 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.235 104 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.235 104 G C 0.528 175.438 174.900 0.017 0.000 0.997 104 G CA -0.330 44.785 45.100 0.026 0.000 0.623 104 G HN 0.572 nan 8.290 nan 0.000 0.514 105 G N 0.127 108.916 108.800 -0.018 0.000 2.544 105 G HA2 0.515 4.475 3.960 -0.000 0.000 0.242 105 G HA3 0.515 4.475 3.960 -0.000 0.000 0.242 105 G C 0.119 175.014 174.900 -0.007 0.000 1.247 105 G CA -0.043 45.033 45.100 -0.041 0.000 0.840 105 G HN 0.426 nan 8.290 nan 0.000 0.578 106 R N -0.762 119.725 120.500 -0.021 0.000 2.888 106 R HA 0.766 5.106 4.340 -0.000 0.000 0.266 106 R C -1.142 175.112 176.300 -0.075 0.000 1.020 106 R CA -0.937 55.158 56.100 -0.008 0.000 0.963 106 R CB 1.776 32.049 30.300 -0.045 0.000 1.197 106 R HN 0.498 nan 8.270 nan 0.000 0.481 107 V N 0.546 120.406 119.914 -0.090 0.000 3.120 107 V HA 0.425 4.545 4.120 -0.000 0.000 0.303 107 V C -1.500 174.473 176.094 -0.201 0.000 1.238 107 V CA -0.695 61.532 62.300 -0.122 0.000 1.008 107 V CB 2.489 34.305 31.823 -0.011 0.000 1.064 107 V HN 0.831 nan 8.190 nan 0.000 0.434 108 H N 4.904 123.980 119.070 0.010 0.000 2.458 108 H HA 0.680 5.236 4.556 -0.000 0.000 0.330 108 H C -0.427 174.887 175.328 -0.023 0.000 1.111 108 H CA -0.402 55.633 56.048 -0.022 0.000 1.245 108 H CB 1.682 31.417 29.762 -0.045 0.000 1.456 108 H HN 0.544 nan 8.280 nan 0.000 0.488 109 I N 4.429 125.055 120.570 0.093 0.000 2.389 109 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 109 I C -0.544 175.605 176.117 0.053 0.000 0.999 109 I CA -0.428 60.903 61.300 0.051 0.000 1.129 109 I CB 1.442 39.472 38.000 0.050 0.000 1.288 109 I HN 0.426 nan 8.210 nan 0.000 0.444 110 I N 5.877 126.450 120.570 0.005 0.000 2.355 110 I HA 0.568 4.738 4.170 -0.000 0.000 0.288 110 I C 0.050 176.238 176.117 0.118 0.000 0.999 110 I CA -0.268 61.053 61.300 0.035 0.000 1.163 110 I CB 1.663 39.609 38.000 -0.091 0.000 1.316 110 I HN 0.601 nan 8.210 nan 0.000 0.454 111 A N 6.259 129.248 122.820 0.282 0.000 2.365 111 A HA 0.578 4.898 4.320 -0.000 0.000 0.318 111 A C -1.238 176.646 177.584 0.500 0.000 1.091 111 A CA -0.494 51.776 52.037 0.389 0.000 0.763 111 A CB 1.283 20.438 19.000 0.257 0.000 1.248 111 A HN 0.804 nan 8.150 nan 0.000 0.442 112 H N 1.684 120.991 119.070 0.396 0.000 2.524 112 H HA 0.572 5.127 4.556 -0.000 0.000 0.353 112 H C 0.735 176.094 175.328 0.052 0.000 1.136 112 H CA 0.648 56.798 56.048 0.171 0.000 1.193 112 H CB 1.702 31.414 29.762 -0.083 0.000 1.558 112 H HN 1.215 nan 8.280 nan 0.000 0.515 113 S N 2.219 117.518 115.700 -0.668 0.000 3.938 113 S HA -0.379 4.091 4.470 -0.000 0.000 0.624 113 S C 1.663 176.201 174.600 -0.103 0.000 2.186 113 S CA 1.865 59.797 58.200 -0.446 0.000 4.144 113 S CB -1.323 61.490 63.200 -0.644 0.000 0.230 113 S HN 0.930 nan 8.310 nan 0.000 0.755 114 Q N 0.837 120.644 119.800 0.012 0.000 2.297 114 Q HA -0.051 4.289 4.340 -0.000 0.000 0.208 114 Q C 2.133 178.178 176.000 0.075 0.000 0.981 114 Q CA 1.738 57.608 55.803 0.112 0.000 0.876 114 Q CB -1.095 27.813 28.738 0.284 0.000 0.921 114 Q HN 0.811 nan 8.270 nan 0.000 0.446 115 G N -0.376 108.454 108.800 0.051 0.000 2.501 115 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 115 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 115 G C 1.147 176.113 174.900 0.111 0.000 1.114 115 G CA 0.677 45.815 45.100 0.063 0.000 0.757 115 G HN 0.519 nan 8.290 nan 0.000 0.559 116 G N -0.038 108.824 108.800 0.104 0.000 2.421 116 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.217 116 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.217 116 G C 1.737 176.758 174.900 0.202 0.000 1.143 116 G CA 0.830 46.031 45.100 0.168 0.000 0.784 116 G HN 0.520 nan 8.290 nan 0.000 0.541 117 Q N -0.179 119.685 119.800 0.107 0.000 2.083 117 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 117 Q C 2.841 178.916 176.000 0.126 0.000 0.969 117 Q CA 1.557 57.433 55.803 0.122 0.000 0.838 117 Q CB -0.209 28.576 28.738 0.078 0.000 0.900 117 Q HN 0.391 nan 8.270 nan 0.000 0.436 118 T N 1.073 115.697 114.554 0.117 0.000 2.746 118 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 118 T C 1.939 176.699 174.700 0.099 0.000 1.039 118 T CA 1.278 63.440 62.100 0.103 0.000 1.142 118 T CB -0.306 68.610 68.868 0.080 0.000 0.866 118 T HN 0.384 nan 8.240 nan 0.000 0.444 119 A N 1.724 124.620 122.820 0.127 0.000 1.902 119 A HA -0.118 4.201 4.320 -0.000 0.000 0.217 119 A C 2.389 180.066 177.584 0.154 0.000 1.181 119 A CA 1.466 53.582 52.037 0.132 0.000 0.623 119 A CB -0.501 18.598 19.000 0.165 0.000 0.818 119 A HN 0.409 nan 8.150 nan 0.000 0.443 120 R N -1.447 119.187 120.500 0.224 0.000 2.081 120 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 120 R C 2.321 178.676 176.300 0.092 0.000 1.131 120 R CA 1.663 57.911 56.100 0.248 0.000 0.960 120 R CB -0.347 30.132 30.300 0.299 0.000 0.856 120 R HN 0.660 nan 8.270 nan 0.000 0.436 121 M N 0.435 120.053 119.600 0.030 0.000 2.175 121 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 121 M C 1.981 178.280 176.300 -0.002 0.000 1.063 121 M CA 1.266 56.537 55.300 -0.048 0.000 1.119 121 M CB 0.025 32.622 32.600 -0.004 0.000 1.377 121 M HN 0.160 nan 8.290 nan 0.000 0.415 122 L N 0.040 121.271 121.223 0.012 0.000 2.042 122 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 122 L C 2.070 178.914 176.870 -0.044 0.000 1.076 122 L CA 1.635 56.463 54.840 -0.019 0.000 0.749 122 L CB -0.732 41.335 42.059 0.014 0.000 0.893 122 L HN 0.148 nan 8.230 nan 0.000 0.432 123 V N -0.973 118.934 119.914 -0.012 0.000 2.261 123 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 123 V C 2.574 178.663 176.094 -0.007 0.000 1.047 123 V CA 1.910 64.192 62.300 -0.031 0.000 1.015 123 V CB -0.808 31.036 31.823 0.034 0.000 0.642 123 V HN 0.512 nan 8.190 nan 0.000 0.446 124 S N 0.068 115.789 115.700 0.034 0.000 2.359 124 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 124 S C 1.913 176.579 174.600 0.111 0.000 1.035 124 S CA 1.719 59.964 58.200 0.075 0.000 1.018 124 S CB -0.423 62.809 63.200 0.053 0.000 0.876 124 S HN 0.449 nan 8.310 nan 0.000 0.448 125 L N 0.879 122.157 121.223 0.092 0.000 2.017 125 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 125 L C 2.311 179.155 176.870 -0.043 0.000 1.073 125 L CA 1.024 55.903 54.840 0.064 0.000 0.745 125 L CB -0.584 41.449 42.059 -0.044 0.000 0.894 125 L HN 0.285 nan 8.230 nan 0.000 0.432 126 L N -0.602 120.548 121.223 -0.122 0.000 2.042 126 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 126 L C 2.669 179.518 176.870 -0.036 0.000 1.076 126 L CA 1.361 56.097 54.840 -0.173 0.000 0.749 126 L CB -0.439 41.411 42.059 -0.349 0.000 0.893 126 L HN 0.328 nan 8.230 nan 0.000 0.432 127 E N -0.277 119.907 120.200 -0.027 0.000 2.076 127 E HA -0.089 4.260 4.350 -0.000 0.000 0.190 127 E C 1.295 177.923 176.600 0.047 0.000 0.979 127 E CA 0.901 57.304 56.400 0.005 0.000 0.807 127 E CB 0.066 29.768 29.700 0.004 0.000 0.761 127 E HN 0.582 nan 8.360 nan 0.000 0.454 128 N N -0.469 118.280 118.700 0.082 0.000 2.210 128 N HA 0.089 4.829 4.740 -0.000 0.000 0.203 128 N C 0.970 176.560 175.510 0.134 0.000 1.175 128 N CA 0.785 53.899 53.050 0.107 0.000 0.894 128 N CB 1.720 40.287 38.487 0.134 0.000 1.041 128 N HN 0.113 nan 8.380 nan 0.000 0.506 129 G N 1.288 110.172 108.800 0.139 0.000 2.569 129 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.259 129 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.259 129 G C -0.514 174.534 174.900 0.248 0.000 1.263 129 G CA 0.155 45.362 45.100 0.179 0.000 0.928 129 G HN 0.417 nan 8.290 nan 0.000 0.572 130 S N -0.815 115.050 115.700 0.275 0.000 2.733 130 S HA 0.542 5.012 4.470 -0.000 0.000 0.294 130 S C 0.904 175.568 174.600 0.108 0.000 1.149 130 S CA 0.495 58.812 58.200 0.195 0.000 1.034 130 S CB 1.578 64.912 63.200 0.224 0.000 1.015 130 S HN 0.673 nan 8.310 nan 0.000 0.486 131 Q N 2.706 122.544 119.800 0.064 0.000 2.050 131 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 131 Q C 1.658 177.671 176.000 0.021 0.000 0.980 131 Q CA 1.707 57.537 55.803 0.045 0.000 0.840 131 Q CB -0.175 28.580 28.738 0.028 0.000 0.898 131 Q HN 0.915 nan 8.270 nan 0.000 0.424 132 E N 0.624 120.807 120.200 -0.028 0.000 2.097 132 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 132 E C 1.772 178.350 176.600 -0.037 0.000 1.000 132 E CA 1.046 57.413 56.400 -0.055 0.000 0.804 132 E CB 0.232 29.845 29.700 -0.146 0.000 0.740 132 E HN 0.249 nan 8.360 nan 0.000 0.454 133 E N 0.173 120.324 120.200 -0.081 0.000 2.152 133 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 133 E C 2.167 178.800 176.600 0.056 0.000 0.983 133 E CA 0.539 56.872 56.400 -0.113 0.000 0.818 133 E CB -0.096 29.361 29.700 -0.405 0.000 0.758 133 E HN 0.294 nan 8.360 nan 0.000 0.467 134 R N 0.807 121.357 120.500 0.083 0.000 2.061 134 R HA -0.073 4.266 4.340 -0.000 0.000 0.230 134 R C 2.292 178.656 176.300 0.108 0.000 1.140 134 R CA 1.162 57.330 56.100 0.113 0.000 0.940 134 R CB -0.206 30.157 30.300 0.105 0.000 0.839 134 R HN 0.235 nan 8.270 nan 0.000 0.429 135 E N -0.237 120.017 120.200 0.091 0.000 2.118 135 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 135 E C 1.784 178.453 176.600 0.115 0.000 0.992 135 E CA 1.306 57.756 56.400 0.083 0.000 0.804 135 E CB -0.190 29.547 29.700 0.062 0.000 0.741 135 E HN 0.379 nan 8.360 nan 0.000 0.458 136 Y N 1.118 121.425 120.300 0.013 0.000 2.242 136 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 136 Y C 2.297 178.241 175.900 0.073 0.000 1.137 136 Y CA 1.218 59.329 58.100 0.017 0.000 1.181 136 Y CB -0.146 38.243 38.460 -0.119 0.000 0.989 136 Y HN -0.006 nan 8.280 nan 0.000 0.527 137 A N 0.531 123.493 122.820 0.237 0.000 1.940 137 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 137 A C 2.145 179.787 177.584 0.096 0.000 1.176 137 A CA 2.041 54.187 52.037 0.182 0.000 0.631 137 A CB -0.496 18.608 19.000 0.173 0.000 0.814 137 A HN 0.544 nan 8.150 nan 0.000 0.446 138 K N -0.335 120.107 120.400 0.071 0.000 1.973 138 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 138 K C 1.958 178.553 176.600 -0.009 0.000 1.045 138 K CA 1.501 57.808 56.287 0.034 0.000 0.937 138 K CB -0.320 32.197 32.500 0.030 0.000 