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 1vkn_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXIRAGIIGA TGYTGLELVR LLKNHPEAKI TYLSSRTYAG KKLEEIFPST DATA SEQUENCE LENSILSEFD PEKVSKNCDV LFTALPAGAS YDLVRELKGV KIIDLGADFR DATA SEQUENCE FDDPGVYREW YGKELSGYEN IKRVYGLPEL HREEIKNAQV VGNPGCYPTS DATA SEQUENCE VILALAPALK HNLVDPETIL VDAKSGVSGA GRKEKVDYLF SEVNESLRPY DATA SEQUENCE NVAKHRHVPE XEQELGKISG KKVNVVFTPH LVPXTRGILS TIYVKTDKSL DATA SEQUENCE EEIHEAYLEF YKNEPFVHVL PXGIYPSTKW CYGSNHVFIG XQXEERTNTL DATA SEQUENCE ILXSAIDNLV KGASGQAVQN XNIXFGLDET KGLEFTPIYP 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.322 175.328 -0.010 0.000 0.993 0 H CA 0.000 56.053 56.048 0.008 0.000 1.023 0 H CB 0.000 29.775 29.762 0.022 0.000 1.292 3 R N 3.807 124.197 120.500 -0.183 0.000 2.207 3 R HA 0.772 5.114 4.340 0.003 0.000 0.334 3 R C -0.410 175.856 176.300 -0.058 0.000 1.013 3 R CA -0.486 55.565 56.100 -0.081 0.000 0.858 3 R CB 1.684 31.964 30.300 -0.034 0.000 1.094 3 R HN 0.644 nan 8.270 nan 0.000 0.457 4 A N 2.121 124.944 122.820 0.005 0.000 2.318 4 A HA 0.711 5.032 4.320 0.003 0.000 0.324 4 A C -0.096 177.591 177.584 0.171 0.000 1.170 4 A CA -0.647 51.451 52.037 0.102 0.000 0.810 4 A CB 1.591 20.699 19.000 0.180 0.000 1.198 4 A HN 0.755 nan 8.150 nan 0.000 0.484 5 G N 0.788 109.714 108.800 0.212 0.000 2.420 5 G HA2 0.608 4.570 3.960 0.003 0.000 0.331 5 G HA3 0.608 4.570 3.960 0.003 0.000 0.331 5 G C -0.819 174.284 174.900 0.337 0.000 1.168 5 G CA -0.540 44.731 45.100 0.286 0.000 0.936 5 G HN 0.668 nan 8.290 nan 0.000 0.479 6 I N 2.455 123.215 120.570 0.317 0.000 2.410 6 I HA 0.242 4.414 4.170 0.003 0.000 0.286 6 I C -0.735 175.531 176.117 0.249 0.000 1.009 6 I CA -0.824 60.633 61.300 0.262 0.000 1.111 6 I CB 1.980 40.066 38.000 0.143 0.000 1.262 6 I HN 0.105 nan 8.210 nan 0.000 0.443 7 I N 5.431 126.127 120.570 0.209 0.000 2.312 7 I HA 0.352 4.524 4.170 0.003 0.000 0.291 7 I C 1.053 177.230 176.117 0.100 0.000 1.031 7 I CA -0.393 60.995 61.300 0.146 0.000 1.293 7 I CB 0.189 38.197 38.000 0.014 0.000 1.403 7 I HN 0.919 nan 8.210 nan 0.000 0.484 8 G N 4.864 113.725 108.800 0.100 0.000 2.356 8 G HA2 -0.120 3.841 3.960 0.003 0.000 0.233 8 G HA3 -0.120 3.841 3.960 0.003 0.000 0.233 8 G C 0.854 175.803 174.900 0.081 0.000 1.105 8 G CA 0.029 45.180 45.100 0.085 0.000 0.861 8 G HN 0.867 nan 8.290 nan 0.000 0.493 9 A N -0.339 122.535 122.820 0.090 0.000 2.121 9 A HA 0.276 4.597 4.320 0.003 0.000 0.218 9 A C 2.314 179.935 177.584 0.063 0.000 1.154 9 A CA 2.438 54.513 52.037 0.064 0.000 0.679 9 A CB -0.314 18.724 19.000 0.063 0.000 0.795 9 A HN 1.607 nan 8.150 nan 0.000 0.458 10 T N -3.257 111.373 114.554 0.126 0.000 3.105 10 T HA 0.425 4.776 4.350 0.003 0.000 0.253 10 T C 0.844 175.607 174.700 0.105 0.000 1.047 10 T CA 0.240 62.466 62.100 0.210 0.000 0.944 10 T CB 0.201 69.324 68.868 0.426 0.000 1.016 10 T HN 0.361 nan 8.240 nan 0.000 0.544 11 G N -0.078 108.723 108.800 0.001 0.000 2.528 11 G HA2 0.437 4.398 3.960 0.003 0.000 0.289 11 G HA3 0.437 4.398 3.960 0.003 0.000 0.289 11 G C 0.081 174.900 174.900 -0.135 0.000 1.192 11 G CA -0.709 44.319 45.100 -0.120 0.000 0.921 11 G HN 0.127 nan 8.290 nan 0.000 0.512 12 Y N 0.005 120.246 120.300 -0.098 0.000 2.274 12 Y HA -0.145 4.406 4.550 0.003 0.000 0.290 12 Y C 3.228 179.053 175.900 -0.125 0.000 1.145 12 Y CA 1.561 59.570 58.100 -0.151 0.000 1.203 12 Y CB -1.009 37.387 38.460 -0.107 0.000 0.984 12 Y HN 0.574 nan 8.280 nan 0.000 0.533 13 T N -3.384 111.212 114.554 0.070 0.000 2.904 13 T HA -0.048 4.304 4.350 0.003 0.000 0.267 13 T C 2.385 177.066 174.700 -0.032 0.000 1.059 13 T CA 1.045 63.152 62.100 0.012 0.000 1.137 13 T CB -0.969 67.913 68.868 0.024 0.000 0.879 13 T HN 0.341 nan 8.240 nan 0.000 0.467 14 G N 1.977 110.760 108.800 -0.028 0.000 2.421 14 G HA2 -0.041 3.920 3.960 0.003 0.000 0.216 14 G HA3 -0.041 3.920 3.960 0.003 0.000 0.216 14 G C 1.529 176.379 174.900 -0.084 0.000 1.171 14 G CA 0.699 45.771 45.100 -0.046 0.000 0.775 14 G HN 0.504 nan 8.290 nan 0.000 0.543 15 L N 0.276 121.430 121.223 -0.115 0.000 2.013 15 L HA -0.112 4.230 4.340 0.003 0.000 0.212 15 L C 2.945 179.745 176.870 -0.116 0.000 1.073 15 L CA 1.328 56.076 54.840 -0.154 0.000 0.753 15 L CB -0.484 41.426 42.059 -0.249 0.000 0.890 15 L HN 0.190 nan 8.230 nan 0.000 0.432 16 E N 0.277 120.417 120.200 -0.098 0.000 2.106 16 E HA -0.163 4.189 4.350 0.003 0.000 0.192 16 E C 2.390 178.922 176.600 -0.113 0.000 0.984 16 E CA 0.955 57.300 56.400 -0.092 0.000 0.806 16 E CB -0.221 29.434 29.700 -0.075 0.000 0.750 16 E HN 0.505 nan 8.360 nan 0.000 0.458 17 L N 0.465 121.596 121.223 -0.153 0.000 2.042 17 L HA -0.198 4.143 4.340 0.003 0.000 0.210 17 L C 2.553 179.314 176.870 -0.180 0.000 1.076 17 L CA 0.857 55.551 54.840 -0.243 0.000 0.749 17 L CB -0.507 41.331 42.059 -0.368 0.000 0.893 17 L HN -0.001 nan 8.230 nan 0.000 0.432 18 V N -0.313 119.527 119.914 -0.123 0.000 2.295 18 V HA -0.312 3.810 4.120 0.003 0.000 0.246 18 V C 2.652 178.703 176.094 -0.071 0.000 1.049 18 V CA 1.981 64.232 62.300 -0.082 0.000 1.024 18 V CB -0.664 31.124 31.823 -0.059 0.000 0.648 18 V HN 0.452 nan 8.190 nan 0.000 0.447 19 R N -0.163 120.289 120.500 -0.079 0.000 2.073 19 R HA -0.141 4.200 4.340 0.003 0.000 0.234 19 R C 2.311 178.566 176.300 -0.075 0.000 1.134 19 R CA 1.715 57.767 56.100 -0.080 0.000 0.952 19 R CB -0.301 29.942 30.300 -0.096 0.000 0.850 19 R HN 0.451 nan 8.270 nan 0.000 0.433 20 L N 0.474 121.661 121.223 -0.060 0.000 2.017 20 L HA -0.201 4.141 4.340 0.003 0.000 0.208 20 L C 2.463 179.361 176.870 0.047 0.000 1.073 20 L CA 1.266 56.109 54.840 0.005 0.000 0.745 20 L CB -0.417 41.660 42.059 0.030 0.000 0.894 20 L HN 0.272 nan 8.230 nan 0.000 0.432 21 L N -0.603 120.614 121.223 -0.010 0.000 2.156 21 L HA -0.143 4.198 4.340 0.003 0.000 0.208 21 L C 2.582 179.472 176.870 0.035 0.000 1.095 21 L CA 0.969 55.814 54.840 0.008 0.000 0.770 21 L CB -0.376 41.639 42.059 -0.074 0.000 0.914 21 L HN 0.174 nan 8.230 nan 0.000 0.439 22 K N 0.139 120.543 120.400 0.006 0.000 2.103 22 K HA -0.220 4.101 4.320 0.003 0.000 0.207 22 K C 1.766 178.381 176.600 0.026 0.000 1.048 22 K CA 1.865 58.157 56.287 0.009 0.000 0.930 22 K CB -0.180 32.312 32.500 -0.012 0.000 0.716 22 K HN 0.208 nan 8.250 nan 0.000 0.444 23 N N 0.062 118.777 118.700 0.026 0.000 2.424 23 N HA -0.112 4.629 4.740 0.003 0.000 0.178 23 N C 0.190 175.744 175.510 0.074 0.000 1.060 23 N CA 0.129 53.193 53.050 0.023 0.000 0.901 23 N CB 0.180 38.645 38.487 -0.035 0.000 0.979 23 N HN 0.115 nan 8.380 nan 0.000 0.451 24 H N 1.455 120.539 119.070 0.023 0.000 2.975 24 H HA 0.060 4.617 4.556 0.003 0.000 0.303 24 H C -1.606 173.739 175.328 0.029 0.000 1.023 24 H CA -1.104 54.969 56.048 0.042 0.000 1.473 24 H CB 1.337 31.120 29.762 0.034 0.000 1.498 24 H HN 0.261 nan 8.280 nan 0.000 0.549 25 P HA -0.034 nan 4.420 nan 0.000 0.229 25 P C 0.033 177.427 177.300 0.157 0.000 1.160 25 P CA 0.943 64.091 63.100 0.079 0.000 0.777 25 P CB 0.504 32.205 31.700 0.002 0.000 0.814 26 E N -0.838 119.577 120.200 0.359 0.000 2.734 26 E HA 0.471 4.823 4.350 0.003 0.000 0.211 26 E C 0.033 176.686 176.600 0.088 0.000 0.991 26 E CA -0.314 56.220 56.400 0.223 0.000 1.065 26 E CB 0.997 30.825 29.700 0.212 0.000 1.047 26 E HN 0.126 nan 8.360 nan 0.000 0.470 27 A N 1.957 124.811 122.820 0.058 0.000 2.556 27 A HA 0.706 5.028 4.320 0.003 0.000 0.294 27 A C -1.249 176.310 177.584 -0.042 0.000 1.091 27 A CA -0.858 51.099 52.037 -0.134 0.000 0.704 27 A CB 1.587 20.340 19.000 -0.412 0.000 1.300 27 A HN 0.130 nan 8.150 nan 0.000 0.406 28 K N 0.680 121.051 120.400 -0.048 0.000 2.527 28 K HA 0.713 5.035 4.320 0.003 0.000 0.260 28 K C -1.565 175.036 176.600 0.001 0.000 0.937 28 K CA -0.678 55.603 56.287 -0.010 0.000 0.826 28 K CB 1.556 