0.721 138 K HN 0.560 nan 8.250 nan 0.000 0.438 139 E N 0.221 120.402 120.200 -0.033 0.000 2.187 139 E HA -0.219 4.130 4.350 -0.000 0.000 0.199 139 E C 1.474 177.889 176.600 -0.309 0.000 1.004 139 E CA 1.479 57.789 56.400 -0.151 0.000 0.813 139 E CB -0.134 29.465 29.700 -0.168 0.000 0.736 139 E HN 0.465 nan 8.360 nan 0.000 0.468 140 H N -0.778 118.118 119.070 -0.291 0.000 2.652 140 H HA 0.197 4.753 4.556 -0.000 0.000 0.274 140 H C -0.295 174.976 175.328 -0.094 0.000 1.021 140 H CA -0.312 55.594 56.048 -0.236 0.000 1.187 140 H CB 0.364 29.885 29.762 -0.403 0.000 1.505 140 H HN -0.005 nan 8.280 nan 0.000 0.530 141 N N 1.041 119.765 118.700 0.041 0.000 2.642 141 N HA -0.134 4.605 4.740 -0.000 0.000 0.269 141 N C -0.637 174.928 175.510 0.093 0.000 1.073 141 N CA 1.057 54.140 53.050 0.055 0.000 0.748 141 N CB -1.085 37.419 38.487 0.028 0.000 0.894 141 N HN 0.330 nan 8.380 nan 0.000 0.548 142 V N -2.374 117.615 119.914 0.125 0.000 3.001 142 V HA 0.766 4.886 4.120 -0.000 0.000 0.314 142 V C 0.826 177.018 176.094 0.163 0.000 1.099 142 V CA -0.781 61.612 62.300 0.156 0.000 0.989 142 V CB 1.995 33.937 31.823 0.198 0.000 1.040 142 V HN 0.375 nan 8.190 nan 0.000 0.434 143 S N 2.299 118.107 115.700 0.180 0.000 2.573 143 S HA 0.508 4.978 4.470 -0.000 0.000 0.277 143 S C -0.501 174.222 174.600 0.206 0.000 1.346 143 S CA -0.221 58.090 58.200 0.185 0.000 1.034 143 S CB 0.828 64.153 63.200 0.208 0.000 0.879 143 S HN 1.432 nan 8.310 nan 0.000 0.528 144 L N 1.696 123.035 121.223 0.195 0.000 2.385 144 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 144 L C 0.019 177.013 176.870 0.207 0.000 0.990 144 L CA -0.228 54.747 54.840 0.225 0.000 0.821 144 L CB 2.029 44.210 42.059 0.204 0.000 1.279 144 L HN 0.923 nan 8.230 nan 0.000 0.412 145 S N 4.991 120.833 115.700 0.237 0.000 2.564 145 S HA 0.355 4.825 4.470 -0.000 0.000 0.278 145 S C -1.731 172.824 174.600 -0.076 0.000 1.333 145 S CA -0.717 57.515 58.200 0.054 0.000 1.048 145 S CB 0.930 64.066 63.200 -0.107 0.000 0.900 145 S HN 0.662 nan 8.310 nan 0.000 0.505 146 P HA -0.059 nan 4.420 nan 0.000 0.221 146 P C 1.373 178.438 177.300 -0.391 0.000 1.145 146 P CA 0.350 63.389 63.100 -0.101 0.000 0.795 146 P CB 0.072 31.772 31.700 0.001 0.000 0.775 147 L N -1.487 119.251 121.223 -0.809 0.000 2.131 147 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 147 L C 1.478 177.918 176.870 -0.717 0.000 1.092 147 L CA 1.938 56.093 54.840 -1.141 0.000 0.759 147 L CB -1.131 39.912 42.059 -1.694 0.000 0.903 147 L HN -0.121 nan 8.230 nan 0.000 0.435 148 F N -0.635 119.207 119.950 -0.180 0.000 2.797 148 F HA 0.152 4.679 4.527 -0.000 0.000 0.302 148 F C 2.155 177.966 175.800 0.019 0.000 1.130 148 F CA 0.067 58.033 58.000 -0.057 0.000 1.387 148 F CB -0.690 38.308 39.000 -0.004 0.000 1.107 148 F HN 0.182 nan 8.300 nan 0.000 0.577 149 E N 0.323 120.608 120.200 0.142 0.000 2.158 149 E HA 0.236 4.586 4.350 -0.000 0.000 0.191 149 E C 1.364 178.058 176.600 0.156 0.000 0.982 149 E CA 0.543 57.044 56.400 0.168 0.000 0.823 149 E CB -0.101 29.715 29.700 0.193 0.000 0.766 149 E HN 0.320 nan 8.360 nan 0.000 0.468 150 G N -0.934 107.978 108.800 0.187 0.000 2.781 150 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.683 150 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.683 150 G C 0.577 175.526 174.900 0.081 0.000 1.390 150 G CA -0.462 44.729 45.100 0.152 0.000 0.850 150 G HN 0.669 nan 8.290 nan 0.000 0.557 151 G N -1.439 107.359 108.800 -0.002 0.000 2.176 151 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.232 151 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.232 151 G C 0.122 174.856 174.900 -0.277 0.000 0.986 151 G CA 1.139 46.144 45.100 -0.160 0.000 0.643 151 G HN 2.005 nan 8.290 nan 0.000 0.522 152 H N 0.418 119.449 119.070 -0.065 0.000 2.519 152 H HA 0.667 5.223 4.556 -0.000 0.000 0.316 152 H C 0.786 175.966 175.328 -0.246 0.000 1.065 152 H CA -0.399 55.592 56.048 -0.095 0.000 1.264 152 H CB 0.755 30.473 29.762 -0.073 0.000 1.413 152 H HN 0.437 nan 8.280 nan 0.000 0.465 153 R N 3.177 123.620 120.500 -0.095 0.000 2.681 153 R HA 0.142 4.482 4.340 -0.000 0.000 0.277 153 R C -1.073 175.178 176.300 -0.082 0.000 1.563 153 R CA -0.442 55.562 56.100 -0.161 0.000 1.673 153 R CB -0.585 29.669 30.300 -0.077 0.000 1.258 153 R HN 0.524 nan 8.270 nan 0.000 0.650 154 F N -1.294 118.671 119.950 0.024 0.000 2.664 154 F HA 0.365 4.892 4.527 0.000 0.000 0.303 154 F C -0.197 175.574 175.800 -0.048 0.000 1.092 154 F CA -1.178 56.816 58.000 -0.010 0.000 1.305 154 F CB 0.232 39.231 39.000 -0.001 0.000 1.054 154 F HN -0.157 nan 8.300 nan 0.000 0.565 155 V N 2.896 122.816 119.914 0.010 0.000 2.364 155 V HA 0.146 4.265 4.120 -0.000 0.000 0.272 155 V C 0.758 176.813 176.094 -0.064 0.000 1.036 155 V CA -0.452 61.848 62.300 -0.000 0.000 0.880 155 V CB 1.398 33.174 31.823 -0.078 0.000 0.991 155 V HN 0.392 nan 8.190 nan 0.000 0.460 156 L N 5.058 126.228 121.223 -0.089 0.000 2.202 156 L HA 0.283 4.623 4.340 -0.000 0.000 0.205 156 L C 1.017 177.890 176.870 0.005 0.000 1.083 156 L CA 1.385 56.185 54.840 -0.067 0.000 0.790 156 L CB 0.266 42.205 42.059 -0.200 0.000 0.942 156 L HN 0.826 nan 8.230 nan 0.000 0.452 157 S N -2.000 113.683 115.700 -0.028 0.000 2.550 157 S HA 0.704 5.174 4.470 -0.000 0.000 0.270 157 S C -1.157 173.381 174.600 -0.103 0.000 1.145 157 S CA -0.742 57.440 58.200 -0.031 0.000 0.852 157 S CB 1.677 64.963 63.200 0.142 0.000 1.119 157 S HN -0.151 nan 8.310 nan 0.000 0.465 158 V N 1.970 121.740 119.914 -0.239 0.000 2.483 158 V HA 0.650 4.770 4.120 -0.000 0.000 0.297 158 V C -0.540 175.569 176.094 0.025 0.000 1.027 158 V CA -0.324 61.907 62.300 -0.116 0.000 0.855 158 V CB 1.854 33.562 31.823 -0.192 0.000 0.995 158 V HN 1.061 nan 8.190 nan 0.000 0.424 159 T N 3.122 117.762 114.554 0.143 0.000 2.792 159 T HA 0.605 4.954 4.350 -0.000 0.000 0.280 159 T C -0.037 174.877 174.700 0.357 0.000 0.990 159 T CA -0.483 61.768 62.100 0.251 0.000 0.960 159 T CB 1.511 70.505 68.868 0.210 0.000 0.939 159 T HN 0.862 nan 8.240 nan 0.000 0.439 160 T N 1.088 115.930 114.554 0.480 0.000 2.807 160 T HA 0.758 5.108 4.350 -0.000 0.000 0.279 160 T C -0.460 174.514 174.700 0.458 0.000 0.993 160 T CA -0.818 61.561 62.100 0.465 0.000 0.970 160 T CB 0.467 69.675 68.868 0.567 0.000 0.950 160 T HN 0.473 nan 8.240 nan 0.000 0.441 161 I N 2.660 123.454 120.570 0.374 0.000 2.382 161 I HA 0.548 4.718 4.170 -0.000 0.000 0.286 161 I C 0.819 177.048 176.117 0.186 0.000 1.002 161 I CA -1.061 60.444 61.300 0.342 0.000 1.135 161 I CB 1.398 39.607 38.000 0.349 0.000 1.288 161 I HN 1.102 nan 8.210 nan 0.000 0.448 162 A N 3.558 126.471 122.820 0.154 0.000 2.869 162 A HA -0.155 4.165 4.320 -0.000 0.000 0.280 162 A C 0.436 178.037 177.584 0.028 0.000 1.458 162 A CA 0.766 52.853 52.037 0.083 0.000 0.776 162 A CB -2.438 16.569 19.000 0.012 0.000 1.028 162 A HN 0.666 nan 8.150 nan 0.000 0.547 163 T N 2.274 116.807 114.554 -0.036 0.000 2.817 163 T HA 0.506 4.856 4.350 -0.000 0.000 0.293 163 T C -2.050 172.488 174.700 -0.271 0.000 0.964 163 T CA -0.518 61.454 62.100 -0.214 0.000 1.085 163 T CB 1.269 69.850 68.868 -0.478 0.000 0.921 163 T HN 0.368 nan 8.240 nan 0.000 0.502 164 P HA 0.186 nan 4.420 nan 0.000 0.231 164 P C 0.628 177.847 177.300 -0.135 0.000 1.811 164 P CA -0.351 62.693 63.100 -0.094 0.000 1.051 164 P CB 0.030 31.736 31.700 0.010 0.000 1.951 165 H N 0.682 119.706 119.070 -0.076 0.000 2.457 165 H HA -0.056 4.500 4.556 -0.000 0.000 0.297 165 H C 0.490 175.758 175.328 -0.100 0.000 1.092 165 H CA 1.340 57.307 56.048 -0.135 0.000 1.309 165 H CB 0.151 29.741 29.762 -0.287 0.000 1.382 165 H HN 0.458 nan 8.280 nan 0.000 0.535 166 D N -0.353 120.073 120.400 0.043 0.000 2.571 166 D HA 0.259 4.899 4.640 -0.000 0.000 0.239 166 D C 0.994 177.386 176.300 0.153 0.000 1.267 166 D CA 0.496 54.550 54.000 0.089 0.000 0.823 166 D CB 1.390 42.257 40.800 0.113 0.000 1.056 166 D HN 0.361 nan 8.370 nan 0.000 0.494 167 G N 1.124 109.967 108.800 0.073 0.000 2.760 167 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.246 167 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.246 167 G C -0.355 174.621 174.900 0.127 0.000 1.359 167 G CA -0.230 44.909 45.100 0.064 0.000 0.861 167 G HN 0.221 nan 8.290 nan 0.000 0.541 168 T N -1.955 112.647 114.554 0.079 0.000 2.952 168 T HA 0.650 4.999 4.350 -0.000 0.000 0.305 168 T C 1.532 176.250 174.700 0.030 0.000 1.064 168 T CA 1.100 63.260 62.100 0.101 0.000 1.008 168 T CB 1.221 70.112 68.868 0.038 0.000 1.078 168 T HN 2.022 nan 8.240 nan 0.000 0.459 169 T N 2.913 117.526 114.554 0.098 0.000 3.113 169 T HA -0.013 4.337 4.350 -0.000 0.000 0.263 169 T C 1.921 176.591 174.700 -0.050 0.000 1.143 169 T CA 0.544 62.639 62.100 -0.008 0.000 1.090 169 T CB -0.308 68.616 68.868 0.093 0.000 0.922 169 T HN 0.410 nan 8.240 nan 0.000 0.521 170 L N 1.522 122.725 121.223 -0.032 0.000 2.127 170 L HA 0.025 4.365 4.340 -0.000 0.000 0.211 170 L C 2.386 178.926 176.870 -0.550 0.000 1.089 170 L CA 1.225 56.017 54.840 -0.079 0.000 0.757 170 L CB -0.715 41.350 42.059 0.011 0.000 0.899 170 L HN 0.198 nan 8.230 nan 0.000 0.434 171 V N 0.157 119.578 119.914 -0.820 0.000 2.867 171 V HA -0.218 3.902 4.120 -0.000 0.000 0.260 171 V C 1.850 177.445 176.094 -0.832 0.000 1.099 171 V CA 1.552 62.993 62.300 -1.432 0.000 1.122 171 V CB -0.956 30.348 31.823 -0.865 0.000 0.708 171 V HN 0.571 nan 8.190 nan 0.000 0.490 172 N N -0.661 117.726 118.700 -0.522 0.000 2.398 172 N HA 0.129 4.869 4.740 -0.000 0.000 0.188 172 N C 0.708 175.981 175.510 -0.395 0.000 1.122 172 N CA 0.027 52.849 53.050 -0.380 0.000 0.866 172 N CB 0.155 38.355 38.487 -0.478 0.000 0.970 172 N HN 0.443 nan 8.380 nan 0.000 0.462 173 M N 1.042 120.251 119.600 -0.652 0.000 2.248 173 M HA -0.048 4.432 4.480 -0.000 0.000 0.345 173 M C 1.412 177.526 176.300 -0.310 0.000 1.243 173 M CA -0.120 54.642 55.300 -0.896 0.000 1.090 173 M CB 1.075 33.213 32.600 -0.768 0.000 1.683 173 M HN -0.201 nan 8.290 nan 0.000 0.450 174 V N 2.612 122.388 119.914 -0.230 0.000 2.380 174 V HA -0.229 3.890 4.120 -0.000 0.000 0.251 174 V C 1.231 177.320 176.094 -0.009 0.000 1.063 174 V CA 2.269 64.530 62.300 -0.066 0.000 1.055 174 V CB -0.811 30.995 31.823 -0.029 0.000 0.657 174 V HN 0.962 nan 8.190 nan 0.000 0.455 175 D N -1.554 118.834 120.400 -0.020 0.000 2.755 175 D HA 0.021 4.661 4.640 -0.000 0.000 0.257 175 D C 1.251 177.602 176.300 0.086 0.000 1.291 175 D CA -0.535 53.483 54.000 0.030 0.000 0.836 175 D CB -0.196 40.606 40.800 0.005 0.000 1.059 175 D HN 0.317 nan 8.370 nan 0.000 0.486 176 F N 1.850 121.780 119.950 -0.035 0.000 2.126 176 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 176 F C 1.873 177.782 175.800 0.183 0.000 1.096 176 F CA 1.460 59.479 58.000 0.032 0.000 1.255 176 F CB -0.442 38.553 39.000 -0.008 0.000 0.997 176 F HN -0.035 nan 8.300 nan 0.000 0.479 177 T N 0.215 114.840 114.554 0.119 0.000 2.699 177 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 177 T C 1.491 176.142 174.700 -0.082 0.000 1.036 177 T CA 1.883 64.016 62.100 0.056 0.000 1.147 177 T CB -0.353 68.639 68.868 0.208 0.000 0.862 177 T HN 0.319 nan 8.240 nan 0.000 0.446 178 D N 0.107 120.491 120.400 -0.026 0.000 2.213 178 D HA 0.048 4.688 4.640 -0.000 0.000 0.205 178 D C 2.419 178.734 176.300 0.024 0.000 0.961 178 D CA 0.601 54.596 54.000 -0.009 0.000 0.853 178 D CB -0.137 40.662 40.800 -0.001 0.000 0.967 178 D HN 0.096 nan 8.370 nan 0.000 0.496 179 R N 0.143 120.656 120.500 0.022 0.000 2.092 179 R HA -0.016 4.324 4.340 -0.000 0.000 0.231 179 R C 1.981 178.310 176.300 0.047 0.000 1.119 179 R CA 0.435 56.598 56.100 0.105 0.000 0.970 179 R CB -0.886 29.485 30.300 0.117 0.000 0.864 179 R HN 0.150 nan 8.270 nan 0.000 0.440 180 F N -0.343 119.380 119.950 -0.378 0.000 2.095 180 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 180 F C 1.464 176.907 175.800 -0.595 0.000 1.104 180 F CA 1.501 59.148 58.000 -0.587 0.000 1.232 180 F CB -0.236 38.119 39.000 -1.075 0.000 0.987 180 F HN -0.030 nan 8.300 nan 0.000 0.475 181 F N 0.417 120.106 119.950 -0.434 0.000 2.407 181 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 181 F C 2.176 177.739 175.800 -0.394 0.000 1.097 181 F CA 1.051 58.703 58.000 -0.579 0.000 1.422 181 F CB -0.579 38.079 39.000 -0.571 0.000 1.067 181 F HN -0.055 nan 8.300 nan 0.000 0.539 182 D N 0.028 120.364 120.400 -0.107 0.000 2.219 182 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 182 D C 2.264 178.246 176.300 -0.531 0.000 0.970 182 D CA 0.703 54.636 54.000 -0.111 0.000 0.851 182 D CB -0.278 40.602 40.800 0.134 0.000 0.943 182 D HN 0.209 nan 8.370 nan 0.000 0.488 183 L N 1.003 121.808 121.223 -0.695 0.000 2.056 183 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 183 L C 1.998 178.536 176.870 -0.554 0.000 1.078 183 L CA 1.622 55.887 54.840 -0.959 0.000 0.749 183 L CB -0.534 41.212 42.059 -0.521 0.000 0.901 183 L HN -0.147 nan 8.230 nan 0.000 0.433 184 Q N 0.088 119.603 119.800 -0.475 0.000 2.135 184 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 184 Q C 2.323 178.292 176.000 -0.052 0.000 0.981 184 Q CA 1.919 57.593 55.803 -0.215 0.000 0.856 184 Q CB -0.345 28.178 28.738 -0.358 0.000 0.902 184 Q HN 0.590 nan 8.270 nan 0.000 0.425 185 K N 0.111 120.473 120.400 -0.064 0.000 2.155 185 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 185 K C 1.961 178.412 176.600 -0.248 0.000 1.052 185 K CA 0.862 57.114 56.287 -0.058 0.000 0.948 185 K CB 0.012 32.508 32.500 -0.007 0.000 0.728 185 K HN 0.133 nan 8.250 nan 0.000 0.448 186 A N 0.422 123.039 122.820 -0.338 0.000 1.930 186 A HA -0.084 4.235 4.320 -0.000 0.000 0.217 186 A C 2.115 179.559 177.584 -0.234 0.000 1.175 186 A CA 1.355 53.194 52.037 -0.330 0.000 0.627 186 A CB -0.402 18.266 19.000 -0.554 0.000 0.815 186 A HN 0.152 nan 8.150 nan 0.000 0.443 187 V N -0.107 119.685 119.914 -0.203 0.000 2.453 187 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 187 V C 2.483 178.434 176.094 -0.239 0.000 1.048 187 V CA 1.573 63.795 62.300 -0.129 0.000 1.049 187 V CB -0.664 31.155 31.823 -0.005 0.000 0.672 187 V HN 0.552 nan 8.190 nan 0.000 0.457 188 L N -0.234 120.830 121.223 -0.265 0.000 2.083 188 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 188 L C 2.586 179.288 176.870 -0.280 0.000 1.083 188 L CA 1.665 56.311 54.840 -0.324 0.000 0.752 188 L CB -0.454 41.432 42.059 -0.289 0.000 0.899 188 L HN 0.407 nan 8.230 nan 0.000 0.433 189 E N -0.235 119.802 120.200 -0.272 0.000 2.152 189 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 189 E C 2.267 178.739 176.600 -0.214 0.000 0.983 189 E CA 0.897 57.165 56.400 -0.220 0.000 0.818 189 E CB -0.082 29.479 29.700 -0.232 0.000 0.758 189 E HN 0.490 nan 8.360 nan 0.000 0.467 190 A N 1.669 124.344 122.820 -0.241 0.000 1.898 190 A HA -0.056 4.263 4.320 -0.000 0.000 0.216 190 A C 2.395 179.674 177.584 -0.507 0.000 1.181 190 A CA 1.550 53.432 52.037 -0.257 0.000 0.620 190 A CB -0.503 18.398 19.000 -0.165 0.000 0.819 190 A HN 0.275 nan 8.150 nan 0.000 0.442 191 A N -0.124 122.270 122.820 -0.710 0.000 1.898 191 A HA 0.215 4.535 4.320 -0.000 0.000 0.216 191 A C 2.500 179.705 177.584 -0.632 0.000 1.181 191 A CA 1.921 53.237 52.037 -1.202 0.000 0.620 191 A CB -1.011 17.440 19.000 -0.915 0.000 0.819 191 A HN 1.026 nan 8.150 nan 0.000 0.442 192 A N -0.569 122.035 122.820 -0.361 0.000 1.933 192 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 192 A C 2.233 179.729 177.584 -0.148 0.000 1.175 192 A CA 1.836 53.765 52.037 -0.181 0.000 0.628 192 A CB -0.882 18.084 19.000 -0.057 0.000 0.814 192 A HN 0.368 nan 8.150 nan 0.000 0.444 193 V N -0.271 119.543 119.914 -0.166 0.000 2.307 193 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 193 V C 3.057 179.087 176.094 -0.107 0.000 1.045 193 V CA 1.843 64.078 62.300 -0.108 0.000 1.024 193 V CB -1.138 30.628 31.823 -0.094 0.000 0.651 193 V HN 0.614 nan 8.190 nan 0.000 0.449 194 A N -0.581 122.130 122.820 -0.182 0.000 1.978 194 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 194 A C 2.284 179.848 177.584 -0.034 0.000 1.170 194 A CA 2.284 54.261 52.037 -0.099 0.000 0.636 194 A CB -0.441 18.466 19.000 -0.156 0.000 0.810 194 A HN 0.530 nan 8.150 nan 0.000 0.448 195 S N -0.295 115.360 115.700 -0.075 0.000 2.556 195 S HA 0.097 4.567 4.470 -0.000 0.000 0.216 195 S C 0.221 174.810 174.600 -0.017 0.000 0.970 195 S CA -0.137 58.052 58.200 -0.018 0.000 0.912 195 S CB -0.148 63.039 63.200 -0.023 0.000 0.790 195 S HN 0.640 nan 8.310 nan 0.000 0.504 196 N N 1.528 120.211 118.700 -0.028 0.000 2.727 196 N HA -0.162 4.577 4.740 -0.000 0.000 0.251 196 N C -0.476 175.025 175.510 -0.016 0.000 1.040 196 N CA 0.904 53.944 53.050 -0.016 0.000 0.712 196 N CB -1.242 37.243 38.487 -0.003 0.000 0.912 196 N HN 0.538 nan 8.380 nan 0.000 0.545 197 A N 0.139 122.944 122.820 -0.024 0.000 2.556 197 A HA 0.809 5.129 4.320 -0.000 0.000 0.294 197 A C -2.544 175.034 177.584 -0.011 0.000 1.091 197 A CA -1.131 50.895 52.037 -0.019 0.000 0.704 197 A CB 2.001 20.987 19.000 -0.023 0.000 1.300 197 A HN 0.006 nan 8.150 nan 0.000 0.406 198 P HA 0.137 nan 4.420 nan 0.000 0.276 198 P C 0.042 177.337 177.300 -0.009 0.000 1.230 198 P CA -0.013 63.080 63.100 -0.011 0.000 0.776 198 P CB 0.374 32.042 31.700 -0.053 0.000 0.888 199 Y N 1.735 122.017 120.300 -0.030 0.000 2.483 199 Y HA -0.173 4.377 4.550 -0.000 0.000 0.291 199 Y C 1.838 177.777 175.900 0.065 0.000 1.143 199 Y CA 1.706 59.784 58.100 -0.036 0.000 1.289 199 Y CB -1.721 36.697 38.460 -0.070 0.000 0.983 199 Y HN 0.334 nan 8.280 nan 0.000 0.556 200 T N -3.560 110.660 114.554 -0.557 0.000 3.072 200 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 200 T C 1.478 176.112 174.700 -0.110 0.000 1.127 200 T CA 0.988 62.837 62.100 -0.417 0.000 1.107 200 T CB -0.530 68.090 68.868 -0.413 0.000 0.910 200 T HN 0.347 nan 8.240 nan 0.000 0.513 201 S N 0.701 116.368 115.700 -0.055 0.000 2.556 201 S HA 0.180 4.650 4.470 -0.000 0.000 0.216 201 S C 0.468 175.097 174.600 0.049 0.000 0.970 201 S CA -0.335 57.859 58.200 -0.011 0.000 0.912 201 S CB 0.052 63.236 63.200 -0.026 0.000 0.790 201 S HN 0.488 nan 8.310 nan 0.000 0.504 202 E N 1.330 121.602 120.200 0.120 0.000 2.390 202 E HA 0.241 4.590 4.350 -0.000 0.000 0.261 202 E C -0.313 176.436 176.600 0.249 0.000 1.076 202 E CA 0.123 56.596 56.400 0.122 0.000 0.905 202 E CB 0.794 30.516 29.700 0.037 0.000 0.984 202 E HN 0.296 nan 8.360 nan 0.000 0.427 203 I N 3.112 123.775 120.570 0.154 0.000 2.382 203 I HA 0.143 4.312 4.170 -0.000 0.000 0.286 203 I C -0.934 175.335 176.117 0.253 0.000 1.002 203 I CA -0.744 60.682 61.300 0.210 0.000 1.135 203 I CB 0.770 38.843 38.000 0.122 0.000 1.288 203 I HN 0.293 nan 8.210 nan 0.000 0.448 204 Y N 6.082 126.534 120.300 0.253 0.000 2.359 204 Y HA 0.313 4.863 4.550 -0.000 0.000 0.336 204 Y C -1.063 175.052 175.900 0.360 0.000 1.098 204 Y CA -1.819 56.400 58.100 0.199 0.000 1.272 204 Y CB 0.940 39.476 38.460 0.127 0.000 1.112 204 Y HN 0.506 nan 8.280 nan 0.000 0.481 205 D N 4.000 124.650 120.400 0.416 0.000 2.316 205 D HA 0.161 4.801 4.640 -0.000 0.000 0.245 205 D C 0.216 176.650 176.300 0.223 0.000 1.171 205 D CA -0.041 54.156 54.000 0.328 0.000 0.856 205 D CB 0.475 41.438 40.800 0.272 0.000 1.090 205 D HN 0.363 nan 8.370 nan 0.000 0.476 206 F N 2.962 123.035 119.950 0.204 0.000 2.811 206 F HA 0.068 4.595 4.527 -0.000 0.000 0.301 206 F C 1.176 177.134 175.800 0.263 0.000 1.151 206 F CA -0.022 58.096 58.000 0.198 0.000 1.412 206 F CB -0.136 39.004 39.000 0.233 0.000 1.113 206 F HN 0.354 nan 8.300 nan 0.000 0.579 207 K N 0.548 121.180 120.400 0.387 0.000 3.278 207 K HA -0.226 4.093 4.320 -0.000 0.000 0.270 207 K C -0.107 176.707 176.600 0.358 0.000 0.955 207 K CA 0.466 56.956 56.287 0.339 0.000 0.723 207 K CB -2.444 30.249 32.500 0.322 0.000 1.382 207 K HN 0.408 nan 8.250 nan 0.000 0.461 208 L N 0.581 122.031 121.223 0.379 0.000 2.978 208 L HA 0.065 4.405 4.340 -0.000 0.000 0.239 208 L C 0.975 178.038 176.870 0.322 0.000 1.293 208 L CA -0.414 54.663 54.840 0.396 0.000 1.085 208 L CB 0.083 42.401 42.059 0.432 0.000 1.432 208 L HN 0.055 nan 8.230 nan 0.000 0.512 209 D N 0.683 121.235 120.400 0.254 0.000 2.133 209 D HA -0.246 4.394 4.640 -0.000 0.000 0.195 209 D C 2.287 178.674 176.300 0.147 0.000 0.997 209 D CA 1.256 55.377 54.000 0.201 0.000 0.840 209 D CB 0.077 40.992 40.800 0.192 0.000 0.947 209 D HN 0.407 nan 8.370 nan 0.000 