34.057 32.500 0.002 0.000 1.359 28 K HN 0.466 nan 8.250 nan 0.000 0.434 29 I N 2.739 123.318 120.570 0.016 0.000 2.452 29 I HA 0.027 4.198 4.170 0.003 0.000 0.287 29 I C 0.841 176.990 176.117 0.053 0.000 1.079 29 I CA -0.024 61.299 61.300 0.039 0.000 1.387 29 I CB 1.215 39.232 38.000 0.028 0.000 1.404 29 I HN 0.982 nan 8.210 nan 0.000 0.522 30 T N 2.205 116.812 114.554 0.088 0.000 3.043 30 T HA 0.193 4.545 4.350 0.003 0.000 0.272 30 T C -0.233 174.587 174.700 0.200 0.000 0.990 30 T CA -0.209 61.956 62.100 0.108 0.000 0.897 30 T CB 0.048 68.970 68.868 0.089 0.000 1.111 30 T HN 0.421 nan 8.240 nan 0.000 0.529 31 Y N 0.439 120.772 120.300 0.054 0.000 2.482 31 Y HA 0.627 5.180 4.550 0.005 0.000 0.334 31 Y C -2.280 173.671 175.900 0.086 0.000 1.091 31 Y CA -1.570 56.573 58.100 0.072 0.000 1.027 31 Y CB 1.552 40.065 38.460 0.089 0.000 1.306 31 Y HN 0.135 nan 8.280 nan 0.000 0.446 32 L N 5.398 126.420 121.223 -0.334 0.000 2.436 32 L HA 0.757 5.098 4.340 0.003 0.000 0.268 32 L C -0.869 175.840 176.870 -0.268 0.000 0.974 32 L CA -0.741 54.011 54.840 -0.147 0.000 0.826 32 L CB 2.319 44.337 42.059 -0.069 0.000 1.291 32 L HN 0.700 nan 8.230 nan 0.000 0.406 33 S N 1.036 116.729 115.700 -0.011 0.000 2.632 33 S HA 0.863 5.334 4.470 0.003 0.000 0.289 33 S C -0.909 173.757 174.600 0.110 0.000 1.115 33 S CA -0.737 57.497 58.200 0.056 0.000 0.889 33 S CB 2.297 65.670 63.200 0.288 0.000 1.116 33 S HN 0.534 nan 8.310 nan 0.000 0.486 34 S N -0.235 115.535 115.700 0.116 0.000 2.562 34 S HA 0.433 4.905 4.470 0.003 0.000 0.274 34 S C 0.208 174.864 174.600 0.092 0.000 1.160 34 S CA -0.811 57.463 58.200 0.122 0.000 0.933 34 S CB 1.278 64.581 63.200 0.172 0.000 1.100 34 S HN 0.784 nan 8.310 nan 0.000 0.468 35 R N 2.005 122.541 120.500 0.061 0.000 2.210 35 R HA 0.073 4.415 4.340 0.003 0.000 0.203 35 R C 1.167 177.435 176.300 -0.053 0.000 1.010 35 R CA 1.096 57.211 56.100 0.025 0.000 1.008 35 R CB -0.335 29.981 30.300 0.027 0.000 0.923 35 R HN 0.576 nan 8.270 nan 0.000 0.469 36 T N -0.427 114.048 114.554 -0.132 0.000 3.010 36 T HA 0.025 4.377 4.350 0.003 0.000 0.252 36 T C 0.453 174.834 174.700 -0.532 0.000 1.047 36 T CA 0.860 62.713 62.100 -0.412 0.000 1.140 36 T CB 0.069 68.547 68.868 -0.651 0.000 0.885 36 T HN 0.191 nan 8.240 nan 0.000 0.464 37 Y N 1.143 121.459 120.300 0.027 0.000 2.716 37 Y HA 0.671 5.221 4.550 -0.001 0.000 0.260 37 Y C 0.780 176.689 175.900 0.015 0.000 1.141 37 Y CA -1.580 56.529 58.100 0.014 0.000 1.168 37 Y CB -0.342 38.124 38.460 0.011 0.000 1.189 37 Y HN 0.097 nan 8.280 nan 0.000 0.549 38 A N 0.310 123.193 122.820 0.106 0.000 2.498 38 A HA 0.427 4.749 4.320 0.003 0.000 0.239 38 A C 1.660 179.280 177.584 0.061 0.000 1.068 38 A CA 1.038 53.120 52.037 0.075 0.000 0.766 38 A CB -0.522 18.512 19.000 0.057 0.000 1.003 38 A HN 1.091 nan 8.150 nan 0.000 0.497 39 G N 1.048 109.874 108.800 0.043 0.000 2.199 39 G HA2 -0.204 3.758 3.960 0.003 0.000 0.254 39 G HA3 -0.204 3.758 3.960 0.003 0.000 0.254 39 G C 0.316 175.237 174.900 0.035 0.000 0.982 39 G CA 0.694 45.814 45.100 0.032 0.000 0.632 39 G HN 0.755 nan 8.290 nan 0.000 0.529 40 K N 0.796 121.228 120.400 0.053 0.000 2.118 40 K HA 0.455 4.777 4.320 0.003 0.000 0.254 40 K C 0.473 177.085 176.600 0.021 0.000 0.961 40 K CA -0.668 55.642 56.287 0.039 0.000 0.876 40 K CB 1.333 33.868 32.500 0.059 0.000 1.077 40 K HN 0.273 nan 8.250 nan 0.000 0.440 41 K N 1.587 121.989 120.400 0.003 0.000 2.326 41 K HA 0.010 4.331 4.320 0.003 0.000 0.275 41 K C 1.336 177.934 176.600 -0.002 0.000 1.018 41 K CA -0.359 55.928 56.287 -0.000 0.000 0.962 41 K CB 0.520 33.017 32.500 -0.004 0.000 0.953 41 K HN 0.280 nan 8.250 nan 0.000 0.475 42 L N 3.786 125.019 121.223 0.016 0.000 2.013 42 L HA -0.236 4.105 4.340 0.003 0.000 0.212 42 L C 2.190 179.087 176.870 0.045 0.000 1.073 42 L CA 1.978 56.846 54.840 0.046 0.000 0.753 42 L CB -0.662 41.433 42.059 0.060 0.000 0.890 42 L HN 0.832 nan 8.230 nan 0.000 0.432 43 E N -1.165 119.052 120.200 0.028 0.000 2.338 43 E HA -0.237 4.114 4.350 0.003 0.000 0.197 43 E C 1.578 178.163 176.600 -0.026 0.000 1.007 43 E CA 1.245 57.657 56.400 0.021 0.000 0.849 43 E CB -0.407 29.302 29.700 0.015 0.000 0.774 43 E HN 0.691 nan 8.360 nan 0.000 0.506 44 E N 0.346 120.514 120.200 -0.053 0.000 2.208 44 E HA -0.101 4.251 4.350 0.003 0.000 0.193 44 E C 1.816 178.301 176.600 -0.193 0.000 0.988 44 E CA 0.621 56.966 56.400 -0.092 0.000 0.828 44 E CB 0.135 29.794 29.700 -0.068 0.000 0.763 44 E HN 0.386 nan 8.360 nan 0.000 0.478 45 I N -0.336 120.065 120.570 -0.283 0.000 2.494 45 I HA -0.020 4.152 4.170 0.003 0.000 0.250 45 I C 0.445 176.075 176.117 -0.812 0.000 1.112 45 I CA 0.908 61.822 61.300 -0.644 0.000 1.438 45 I CB -0.231 37.253 38.000 -0.860 0.000 1.111 45 I HN -0.063 nan 8.210 nan 0.000 0.431 46 F N 1.401 121.280 119.950 -0.118 0.000 2.691 46 F HA 0.380 4.910 4.527 0.004 0.000 0.371 46 F C -1.818 173.955 175.800 -0.045 0.000 1.159 46 F CA -1.883 56.079 58.000 -0.063 0.000 1.174 46 F CB 0.750 39.726 39.000 -0.040 0.000 1.419 46 F HN -0.185 nan 8.300 nan 0.000 0.514 47 P HA -0.212 nan 4.420 nan 0.000 0.218 47 P C 1.866 179.202 177.300 0.060 0.000 1.148 47 P CA 1.797 64.924 63.100 0.045 0.000 0.822 47 P CB 0.159 31.868 31.700 0.014 0.000 0.784 48 S N -0.732 115.020 115.700 0.086 0.000 2.420 48 S HA -0.218 4.253 4.470 0.003 0.000 0.237 48 S C 1.896 176.519 174.600 0.038 0.000 1.023 48 S CA 2.141 60.376 58.200 0.057 0.000 0.991 48 S CB -2.124 61.114 63.200 0.063 0.000 0.792 48 S HN 0.344 nan 8.310 nan 0.000 0.488 49 T N 0.107 114.696 114.554 0.058 0.000 2.951 49 T HA 0.169 4.520 4.350 0.003 0.000 0.268 49 T C 1.126 175.834 174.700 0.014 0.000 1.073 49 T CA 0.765 62.880 62.100 0.025 0.000 1.134 49 T CB -1.042 67.851 68.868 0.042 0.000 0.884 49 T HN 0.574 nan 8.240 nan 0.000 0.479 50 L N 0.255 121.491 121.223 0.021 0.000 3.737 50 L HA -0.158 4.183 4.340 0.003 0.000 0.418 50 L C -0.077 176.798 176.870 0.008 0.000 1.216 50 L CA 0.340 55.186 54.840 0.010 0.000 0.915 50 L CB -1.663 40.397 42.059 0.001 0.000 1.834 50 L HN 0.423 nan 8.230 nan 0.000 0.943 51 E N 0.956 121.164 120.200 0.014 0.000 2.182 51 E HA 0.284 4.635 4.350 0.003 0.000 0.258 51 E C 0.871 177.477 176.600 0.010 0.000 0.879 51 E CA -0.500 55.907 56.400 0.011 0.000 0.754 51 E CB 0.781 30.488 29.700 0.012 0.000 1.162 51 E HN 0.277 nan 8.360 nan 0.000 0.419 52 N N 2.013 120.716 118.700 0.005 0.000 2.412 52 N HA -0.009 4.733 4.740 0.003 0.000 0.184 52 N C -0.348 175.162 175.510 0.000 0.000 1.101 52 N CA -0.118 52.934 53.050 0.003 0.000 0.881 52 N CB 0.057 38.544 38.487 0.001 0.000 0.969 52 N HN 0.160 nan 8.380 nan 0.000 0.459 53 S N 0.881 116.581 115.700 -0.001 0.000 2.558 53 S HA 0.081 4.552 4.470 0.003 0.000 0.288 53 S C 0.571 175.165 174.600 -0.011 0.000 1.318 53 S CA -0.356 57.839 58.200 -0.008 0.000 1.056 53 S CB 0.441 63.633 63.200 -0.013 0.000 0.853 53 S HN 0.245 nan 8.310 nan 0.000 0.505 54 I N 2.639 123.198 120.570 -0.018 0.000 2.496 54 I HA 0.111 4.282 4.170 0.003 0.000 0.285 54 I C 0.045 176.139 176.117 -0.037 0.000 1.080 54 I CA -0.225 61.065 61.300 -0.017 0.000 1.404 54 I CB 0.423 38.415 38.000 -0.013 0.000 1.403 54 I HN 0.425 nan 8.210 nan 0.000 0.539 55 L N 6.383 127.597 121.223 -0.015 0.000 2.361 55 L HA 0.161 4.503 4.340 0.003 0.000 0.278 55 L C 0.448 177.294 176.870 -0.041 0.000 1.113 55 L CA 0.075 54.903 54.840 -0.021 0.000 0.849 55 L CB 0.482 42.570 42.059 0.050 0.000 1.155 55 L HN 0.633 nan 8.230 nan 0.000 0.452 56 S N 1.810 117.434 115.700 -0.126 0.000 2.632 56 S HA 0.188 4.660 4.470 0.003 0.000 0.267 56 S C -0.161 174.450 174.600 0.018 0.000 1.276 56 S CA -0.632 57.502 58.200 -0.109 0.000 0.998 56 S CB 1.409 64.415 63.200 -0.323 0.000 0.953 56 S HN 0.520 nan 8.310 nan 0.000 0.547 57 E N 0.975 121.215 120.200 