0.452 210 Q N -0.262 119.562 119.800 0.039 0.000 2.291 210 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 210 Q C 1.159 177.005 176.000 -0.256 0.000 0.976 210 Q CA 1.116 56.801 55.803 -0.195 0.000 0.875 210 Q CB -0.847 27.448 28.738 -0.739 0.000 0.927 210 Q HN 0.545 nan 8.270 nan 0.000 0.450 211 W N 0.341 121.665 121.300 0.039 0.000 3.220 211 W HA 0.428 5.088 4.660 -0.000 0.000 0.328 211 W C 0.947 177.526 176.519 0.099 0.000 1.205 211 W CA 0.055 57.446 57.345 0.077 0.000 1.773 211 W CB 0.561 30.060 29.460 0.065 0.000 1.086 211 W HN 0.347 nan 8.180 nan 0.000 0.622 212 G N 1.263 110.231 108.800 0.280 0.000 2.198 212 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 212 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 212 G C -0.572 174.465 174.900 0.229 0.000 1.025 212 G CA -0.270 44.962 45.100 0.219 0.000 0.769 212 G HN 0.048 nan 8.290 nan 0.000 0.507 213 L N 0.100 121.491 121.223 0.281 0.000 2.296 213 L HA 0.798 5.138 4.340 -0.000 0.000 0.286 213 L C 0.614 177.670 176.870 0.310 0.000 1.023 213 L CA -0.577 54.435 54.840 0.287 0.000 0.812 213 L CB 1.508 43.739 42.059 0.286 0.000 1.223 213 L HN 0.348 nan 8.230 nan 0.000 0.421 214 R N 2.400 123.058 120.500 0.264 0.000 2.604 214 R HA 0.414 4.754 4.340 -0.000 0.000 0.270 214 R C -0.750 175.451 176.300 -0.164 0.000 1.052 214 R CA -1.030 55.134 56.100 0.108 0.000 0.902 214 R CB 2.167 32.507 30.300 0.067 0.000 1.233 214 R HN 0.400 nan 8.270 nan 0.000 0.455 215 R N 1.980 122.093 120.500 -0.644 0.000 2.489 215 R HA 0.034 4.374 4.340 -0.000 0.000 0.287 215 R C -0.246 175.832 176.300 -0.369 0.000 1.053 215 R CA 0.165 55.735 56.100 -0.883 0.000 1.036 215 R CB 0.648 30.351 30.300 -0.994 0.000 0.966 215 R HN 0.462 nan 8.270 nan 0.000 0.432 216 E N 4.249 124.294 120.200 -0.257 0.000 2.349 216 E HA 0.205 4.555 4.350 -0.000 0.000 0.265 216 E C -2.165 174.321 176.600 -0.189 0.000 1.064 216 E CA -2.151 54.151 56.400 -0.164 0.000 0.886 216 E CB 0.388 30.020 29.700 -0.113 0.000 1.036 216 E HN 0.371 nan 8.360 nan 0.000 0.413 217 P HA 0.004 nan 4.420 nan 0.000 0.264 217 P C 0.751 177.957 177.300 -0.157 0.000 1.183 217 P CA 1.139 64.156 63.100 -0.138 0.000 0.763 217 P CB 0.399 32.041 31.700 -0.097 0.000 0.807 218 G N 1.847 110.545 108.800 -0.170 0.000 2.304 218 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.252 218 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.252 218 G C 0.335 175.104 174.900 -0.217 0.000 1.014 218 G CA 0.125 45.121 45.100 -0.173 0.000 0.619 218 G HN 0.646 nan 8.290 nan 0.000 0.525 219 E N 1.866 121.913 120.200 -0.254 0.000 2.366 219 E HA 0.449 4.799 4.350 -0.000 0.000 0.266 219 E C 1.117 177.535 176.600 -0.303 0.000 1.015 219 E CA 0.287 56.511 56.400 -0.293 0.000 0.906 219 E CB 0.307 29.843 29.700 -0.275 0.000 0.979 219 E HN 0.567 nan 8.360 nan 0.000 0.443 220 S N 3.313 118.877 115.700 -0.225 0.000 2.614 220 S HA 0.116 4.586 4.470 -0.000 0.000 0.265 220 S C 0.822 175.295 174.600 -0.211 0.000 1.303 220 S CA -0.600 57.474 58.200 -0.211 0.000 1.000 220 S CB 0.496 63.649 63.200 -0.079 0.000 0.935 220 S HN 0.563 nan 8.310 nan 0.000 0.551 221 F N 1.000 120.848 119.950 -0.170 0.000 2.134 221 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 221 F C 2.066 177.467 175.800 -0.665 0.000 1.097 221 F CA 1.729 59.461 58.000 -0.447 0.000 1.264 221 F CB -0.728 37.987 39.000 -0.475 0.000 1.001 221 F HN 0.547 nan 8.300 nan 0.000 0.479 222 D N -1.302 119.023 120.400 -0.124 0.000 2.116 222 D HA -0.262 4.378 4.640 -0.000 0.000 0.193 222 D C 2.127 178.396 176.300 -0.051 0.000 0.998 222 D CA 1.716 55.673 54.000 -0.070 0.000 0.836 222 D CB -0.560 40.274 40.800 0.057 0.000 0.951 222 D HN 0.294 nan 8.370 nan 0.000 0.449 223 H N -0.955 118.060 119.070 -0.091 0.000 2.395 223 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 223 H C 1.881 177.188 175.328 -0.035 0.000 1.070 223 H CA 1.072 57.081 56.048 -0.065 0.000 1.356 223 H CB -0.198 29.528 29.762 -0.061 0.000 1.401 223 H HN 0.220 nan 8.280 nan 0.000 0.524 224 Y N 0.826 121.092 120.300 -0.055 0.000 2.200 224 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 224 Y C 2.035 177.889 175.900 -0.077 0.000 1.137 224 Y CA 1.200 59.256 58.100 -0.073 0.000 1.163 224 Y CB -0.800 37.581 38.460 -0.132 0.000 0.988 224 Y HN 0.033 nan 8.280 nan 0.000 0.518 225 F N 0.884 120.660 119.950 -0.291 0.000 2.171 225 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 225 F C 2.351 177.646 175.800 -0.842 0.000 1.090 225 F CA 1.277 58.865 58.000 -0.686 0.000 1.293 225 F CB -1.087 37.649 39.000 -0.439 0.000 1.013 225 F HN 0.107 nan 8.300 nan 0.000 0.486 226 E N 0.222 120.214 120.200 -0.347 0.000 2.110 226 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 226 E C 2.369 178.733 176.600 -0.392 0.000 0.988 226 E CA 0.788 56.954 56.400 -0.390 0.000 0.804 226 E CB -0.317 29.181 29.700 -0.336 0.000 0.745 226 E HN 0.416 nan 8.360 nan 0.000 0.458 227 R N -0.088 120.202 120.500 -0.349 0.000 2.073 227 R HA -0.054 4.285 4.340 -0.000 0.000 0.229 227 R C 2.331 178.448 176.300 -0.304 0.000 1.120 227 R CA 0.552 56.500 56.100 -0.254 0.000 0.967 227 R CB -0.200 30.033 30.300 -0.112 0.000 0.862 227 R HN 0.055 nan 8.270 nan 0.000 0.436 228 L N 1.462 122.404 121.223 -0.468 0.000 2.046 228 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 228 L C 1.901 178.525 176.870 -0.410 0.000 1.077 228 L CA 1.763 56.324 54.840 -0.465 0.000 0.747 228 L CB -0.531 41.162 42.059 -0.611 0.000 0.896 228 L HN 0.047 nan 8.230 nan 0.000 0.432 229 K N -0.581 119.411 120.400 -0.678 0.000 2.160 229 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 229 K C 1.749 178.252 176.600 -0.161 0.000 1.047 229 K CA 1.307 57.242 56.287 -0.587 0.000 0.930 229 K CB -0.164 31.948 32.500 -0.647 0.000 0.720 229 K HN 0.323 nan 8.250 nan 0.000 0.450 230 R N 0.672 121.074 120.500 -0.164 0.000 2.393 230 R HA 0.067 4.407 4.340 -0.000 0.000 0.244 230 R C 0.481 176.744 176.300 -0.062 0.000 0.920 230 R CA -0.079 55.975 56.100 -0.076 0.000 1.076 230 R CB 0.590 30.833 30.300 -0.096 0.000 1.119 230 R HN 0.093 nan 8.270 nan 0.000 0.524 231 S N -0.126 115.525 115.700 -0.082 0.000 2.713 231 S HA 0.337 4.806 4.470 -0.000 0.000 0.283 231 S C -2.011 172.480 174.600 -0.182 0.000 1.161 231 S CA -1.438 56.690 58.200 -0.120 0.000 0.999 231 S CB 1.784 64.895 63.200 -0.149 0.000 1.039 231 S HN -0.275 nan 8.310 nan 0.000 0.548 232 P HA -0.045 nan 4.420 nan 0.000 0.219 232 P C 1.446 178.309 177.300 -0.729 0.000 1.146 232 P CA 0.450 63.211 63.100 -0.565 0.000 0.808 232 P CB -0.040 31.156 31.700 -0.839 0.000 0.779 233 V N -1.754 117.712 119.914 -0.747 0.000 3.078 233 V HA -0.101 4.019 4.120 -0.000 0.000 0.265 233 V C 1.245 177.315 176.094 -0.041 0.000 1.122 233 V CA 1.371 63.395 62.300 -0.460 0.000 1.141 233 V CB -0.738 30.924 31.823 -0.270 0.000 0.735 233 V HN 0.326 nan 8.190 nan 0.000 0.498 234 W N -0.401 120.756 121.300 -0.238 0.000 2.942 234 W HA 0.065 4.724 4.660 -0.000 0.000 0.260 234 W C 1.886 178.333 176.519 -0.119 0.000 1.101 234 W CA 0.849 58.116 57.345 -0.131 0.000 1.436 234 W CB 0.463 29.881 29.460 -0.071 0.000 0.883 234 W HN 0.432 nan 8.180 nan 0.000 0.646 235 T N -1.640 112.849 114.554 -0.107 0.000 3.040 235 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 235 T C 0.976 175.579 174.700 -0.162 0.000 1.058 235 T CA 0.567 62.586 62.100 -0.135 0.000 0.988 235 T CB 0.016 68.849 68.868 -0.058 0.000 0.993 235 T HN -0.020 nan 8.240 nan 0.000 0.519 236 S N 1.240 116.830 115.700 -0.184 0.000 2.730 236 S HA 0.424 4.894 4.470 -0.000 0.000 0.284 236 S C 1.379 175.885 174.600 -0.157 0.000 1.153 236 S CA 0.042 58.165 58.200 -0.129 0.000 0.995 236 S CB 1.276 64.442 63.200 -0.056 0.000 1.058 236 S HN 0.343 nan 8.310 nan 0.000 0.552 237 T N -2.845 111.611 114.554 -0.162 0.000 3.067 237 T HA 0.076 4.426 4.350 -0.000 0.000 0.261 237 T C 0.449 175.081 174.700 -0.115 0.000 1.110 237 T CA 0.812 62.718 62.100 -0.324 0.000 1.113 237 T CB -0.629 67.931 68.868 -0.512 0.000 0.917 237 T HN 0.621 nan 8.240 nan 0.000 0.499 238 D N 3.021 123.376 120.400 -0.075 0.000 2.845 238 D HA 0.215 4.855 4.640 -0.000 0.000 0.235 238 D C -0.010 176.364 176.300 0.123 0.000 1.158 238 D CA -0.060 53.896 54.000 -0.074 0.000 0.990 238 D CB -0.485 40.114 40.800 -0.334 0.000 1.094 238 D HN 0.612 nan 8.370 nan 0.000 0.486 239 T N -3.750 110.869 114.554 0.110 0.000 2.864 239 T HA 0.610 4.960 4.350 -0.000 0.000 0.299 239 T C 1.128 175.889 174.700 0.102 0.000 1.166 239 T CA -0.425 61.728 62.100 0.088 0.000 1.007 239 T CB 1.375 70.202 68.868 -0.067 0.000 1.219 239 T HN -0.137 nan 8.240 nan 0.000 0.506 240 A N 0.878 123.757 122.820 0.098 0.000 1.930 240 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 240 A C 2.342 179.895 177.584 -0.051 0.000 1.175 240 A CA 1.726 53.823 52.037 0.099 0.000 0.627 240 A CB -0.879 18.236 19.000 0.192 0.000 0.815 240 A HN 0.957 nan 8.150 nan 0.000 0.443 241 R N -1.762 118.602 120.500 -0.226 0.000 2.096 241 R HA -0.253 4.087 4.340 -0.000 0.000 0.240 241 R C 2.050 178.209 176.300 -0.236 0.000 1.139 241 R CA 2.349 58.185 56.100 -0.440 0.000 0.952 241 R CB -0.593 29.117 30.300 -0.984 0.000 0.854 241 R HN 0.582 nan 8.270 nan 0.000 0.436 242 Y N 1.631 121.784 120.300 -0.245 0.000 2.200 242 Y HA -0.137 4.413 4.550 -0.000 0.000 0.290 242 Y C 1.623 177.475 175.900 -0.078 0.000 1.137 242 Y CA 1.861 59.867 58.100 -0.156 0.000 1.163 242 Y CB -0.246 38.150 38.460 -0.107 0.000 0.988 242 Y HN 0.161 nan 8.280 nan 0.000 0.518 243 D N 0.087 120.412 120.400 -0.125 0.000 2.264 243 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 243 D C 2.167 178.384 176.300 -0.138 0.000 0.966 243 D CA 1.022 54.937 54.000 -0.141 0.000 0.864 243 D CB -0.226 40.605 40.800 0.053 0.000 0.933 243 D HN 0.405 nan 8.370 nan 0.000 0.499 244 L N 0.617 121.764 121.223 -0.127 0.000 2.240 244 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 244 L C 1.212 177.987 176.870 -0.159 0.000 1.106 244 L CA 0.129 54.908 54.840 -0.101 0.000 0.793 244 L CB -0.210 41.783 42.059 -0.110 0.000 0.927 244 L HN -0.001 nan 8.230 nan 0.000 0.446 245 S N -1.232 114.322 115.700 -0.244 0.000 2.584 245 S HA 0.060 4.530 4.470 -0.000 0.000 0.270 245 S C 1.315 175.803 174.600 -0.186 