0.066 0.000 2.200 57 E HA 0.293 4.644 4.350 0.003 0.000 0.283 57 E C -0.815 175.908 176.600 0.205 0.000 1.015 57 E CA -0.585 55.891 56.400 0.127 0.000 0.819 57 E CB 0.334 30.085 29.700 0.084 0.000 1.081 57 E HN 0.375 nan 8.360 nan 0.000 0.397 58 F N 4.450 124.491 119.950 0.152 0.000 2.608 58 F HA 0.171 4.699 4.527 0.002 0.000 0.380 58 F C -0.359 175.539 175.800 0.164 0.000 1.083 58 F CA 0.403 58.537 58.000 0.223 0.000 1.266 58 F CB 0.513 39.612 39.000 0.165 0.000 1.076 58 F HN 0.385 nan 8.300 nan 0.000 0.574 59 D N 8.271 128.227 120.400 -0.740 0.000 2.736 59 D HA 0.290 4.931 4.640 0.003 0.000 0.243 59 D C -2.309 173.451 176.300 -0.899 0.000 1.304 59 D CA -1.961 51.594 54.000 -0.742 0.000 0.934 59 D CB 2.401 43.056 40.800 -0.241 0.000 1.382 59 D HN 0.175 nan 8.370 nan 0.000 0.571 60 P HA -0.092 nan 4.420 nan 0.000 0.218 60 P C 1.113 178.262 177.300 -0.251 0.000 1.148 60 P CA 0.793 63.636 63.100 -0.429 0.000 0.822 60 P CB 0.594 32.185 31.700 -0.182 0.000 0.784 61 E N 0.271 120.341 120.200 -0.216 0.000 2.077 61 E HA -0.177 4.174 4.350 0.003 0.000 0.193 61 E C 1.801 178.320 176.600 -0.136 0.000 0.989 61 E CA 1.337 57.655 56.400 -0.136 0.000 0.800 61 E CB -0.369 29.272 29.700 -0.099 0.000 0.746 61 E HN 0.369 nan 8.360 nan 0.000 0.452 62 K N 0.280 120.579 120.400 -0.168 0.000 2.062 62 K HA -0.042 4.280 4.320 0.003 0.000 0.205 62 K C 2.292 178.741 176.600 -0.252 0.000 1.051 62 K CA 0.766 56.979 56.287 -0.123 0.000 0.941 62 K CB -0.090 32.419 32.500 0.015 0.000 0.719 62 K HN -0.089 nan 8.250 nan 0.000 0.440 63 V N 1.108 120.741 119.914 -0.467 0.000 2.233 63 V HA -0.283 3.839 4.120 0.003 0.000 0.247 63 V C 2.138 178.117 176.094 -0.192 0.000 1.050 63 V CA 1.987 64.017 62.300 -0.450 0.000 1.010 63 V CB -0.468 31.152 31.823 -0.338 0.000 0.637 63 V HN 0.270 nan 8.190 nan 0.000 0.444 64 S N -0.689 114.927 115.700 -0.139 0.000 2.400 64 S HA -0.255 4.217 4.470 0.003 0.000 0.232 64 S C 2.010 176.574 174.600 -0.061 0.000 1.025 64 S CA 1.980 60.132 58.200 -0.080 0.000 0.993 64 S CB -0.301 62.858 63.200 -0.067 0.000 0.808 64 S HN 0.536 nan 8.310 nan 0.000 0.478 65 K N 1.917 122.277 120.400 -0.066 0.000 2.076 65 K HA 0.099 4.421 4.320 0.003 0.000 0.204 65 K C 1.117 177.704 176.600 -0.020 0.000 1.051 65 K CA 1.273 57.538 56.287 -0.037 0.000 0.949 65 K CB -0.109 32.373 32.500 -0.030 0.000 0.726 65 K HN 0.173 nan 8.250 nan 0.000 0.443 66 N N -1.013 117.673 118.700 -0.024 0.000 2.205 66 N HA 0.103 4.844 4.740 0.003 0.000 0.201 66 N C -0.746 174.774 175.510 0.016 0.000 1.128 66 N CA 0.086 53.145 53.050 0.014 0.000 0.867 66 N CB 0.414 38.940 38.487 0.066 0.000 0.996 66 N HN 0.067 nan 8.380 nan 0.000 0.503 67 C N 0.122 119.416 119.300 -0.009 0.000 2.626 67 C HA 0.390 4.851 4.460 0.003 0.000 0.310 67 C C 1.011 176.000 174.990 -0.001 0.000 1.191 67 C CA -0.931 58.086 59.018 -0.002 0.000 1.517 67 C CB 2.591 30.326 27.740 -0.008 0.000 2.102 67 C HN 0.274 nan 8.230 nan 0.000 0.479 68 D N 0.170 120.571 120.400 0.002 0.000 2.301 68 D HA 0.098 4.740 4.640 0.003 0.000 0.206 68 D C 0.298 176.680 176.300 0.137 0.000 0.979 68 D CA 1.039 55.079 54.000 0.067 0.000 0.874 68 D CB 0.773 41.599 40.800 0.044 0.000 0.968 68 D HN 0.333 nan 8.370 nan 0.000 0.510 69 V N 0.647 120.579 119.914 0.029 0.000 3.007 69 V HA 0.551 4.673 4.120 0.003 0.000 0.311 69 V C -2.013 174.016 176.094 -0.108 0.000 1.120 69 V CA -0.862 61.422 62.300 -0.027 0.000 0.980 69 V CB 2.909 34.709 31.823 -0.038 0.000 1.033 69 V HN -0.074 nan 8.190 nan 0.000 0.429 70 L N 4.941 126.040 121.223 -0.207 0.000 2.439 70 L HA 0.680 5.021 4.340 0.003 0.000 0.270 70 L C -1.443 175.292 176.870 -0.225 0.000 0.972 70 L CA 0.027 54.802 54.840 -0.108 0.000 0.836 70 L CB 1.697 43.731 42.059 -0.041 0.000 1.255 70 L HN 0.566 nan 8.230 nan 0.000 0.404 71 F N 2.387 122.357 119.950 0.033 0.000 2.394 71 F HA 0.652 5.180 4.527 0.002 0.000 0.340 71 F C 0.752 176.572 175.800 0.033 0.000 1.105 71 F CA -0.267 57.751 58.000 0.029 0.000 1.124 71 F CB 1.873 40.889 39.000 0.027 0.000 1.145 71 F HN 0.519 nan 8.300 nan 0.000 0.505 72 T N 0.223 114.889 114.554 0.186 0.000 2.841 72 T HA 0.793 5.145 4.350 0.003 0.000 0.285 72 T C -0.724 174.051 174.700 0.125 0.000 0.991 72 T CA -0.887 61.283 62.100 0.118 0.000 0.966 72 T CB 1.561 70.468 68.868 0.064 0.000 0.962 72 T HN 0.812 nan 8.240 nan 0.000 0.438 73 A N 4.692 127.571 122.820 0.099 0.000 2.709 73 A HA 0.718 5.040 4.320 0.003 0.000 0.332 73 A C -0.527 177.098 177.584 0.069 0.000 1.241 73 A CA -0.706 51.385 52.037 0.090 0.000 0.782 73 A CB 0.026 19.073 19.000 0.078 0.000 1.109 73 A HN 0.882 nan 8.150 nan 0.000 0.472 74 L N 1.175 122.441 121.223 0.073 0.000 2.256 74 L HA 0.620 4.962 4.340 0.003 0.000 0.261 74 L C -2.137 174.783 176.870 0.082 0.000 1.022 74 L CA -2.399 52.477 54.840 0.059 0.000 0.828 74 L CB 1.728 43.808 42.059 0.035 0.000 1.374 74 L HN 0.377 nan 8.230 nan 0.000 0.436 75 P HA 0.209 nan 4.420 nan 0.000 0.272 75 P C -0.897 176.476 177.300 0.122 0.000 1.230 75 P CA -0.498 62.660 63.100 0.097 0.000 0.788 75 P CB 0.441 32.188 31.700 0.077 0.000 0.949 76 A N 1.219 124.136 122.820 0.161 0.000 2.567 76 A HA 0.392 4.714 4.320 0.003 0.000 0.240 76 A C 1.505 179.198 177.584 0.182 0.000 1.053 76 A CA 0.892 53.056 52.037 0.211 0.000 0.755 76 A CB -1.397 17.786 19.000 0.306 0.000 0.978 76 A HN 0.920 nan 8.150 nan 0.000 0.507 77 G N 1.264 110.173 108.800 0.182 0.000 2.317 77 G HA2 -0.067 3.894 3.960 0.003 0.000 0.227 77 G HA3 -0.067 3.894 3.960 0.003 0.000 0.227 77 G C 1.415 176.388 174.900 0.122 0.000 1.042 77 G CA 1.066 46.249 45.100 0.138 0.000 0.623 77 G HN 1.960 nan 8.290 nan 0.000 0.509 78 A N 0.529 123.412 122.820 0.104 0.000 1.902 78 A HA 0.237 4.558 4.320 0.003 0.000 0.217 78 A C 2.570 180.196 177.584 0.069 0.000 1.181 78 A CA 2.969 55.052 52.037 0.077 0.000 0.623 78 A CB -0.778 18.253 19.000 0.053 0.000 0.818 78 A HN 1.418 nan 8.150 nan 0.000 0.443 79 S N -2.119 113.636 115.700 0.091 0.000 2.383 79 S HA -0.179 4.293 4.470 0.003 0.000 0.227 79 S C 1.863 176.577 174.600 0.190 0.000 1.026 79 S CA 1.494 59.771 58.200 0.128 0.000 0.981 79 S CB -0.538 62.787 63.200 0.207 0.000 0.818 79 S HN 0.620 nan 8.310 nan 0.000 0.472 80 Y N 2.391 122.685 120.300 -0.011 0.000 2.128 80 Y HA -0.150 4.401 4.550 0.003 0.000 0.284 80 Y C 2.098 178.039 175.900 0.069 0.000 1.154 80 Y CA 2.252 60.324 58.100 -0.047 0.000 1.149 80 Y CB -0.575 37.727 38.460 -0.264 0.000 0.976 80 Y HN 0.297 nan 8.280 nan 0.000 0.505 81 D N 0.133 120.616 120.400 0.138 0.000 2.092 81 D HA -0.193 4.448 4.640 0.003 0.000 0.193 81 D C 2.182 178.501 176.300 0.032 0.000 0.994 81 D CA 1.957 56.007 54.000 0.084 0.000 0.828 81 D CB -0.756 40.109 40.800 0.109 0.000 0.963 81 D HN 0.497 nan 8.370 nan 0.000 0.450 82 L N -0.314 120.933 121.223 0.041 0.000 2.201 82 L HA -0.060 4.282 4.340 0.003 0.000 0.212 82 L C 2.057 178.952 176.870 0.042 0.000 1.105 82 L CA 1.152 56.025 54.840 0.054 0.000 0.775 82 L CB -0.860 41.167 42.059 -0.053 0.000 0.913 82 L HN -0.164 nan 8.230 nan 0.000 0.440 83 V N 0.631 120.549 119.914 0.008 0.000 2.490 83 V HA -0.263 3.858 4.120 0.003 0.000 0.250 83 V C 3.441 179.496 176.094 -0.065 0.000 1.061 83 V CA 2.259 64.544 62.300 -0.025 0.000 1.064 83 V CB -1.365 30.466 31.823 0.013 0.000 0.670 83 V HN 0.725 nan 8.190 nan 0.000 0.461 84 R N 0.338 120.786 120.500 -0.087 0.000 2.081 84 R HA -0.158 4.184 4.340 0.003 0.000 0.235 84 R C 2.211 178.493 176.300 -0.029 0.000 1.131 84 R CA 2.089 58.143 56.100 -0.076 0.000 0.960 84 R CB -1.601 28.654 30.300 -0.076 0.000 0.856 84 R HN 0.707 nan 8.270 nan 0.000 0.436 85 E N 0.121 120.324 120.200 0.005 0.000 2.472 85 E HA 0.333 4.685 4.350 0.003 0.000 0.200 85 E C 0.582 177.189 176.600 0.012 0.000 1.046 85 E CA 0.727 57.140 56.400 0.022 0.000 0.871 85 E CB -0.191 29.547 29.700 0.062 0.000 0.806 85 E HN 0.439 nan 8.360 nan 0.000 0.533 86 L N 0.202 121.427 121.223 0.003 0.000 2.344 86 L HA 0.557 4.899 4.340 0.003 0.000 0.272 86 L C -0.067 176.782 176.870 -0.036 0.000 1.035 86 L CA -0.669 54.165 54.840 -0.010 0.000 0.807 86 L CB 2.169 44.227 42.059 -0.003 0.000 1.237 86 L HN 0.079 nan 8.230 nan 0.000 0.442 87 K N 0.679 121.055 120.400 -0.039 0.000 2.502 87 K HA 0.600 4.921 4.320 0.003 0.000 0.257 87 K C 0.104 176.676 176.600 -0.046 0.000 0.938 87 K CA -0.354 55.905 56.287 -0.046 0.000 0.819 87 K CB 1.964 34.441 32.500 -0.039 0.000 1.333 87 K HN 0.671 nan 8.250 nan 0.000 0.434 88 G N 0.284 109.053 108.800 -0.051 0.000 2.160 88 G HA2 -0.213 3.748 3.960 0.003 0.000 0.251 88 G HA3 -0.213 3.748 3.960 0.003 0.000 0.251 88 G C -0.408 174.470 174.900 -0.037 0.000 1.008 88 G CA 0.158 45.232 45.100 -0.043 0.000 0.724 88 G HN 0.294 nan 8.290 nan 0.000 0.514 89 V N 0.544 120.427 119.914 -0.052 0.000 2.531 89 V HA 0.426 4.547 4.120 0.003 0.000 0.301 89 V C 0.503 176.550 176.094 -0.079 0.000 1.034 89 V CA -1.308 60.966 62.300 -0.043 0.000 0.865 89 V CB 1.840 33.634 31.823 -0.047 0.000 0.995 89 V HN 0.318 nan 8.190 nan 0.000 0.424 90 K N 4.609 124.971 120.400 -0.062 0.000 2.258 90 K HA 0.579 4.901 4.320 0.003 0.000 0.264 90 K C -0.837 175.664 176.600 -0.166 0.000 1.007 90 K CA -0.171 56.037 56.287 -0.132 0.000 0.941 90 K CB 1.061 33.476 32.500 -0.142 0.000 0.966 90 K HN 0.490 nan 8.250 nan 0.000 0.480 91 I N 3.248 123.679 120.570 -0.231 0.000 2.533 91 I HA 0.362 4.534 4.170 0.003 0.000 0.290 91 I C -0.504 175.448 176.117 -0.275 0.000 1.056 91 I CA -0.777 60.368 61.300 -0.258 0.000 1.057 91 I CB 1.670 39.493 38.000 -0.295 0.000 1.240 91 I HN 0.431 nan 8.210 nan 0.000 0.423 92 I N 4.377 124.785 120.570 -0.269 0.000 2.493 92 I HA 0.196 4.367 4.170 0.003 0.000 0.279 92 I C -0.915 175.187 176.117 -0.025 0.000 1.045 92 I CA -0.389 60.803 61.300 -0.180 0.000 1.106 92 I CB 1.733 39.564 38.000 -0.281 0.000 1.216 92 I HN 0.480 nan 8.210 nan 0.000 0.459 93 D N 5.348 125.776 120.400 0.047 0.000 2.249 93 D HA 0.298 4.939 4.640 0.003 0.000 0.246 93 D C 0.517 176.906 176.300 0.148 0.000 1.114 93 D CA -0.231 53.861 54.000 0.155 0.000 0.854 93 D CB 1.655 42.650 40.800 0.326 0.000 1.132 93 D HN 0.311 nan 8.370 nan 0.000 0.461 94 L N 3.031 124.343 121.223 0.150 0.000 2.341 94 L HA 0.281 4.623 4.340 0.003 0.000 0.214 94 L C 1.724 178.673 176.870 0.131 0.000 1.115 94 L CA 0.675 55.591 54.840 0.126 0.000 0.820 94 L CB -0.426 41.706 42.059 0.121 0.000 0.944 94 L HN 0.531 nan 8.230 nan 0.000 0.452 95 G N -1.586 107.305 108.800 0.151 0.000 2.485 95 G HA2 0.355 4.316 3.960 0.003 0.000 0.260 95 G HA3 0.355 4.316 3.960 0.003 0.000 0.260 95 G C 0.664 175.659 174.900 0.158 0.000 1.459 95 G CA 0.214 45.413 45.100 0.165 0.000 1.060 95 G HN 0.218 nan 8.290 nan 0.000 0.546 96 A N -1.506 121.390 122.820 0.127 0.000 2.390 96 A HA 0.269 4.591 4.320 0.003 0.000 0.232 96 A C 1.552 179.183 177.584 0.077 0.000 1.233 96 A CA 0.814 52.911 52.037 0.101 0.000 0.907 96 A CB 0.134 19.045 19.000 -0.149 0.000 0.967 96 A HN 0.385 nan 8.150 nan 0.000 0.512 97 D N -0.227 120.118 120.400 -0.091 0.000 2.221 97 D HA -0.122 4.519 4.640 0.003 0.000 0.204 97 D C 0.424 176.301 176.300 -0.706 0.000 0.982 97 D CA 1.467 55.106 54.000 -0.601 0.000 0.857 97 D CB -0.222 40.217 40.800 -0.601 0.000 0.934 97 D HN 0.567 nan 8.370 nan 0.000 0.475 98 F N -0.901 119.128 119.950 0.131 0.000 2.724 98 F HA 0.355 4.883 4.527 0.002 0.000 0.310 98 F C 1.725 177.651 175.800 0.210 0.000 1.107 98 F CA -0.472 57.653 58.000 0.209 0.000 1.218 98 F CB 0.306 39.366 39.000 0.100 0.000 1.042 98 F HN -0.253 nan 8.300 nan 0.000 0.540 99 R N -0.269 120.410 120.500 0.298 0.000 2.153 99 R HA 0.039 4.381 4.340 0.003 0.000 0.218 99 R C -0.116 176.202 176.300 0.030 0.000 1.072 99 R CA 0.766 56.985 56.100 0.200 0.000 0.990 99 R CB -0.027 30.283 30.300 0.016 0.000 0.889 99 R HN 0.077 nan 8.270 nan 0.000 0.452 100 F N 0.831 120.911 119.950 0.216 0.000 2.394 100 F HA 0.083 4.611 4.527 0.002 0.000 0.340 100 F C 1.210 177.133 175.800 0.204 0.000 1.105 100 F CA -0.508 57.575 58.000 0.139 0.000 1.124 100 F CB 1.091 40.139 39.000 0.079 0.000 1.145 100 F HN -0.175 nan 8.300 nan 0.000 0.505 101 D N 0.029 120.585 120.400 0.259 0.000 2.149 101 D HA -0.110 4.532 4.640 0.003 0.000 0.201 101 D C 0.255 176.710 176.300 0.258 0.000 0.972 101 D CA 1.322 55.459 54.000 0.228 0.000 0.835 101 D CB -0.048 40.812 40.800 0.100 0.000 0.966 101 D HN 0.374 nan 8.370 nan 0.000 0.476 102 D N 0.187 120.718 120.400 0.217 0.000 2.392 102 D HA 0.110 4.752 4.640 0.003 0.000 0.228 102 D C -1.749 174.548 176.300 -0.006 0.000 1.074 102 D CA -2.279 51.792 54.000 0.119 0.000 0.838 102 D CB 2.015 42.877 40.800 0.103 0.000 1.067 102 D HN -0.105 nan 8.370 nan 0.000 0.511 103 P HA -0.014 nan 4.420 nan 0.000 0.226 103 P C 1.274 178.447 177.300 -0.212 0.000 1.153 103 P CA 0.444 63.260 63.100 -0.474 0.000 0.777 103 P CB 0.339 31.628 31.700 -0.684 0.000 0.794 104 G N 0.573 109.311 108.800 -0.103 0.000 2.408 104 G HA2 -0.175 3.786 3.960 0.003 0.000 0.217 104 G HA3 -0.175 3.786 3.960 0.003 0.000 0.217 104 G C 1.653 176.525 174.900 -0.045 0.000 1.150 104 G CA 0.515 45.580 45.100 -0.058 0.000 0.776 104 G HN 0.160 nan 8.290 nan 0.000 0.542 105 V N -0.010 119.885 119.914 -0.032 0.000 2.343 105 V HA -0.217 3.904 4.120 0.003 0.000 0.247 105 V C 2.277 178.252 176.094 -0.198 0.000 1.051 105 V CA 1.815 64.104 62.300 -0.019 0.000 1.036 105 V CB -0.769 31.080 31.823 0.043 0.000 0.654 105 V HN 0.500 nan 8.190 nan 0.000 0.451 106 Y N 1.255 121.199 120.300 -0.593 0.000 2.165 106 Y HA -0.290 4.262 4.550 0.002 0.000 0.286 106 Y C 2.814 178.599 175.900 -0.191 0.000 1.155 106 Y CA 2.367 60.082 58.100 -0.642 0.000 1.164 106 Y CB -0.242 37.852 38.460 -0.611 0.000 0.978 106 Y HN 0.057 nan 8.280 nan 0.000 0.513 107 R N 0.497 120.968 120.500 -0.049 0.000 2.092 107 R HA -0.211 4.130 4.340 0.003 0.000 0.231 107 R C 2.354 178.570 176.300 -0.139 0.000 1.119 107 R CA 1.776 57.836 56.100 -0.067 0.000 0.970 107 R CB -0.403 29.870 30.300 -0.045 0.000 0.864 107 R HN 0.573 nan 8.270 nan 0.000 0.440 108 E N -0.832 119.288 120.200 -0.132 0.000 2.118 108 E HA -0.216 4.136 4.350 0.003 0.000 0.195 108 E C 1.072 177.423 176.600 -0.414 0.000 0.992 108 E CA 1.602 57.853 56.400 -0.249 0.000 0.804 108 E CB -0.032 29.535 29.700 -0.222 0.000 0.741 108 E HN 0.465 nan 8.360 nan 0.000 0.458 109 W N -1.942 119.201 121.300 -0.263 0.000 2.915 109 W HA 0.173 4.834 4.660 0.002 0.000 0.276 109 W C 0.977 177.177 176.519 -0.532 0.000 1.215 109 W CA -0.234 56.909 57.345 -0.338 0.000 1.514 109 W CB 0.368 29.650 29.460 -0.297 0.000 1.017 109 W HN 0.083 nan 8.180 nan 0.000 0.598 110 Y N -0.795 119.288 120.300 -0.362 0.000 2.430 110 Y HA 0.361 4.913 4.550 0.002 0.000 0.248 110 Y C 2.054 177.751 175.900 -0.338 0.000 1.108 110 Y CA 0.542 58.358 58.100 -0.473 0.000 1.264 110 Y CB 0.541 38.349 38.460 -1.086 0.000 1.172 110 Y HN -0.009 nan 8.280 nan 0.000 0.520 111 G N 0.708 109.411 108.800 -0.162 0.000 2.253 111 G HA2 -0.342 3.620 3.960 0.003 0.000 0.251 111 G HA3 -0.342 3.620 3.960 0.003 0.000 0.251 111 G C 0.460 175.337 174.900 -0.039 0.000 0.998 111 G CA 0.377 45.417 45.100 -0.099 0.000 0.621 111 G HN 0.324 nan 8.290 nan 0.000 0.524 112 K N 1.228 121.638 120.400 0.017 0.000 2.143 112 K HA 0.516 4.838 4.320 0.003 0.000 0.272 112 K C -0.045 176.594 176.600 0.065 0.000 1.001 112 K CA -0.596 55.736 56.287 0.075 0.000 0.915 112 K CB 0.842 33.426 32.500 0.140 0.000 1.047 112 K HN 0.184 nan 8.250 nan 0.000 0.458 113 E N 4.568 124.765 120.200 -0.005 0.000 2.289 113 E HA 0.099 4.451 4.350 0.003 0.000 0.278 113 E C -0.847 175.656 176.600 -0.162 0.000 1.032 113 E CA -0.398 55.967 56.400 -0.059 0.000 0.854 113 E