0.000 1.346 245 S CA -0.713 57.343 58.200 -0.241 0.000 1.018 245 S CB 1.627 64.668 63.200 -0.266 0.000 0.899 245 S HN -0.037 nan 8.310 nan 0.000 0.542 246 V N 2.596 122.433 119.914 -0.129 0.000 2.287 246 V HA -0.086 4.034 4.120 -0.000 0.000 0.248 246 V C -0.293 175.743 176.094 -0.096 0.000 1.053 246 V CA 2.024 64.280 62.300 -0.074 0.000 1.027 246 V CB -1.701 30.056 31.823 -0.110 0.000 0.646 246 V HN 0.845 nan 8.190 nan 0.000 0.447 247 P HA -0.040 nan 4.420 nan 0.000 0.222 247 P C 1.703 178.888 177.300 -0.190 0.000 1.153 247 P CA 1.758 64.799 63.100 -0.099 0.000 0.798 247 P CB -0.148 31.526 31.700 -0.044 0.000 0.796 248 G N 0.743 109.273 108.800 -0.450 0.000 2.394 248 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.215 248 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.215 248 G C 1.803 176.508 174.900 -0.325 0.000 1.165 248 G CA 0.873 45.482 45.100 -0.818 0.000 0.784 248 G HN 0.327 nan 8.290 nan 0.000 0.535 249 A N 0.629 123.329 122.820 -0.200 0.000 1.930 249 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 249 A C 2.112 179.675 177.584 -0.035 0.000 1.175 249 A CA 1.949 53.938 52.037 -0.080 0.000 0.627 249 A CB -0.386 18.592 19.000 -0.037 0.000 0.815 249 A HN 0.464 nan 8.150 nan 0.000 0.443 250 E N -0.751 119.432 120.200 -0.030 0.000 2.072 250 E HA -0.141 4.208 4.350 -0.000 0.000 0.191 250 E C 1.884 178.508 176.600 0.041 0.000 0.985 250 E CA 1.528 57.932 56.400 0.007 0.000 0.801 250 E CB -0.101 29.605 29.700 0.009 0.000 0.750 250 E HN 0.541 nan 8.360 nan 0.000 0.452 251 T N 2.029 116.616 114.554 0.055 0.000 2.788 251 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 251 T C 1.633 176.463 174.700 0.216 0.000 1.044 251 T CA 0.731 62.922 62.100 0.152 0.000 1.139 251 T CB -0.146 68.843 68.868 0.201 0.000 0.867 251 T HN 0.136 nan 8.240 nan 0.000 0.454 252 L N 2.138 123.433 121.223 0.120 0.000 2.017 252 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 252 L C 1.738 178.535 176.870 -0.123 0.000 1.073 252 L CA 1.855 56.714 54.840 0.033 0.000 0.745 252 L CB -1.373 40.686 42.059 -0.001 0.000 0.894 252 L HN 0.172 nan 8.230 nan 0.000 0.432 253 N N 0.380 119.054 118.700 -0.044 0.000 2.364 253 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 253 N C 1.825 177.332 175.510 -0.005 0.000 1.022 253 N CA 0.788 53.806 53.050 -0.054 0.000 0.883 253 N CB -0.252 38.215 38.487 -0.033 0.000 0.965 253 N HN 0.409 nan 8.380 nan 0.000 0.438 254 R N -0.110 120.440 120.500 0.082 0.000 2.115 254 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 254 R C 1.820 178.263 176.300 0.238 0.000 1.111 254 R CA 1.308 57.500 56.100 0.153 0.000 0.976 254 R CB -0.104 30.312 30.300 0.193 0.000 0.870 254 R HN 0.521 nan 8.270 nan 0.000 0.445 255 W N -1.541 119.809 121.300 0.082 0.000 2.873 255 W HA 0.297 4.957 4.660 -0.000 0.000 0.282 255 W C -0.455 176.127 176.519 0.104 0.000 1.118 255 W CA -0.160 57.241 57.345 0.093 0.000 1.480 255 W CB 0.089 29.616 29.460 0.111 0.000 0.954 255 W HN -0.318 nan 8.180 nan 0.000 0.591 256 V N 4.594 124.204 119.914 -0.506 0.000 2.338 256 V HA 0.154 4.274 4.120 -0.000 0.000 0.255 256 V C 0.069 176.071 176.094 -0.153 0.000 1.082 256 V CA 0.125 62.137 62.300 -0.480 0.000 0.951 256 V CB -0.398 31.032 31.823 -0.656 0.000 1.102 256 V HN -0.039 nan 8.190 nan 0.000 0.489 257 K N 2.984 123.358 120.400 -0.044 0.000 2.166 257 K HA 0.807 5.127 4.320 -0.000 0.000 0.245 257 K C 0.081 176.662 176.600 -0.031 0.000 0.967 257 K CA -0.702 55.577 56.287 -0.013 0.000 0.863 257 K CB 1.840 34.354 32.500 0.023 0.000 1.107 257 K HN 0.582 nan 8.250 nan 0.000 0.436 258 A N 1.377 124.133 122.820 -0.107 0.000 2.492 258 A HA 0.097 4.417 4.320 -0.000 0.000 0.254 258 A C 0.219 177.766 177.584 -0.062 0.000 1.091 258 A CA -0.012 51.834 52.037 -0.318 0.000 0.768 258 A CB 0.197 18.846 19.000 -0.584 0.000 1.028 258 A HN 0.575 nan 8.150 nan 0.000 0.498 259 S N 3.628 119.405 115.700 0.128 0.000 2.548 259 S HA 0.373 4.843 4.470 -0.000 0.000 0.277 259 S C -1.098 173.543 174.600 0.068 0.000 1.315 259 S CA -1.117 57.142 58.200 0.099 0.000 1.050 259 S CB 0.647 63.904 63.200 0.094 0.000 0.918 259 S HN 0.583 nan 8.310 nan 0.000 0.497 260 P HA 0.018 nan 4.420 nan 0.000 0.237 260 P C 0.194 177.445 177.300 -0.082 0.000 1.178 260 P CA 0.591 63.667 63.100 -0.040 0.000 0.766 260 P CB 0.045 31.725 31.700 -0.034 0.000 0.876 261 N N -0.225 118.435 118.700 -0.067 0.000 2.299 261 N HA 0.017 4.757 4.740 -0.000 0.000 0.187 261 N C 0.887 176.314 175.510 -0.140 0.000 1.099 261 N CA 0.590 53.583 53.050 -0.095 0.000 0.867 261 N CB 0.345 38.797 38.487 -0.057 0.000 0.974 261 N HN 0.266 nan 8.380 nan 0.000 0.477 262 T N -1.419 113.038 114.554 -0.163 0.000 2.893 262 T HA 0.453 4.803 4.350 -0.000 0.000 0.291 262 T C -0.975 173.512 174.700 -0.355 0.000 1.028 262 T CA -0.630 61.324 62.100 -0.242 0.000 0.995 262 T CB 1.243 69.910 68.868 -0.334 0.000 1.051 262 T HN -0.096 nan 8.240 nan 0.000 0.470 263 Y N 1.863 121.985 120.300 -0.298 0.000 2.304 263 Y HA 0.508 5.058 4.550 -0.000 0.000 0.328 263 Y C -0.347 175.270 175.900 -0.472 0.000 1.123 263 Y CA -0.533 57.424 58.100 -0.237 0.000 1.218 263 Y CB 0.643 39.032 38.460 -0.118 0.000 1.207 263 Y HN 0.581 nan 8.280 nan 0.000 0.495 264 Y N 3.173 123.335 120.300 -0.230 0.000 2.341 264 Y HA 0.576 5.126 4.550 -0.000 0.000 0.338 264 Y C -1.021 174.737 175.900 -0.237 0.000 0.965 264 Y CA -0.973 56.832 58.100 -0.492 0.000 1.108 264 Y CB 1.170 38.776 38.460 -1.423 0.000 1.180 264 Y HN 0.352 nan 8.280 nan 0.000 0.458 265 L N 3.090 124.352 121.223 0.065 0.000 2.362 265 L HA 0.736 5.076 4.340 -0.000 0.000 0.271 265 L C -0.371 176.666 176.870 0.279 0.000 1.002 265 L CA -0.505 54.400 54.840 0.108 0.000 0.818 265 L CB 2.255 44.336 42.059 0.036 0.000 1.298 265 L HN 0.642 nan 8.230 nan 0.000 0.420 266 S N 1.076 116.890 115.700 0.190 0.000 2.538 266 S HA 0.815 5.284 4.470 -0.000 0.000 0.288 266 S C -1.077 173.516 174.600 -0.012 0.000 1.108 266 S CA -0.615 57.755 58.200 0.282 0.000 0.971 266 S CB 1.094 64.511 63.200 0.363 0.000 1.041 266 S HN 0.221 nan 8.310 nan 0.000 0.483 267 F N 1.403 121.489 119.950 0.226 0.000 2.467 267 F HA 0.603 5.129 4.527 -0.000 0.000 0.336 267 F C 0.645 176.555 175.800 0.184 0.000 1.123 267 F CA -0.361 57.765 58.000 0.209 0.000 0.964 267 F CB 2.403 41.507 39.000 0.173 0.000 1.136 267 F HN 0.617 nan 8.300 nan 0.000 0.447 268 S N 0.979 116.882 115.700 0.337 0.000 2.608 268 S HA 0.759 5.229 4.470 -0.000 0.000 0.291 268 S C -0.240 174.500 174.600 0.234 0.000 1.146 268 S CA -0.722 57.609 58.200 0.218 0.000 1.043 268 S CB 1.617 64.893 63.200 0.126 0.000 1.037 268 S HN 0.669 nan 8.310 nan 0.000 0.520 269 T N -0.527 114.110 114.554 0.139 0.000 2.906 269 T HA 0.773 5.123 4.350 -0.000 0.000 0.295 269 T C -1.123 173.614 174.700 0.062 0.000 1.061 269 T CA -0.827 61.333 62.100 0.100 0.000 1.000 269 T CB 2.044 70.946 68.868 0.056 0.000 1.103 269 T HN 0.573 nan 8.240 nan 0.000 0.486 270 E N -0.091 120.137 120.200 0.048 0.000 2.363 270 E HA 0.549 4.898 4.350 -0.000 0.000 0.281 270 E C -1.319 175.310 176.600 0.048 0.000 0.953 270 E CA -0.709 55.712 56.400 0.036 0.000 0.778 270 E CB 1.950 31.666 29.700 0.027 0.000 1.220 270 E HN 0.592 nan 8.360 nan 0.000 0.431 271 R N 1.558 122.095 120.500 0.062 0.000 2.522 271 R HA 0.211 4.551 4.340 -0.000 0.000 0.373 271 R C -1.537 174.834 176.300 0.118 0.000 1.062 271 R CA 0.221 56.371 56.100 0.083 0.000 1.167 271 R CB 0.591 30.930 30.300 0.065 0.000 1.378 271 R HN 0.503 nan 8.270 nan 0.000 0.662 272 T N -2.354 112.287 114.554 0.146 0.000 2.903 272 T HA 0.557 4.906 4.350 -0.000 0.000 0.299 272 T C -0.705 174.175 174.700 0.299 0.000 1.093 272 T CA -0.775 61.433 62.100 0.179 0.000 1.002 272 T CB 1.435 70.393 68.868 0.150 0.000 1.127 272 T HN 0.159 nan 8.240 nan 0.000 0.488 273 Y N -0.232 120.213 120.300 0.242 0.000 2.549 273 Y HA 0.802 5.352 4.550 -0.000 0.000 0.339 273 Y C 0.035 175.930 175.900 -0.009 0.000 1.053 273 Y CA -1.670 56.519 58.100 0.147 0.000 1.105 273 Y CB 1.319 39.825 38.460 0.078 0.000 1.258 273 Y HN 0.917 nan 8.280 nan 0.000 0.478 274 R N 1.229 121.672 120.500 -0.095 0.000 2.349 274 R HA 0.555 4.894 4.340 -0.000 0.000 0.299 274 R C -0.110 176.167 176.300 -0.038 0.000 1.027 274 R CA -0.554 55.212 56.100 -0.556 0.000 0.958 274 R CB 0.790 30.713 30.300 -0.629 0.000 1.047 274 R HN 1.130 nan 8.270 nan 0.000 0.468 275 G N 2.034 110.841 108.800 0.012 0.000 2.355 275 G HA2 0.333 4.293 3.960 -0.000 0.000 0.276 275 G HA3 0.333 4.293 3.960 -0.000 0.000 0.276 275 G C 0.786 175.698 174.900 0.020 0.000 1.198 275 G CA -0.014 45.157 45.100 0.118 0.000 0.876 275 G HN 0.862 nan 8.290 nan 0.000 0.478 276 A N 3.029 125.854 122.820 0.007 0.000 1.873 276 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 276 A C 2.307 179.887 177.584 -0.005 0.000 1.193 276 A CA 1.291 53.323 52.037 -0.008 0.000 0.629 276 A CB -0.439 18.553 19.000 -0.013 0.000 0.826 276 A HN 0.607 nan 8.150 nan 0.000 0.447 277 L N -1.880 119.344 121.223 0.001 0.000 2.034 277 L HA -0.087 4.253 4.340 -0.000 0.000 0.203 277 L C 2.927 179.806 176.870 0.014 0.000 1.074 277 L CA 1.715 56.558 54.840 0.004 0.000 0.748 277 L CB -0.725 41.336 42.059 0.003 0.000 0.905 277 L HN 0.501 nan 8.230 nan 0.000 0.439 278 T N -1.127 113.449 114.554 0.037 0.000 2.746 278 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 278 T C 1.435 176.148 174.700 0.021 0.000 1.039 278 T CA 1.739 63.868 62.100 0.050 0.000 1.142 278 T CB -0.264 68.678 68.868 0.124 0.000 0.866 278 T HN 0.674 nan 8.240 nan 0.000 0.444 279 G N 0.889 109.693 108.800 0.008 0.000 2.199 279 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 279 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 279 G C 0.179 175.040 174.900 -0.065 0.000 0.982 279 G CA 0.269 45.347 45.100 -0.036 0.000 0.632 279 G HN 0.606 nan 8.290 nan 0.000 0.529 280 N N -0.390 118.278 118.700 -0.054 0.000 2.379 280 N HA 0.594 5.334 4.740 -0.000 0.000 0.260 280 N C -0.453 174.848 175.510 -0.347 0.000 1.254 280 N CA 0.040 52.999 53.050 -0.152 0.000 0.958 280 N CB 0.248 38.570 38.487 -0.274 0.000 1.208 280 N HN 0.240 nan 8.380 nan 0.000 0.532 281 Y N -0.392 119.630 120.300 -0.462 0.000 2.429 281 Y HA 0.401 4.950 4.550 -0.000 