CB 0.684 30.365 29.700 -0.033 0.000 1.046 113 E HN 0.544 nan 8.360 nan 0.000 0.409 114 L N 4.707 125.741 121.223 -0.315 0.000 2.417 114 L HA 0.193 4.535 4.340 0.003 0.000 0.258 114 L C 0.117 176.915 176.870 -0.121 0.000 1.088 114 L CA -0.621 53.858 54.840 -0.600 0.000 0.975 114 L CB 0.507 41.903 42.059 -1.105 0.000 1.341 114 L HN 0.399 nan 8.230 nan 0.000 0.431 115 S N 0.079 115.822 115.700 0.072 0.000 2.564 115 S HA 0.465 4.937 4.470 0.003 0.000 0.278 115 S C 1.291 176.049 174.600 0.264 0.000 1.333 115 S CA 0.104 58.391 58.200 0.145 0.000 1.048 115 S CB 1.456 64.725 63.200 0.115 0.000 0.900 115 S HN 0.882 nan 8.310 nan 0.000 0.505 116 G N 0.811 109.734 108.800 0.204 0.000 2.159 116 G HA2 -0.351 3.611 3.960 0.003 0.000 0.256 116 G HA3 -0.351 3.611 3.960 0.003 0.000 0.256 116 G C 0.336 175.388 174.900 0.252 0.000 0.977 116 G CA 0.430 45.646 45.100 0.194 0.000 0.652 116 G HN 0.853 nan 8.290 nan 0.000 0.531 117 Y N 1.314 121.715 120.300 0.169 0.000 2.256 117 Y HA -0.078 4.474 4.550 0.002 0.000 0.288 117 Y C 2.492 178.468 175.900 0.126 0.000 1.155 117 Y CA 2.351 60.561 58.100 0.183 0.000 1.203 117 Y CB 0.232 38.738 38.460 0.076 0.000 0.980 117 Y HN 0.371 nan 8.280 nan 0.000 0.530 118 E N -0.336 119.973 120.200 0.181 0.000 2.427 118 E HA -0.094 4.258 4.350 0.003 0.000 0.196 118 E C 1.263 177.873 176.600 0.017 0.000 1.028 118 E CA 0.427 56.879 56.400 0.086 0.000 0.864 118 E CB -0.274 29.489 29.700 0.105 0.000 0.813 118 E HN 0.603 nan 8.360 nan 0.000 0.514 119 N N 0.511 119.222 118.700 0.019 0.000 2.446 119 N HA 0.011 4.753 4.740 0.003 0.000 0.179 119 N C 0.664 176.142 175.510 -0.053 0.000 1.054 119 N CA 0.275 53.319 53.050 -0.011 0.000 0.905 119 N CB 0.487 38.976 38.487 0.005 0.000 0.973 119 N HN 0.224 nan 8.380 nan 0.000 0.448 120 I N 1.345 121.860 120.570 -0.091 0.000 2.352 120 I HA 0.082 4.253 4.170 0.003 0.000 0.290 120 I C 0.174 176.189 176.117 -0.169 0.000 1.036 120 I CA -0.508 60.709 61.300 -0.140 0.000 1.336 120 I CB 0.700 38.616 38.000 -0.140 0.000 1.407 120 I HN -0.419 nan 8.210 nan 0.000 0.497 121 K N 6.639 126.949 120.400 -0.149 0.000 2.184 121 K HA 0.213 4.534 4.320 0.003 0.000 0.259 121 K C -0.528 175.977 176.600 -0.159 0.000 1.119 121 K CA -0.438 55.768 56.287 -0.134 0.000 0.991 121 K CB -0.068 32.365 32.500 -0.111 0.000 1.522 121 K HN 0.425 nan 8.250 nan 0.000 0.405 122 R N -0.103 120.307 120.500 -0.151 0.000 2.787 122 R HA 0.786 5.127 4.340 0.003 0.000 0.271 122 R C -0.793 175.468 176.300 -0.065 0.000 0.993 122 R CA -1.058 54.967 56.100 -0.126 0.000 0.993 122 R CB 0.697 30.956 30.300 -0.068 0.000 1.155 122 R HN -0.022 nan 8.270 nan 0.000 0.486 123 V N 0.860 120.751 119.914 -0.039 0.000 2.888 123 V HA 0.288 4.409 4.120 0.003 0.000 0.309 123 V C -1.458 174.668 176.094 0.053 0.000 1.114 123 V CA -0.994 61.293 62.300 -0.021 0.000 0.940 123 V CB 1.981 33.776 31.823 -0.047 0.000 1.021 123 V HN 0.738 nan 8.190 nan 0.000 0.426 124 Y N 2.193 122.442 120.300 -0.085 0.000 2.480 124 Y HA 0.491 5.042 4.550 0.003 0.000 0.341 124 Y C 1.108 177.054 175.900 0.077 0.000 1.031 124 Y CA 0.078 58.170 58.100 -0.013 0.000 1.295 124 Y CB 1.203 39.645 38.460 -0.030 0.000 1.162 124 Y HN 0.750 nan 8.280 nan 0.000 0.523 125 G N 7.329 115.990 108.800 -0.231 0.000 3.541 125 G HA2 0.230 4.192 3.960 0.003 0.000 0.253 125 G HA3 0.230 4.192 3.960 0.003 0.000 0.253 125 G C -0.868 173.937 174.900 -0.159 0.000 1.017 125 G CA -0.394 44.629 45.100 -0.129 0.000 1.832 125 G HN 0.535 nan 8.290 nan 0.000 0.649 126 L N 1.683 122.890 121.223 -0.028 0.000 2.314 126 L HA 0.444 4.786 4.340 0.003 0.000 0.275 126 L C -1.506 175.380 176.870 0.027 0.000 1.068 126 L CA -2.481 52.362 54.840 0.005 0.000 0.894 126 L CB 1.777 43.905 42.059 0.114 0.000 1.275 126 L HN -0.025 nan 8.230 nan 0.000 0.432 127 P HA -0.142 nan 4.420 nan 0.000 0.218 127 P C 0.693 178.010 177.300 0.028 0.000 1.148 127 P CA 1.091 64.214 63.100 0.038 0.000 0.822 127 P CB 0.399 32.128 31.700 0.050 0.000 0.784 128 E N -1.676 118.550 120.200 0.043 0.000 2.472 128 E HA -0.051 4.301 4.350 0.003 0.000 0.200 128 E C 1.237 177.850 176.600 0.022 0.000 1.046 128 E CA 0.661 57.106 56.400 0.075 0.000 0.871 128 E CB -0.468 29.344 29.700 0.188 0.000 0.806 128 E HN 0.194 nan 8.360 nan 0.000 0.533 129 L N -1.154 120.004 121.223 -0.108 0.000 2.653 129 L HA 0.131 4.473 4.340 0.003 0.000 0.230 129 L C 0.785 177.443 176.870 -0.354 0.000 1.055 129 L CA 0.745 55.398 54.840 -0.312 0.000 0.880 129 L CB 0.383 42.062 42.059 -0.633 0.000 1.195 129 L HN 0.136 nan 8.230 nan 0.000 0.492 130 H N -0.870 118.237 119.070 0.062 0.000 2.767 130 H HA 0.267 4.824 4.556 0.003 0.000 0.260 130 H C 1.480 176.821 175.328 0.021 0.000 1.172 130 H CA -0.014 56.061 56.048 0.045 0.000 1.048 130 H CB 0.301 30.107 29.762 0.072 0.000 1.697 130 H HN 0.242 nan 8.280 nan 0.000 0.606 131 R N 0.769 121.319 120.500 0.084 0.000 2.127 131 R HA -0.156 4.186 4.340 0.003 0.000 0.238 131 R C 1.571 177.895 176.300 0.039 0.000 1.134 131 R CA 1.652 57.783 56.100 0.053 0.000 0.975 131 R CB 0.073 30.391 30.300 0.030 0.000 0.865 131 R HN 0.031 nan 8.270 nan 0.000 0.447 132 E N 1.238 121.462 120.200 0.040 0.000 2.077 132 E HA -0.173 4.179 4.350 0.003 0.000 0.193 132 E C 1.508 178.118 176.600 0.016 0.000 0.989 132 E CA 1.800 58.212 56.400 0.020 0.000 0.800 132 E CB 0.057 29.766 29.700 0.016 0.000 0.746 132 E HN 0.532 nan 8.360 nan 0.000 0.452 133 E N -0.174 120.047 120.200 0.036 0.000 2.107 133 E HA -0.029 4.323 4.350 0.003 0.000 0.191 133 E C 2.095 178.688 176.600 -0.012 0.000 0.982 133 E CA 0.904 57.308 56.400 0.006 0.000 0.809 133 E CB -0.150 29.549 29.700 -0.002 0.000 0.756 133 E HN 0.330 nan 8.360 nan 0.000 0.459 134 I N 1.132 121.710 120.570 0.013 0.000 2.208 134 I HA -0.336 3.836 4.170 0.003 0.000 0.245 134 I C 2.088 178.175 176.117 -0.050 0.000 1.097 134 I CA 1.152 62.444 61.300 -0.014 0.000 1.363 134 I CB -0.270 37.740 38.000 0.017 0.000 1.051 134 I HN 0.061 nan 8.210 nan 0.000 0.413 135 K N 0.794 121.172 120.400 -0.038 0.000 2.097 135 K HA -0.255 4.067 4.320 0.003 0.000 0.214 135 K C 1.068 177.607 176.600 -0.101 0.000 1.052 135 K CA 2.325 58.576 56.287 -0.059 0.000 0.932 135 K CB -0.345 32.131 32.500 -0.040 0.000 0.716 135 K HN 0.456 nan 8.250 nan 0.000 0.455 136 N N -0.740 117.906 118.700 -0.091 0.000 2.238 136 N HA 0.147 4.889 4.740 0.003 0.000 0.222 136 N C -0.854 174.582 175.510 -0.122 0.000 1.133 136 N CA -0.460 52.526 53.050 -0.106 0.000 0.854 136 N CB 1.124 39.564 38.487 -0.078 0.000 1.041 136 N HN 0.115 nan 8.380 nan 0.000 0.510 137 A N 0.186 122.927 122.820 -0.132 0.000 2.302 137 A HA 0.260 4.582 4.320 0.003 0.000 0.285 137 A C 0.864 178.336 177.584 -0.186 0.000 1.105 137 A CA -0.277 51.674 52.037 -0.143 0.000 0.816 137 A CB 0.783 19.706 19.000 -0.128 0.000 1.067 137 A HN 0.092 nan 8.150 nan 0.000 0.489 138 Q N -0.252 119.432 119.800 -0.193 0.000 2.396 138 Q HA 0.192 4.533 4.340 0.003 0.000 0.209 138 Q C -0.491 175.351 176.000 -0.263 0.000 0.906 138 Q CA 0.785 56.457 55.803 -0.218 0.000 0.927 138 Q CB 0.766 29.388 28.738 -0.192 0.000 1.069 138 Q HN 0.495 nan 8.270 nan 0.000 0.523 139 V N 0.723 120.461 119.914 -0.294 0.000 2.623 139 V HA 0.405 4.526 4.120 0.003 0.000 0.304 139 V C -0.595 175.321 176.094 -0.297 0.000 1.054 139 V CA -0.755 61.299 62.300 -0.411 0.000 0.882 139 V CB 2.406 33.822 31.823 -0.679 0.000 1.002 139 V HN -0.268 nan 8.190 nan 0.000 0.424 140 V N 2.880 122.650 119.914 -0.240 0.000 2.540 140 V HA 0.733 4.855 4.120 0.003 0.000 0.302 140 V C 0.635 176.702 176.094 -0.045 0.000 1.035 140 V CA -0.351 61.877 62.300 -0.119 0.000 0.873 140 V CB 2.151 33.914 31.823 -0.100 0.000 0.992 140 V HN 0.989 nan 8.190 nan 0.000 0.428 141 G N 2.571 111.399 108.800 0.046 0.000 2.350 141 G HA2 0.320 4.281 3.960 0.003 0.000 0.306 141 G HA3 0.320 4.281 3.960 0.003 0.000 0.306 141 G C -0.276 174.589 174.900 -0.057 0.000 1.094 141 G CA -0.368 44.805 45.100 0.123 0.000 0.953 141 G HN 0.669 nan 8.290 nan 0.000 0.420 142 N N 2.987 121.662 118.700 -0.042 0.000 2.497 142 N HA 0.330 5.072 4.740 0.003 0.000 0.271 142 N C -2.205 173.181 175.510 -0.205 0.000 1.142 142 N CA -1.232 51.744 53.050 -0.122 0.000 0.965 142 N CB 1.119 39.598 38.487 -0.013 0.000 1.077 142 N HN 0.157 nan 8.380 nan 0.000 0.462 143 P HA 0.103 nan 4.420 nan 0.000 0.268 143 P C 0.021 177.228 177.300 -0.155 0.000 1.208 143 P CA -0.205 62.638 63.100 -0.429 0.000 0.777 143 P CB 0.440 31.833 31.700 -0.511 0.000 0.875 144 G N 0.247 108.965 108.800 -0.138 0.000 2.636 144 G HA2 0.129 4.091 3.960 0.003 0.000 0.246 144 G HA3 0.129 4.091 3.960 0.003 0.000 0.246 144 G C 1.346 176.144 174.900 -0.170 0.000 1.216 144 G CA -0.285 44.686 45.100 -0.215 0.000 0.854 144 G HN 0.734 nan 8.290 nan 0.000 0.572 145 C N -1.122 118.143 119.300 -0.058 0.000 2.466 145 C HA 0.058 4.520 4.460 0.003 0.000 0.278 145 C C 2.182 177.161 174.990 -0.018 0.000 1.288 145 C CA 0.588 59.578 59.018 -0.046 0.000 1.722 145 C CB -1.416 26.283 27.740 -0.068 0.000 2.017 145 C HN 0.623 nan 8.230 nan 0.000 0.488 146 Y N 2.544 122.893 120.300 0.081 0.000 2.163 146 Y HA 0.068 4.620 4.550 0.003 0.000 0.288 146 Y C 0.237 176.108 175.900 -0.049 0.000 1.136 146 Y CA 1.745 59.900 58.100 0.091 0.000 1.147 146 Y CB -2.112 36.482 38.460 0.223 0.000 0.987 146 Y HN 0.225 nan 8.280 nan 0.000 0.509 147 P HA -0.184 nan 4.420 nan 0.000 0.216 147 P C 1.605 178.926 177.300 0.034 0.000 1.157 147 P CA 2.770 65.850 63.100 -0.033 0.000 0.880 147 P CB -0.125 31.535 31.700 -0.066 0.000 0.791 148 T N -0.566 114.000 114.554 0.020 0.000 2.684 148 T HA -0.194 4.158 4.350 0.003 0.000 0.267 148 T C 2.014 176.741 174.700 0.044 0.000 1.036 148 T CA 2.177 64.291 62.100 0.023 0.000 1.148 148 T CB -1.094 67.761 68.868 -0.022 0.000 0.863 148 T HN 0.286 nan 8.240 nan 0.000 0.436 149 S N 0.990 116.728 115.700 0.062 0.000 2.382 149 S HA -0.085 4.387 4.470 0.003 0.000 0.228 149 S C 2.164 176.823 174.600 0.097 0.000 1.027 149 S CA 1.145 59.397 58.200 0.088 0.000 0.991 149 S CB -0.822 62.453 63.200 0.125 0.000 0.823 149 S HN 0.308 nan 8.310 nan 0.000 0.469 150 V N 1.759 121.730 119.914 0.095 0.000 2.407 150 V HA 0.026 4.148 4.120 0.003 0.000 0.245 150 V C 2.459 178.590 176.094 0.063 0.000 1.041 150 V CA 1.520 63.867 62.300 0.078 0.000 1.040 150 V CB -0.646 31.203 31.823 0.044 0.000 0.671 150 V HN 0.472 nan 8.190 nan 0.000 0.455 151 I N -0.379 120.224 120.570 0.055 0.000 2.315 151 I HA -0.221 3.951 4.170 0.003 0.000 0.248 151 I C 2.278 178.440 176.117 0.076 0.000 1.117 151 I CA 1.466 62.797 61.300 0.051 0.000 1.404 151 I CB -0.250 37.787 38.000 0.062 0.000 1.071 151 I HN 0.242 nan 8.210 nan 0.000 0.419 152 L N 0.423 121.704 121.223 0.097 0.000 2.093 152 L HA -0.163 4.178 4.340 0.003 0.000 0.208 152 L C 2.797 179.779 176.870 0.186 0.000 1.085 152 L CA 1.158 56.083 54.840 0.142 0.000 0.755 152 L CB -0.647 41.446 42.059 0.057 0.000 0.904 152 L HN 0.239 nan 8.230 nan 0.000 0.435 153 A N -0.404 122.508 122.820 0.154 0.000 2.015 153 A HA -0.102 4.219 4.320 0.003 0.000 0.219 153 A C 2.130 179.877 177.584 0.273 0.000 1.163 153 A CA 1.339 53.503 52.037 0.211 0.000 0.646 153 A CB -0.292 18.787 19.000 0.131 0.000 0.806 153 A HN 0.413 nan 8.150 nan 0.000 0.448 154 L N -1.876 119.435 121.223 0.146 0.000 2.609 154 L HA 0.177 4.519 4.340 0.003 0.000 0.230 154 L C 2.710 179.549 176.870 -0.052 0.000 1.087 154 L CA 0.534 55.433 54.840 0.098 0.000 0.874 154 L CB -0.071 42.019 42.059 0.051 0.000 1.114 154 L HN 0.362 nan 8.230 nan 0.000 0.488 155 A N 1.448 124.173 122.820 -0.158 0.000 1.883 155 A HA -0.127 4.195 4.320 0.003 0.000 0.217 155 A C -0.315 176.845 177.584 -0.706 0.000 1.186 155 A CA 1.755 53.575 52.037 -0.363 0.000 0.624 155 A CB -1.695 17.120 19.000 -0.309 0.000 0.822 155 A HN 0.233 nan 8.150 nan 0.000 0.444 156 P HA -0.090 nan 4.420 nan 0.000 0.216 156 P C 1.732 178.784 177.300 -0.414 0.000 1.153 156 P CA 1.904 64.302 63.100 -1.171 0.000 0.848 156 P CB -0.175 30.515 31.700 -1.684 0.000 0.787 157 A N -0.442 122.237 122.820 -0.235 0.000 1.908 157 A HA -0.167 4.154 4.320 0.003 0.000 0.218 157 A C 2.238 179.816 177.584 -0.010 0.000 1.181 157 A CA 1.565 53.628 52.037 0.044 0.000 0.627 157 A CB -1.617 17.484 19.000 0.170 0.000 0.818 157 A HN 0.119 nan 8.150 nan 0.000 0.445 158 L N -1.344 119.835 121.223 -0.073 0.000 2.131 158 L HA -0.086 4.255 4.340 0.003 0.000 0.206 158 L C 2.532 179.345 176.870 -0.095 0.000 1.087 158 L CA 1.285 56.089 54.840 -0.061 0.000 0.767 158 L CB -0.441 41.583 42.059 -0.058 0.000 0.917 158 L HN 0.329 nan 8.230 nan 0.000 0.441 159 K N -0.455 119.840 120.400 -0.174 0.000 2.097 159 K HA -0.145 4.177 4.320 0.003 0.000 0.205 159 K C 1.315 177.715 176.600 -0.335 0.000 1.050 159 K CA 1.269 57.410 56.287 -0.243 0.000 0.938 159 K CB -0.056 32.279 32.500 -0.275 0.000 0.718 159 K HN 0.386 nan 8.250 nan 0.000 0.442 160 H N -0.120 118.916 119.070 -0.057 0.000 2.520 160 H HA 0.151 4.709 4.556 0.003 0.000 0.284 160 H C -0.550 174.772 175.328 -0.010 0.000 1.037 160 H CA -0.355 55.678 56.048 -0.025 0.000 1.168 160 H CB 0.223 29.968 29.762 -0.028 0.000 1.497 160 H HN 0.145 nan 8.280 nan 0.000 0.547 161 N N 0.443 119.172 118.700 0.047 0.000 2.716 161 N HA -0.187 4.555 4.740 0.003 0.000 0.250 161 N C 0.141 175.688 175.510 0.062 0.000 1.033 161 N CA 0.443 53.519 53.050 0.043 0.000 0.727 161 N CB -1.410 37.097 38.487 0.034 0.000 0.950 161 N HN 0.483 nan 8.380 nan 0.000 0.541 162 L N -1.765 119.503 121.223 0.075 0.000 2.509 162 L HA 0.175 4.516 4.340 0.003 0.000 0.222 162 L C 0.972 177.883 176.870 0.068 0.000 1.123 162 L CA 0.184 55.072 54.840 0.080 0.000 0.856 162 L CB -0.006 42.119 42.059 0.109 0.000 0.985 162 L HN 0.283 nan 8.230 nan 0.000 0.456 163 V N -5.626 114.323 119.914 0.058 0.000 3.160 163 V HA 0.497 4.619 4.120 0.003 0.000 0.310 163 V C -1.269 174.849 176.094 0.040 0.000 1.181 163 V CA -1.101 61.230 62.300 0.052 0.000 1.047 163 V CB 2.228 34.086 31.823 0.058 0.000 1.068 163 V HN -0.164 nan 8.190 nan 0.000 0.441 164 D N 3.595 124.019 120.400 0.039 0.000 2.393 164 D HA 0.354 4.995 4.640 0.003 0.000 0.232 164 D C -1.813 174.507 176.300 0.033 0.000 1.192 164 D CA -1.569 52.451 54.000 0.033 0.000 0.882 164 D CB 1.645 42.465 40.800 0.032 0.000 1.038 164 D HN 0.583 nan 8.370 nan 0.000 0.499 165 P HA 0.027 nan 4.420 nan 0.000 0.249 165 P C 0.751 178.066 177.300 0.025 0.000 1.229 165 P CA 0.288 63.404 63.100 0.025 0.000 0.788 165 P CB 0.824 32.533 31.700 0.016 0.000 1.072 166 E N 0.208 120.423 120.200 0.026 0.000 2.051 166 E HA -0.047 4.305 4.350 0.003 0.000 0.192 166 E C 0.312 176.929 176.600 0.029 0.000 0.991 166 E CA 1.319 57.733 56.400 0.025 0.000 0.799 166 E CB -0.661 29.053 29.700 0.023 0.000 0.748 166 E HN 0.174 nan 8.360 nan 0.000 0.449 167 T N 0.611 115.186 114.554 0.034 0.000 2.809 167 T HA 0.568 4.920 4.350 0.003 0.000 0.284 167 T C -0.259 174.472 174.700 0.052 0.000 0.992 167 T CA -0.485 61.639 62.100 0.040 0.000 0.957 167 T CB 0.951 69.840 68.868 0.035 0.000 0.942 167 T HN -0.059 nan 8.240 nan 0.000 0.439 168 I N 3.566 124.171 120.570 0.058 0.000 2.433 168 I HA 0.439 4.610 4.170 0.003 0.000 0.292 168 I C -1.117 175.061 176.117 0.102 0.000 1.001 168 I CA -1.068 60.279 61.300 0.079 0.000 1.119 168 I CB 1.897 39.935 38.000 0.063 0.000 1.289 168 I HN 0.269 nan 8.210 nan 0.000 0.438 169 L N 7.215 128.527 121.223 0.149 0.000 2.305 169 L HA 0.503 4.845 4.340 0.003 0.000 0.284 169 L C -0.457 176.568 176.870 0.258 0.000 1.013 169 L CA -0.475 54.467 54.840 0.170 0.000 0.819 169 L CB 1.778 43.913 42.059 0.125 0.000 1.227 169 L HN 0.238 nan 8.230 nan 0.000 0.417 170 V N 3.119 123.171 119.914 