0.000 0.342 281 Y C -0.656 174.786 175.900 -0.764 0.000 1.004 281 Y CA -0.566 57.283 58.100 -0.417 0.000 1.075 281 Y CB 1.134 39.463 38.460 -0.217 0.000 1.214 281 Y HN 0.350 nan 8.280 nan 0.000 0.455 282 Y N 2.064 122.105 120.300 -0.433 0.000 2.536 282 Y HA 0.489 5.039 4.550 -0.000 0.000 0.347 282 Y C -2.548 173.115 175.900 -0.394 0.000 1.000 282 Y CA -3.425 54.373 58.100 -0.504 0.000 1.051 282 Y CB 1.211 39.187 38.460 -0.806 0.000 1.259 282 Y HN 0.393 nan 8.280 nan 0.000 0.468 283 P HA 0.092 nan 4.420 nan 0.000 0.271 283 P C -0.629 176.805 177.300 0.223 0.000 1.220 283 P CA -0.052 63.108 63.100 0.100 0.000 0.768 283 P CB 0.616 32.375 31.700 0.098 0.000 0.848 284 E N 1.598 121.942 120.200 0.239 0.000 2.369 284 E HA 0.190 4.540 4.350 -0.000 0.000 0.255 284 E C 0.179 176.886 176.600 0.179 0.000 1.172 284 E CA -0.920 55.650 56.400 0.283 0.000 0.932 284 E CB 0.560 30.391 29.700 0.219 0.000 1.040 284 E HN 0.417 nan 8.360 nan 0.000 0.454 285 L N 0.670 121.976 121.223 0.138 0.000 2.453 285 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 285 L C 0.939 177.859 176.870 0.083 0.000 1.182 285 L CA 1.078 55.974 54.840 0.094 0.000 0.858 285 L CB -0.028 42.068 42.059 0.062 0.000 1.120 285 L HN 0.898 nan 8.230 nan 0.000 0.474 286 G N 3.664 112.509 108.800 0.075 0.000 2.254 286 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.225 286 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.225 286 G C 0.354 175.295 174.900 0.070 0.000 1.003 286 G CA 0.161 45.302 45.100 0.068 0.000 0.622 286 G HN 0.637 nan 8.290 nan 0.000 0.507 287 M N 2.543 122.191 119.600 0.079 0.000 2.251 287 M HA 0.304 4.784 4.480 -0.000 0.000 0.343 287 M C 1.028 177.377 176.300 0.081 0.000 1.245 287 M CA 0.254 55.601 55.300 0.079 0.000 1.061 287 M CB 0.079 32.732 32.600 0.088 0.000 1.723 287 M HN 0.584 nan 8.290 nan 0.000 0.449 288 N N 4.464 123.216 118.700 0.086 0.000 2.294 288 N HA 0.025 4.764 4.740 -0.000 0.000 0.248 288 N C 0.620 176.196 175.510 0.111 0.000 1.242 288 N CA 0.523 53.632 53.050 0.098 0.000 0.848 288 N CB 0.610 39.164 38.487 0.112 0.000 1.084 288 N HN 0.721 nan 8.380 nan 0.000 0.457 289 A N 2.674 125.559 122.820 0.108 0.000 1.883 289 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 289 A C 1.844 179.497 177.584 0.116 0.000 1.186 289 A CA 1.377 53.475 52.037 0.101 0.000 0.624 289 A CB -1.155 17.900 19.000 0.091 0.000 0.822 289 A HN 0.806 nan 8.150 nan 0.000 0.444 290 F N 1.262 121.230 119.950 0.031 0.000 2.095 290 F HA -0.193 4.333 4.527 -0.000 0.000 0.298 290 F C 2.664 178.491 175.800 0.046 0.000 1.104 290 F CA 2.005 60.023 58.000 0.030 0.000 1.232 290 F CB -0.452 38.561 39.000 0.021 0.000 0.987 290 F HN 0.206 nan 8.300 nan 0.000 0.475 291 S N 0.314 116.089 115.700 0.125 0.000 2.356 291 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 291 S C 2.316 176.904 174.600 -0.019 0.000 1.032 291 S CA 1.100 59.329 58.200 0.049 0.000 1.005 291 S CB -0.962 62.322 63.200 0.139 0.000 0.867 291 S HN 0.540 nan 8.310 nan 0.000 0.449 292 A N 1.113 123.944 122.820 0.020 0.000 1.908 292 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 292 A C 2.046 179.624 177.584 -0.008 0.000 1.181 292 A CA 1.450 53.503 52.037 0.026 0.000 0.627 292 A CB -0.627 18.405 19.000 0.054 0.000 0.818 292 A HN 0.528 nan 8.150 nan 0.000 0.445 293 I N -1.393 119.139 120.570 -0.062 0.000 2.494 293 I HA -0.074 4.096 4.170 -0.000 0.000 0.250 293 I C 2.010 178.040 176.117 -0.145 0.000 1.112 293 I CA 0.671 61.923 61.300 -0.080 0.000 1.438 293 I CB 0.025 37.979 38.000 -0.077 0.000 1.111 293 I HN 0.135 nan 8.210 nan 0.000 0.431 294 V N -0.602 119.125 119.914 -0.312 0.000 2.795 294 V HA -0.086 4.034 4.120 -0.000 0.000 0.243 294 V C 2.036 178.005 176.094 -0.208 0.000 1.069 294 V CA 0.994 63.075 62.300 -0.365 0.000 1.089 294 V CB 0.216 31.533 31.823 -0.843 0.000 0.756 294 V HN 0.476 nan 8.190 nan 0.000 0.471 295 C N 0.159 119.360 119.300 -0.165 0.000 2.480 295 C HA 0.382 4.842 4.460 -0.000 0.000 0.304 295 C C 3.059 178.092 174.990 0.072 0.000 1.399 295 C CA 0.296 59.314 59.018 -0.000 0.000 1.900 295 C CB -0.693 27.077 27.740 0.051 0.000 2.194 295 C HN 0.522 nan 8.230 nan 0.000 0.550 296 A N 2.361 125.203 122.820 0.037 0.000 1.917 296 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 296 A C 0.018 177.610 177.584 0.014 0.000 1.182 296 A CA 2.192 54.249 52.037 0.033 0.000 0.633 296 A CB -1.934 17.082 19.000 0.026 0.000 0.819 296 A HN 0.458 nan 8.150 nan 0.000 0.448 297 P HA -0.190 nan 4.420 nan 0.000 0.215 297 P C 1.494 178.808 177.300 0.024 0.000 1.157 297 P CA 1.316 64.413 63.100 -0.005 0.000 0.874 297 P CB -0.163 31.561 31.700 0.040 0.000 0.790 298 F N -0.249 119.679 119.950 -0.037 0.000 2.113 298 F HA -0.156 4.370 4.527 -0.000 0.000 0.297 298 F C 1.857 177.666 175.800 0.015 0.000 1.103 298 F CA 1.303 59.298 58.000 -0.008 0.000 1.248 298 F CB -0.928 38.059 39.000 -0.021 0.000 0.999 298 F HN -0.269 nan 8.300 nan 0.000 0.475 299 L N 0.623 121.900 121.223 0.089 0.000 2.079 299 L HA -0.098 4.241 4.340 -0.000 0.000 0.210 299 L C 2.621 179.448 176.870 -0.072 0.000 1.081 299 L CA 1.991 56.835 54.840 0.008 0.000 0.752 299 L CB -1.791 40.311 42.059 0.072 0.000 0.896 299 L HN 0.291 nan 8.230 nan 0.000 0.433 300 G N -2.395 106.351 108.800 -0.090 0.000 3.026 300 G HA2 0.033 3.993 3.960 -0.000 0.000 0.208 300 G HA3 0.033 3.993 3.960 -0.000 0.000 0.208 300 G C 1.173 175.980 174.900 -0.155 0.000 1.169 300 G CA 0.875 45.911 45.100 -0.107 0.000 0.788 300 G HN 0.504 nan 8.290 nan 0.000 0.533 301 S N -2.024 113.563 115.700 -0.189 0.000 2.661 301 S HA 0.202 4.672 4.470 -0.000 0.000 0.275 301 S C 0.128 174.594 174.600 -0.222 0.000 1.075 301 S CA -0.579 57.509 58.200 -0.187 0.000 1.251 301 S CB -0.126 62.971 63.200 -0.171 0.000 1.167 301 S HN 0.177 nan 8.310 nan 0.000 0.648 302 Y N 4.024 124.025 120.300 -0.499 0.000 2.436 302 Y HA 0.593 5.143 4.550 -0.000 0.000 0.336 302 Y C 0.197 175.910 175.900 -0.312 0.000 1.049 302 Y CA -0.348 57.414 58.100 -0.564 0.000 1.294 302 Y CB 0.405 38.217 38.460 -1.080 0.000 1.179 302 Y HN 0.160 nan 8.280 nan 0.000 0.520 303 R N 4.122 124.093 120.500 -0.882 0.000 2.854 303 R HA 0.422 4.762 4.340 -0.000 0.000 0.271 303 R C -1.258 174.493 176.300 -0.915 0.000 0.996 303 R CA -1.254 54.427 56.100 -0.699 0.000 0.961 303 R CB 1.550 31.633 30.300 -0.363 0.000 1.182 303 R HN 0.618 nan 8.270 nan 0.000 0.479 304 N N 0.451 118.796 118.700 -0.591 0.000 2.664 304 N HA 0.133 4.873 4.740 -0.000 0.000 0.268 304 N C -0.263 175.085 175.510 -0.270 0.000 1.222 304 N CA -0.022 52.777 53.050 -0.418 0.000 0.805 304 N CB 1.767 40.043 38.487 -0.352 0.000 1.399 304 N HN 0.725 nan 8.380 nan 0.000 0.547 305 A N 2.881 125.582 122.820 -0.199 0.000 1.908 305 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 305 A C 2.114 179.629 177.584 -0.114 0.000 1.181 305 A CA 2.143 54.098 52.037 -0.137 0.000 0.627 305 A CB -0.663 18.276 19.000 -0.102 0.000 0.818 305 A HN 0.716 nan 8.150 nan 0.000 0.445 306 A N -0.609 122.148 122.820 -0.105 0.000 1.986 306 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 306 A C 1.865 179.394 177.584 -0.091 0.000 1.171 306 A CA 1.594 53.582 52.037 -0.081 0.000 0.640 306 A CB -0.462 18.498 19.000 -0.066 0.000 0.811 306 A HN 0.504 nan 8.150 nan 0.000 0.451 307 L N -1.701 119.442 121.223 -0.132 0.000 2.667 307 L HA 0.278 4.618 4.340 -0.000 0.000 0.232 307 L C 1.493 178.247 176.870 -0.193 0.000 1.138 307 L CA 0.362 55.109 54.840 -0.155 0.000 0.921 307 L CB -0.151 41.793 42.059 -0.192 0.000 1.180 307 L HN 0.541 nan 8.230 nan 0.000 0.487 308 G N 1.361 110.060 108.800 -0.168 0.000 2.153 308 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.252 308 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.252 308 G C 0.018 174.762 174.900 -0.261 0.000 0.994 308 G CA -0.134 44.883 45.100 -0.139 0.000 0.698 308 G HN 0.215 nan 8.290 nan 0.000 0.521 309 I N 2.695 122.993 120.570 -0.454 0.000 2.311 309 I HA 0.348 4.518 4.170 -0.000 0.000 0.297 309 I C 0.686 176.612 176.117 -0.318 0.000 1.131 309 I CA -0.724 60.127 61.300 -0.749 0.000 1.289 309 I CB 0.464 38.019 38.000 -0.741 0.000 1.446 309 I HN 0.385 nan 8.210 nan 0.000 0.524 310 D N 2.592 122.962 120.400 -0.049 0.000 2.577 310 D HA 0.246 4.886 4.640 -0.000 0.000 0.248 310 D C 1.333 177.698 176.300 0.107 0.000 1.181 310 D CA -0.011 54.017 54.000 0.046 0.000 1.083 310 D CB -0.241 40.634 40.800 0.124 0.000 1.198 310 D HN 0.209 nan 8.370 nan 0.000 0.626 311 S N -1.455 114.266 115.700 0.035 0.000 2.419 311 S HA -0.205 4.265 4.470 -0.000 0.000 0.233 311 S C 1.380 175.933 174.600 -0.079 0.000 1.016 311 S CA 1.023 59.200 58.200 -0.040 0.000 0.974 311 S CB -1.041 62.082 63.200 -0.129 0.000 0.786 311 S HN 0.508 nan 8.310 nan 0.000 0.492 312 H N -1.357 117.780 119.070 0.112 0.000 2.546 312 H HA 0.177 4.733 4.556 -0.000 0.000 0.277 312 H C 0.761 176.051 175.328 -0.063 0.000 1.004 312 H CA 1.040 57.101 56.048 0.023 0.000 1.231 312 H CB -0.180 29.597 29.762 0.025 0.000 1.382 312 H HN 0.506 nan 8.280 nan 0.000 0.580 313 W N -0.004 121.280 121.300 -0.027 0.000 3.114 313 W HA 0.209 4.869 4.660 -0.000 0.000 0.279 313 W C 1.190 177.623 176.519 -0.144 0.000 1.277 313 W CA 0.055 57.359 57.345 -0.068 0.000 1.630 313 W CB 0.171 29.608 29.460 -0.039 0.000 1.087 313 W HN 0.132 nan 8.180 nan 0.000 0.637 314 L N -0.277 120.932 121.223 -0.023 0.000 2.156 314 L HA 0.115 4.455 4.340 -0.000 0.000 0.208 314 L C 1.760 178.371 176.870 -0.432 0.000 1.095 314 L CA 0.551 55.310 54.840 -0.135 0.000 0.770 314 L CB -1.379 40.701 42.059 0.035 0.000 0.914 314 L HN -0.137 nan 8.230 nan 0.000 0.439 315 G N 1.014 109.302 108.800 -0.854 0.000 2.432 315 G HA2 0.262 4.222 3.960 -0.000 0.000 0.239 315 G HA3 0.262 4.222 3.960 -0.000 0.000 0.239 315 G C -0.474 174.230 174.900 -0.326 0.000 1.291 315 G CA -0.054 44.537 45.100 -0.848 0.000 0.863 315 G HN 0.571 nan 8.290 nan 0.000 0.560 316 N N -0.937 117.661 118.700 -0.171 0.000 3.020 316 N HA 0.357 5.097 4.740 -0.000 0.000 0.248 316 N C -0.526 174.981 175.510 -0.005 0.000 1.480 316 N CA -0.526 52.482 53.050 -0.070 0.000 0.874 316 N CB 1.391 39.854 38.487 -0.039 0.000 1.433 316 N HN 0.290 nan 8.380 nan 0.000 0.530 317 D N -1.873 