0.230 0.000 2.407 170 V HA 0.381 4.503 4.120 0.003 0.000 0.291 170 V C -0.635 175.579 176.094 0.199 0.000 1.018 170 V CA -0.729 61.725 62.300 0.257 0.000 0.842 170 V CB 1.664 33.680 31.823 0.323 0.000 0.996 170 V HN 0.624 nan 8.190 nan 0.000 0.426 171 D N 4.389 124.907 120.400 0.197 0.000 2.460 171 D HA 0.609 5.251 4.640 0.003 0.000 0.232 171 D C -0.260 176.100 176.300 0.100 0.000 1.079 171 D CA -0.026 54.047 54.000 0.122 0.000 0.864 171 D CB 1.893 42.802 40.800 0.182 0.000 1.048 171 D HN 0.649 nan 8.370 nan 0.000 0.523 172 A N 3.452 126.293 122.820 0.036 0.000 2.320 172 A HA 0.732 5.054 4.320 0.003 0.000 0.334 172 A C -0.642 177.087 177.584 0.242 0.000 1.147 172 A CA -0.692 51.432 52.037 0.145 0.000 0.820 172 A CB 1.093 20.197 19.000 0.174 0.000 1.218 172 A HN 0.422 nan 8.150 nan 0.000 0.482 173 K N 0.546 121.127 120.400 0.301 0.000 2.471 173 K HA 0.623 4.945 4.320 0.003 0.000 0.252 173 K C -0.876 175.897 176.600 0.289 0.000 0.938 173 K CA -0.155 56.295 56.287 0.271 0.000 0.796 173 K CB 2.055 34.630 32.500 0.125 0.000 1.161 173 K HN 0.556 nan 8.250 nan 0.000 0.425 174 S N 1.188 117.070 115.700 0.302 0.000 2.538 174 S HA 0.709 5.181 4.470 0.003 0.000 0.288 174 S C -0.094 174.584 174.600 0.130 0.000 1.108 174 S CA -0.663 57.641 58.200 0.173 0.000 0.971 174 S CB 1.018 64.302 63.200 0.140 0.000 1.041 174 S HN 0.732 nan 8.310 nan 0.000 0.483 175 G N 1.730 110.567 108.800 0.062 0.000 2.699 175 G HA2 0.288 4.250 3.960 0.003 0.000 0.246 175 G HA3 0.288 4.250 3.960 0.003 0.000 0.246 175 G C 1.064 175.979 174.900 0.025 0.000 1.219 175 G CA -0.257 44.868 45.100 0.042 0.000 0.866 175 G HN 0.753 nan 8.290 nan 0.000 0.572 176 V N 1.015 120.939 119.914 0.016 0.000 2.626 176 V HA -0.181 3.941 4.120 0.003 0.000 0.252 176 V C 3.106 179.165 176.094 -0.057 0.000 1.067 176 V CA 2.205 64.497 62.300 -0.013 0.000 1.081 176 V CB -0.529 31.311 31.823 0.028 0.000 0.686 176 V HN 0.898 nan 8.190 nan 0.000 0.468 177 S N 1.438 117.117 115.700 -0.035 0.000 2.419 177 S HA -0.157 4.314 4.470 0.003 0.000 0.235 177 S C 2.176 176.784 174.600 0.013 0.000 1.019 177 S CA 1.323 59.515 58.200 -0.012 0.000 0.982 177 S CB -1.113 62.022 63.200 -0.108 0.000 0.789 177 S HN 0.568 nan 8.310 nan 0.000 0.490 178 G N 2.087 110.873 108.800 -0.024 0.000 2.597 178 G HA2 -0.237 3.725 3.960 0.003 0.000 0.222 178 G HA3 -0.237 3.725 3.960 0.003 0.000 0.222 178 G C 1.640 176.525 174.900 -0.026 0.000 1.135 178 G CA 1.330 46.425 45.100 -0.008 0.000 0.759 178 G HN 0.927 nan 8.290 nan 0.000 0.595 179 A N -0.154 122.565 122.820 -0.168 0.000 2.015 179 A HA 0.446 4.768 4.320 0.003 0.000 0.219 179 A C 1.825 179.295 177.584 -0.189 0.000 1.163 179 A CA 1.556 53.378 52.037 -0.359 0.000 0.646 179 A CB -0.757 17.589 19.000 -1.090 0.000 0.806 179 A HN 2.031 nan 8.150 nan 0.000 0.448 180 G N -1.422 107.349 108.800 -0.048 0.000 2.760 180 G HA2 -0.214 3.748 3.960 0.003 0.000 0.246 180 G HA3 -0.214 3.748 3.960 0.003 0.000 0.246 180 G C 0.043 174.876 174.900 -0.113 0.000 1.359 180 G CA -0.028 45.058 45.100 -0.024 0.000 0.861 180 G HN 0.699 nan 8.290 nan 0.000 0.541 181 R N 0.347 120.607 120.500 -0.399 0.000 4.496 181 R HA 0.434 4.776 4.340 0.003 0.000 0.211 181 R C 0.758 177.012 176.300 -0.077 0.000 1.738 181 R CA 0.399 56.306 56.100 -0.322 0.000 1.528 181 R CB -0.520 29.425 30.300 -0.592 0.000 1.414 181 R HN 0.656 nan 8.270 nan 0.000 0.812 182 K N 0.482 120.877 120.400 -0.008 0.000 2.293 182 K HA 0.166 4.488 4.320 0.003 0.000 0.267 182 K C -0.449 176.224 176.600 0.122 0.000 1.010 182 K CA -0.791 55.528 56.287 0.053 0.000 0.875 182 K CB 0.940 33.476 32.500 0.059 0.000 1.106 182 K HN 0.591 nan 8.250 nan 0.000 0.450 183 E N 2.230 122.490 120.200 0.101 0.000 1.852 183 E HA 0.166 4.518 4.350 0.003 0.000 0.276 183 E C -0.583 176.078 176.600 0.102 0.000 1.163 183 E CA -0.356 56.109 56.400 0.109 0.000 1.117 183 E CB -0.016 29.736 29.700 0.086 0.000 1.124 183 E HN 0.521 nan 8.360 nan 0.000 0.458 184 K N 1.208 121.691 120.400 0.140 0.000 2.203 184 K HA 0.137 4.458 4.320 0.003 0.000 0.251 184 K C 1.135 177.759 176.600 0.039 0.000 0.944 184 K CA -0.475 55.861 56.287 0.081 0.000 0.829 184 K CB 2.118 34.675 32.500 0.095 0.000 1.125 184 K HN 0.281 nan 8.250 nan 0.000 0.430 185 V N -1.461 118.444 119.914 -0.014 0.000 2.490 185 V HA -0.212 3.910 4.120 0.003 0.000 0.250 185 V C 1.080 177.119 176.094 -0.092 0.000 1.061 185 V CA 1.680 63.964 62.300 -0.027 0.000 1.064 185 V CB -0.323 31.483 31.823 -0.029 0.000 0.670 185 V HN 0.664 nan 8.190 nan 0.000 0.461 186 D N -0.311 119.949 120.400 -0.234 0.000 2.263 186 D HA -0.100 4.541 4.640 0.003 0.000 0.208 186 D C 1.473 177.482 176.300 -0.484 0.000 0.971 186 D CA 1.422 55.168 54.000 -0.423 0.000 0.867 186 D CB -0.248 40.131 40.800 -0.701 0.000 0.929 186 D HN 0.679 nan 8.370 nan 0.000 0.492 187 Y N 0.038 120.342 120.300 0.006 0.000 2.524 187 Y HA 0.294 4.846 4.550 0.002 0.000 0.266 187 Y C 0.686 176.620 175.900 0.056 0.000 1.180 187 Y CA -0.497 57.617 58.100 0.022 0.000 1.244 187 Y CB -0.336 38.144 38.460 0.034 0.000 1.125 187 Y HN -0.155 nan 8.280 nan 0.000 0.524 188 L N -0.595 120.712 121.223 0.140 0.000 2.417 188 L HA 0.008 4.350 4.340 0.003 0.000 0.268 188 L C 1.601 178.562 176.870 0.152 0.000 1.158 188 L CA -0.197 54.732 54.840 0.149 0.000 0.819 188 L CB 0.477 42.596 42.059 0.100 0.000 1.112 188 L HN 0.146 nan 8.230 nan 0.000 0.458 189 F N 1.578 121.573 119.950 0.074 0.000 2.065 189 F HA -0.297 4.232 4.527 0.003 0.000 0.298 189 F C 2.448 178.276 175.800 0.047 0.000 1.112 189 F CA 2.215 60.253 58.000 0.064 0.000 1.212 189 F CB 0.092 39.125 39.000 0.055 0.000 0.975 189 F HN 0.530 nan 8.300 nan 0.000 0.476 190 S N -0.068 115.747 115.700 0.193 0.000 2.419 190 S HA -0.155 4.317 4.470 0.003 0.000 0.233 190 S C 1.796 176.377 174.600 -0.032 0.000 1.016 190 S CA 1.158 59.409 58.200 0.085 0.000 0.974 190 S CB -0.318 62.967 63.200 0.140 0.000 0.786 190 S HN 0.454 nan 8.310 nan 0.000 0.492 191 E N 0.587 120.767 120.200 -0.033 0.000 2.112 191 E HA 0.018 4.370 4.350 0.003 0.000 0.190 191 E C 2.155 178.702 176.600 -0.088 0.000 0.979 191 E CA 0.708 57.075 56.400 -0.055 0.000 0.814 191 E CB -0.192 29.476 29.700 -0.054 0.000 0.762 191 E HN 0.345 nan 8.360 nan 0.000 0.460 192 V N 1.435 121.280 119.914 -0.115 0.000 2.725 192 V HA -0.066 4.056 4.120 0.003 0.000 0.247 192 V C 1.093 177.074 176.094 -0.189 0.000 1.058 192 V CA 0.269 62.503 62.300 -0.110 0.000 1.080 192 V CB -0.471 31.319 31.823 -0.056 0.000 0.713 192 V HN 0.153 nan 8.190 nan 0.000 0.465 193 N N 1.206 119.682 118.700 -0.374 0.000 2.458 193 N HA -0.045 4.697 4.740 0.003 0.000 0.258 193 N C 0.486 175.869 175.510 -0.212 0.000 1.219 193 N CA 0.487 53.261 53.050 -0.460 0.000 0.902 193 N CB 0.105 38.058 38.487 -0.889 0.000 1.076 193 N HN 0.227 nan 8.380 nan 0.000 0.455 194 E N -0.658 119.461 120.200 -0.134 0.000 2.791 194 E HA -0.214 4.137 4.350 0.003 0.000 0.271 194 E C -1.169 175.404 176.600 -0.044 0.000 1.044 194 E CA 0.675 57.037 56.400 -0.064 0.000 0.814 194 E CB -1.750 27.924 29.700 -0.044 0.000 1.400 194 E HN 0.444 nan 8.360 nan 0.000 0.423 195 S N -0.496 115.178 115.700 -0.044 0.000 2.546 195 S HA 0.763 5.235 4.470 0.003 0.000 0.274 195 S C -1.226 173.376 174.600 0.004 0.000 1.121 195 S CA -0.770 57.419 58.200 -0.019 0.000 0.887 195 S CB 1.716 64.900 63.200 -0.026 0.000 1.094 195 S HN 0.242 nan 8.310 nan 0.000 0.474 196 L N 4.577 125.815 121.223 0.025 0.000 2.386 196 L HA 0.830 5.172 4.340 0.003 0.000 0.271 196 L C -0.887 176.036 176.870 0.088 0.000 0.993 196 L CA -0.518 54.360 54.840 0.064 0.000 0.819 196 L CB 1.360 43.455 42.059 0.060 0.000 1.294 196 L HN 0.855 nan 8.230 nan 0.000 0.414 197 R N 3.399 123.979 120.500 0.134 0.000 2.604 197 R HA 0.685 5.026 4.340 0.003 0.000 0.281 197 R C -3.074 173.335 176.300 