118.546 120.400 0.030 0.000 2.463 317 D HA 0.271 4.911 4.640 -0.000 0.000 0.224 317 D C 1.038 177.393 176.300 0.092 0.000 1.174 317 D CA 0.215 54.258 54.000 0.073 0.000 0.829 317 D CB -0.368 40.506 40.800 0.123 0.000 0.993 317 D HN 1.090 nan 8.370 nan 0.000 0.497 318 G N 0.185 109.024 108.800 0.065 0.000 2.234 318 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.235 318 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.235 318 G C 0.697 175.640 174.900 0.072 0.000 0.997 318 G CA 0.364 45.511 45.100 0.078 0.000 0.623 318 G HN 0.340 nan 8.290 nan 0.000 0.514 319 I N -0.629 119.944 120.570 0.004 0.000 4.738 319 I HA 0.323 4.493 4.170 -0.000 0.000 0.315 319 I C 0.621 176.694 176.117 -0.072 0.000 1.214 319 I CA 0.580 61.844 61.300 -0.061 0.000 1.337 319 I CB 0.625 38.423 38.000 -0.337 0.000 1.433 319 I HN 0.039 nan 8.210 nan 0.000 0.472 320 V N 2.076 121.933 119.914 -0.095 0.000 2.823 320 V HA 0.356 4.476 4.120 -0.000 0.000 0.312 320 V C -0.618 175.470 176.094 -0.009 0.000 1.072 320 V CA -0.880 61.405 62.300 -0.026 0.000 0.937 320 V CB 2.092 33.906 31.823 -0.014 0.000 1.013 320 V HN 0.236 nan 8.190 nan 0.000 0.430 321 N N 1.869 120.565 118.700 -0.007 0.000 2.468 321 N HA 0.161 4.900 4.740 -0.000 0.000 0.265 321 N C 1.165 176.574 175.510 -0.168 0.000 1.199 321 N CA 0.083 53.088 53.050 -0.075 0.000 0.928 321 N CB 0.833 39.299 38.487 -0.034 0.000 1.059 321 N HN 0.714 nan 8.380 nan 0.000 0.467 322 T N 1.243 115.698 114.554 -0.165 0.000 2.737 322 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 322 T C 1.625 176.195 174.700 -0.216 0.000 1.040 322 T CA 0.840 62.853 62.100 -0.145 0.000 1.142 322 T CB -0.251 68.540 68.868 -0.128 0.000 0.861 322 T HN 0.563 nan 8.240 nan 0.000 0.456 323 I N 0.809 121.158 120.570 -0.368 0.000 2.916 323 I HA -0.095 4.075 4.170 -0.000 0.000 0.267 323 I C 2.248 178.060 176.117 -0.508 0.000 1.263 323 I CA 0.705 61.727 61.300 -0.463 0.000 1.471 323 I CB -0.074 37.519 38.000 -0.678 0.000 1.089 323 I HN 0.176 nan 8.210 nan 0.000 0.468 324 S N 0.095 115.507 115.700 -0.480 0.000 2.501 324 S HA 0.035 4.505 4.470 -0.000 0.000 0.220 324 S C 1.791 176.310 174.600 -0.136 0.000 0.997 324 S CA 0.239 58.235 58.200 -0.340 0.000 0.919 324 S CB 0.007 63.047 63.200 -0.266 0.000 0.778 324 S HN 0.456 nan 8.310 nan 0.000 0.523 325 M N 2.088 121.632 119.600 -0.094 0.000 2.447 325 M HA 0.089 4.569 4.480 -0.000 0.000 0.264 325 M C 1.684 178.044 176.300 0.101 0.000 1.095 325 M CA 0.600 55.917 55.300 0.029 0.000 1.125 325 M CB -0.428 32.196 32.600 0.038 0.000 1.389 325 M HN 0.334 nan 8.290 nan 0.000 0.459 326 N N 1.322 120.010 118.700 -0.020 0.000 2.512 326 N HA 0.062 4.802 4.740 -0.000 0.000 0.183 326 N C 0.485 175.862 175.510 -0.220 0.000 1.073 326 N CA 1.187 54.211 53.050 -0.043 0.000 0.911 326 N CB 0.211 38.671 38.487 -0.044 0.000 0.964 326 N HN 0.349 nan 8.380 nan 0.000 0.447 327 G N -0.737 107.788 108.800 -0.458 0.000 2.347 327 G HA2 0.235 4.194 3.960 -0.000 0.000 0.303 327 G HA3 0.235 4.194 3.960 -0.000 0.000 0.303 327 G C -3.522 170.857 174.900 -0.868 0.000 1.481 327 G CA -1.062 43.346 45.100 -1.153 0.000 0.914 327 G HN -0.040 nan 8.290 nan 0.000 0.638 328 P HA 0.349 nan 4.420 nan 0.000 0.271 328 P C 0.026 177.144 177.300 -0.303 0.000 1.220 328 P CA 0.077 62.894 63.100 -0.472 0.000 0.768 328 P CB 1.329 32.785 31.700 -0.408 0.000 0.848 329 K N 1.767 122.069 120.400 -0.164 0.000 2.485 329 K HA 0.171 4.491 4.320 -0.000 0.000 0.200 329 K C 0.369 176.946 176.600 -0.038 0.000 1.344 329 K CA -0.095 56.132 56.287 -0.100 0.000 0.948 329 K CB 0.395 32.842 32.500 -0.089 0.000 1.454 329 K HN 0.273 nan 8.250 nan 0.000 0.502 330 R N 1.162 121.660 120.500 -0.004 0.000 2.296 330 R HA 0.148 4.488 4.340 -0.000 0.000 0.323 330 R C 0.366 176.672 176.300 0.010 0.000 1.067 330 R CA 0.705 56.819 56.100 0.023 0.000 0.946 330 R CB 0.620 30.958 30.300 0.063 0.000 0.991 330 R HN 0.551 nan 8.270 nan 0.000 0.448 331 G N 1.653 110.461 108.800 0.013 0.000 2.148 331 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 331 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 331 G C 0.044 174.952 174.900 0.013 0.000 0.981 331 G CA 0.635 45.747 45.100 0.021 0.000 0.670 331 G HN 0.599 nan 8.290 nan 0.000 0.528 332 S N -1.044 114.651 115.700 -0.009 0.000 2.600 332 S HA 0.719 5.189 4.470 -0.000 0.000 0.300 332 S C 0.671 175.262 174.600 -0.016 0.000 1.087 332 S CA -0.351 57.836 58.200 -0.021 0.000 0.965 332 S CB 1.251 64.412 63.200 -0.066 0.000 1.089 332 S HN 0.153 nan 8.310 nan 0.000 0.496 333 N N 1.488 120.184 118.700 -0.007 0.000 2.171 333 N HA 0.156 4.896 4.740 -0.000 0.000 0.212 333 N C -1.067 174.445 175.510 0.003 0.000 1.184 333 N CA -0.066 52.984 53.050 -0.000 0.000 0.888 333 N CB 0.234 38.728 38.487 0.011 0.000 1.038 333 N HN 0.578 nan 8.380 nan 0.000 0.517 334 D N 1.542 121.944 120.400 0.004 0.000 2.449 334 D HA 0.021 4.660 4.640 -0.000 0.000 0.236 334 D C 0.672 177.007 176.300 0.059 0.000 1.149 334 D CA 0.745 54.777 54.000 0.053 0.000 0.878 334 D CB 1.067 41.942 40.800 0.124 0.000 1.198 334 D HN -0.058 nan 8.370 nan 0.000 0.446 335 R N 1.745 122.300 120.500 0.092 0.000 2.368 335 R HA 0.538 4.878 4.340 -0.000 0.000 0.302 335 R C -0.225 176.160 176.300 0.140 0.000 1.002 335 R CA -0.674 55.470 56.100 0.074 0.000 0.929 335 R CB 1.192 31.517 30.300 0.043 0.000 1.073 335 R HN 0.374 nan 8.270 nan 0.000 0.464 336 I N 2.889 123.512 120.570 0.088 0.000 2.362 336 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 336 I C -0.547 175.616 176.117 0.078 0.000 0.994 336 I CA -0.925 60.442 61.300 0.112 0.000 1.158 336 I CB 1.990 40.002 38.000 0.020 0.000 1.315 336 I HN 0.176 nan 8.210 nan 0.000 0.451 337 V N 7.745 127.719 119.914 0.100 0.000 2.540 337 V HA 0.388 4.507 4.120 -0.000 0.000 0.302 337 V C -2.360 173.785 176.094 0.085 0.000 1.035 337 V CA -1.984 60.360 62.300 0.073 0.000 0.873 337 V CB 2.033 33.897 31.823 0.068 0.000 0.992 337 V HN 0.538 nan 8.190 nan 0.000 0.428 338 P HA 0.062 nan 4.420 nan 0.000 0.268 338 P C -0.711 176.653 177.300 0.107 0.000 1.204 338 P CA -0.007 63.137 63.100 0.074 0.000 0.768 338 P CB 0.155 31.878 31.700 0.039 0.000 0.842 339 Y N 3.704 124.004 120.300 -0.001 0.000 2.729 339 Y HA -0.054 4.496 4.550 -0.000 0.000 0.331 339 Y C 0.956 176.859 175.900 0.005 0.000 1.208 339 Y CA 0.200 58.299 58.100 -0.001 0.000 1.521 339 Y CB 0.361 38.810 38.460 -0.017 0.000 1.233 339 Y HN 0.443 nan 8.280 nan 0.000 0.539 340 D N 2.946 123.078 120.400 -0.447 0.000 2.513 340 D HA 0.230 4.870 4.640 -0.000 0.000 0.222 340 D C 1.220 177.183 176.300 -0.562 0.000 1.210 340 D CA 0.399 54.155 54.000 -0.406 0.000 0.825 340 D CB 0.521 41.216 40.800 -0.175 0.000 1.037 340 D HN 0.835 nan 8.370 nan 0.000 0.506 341 G N 0.181 108.290 108.800 -1.151 0.000 2.352 341 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.204 341 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.204 341 G C 0.315 175.087 174.900 -0.212 0.000 1.004 341 G CA 0.093 44.796 45.100 -0.661 0.000 0.648 341 G HN 0.874 nan 8.290 nan 0.000 0.491 342 T N -0.114 114.376 114.554 -0.108 0.000 2.848 342 T HA 0.736 5.086 4.350 -0.000 0.000 0.285 342 T C -0.076 174.744 174.700 0.201 0.000 0.995 342 T CA -0.761 61.394 62.100 0.091 0.000 0.970 342 T CB 2.048 70.942 68.868 0.043 0.000 0.976 342 T HN 0.550 nan 8.240 nan 0.000 0.441 343 L N 2.885 124.252 121.223 0.241 0.000 2.349 343 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 343 L C 0.437 177.494 176.870 0.311 0.000 1.115 343 L CA -0.555 54.440 54.840 0.260 0.000 0.820 343 L CB 0.694 42.848 42.059 0.157 0.000 1.135 343 L HN 0.633 nan 8.230 nan 0.000 0.445 344 K N 2.801 123.357 120.400 0.259 0.000 2.259 344 K HA 0.438 4.758 4.320 -0.000 0.000 0.249 344 K C -0.857 175.719 176.600 -0.039 0.000 0.942 344 K CA -0.954 55.411 56.287 0.129 0.000 0.816 344 K CB 2.196 34.733 32.500 0.061 0.000 1.155 344 K HN 0.424 nan 8.250 nan 0.000 0.428 345 K N -0.321 119.853 120.400 -0.377 0.000 2.087 345 K HA 0.550 4.870 4.320 -0.000 0.000 0.255 345 K C 0.595 177.050 176.600 -0.242 0.000 0.988 345 K CA -0.357 55.574 56.287 -0.593 0.000 0.915 345 K CB 1.123 33.025 32.500 -0.996 0.000 1.043 345 K HN 0.603 nan 8.250 nan 0.000 0.457 346 G N -0.655 108.058 108.800 -0.145 0.000 2.184 346 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 346 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 346 G C -0.019 174.819 174.900 -0.104 0.000 0.975 346 G CA 0.415 45.470 45.100 -0.074 0.000 0.642 346 G HN 1.128 nan 8.290 nan 0.000 0.536 347 V N -4.836 115.015 119.914 -0.105 0.000 3.160 347 V HA 0.880 5.000 4.120 -0.000 0.000 0.310 347 V C -0.524 175.469 176.094 -0.168 0.000 1.181 347 V CA -2.265 59.975 62.300 -0.100 0.000 1.047 347 V CB 1.387 33.210 31.823 -0.000 0.000 1.068 347 V HN 0.376 nan 8.190 nan 0.000 0.441 348 W N 1.755 123.037 121.300 -0.029 0.000 2.342 348 W HA 0.502 5.161 4.660 -0.000 0.000 0.310 348 W C 0.472 177.004 176.519 0.022 0.000 1.128 348 W CA -0.218 57.124 57.345 -0.005 0.000 1.322 348 W CB 0.607 30.005 29.460 -0.104 0.000 1.251 348 W HN 0.530 nan 8.180 nan 0.000 0.439 349 N N 3.675 122.488 118.700 0.188 0.000 2.482 349 N HA -0.056 4.684 4.740 -0.000 0.000 0.242 349 N C -0.563 175.010 175.510 0.104 0.000 1.100 349 N CA 0.019 53.156 53.050 0.145 0.000 0.946 349 N CB 0.635 39.191 38.487 0.115 0.000 1.227 349 N HN 0.403 nan 8.380 nan 0.000 0.508 350 D N 3.378 123.845 120.400 0.112 0.000 2.346 350 D HA -0.012 4.628 4.640 -0.000 0.000 0.267 350 D C 1.037 177.333 176.300 -0.005 0.000 1.320 350 D CA -0.095 53.937 54.000 0.052 0.000 0.951 350 D CB 0.664 41.499 40.800 0.059 0.000 1.079 350 D HN 0.293 nan 8.370 nan 0.000 0.509 351 M N 2.219 121.695 119.600 -0.206 0.000 2.618 351 M HA 0.196 4.676 4.480 -0.000 0.000 0.240 351 M C 1.175 177.441 176.300 -0.057 0.000 1.123 351 M CA 0.225 55.324 55.300 -0.335 0.000 1.060 351 M CB -0.964 30.977 32.600 -1.099 0.000 1.535 351 M HN 0.545 nan 8.290 nan 0.000 0.507 352 G N 0.043 108.861 108.800 0.031 0.000 2.462 352 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.685 352 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.685 352 G C -0.970 174.060 174.900 0.216 0.000 1.295 352 G CA -1.030 44.135 45.100 0.108 0.000 0.941 352 G HN 0.117 nan 8.290 nan 0.000 0.554 353 T N 0.936 115.546 114.554 0.093 0.000 2.797 353 T HA 0.658 5.008 4.350 -0.000 0.000 0.279 353 T C -1.050 173.672 174.700 0.037 0.000 0.991 353 T CA -0.082 62.107 62.100 0.150 0.000 0.979 353 T CB 1.056 69.961 68.868 0.061 0.000 0.943 353 T HN 0.475 nan 8.240 nan 0.000 0.444 354 Y N 1.839 122.196 120.300 0.094 0.000 2.446 354 Y HA 0.414 4.964 4.550 -0.000 0.000 0.338 354 Y C 0.766 176.647 175.900 -0.033 0.000 1.055 354 Y CA -1.575 56.551 58.100 0.044 0.000 1.101 354 Y CB 1.031 39.497 38.460 0.011 0.000 1.221 354 Y HN 0.488 nan 8.280 nan 0.000 0.460 355 N N 2.404 121.151 118.700 0.077 0.000 3.124 355 N HA 0.334 5.073 4.740 -0.000 0.000 0.284 355 N C -1.672 173.810 175.510 -0.047 0.000 1.209 355 N CA -0.055 53.013 53.050 0.029 0.000 1.149 355 N CB -0.433 38.080 38.487 0.044 0.000 1.434 355 N HN 0.441 nan 8.380 nan 0.000 0.529 356 V N -0.925 118.919 119.914 -0.117 0.000 3.087 356 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 356 V C -0.342 175.671 176.094 -0.136 0.000 1.187 356 V CA -1.293 60.862 62.300 -0.242 0.000 0.999 356 V CB 1.633 33.051 31.823 -0.674 0.000 1.049 356 V HN 0.326 nan 8.190 nan 0.000 0.431 357 D N 0.197 120.545 120.400 -0.087 0.000 2.451 357 D HA 0.279 4.919 4.640 -0.000 0.000 0.259 357 D C 0.997 177.312 176.300 0.024 0.000 1.201 357 D CA 0.097 54.103 54.000 0.009 0.000 1.028 357 D CB 0.487 41.321 40.800 0.057 0.000 1.095 357 D HN 0.703 nan 8.370 nan 0.000 0.539 358 H N -0.911 118.168 119.070 0.015 0.000 2.357 358 H HA -0.073 4.483 4.556 -0.000 0.000 0.296 358 H C 1.502 176.853 175.328 0.038 0.000 1.108 358 H CA 2.092 58.180 56.048 0.067 0.000 1.273 358 H CB -0.007 29.812 29.762 0.096 0.000 1.367 358 H HN 0.351 nan 8.280 nan 0.000 0.498 359 L N -0.766 120.481 121.223 0.040 0.000 2.354 359 L HA 0.048 4.388 4.340 -0.000 0.000 0.212 359 L C 2.061 178.838 176.870 -0.155 0.000 1.091 359 L CA 0.451 55.233 54.840 -0.097 0.000 0.828 359 L CB -0.122 41.935 42.059 -0.003 0.000 0.973 359 L HN 0.280 nan 8.230 nan 0.000 0.461 360 E N 0.060 120.197 120.200 -0.106 0.000 2.150 360 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 360 E C 2.194 178.696 176.600 -0.164 0.000 0.985 360 E CA 0.924 57.265 56.400 -0.098 0.000 0.814 360 E CB -0.005 29.634 29.700 -0.101 0.000 0.752 360 E HN 0.197 nan 8.360 nan 0.000 0.466 361 V N 1.935 121.660 119.914 -0.315 0.000 2.759 361 V HA -0.148 3.972 4.120 -0.000 0.000 0.256 361 V C 1.791 177.804 176.094 -0.135 0.000 1.080 361 V CA 1.436 63.507 62.300 -0.381 0.000 1.101 361 V CB -0.289 31.275 31.823 -0.431 0.000 0.698 361 V HN 0.326 nan 8.190 nan 0.000 0.477 362 I N -3.469 116.892 120.570 -0.349 0.000 4.018 362 I HA 0.551 4.721 4.170 -0.000 0.000 0.337 362 I C 1.424 177.343 176.117 -0.331 0.000 1.327 362 I CA 0.635 61.650 61.300 -0.475 0.000 1.100 362 I CB 0.203 37.482 38.000 -1.202 0.000 1.025 362 I HN 0.229 nan 8.210 nan 0.000 0.396 363 G N 1.638 110.348 108.800 -0.149 0.000 2.176 363 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 363 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 363 G C 0.709 175.558 174.900 -0.084 0.000 0.979 363 G CA 0.398 45.459 45.100 -0.066 0.000 0.641 363 G HN 0.242 nan 8.290 nan 0.000 0.530 364 V N 0.204 120.027 119.914 -0.151 0.000 2.515 364 V HA 0.096 4.216 4.120 -0.000 0.000 0.250 364 V C 1.160 177.304 176.094 0.083 0.000 1.058 364 V CA 2.194 64.501 62.300 0.011 0.000 1.064 364 V CB -0.077 31.721 31.823 -0.042 0.000 0.675 364 V HN 0.588 nan 8.190 nan 0.000 0.461 365 D N -0.299 120.119 120.400 0.028 0.000 2.362 365 D HA 0.364 5.004 4.640 -0.000 0.000 0.247 365 D C -2.574 173.764 176.300 0.063 0.000 1.050 365 D CA -2.116 51.916 54.000 0.053 0.000 0.839 365 D CB 2.272 43.099 40.800 0.044 0.000 1.283 365 D HN 0.068 nan 8.370 nan 0.000 0.477 366 P HA 0.185 nan 4.420 nan 0.000 0.272 366 P C -0.906 176.447 177.300 0.089 0.000 1.240 366 P CA -0.355 62.798 63.100 0.087 0.000 0.791 366 P CB 0.615 32.363 31.700 0.079 0.000 0.978 367 N N 1.563 120.330 118.700 0.113 0.000 3.357 367 N HA 0.075 4.814 4.740 -0.000 0.000 0.206 367 N C -2.196 173.399 175.510 0.142 0.000 1.458 367 N CA -1.113 52.010 53.050 0.121 0.000 0.776 367 N CB 0.458 39.023 38.487 0.130 0.000 1.626 367 N HN 0.107 nan 8.380 nan 0.000 0.644 368 P HA -0.036 nan 4.420 nan 0.000 0.223 368 P C 0.693 178.044 177.300 0.086 0.000 1.144 368 P CA 0.765 63.913 63.100 0.080 0.000 0.783 368 P CB 0.423 32.158 31.700 0.058 0.000 0.771 369 S N -1.243 114.525 115.700 0.114 0.000 2.527 369 S HA 0.045 4.515 4.470 -0.000 0.000 0.222 369 S C 0.436 175.151 174.600 0.192 0.000 0.985 369 S CA -0.144 58.129 58.200 0.121 0.000 0.921 369 S CB -0.521 62.744 63.200 0.109 0.000 0.772 369 S HN 0.118 nan 8.310 nan 0.000 0.529 370 F N 3.703 123.668 119.950 0.024 0.000 2.334 370 F HA 0.452 4.979 4.527 -0.000 0.000 0.367 370 F C -0.037 175.775 175.800 0.021 0.000 1.115 370 F CA -1.943 56.066 58.000 0.016 0.000 1.116 370 F CB 0.283 39.272 39.000 -0.018 0.000 1.230 370 F HN -0.131 nan 8.300 nan 0.000 0.484 371 N N 7.310 125.811 118.700 -0.332 0.000 2.671 371 N HA -0.015 4.725 4.740 -0.000 0.000 0.274 371 N C 1.409 176.488 175.510 -0.717 0.000 1.188 371 N CA 0.249 53.077 53.050 -0.372 0.000 1.065 371 N CB -0.108 38.271 38.487 -0.180 0.000 1.415 371 N HN 0.964 nan 8.380 nan 0.000 0.511 372 I N 2.279 122.341 120.570 -0.847 0.000 2.361 372 I HA -0.235 3.934 4.170 -0.000 0.000 0.251 372 I C 2.310 178.378 176.117 -0.082 0.000 1.133 372 I CA 0.989 61.883 61.300 -0.676 0.000 1.413 372 I CB 0.130 38.048 38.000 -0.136 0.000 1.073 372 I HN 0.449 nan 8.210 nan 0.000 0.424 373 R N 0.706 121.060 120.500 -0.244 0.000 2.073 373 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 373 R C 2.312 178.512 176.300 -0.167 0.000 1.134 373 R CA 1.614 57.492 56.100 -0.371 0.000 0.952 373 R CB -0.354 29.473 30.300 -0.788 0.000 0.850 373 R HN 0.474 nan 8.270 nan 0.000 0.433 374 A N 0.128 122.841 122.820 -0.179 0.000 1.969 374 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 374 A C 1.953 179.486 177.584 -0.085 0.000 1.169 374 A CA 1.117 53.084 52.037 -0.117 0.000 0.635 374 A CB -0.724 18.217 19.000 -0.098 0.000 0.810 374 A HN 0.523 nan 8.150 nan 0.000 0.445 375 F N -0.549 119.247 119.950 -0.256 0.000 2.069 375 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 375 F C 2.089 177.652 175.800 -0.395 0.000 1.113 375 F CA 1.975 59.775 58.000 -0.335 0.000 1.214 375 F CB -0.418 38.308 39.000 -0.456 0.000 0.978 375 F HN 0.307 nan 8.300 nan 0.000 0.474 376 Y N -0.087 120.183 120.300 -0.051 0.000 2.314 376 Y HA -0.088 4.462 4.550 -0.000 0.000 0.293 376 Y C 2.307 178.067 175.900 -0.233 0.000 1.129 376 Y CA 1.055 59.065 58.100 -0.150 0.000 1.201 376 Y CB -0.405 38.097 38.460 0.069 0.000 0.999 376 Y HN 0.052 nan 8.280 nan 0.000 0.541 377 L N -0.358 120.839 121.223 -0.042 0.000 2.093 377 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 377 L C 2.613 179.362 176.870 -0.203 0.000 1.085 377 L CA 1.281 56.055 54.840 -0.109 0.000 0.755 377 L CB -0.385 41.642 42.059 -0.054 0.000 0.904 377 L HN 0.162 nan 8.230 nan 0.000 0.435 378 R N 0.260 120.628 120.500 -0.219 0.000 2.092 378 R HA -0.183 4.157 4.340 -0.000 0.000 0.231 378 R C 2.304 178.426 176.300 -0.296 0.000 1.119 378 R CA 1.125 57.093 56.100 -0.220 0.000 0.970 378 R CB -0.115 30.068 30.300 -0.194 0.000 0.864 378 R HN 0.191 nan 8.270 nan 0.000 0.440 379 L N 0.741 121.708 121.223 -0.426 0.000 2.027 379 L HA -0.000 4.339 4.340 -0.000 0.000 0.206 379 L C 2.244 178.885 176.870 -0.381 0.000 1.074 379 L CA 2.174 56.763 54.840 -0.419 0.000 0.745 379 L CB -0.854 40.856 42.059 -0.582 0.000 0.898 379 L HN 0.199 nan 8.230 nan 0.000 0.433 380 A N -0.699 121.843 122.820 -0.463 0.000 1.908 380 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 380 A C 2.338 179.513 177.584 -0.681 0.000 1.181 380 A CA 1.913 53.525 52.037 -0.708 0.000 0.627 380 A CB -0.831 17.491 19.000 -1.130 0.000 0.818 380 A HN 0.658 nan 8.150 nan 0.000 0.445 381 E N -0.470 119.447 120.200 -0.471 0.000 2.110 381 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 381 E C 2.153 178.662 176.600 -0.152 0.000 0.988 381 E CA 1.477 57.769 56.400 -0.180 0.000 0.804 381 E CB -0.147 29.506 29.700 -0.078 0.000 0.745 381 E HN 0.783 nan 8.360 nan 0.000 0.458 382 Q N -0.035 119.646 119.800 -0.199 0.000 2.119 382 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 382 Q C 2.380 178.245 176.000 -0.225 0.000 0.972 382 Q CA 1.138 56.837 55.803 -0.174 0.000 0.847 382 Q CB 0.042 28.671 28.738 -0.182 0.000 0.903 382 Q HN 0.359 nan 8.270 nan 0.000 0.433 383 L N -0.166 120.865 121.223 -0.321 0.000 2.141 383 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 383 L C 2.303 178.922 176.870 -0.419 0.000 1.094 383 L CA 0.774 55.332 54.840 -0.471 0.000 0.763 383 L CB -0.445 41.188 42.059 -0.710 0.000 0.908 383 L HN 0.170 nan 8.230 nan 0.000 0.437 384 A N -0.226 122.445 122.820 -0.249 0.000 2.168 384 A HA -0.102 4.217 4.320 -0.000 0.000 0.215 384 A C 2.366 179.940 177.584 -0.016 0.000 1.152 384 A CA 1.333 53.350 52.037 -0.034 0.000 0.716 384 A CB -0.380 18.730 19.000 0.184 0.000 0.794 384 A HN 0.488 nan 8.150 nan 0.000 0.465 385 S N -0.763 114.896 115.700 -0.069 0.000 2.548 385 S HA 0.289 4.759 4.470 -0.000 0.000 0.215 385 S C 0.469 175.020 174.600 -0.081 0.000 0.976 385 S CA -0.401 57.769 58.200 -0.050 0.000 0.908 385 S CB -0.541 62.632 63.200 -0.045 0.000 0.781 385 S HN 0.351 nan 8.310 nan 0.000 0.519 386 L N 2.567 123.701 121.223 -0.147 0.000 2.416 386 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 386 L C 0.692 177.504 176.870 -0.097 0.000 1.161 386 L CA -0.199 54.487 54.840 -0.256 0.000 0.845 386 L CB 0.369 42.122 42.059 -0.511 0.000 1.119 386 L HN 0.134 nan 8.230 nan 0.000 0.464 387 R N 3.468 123.947 120.500 -0.035 0.000 2.265 387 R HA 0.378 4.718 4.340 -0.000 0.000 0.319 387 R C -2.026 174.342 176.300 0.113 0.000 1.006 387 R CA -1.744 54.385 56.100 0.048 0.000 0.880 387 R CB 0.736 31.074 30.300 0.063 0.000 1.077 387 R HN 0.394 nan 8.270 nan 0.000 0.454 388 P HA 0.000 nan 4.420 nan 0.000 0.216 388 P CA 0.000 63.156 63.100 0.093 0.000 0.800 388 P CB 0.000 31.729 31.700 0.048 0.000 0.726