0.182 0.000 1.020 197 R CA -1.929 54.250 56.100 0.132 0.000 0.899 197 R CB 1.441 31.787 30.300 0.077 0.000 1.205 197 R HN 0.267 nan 8.270 nan 0.000 0.450 198 P HA 0.117 nan 4.420 nan 0.000 0.272 198 P C -1.562 175.755 177.300 0.028 0.000 1.223 198 P CA -0.119 62.871 63.100 -0.184 0.000 0.784 198 P CB 0.216 31.785 31.700 -0.219 0.000 0.923 199 Y N -1.574 118.604 120.300 -0.202 0.000 2.609 199 Y HA 0.510 5.062 4.550 0.003 0.000 0.336 199 Y C -0.337 175.522 175.900 -0.068 0.000 1.129 199 Y CA -1.616 56.436 58.100 -0.079 0.000 1.040 199 Y CB 0.266 38.731 38.460 0.009 0.000 1.310 199 Y HN 0.222 nan 8.280 nan 0.000 0.460 200 N N -0.222 118.500 118.700 0.036 0.000 2.714 200 N HA -0.146 4.595 4.740 0.003 0.000 0.252 200 N C -1.052 174.395 175.510 -0.106 0.000 1.014 200 N CA 0.739 53.787 53.050 -0.002 0.000 0.735 200 N CB -1.283 37.265 38.487 0.101 0.000 0.924 200 N HN 0.582 nan 8.380 nan 0.000 0.540 201 V N -0.058 119.780 119.914 -0.127 0.000 2.521 201 V HA 0.353 4.475 4.120 0.003 0.000 0.286 201 V C 1.541 177.598 176.094 -0.061 0.000 1.034 201 V CA 0.439 62.639 62.300 -0.168 0.000 1.045 201 V CB 0.733 32.469 31.823 -0.145 0.000 0.974 201 V HN 0.681 nan 8.190 nan 0.000 0.480 202 A N 3.002 125.798 122.820 -0.041 0.000 2.829 202 A HA -0.129 4.193 4.320 0.003 0.000 0.267 202 A C 0.810 178.472 177.584 0.130 0.000 1.370 202 A CA 1.782 53.852 52.037 0.055 0.000 0.900 202 A CB -2.227 16.792 19.000 0.031 0.000 1.044 202 A HN 1.835 nan 8.150 nan 0.000 0.691 203 K N -0.111 120.384 120.400 0.158 0.000 2.987 203 K HA 0.580 4.902 4.320 0.003 0.000 0.224 203 K C -0.953 175.811 176.600 0.274 0.000 1.209 203 K CA 0.236 56.671 56.287 0.246 0.000 0.971 203 K CB 0.391 32.978 32.500 0.144 0.000 1.252 203 K HN 1.215 nan 8.250 nan 0.000 0.580 204 H N 0.985 120.168 119.070 0.189 0.000 2.771 204 H HA 0.423 4.980 4.556 0.003 0.000 0.361 204 H C 0.453 175.751 175.328 -0.051 0.000 1.108 204 H CA -0.636 55.474 56.048 0.103 0.000 1.201 204 H CB 1.929 31.794 29.762 0.172 0.000 1.681 204 H HN 0.492 nan 8.280 nan 0.000 0.534 205 R N 1.451 121.866 120.500 -0.143 0.000 2.200 205 R HA -0.096 4.246 4.340 0.003 0.000 0.234 205 R C 1.299 177.647 176.300 0.081 0.000 1.127 205 R CA 1.181 57.189 56.100 -0.153 0.000 0.989 205 R CB 0.010 30.135 30.300 -0.292 0.000 0.869 205 R HN 0.678 nan 8.270 nan 0.000 0.459 206 H N -0.839 118.387 119.070 0.260 0.000 2.495 206 H HA -0.031 4.526 4.556 0.002 0.000 0.287 206 H C 1.995 177.186 175.328 -0.229 0.000 1.033 206 H CA 0.554 56.641 56.048 0.065 0.000 1.307 206 H CB 0.374 30.158 29.762 0.037 0.000 1.401 206 H HN -0.015 nan 8.280 nan 0.000 0.555 207 V N 2.152 121.934 119.914 -0.221 0.000 2.233 207 V HA -0.220 3.902 4.120 0.003 0.000 0.247 207 V C -0.373 175.554 176.094 -0.279 0.000 1.050 207 V CA 2.007 64.121 62.300 -0.309 0.000 1.010 207 V CB -1.337 30.348 31.823 -0.229 0.000 0.637 207 V HN 0.465 nan 8.190 nan 0.000 0.444 208 P HA -0.156 nan 4.420 nan 0.000 0.219 208 P C 0.817 178.102 177.300 -0.026 0.000 1.146 208 P CA 1.241 64.204 63.100 -0.228 0.000 0.808 208 P CB 0.111 31.515 31.700 -0.493 0.000 0.779 212 Q N 1.649 121.398 119.800 -0.085 0.000 2.030 212 Q HA -0.210 4.131 4.340 0.003 0.000 0.204 212 Q C 1.579 177.499 176.000 -0.133 0.000 0.986 212 Q CA 1.834 57.577 55.803 -0.099 0.000 0.843 212 Q CB 0.179 28.825 28.738 -0.152 0.000 0.904 212 Q HN 0.083 nan 8.270 nan 0.000 0.420 213 E N 0.450 120.529 120.200 -0.202 0.000 2.072 213 E HA -0.092 4.260 4.350 0.003 0.000 0.190 213 E C 2.255 178.812 176.600 -0.071 0.000 0.982 213 E CA 0.771 57.074 56.400 -0.162 0.000 0.803 213 E CB -0.161 29.393 29.700 -0.243 0.000 0.755 213 E HN 0.455 nan 8.360 nan 0.000 0.453 214 L N 0.313 121.495 121.223 -0.068 0.000 2.046 214 L HA -0.097 4.245 4.340 0.003 0.000 0.208 214 L C 2.521 179.374 176.870 -0.029 0.000 1.077 214 L CA 1.314 56.129 54.840 -0.041 0.000 0.747 214 L CB -0.859 41.178 42.059 -0.035 0.000 0.896 214 L HN 0.184 nan 8.230 nan 0.000 0.432 215 G N 0.047 108.830 108.800 -0.029 0.000 2.446 215 G HA2 -0.249 3.713 3.960 0.003 0.000 0.217 215 G HA3 -0.249 3.713 3.960 0.003 0.000 0.217 215 G C 1.705 176.597 174.900 -0.012 0.000 1.168 215 G CA 0.570 45.661 45.100 -0.015 0.000 0.771 215 G HN 0.276 nan 8.290 nan 0.000 0.551 216 K N 0.211 120.602 120.400 -0.015 0.000 2.032 216 K HA -0.060 4.262 4.320 0.003 0.000 0.209 216 K C 2.529 179.130 176.600 0.002 0.000 1.048 216 K CA 1.555 57.842 56.287 -0.001 0.000 0.927 216 K CB -0.311 32.196 32.500 0.010 0.000 0.712 216 K HN 0.616 nan 8.250 nan 0.000 0.441 217 I N -1.436 119.131 120.570 -0.005 0.000 2.876 217 I HA -0.092 4.080 4.170 0.003 0.000 0.264 217 I C 2.051 178.147 176.117 -0.035 0.000 1.204 217 I CA 1.151 62.439 61.300 -0.020 0.000 1.485 217 I CB -0.211 37.769 38.000 -0.033 0.000 1.103 217 I HN -0.029 nan 8.210 nan 0.000 0.446 218 S N 0.979 116.663 115.700 -0.026 0.000 2.478 218 S HA 0.228 4.699 4.470 0.003 0.000 0.222 218 S C 1.860 176.451 174.600 -0.015 0.000 1.008 218 S CA 0.447 58.634 58.200 -0.023 0.000 0.928 218 S CB -0.315 62.877 63.200 -0.013 0.000 0.781 218 S HN 0.784 nan 8.310 nan 0.000 0.518 219 G N 1.389 110.183 108.800 -0.011 0.000 2.168 219 G HA2 -0.245 3.717 3.960 0.003 0.000 0.257 219 G HA3 -0.245 3.717 3.960 0.003 0.000 0.257 219 G C -0.098 174.802 174.900 -0.000 0.000 0.997 219 G CA 0.672 45.769 45.100 -0.005 0.000 0.708 219 G HN 0.642 nan 8.290 nan 0.000 0.520 220 K N -0.787 119.613 120.400 0.001 0.000 2.480 220 K HA 0.471 4.793 4.320 0.003 0.000 0.258 220 K C -0.334 176.270 176.600 0.007 0.000 0.990 220 K CA -1.117 55.173 56.287 0.005 0.000 0.857 220 K CB 1.931 34.435 32.500 0.007 0.000 1.384 220 K HN 0.102 nan 8.250 nan 0.000 0.446 221 K N 1.784 122.191 120.400 0.012 0.000 2.383 221 K HA 0.158 4.479 4.320 0.003 0.000 0.286 221 K C -0.878 175.730 176.600 0.015 0.000 1.051 221 K CA -0.227 56.069 56.287 0.015 0.000 0.974 221 K CB 0.542 33.054 32.500 0.020 0.000 0.968 221 K HN 0.284 nan 8.250 nan 0.000 0.475 222 V N 5.003 124.924 119.914 0.012 0.000 2.398 222 V HA 0.207 4.328 4.120 0.003 0.000 0.286 222 V C -0.443 175.661 176.094 0.017 0.000 1.026 222 V CA -1.029 61.278 62.300 0.012 0.000 0.868 222 V CB 1.478 33.302 31.823 0.001 0.000 0.982 222 V HN 0.768 nan 8.190 nan 0.000 0.443 223 N N 3.333 122.048 118.700 0.025 0.000 2.424 223 N HA 0.479 5.220 4.740 0.003 0.000 0.271 223 N C -0.712 174.818 175.510 0.034 0.000 0.985 223 N CA -0.215 52.854 53.050 0.032 0.000 0.921 223 N CB 2.124 40.634 38.487 0.038 0.000 1.149 223 N HN 0.391 nan 8.380 nan 0.000 0.492 224 V N 2.499 122.430 119.914 0.029 0.000 2.427 224 V HA 0.329 4.451 4.120 0.003 0.000 0.286 224 V C 0.143 176.281 176.094 0.072 0.000 1.034 224 V CA -0.745 61.579 62.300 0.040 0.000 0.893 224 V CB 1.816 33.637 31.823 -0.003 0.000 0.982 224 V HN 0.276 nan 8.190 nan 0.000 0.452 225 V N 6.134 126.104 119.914 0.092 0.000 2.333 225 V HA 0.407 4.529 4.120 0.003 0.000 0.274 225 V C -0.587 175.600 176.094 0.156 0.000 1.028 225 V CA -0.355 62.004 62.300 0.099 0.000 0.851 225 V CB 0.954 32.813 31.823 0.060 0.000 1.000 225 V HN 0.676 nan 8.190 nan 0.000 0.456 226 F N 4.050 123.971 119.950 -0.049 0.000 2.507 226 F HA 0.653 5.182 4.527 0.002 0.000 0.328 226 F C 0.069 175.777 175.800 -0.154 0.000 1.136 226 F CA -0.338 57.598 58.000 -0.107 0.000 0.930 226 F CB 1.977 40.889 39.000 -0.148 0.000 1.166 226 F HN 0.393 nan 8.300 nan 0.000 0.436 227 T N 8.171 122.341 114.554 -0.639 0.000 2.912 227 T HA 0.381 4.733 4.350 0.003 0.000 0.326 227 T C -2.861 171.240 174.700 -0.999 0.000 1.080 227 T CA -1.273 60.404 62.100 -0.706 0.000 1.000 227 T CB 1.342 70.020 68.868 -0.317 0.000 1.008 227 T HN 0.309 nan 8.240 nan 0.000 0.473 228 P HA 0.494 nan 4.420 nan 0.000 0.281 228 P C -1.110 175.717 177.300 -0.789 0.000 1.249 228 P CA -0.591 61.867 63.100 -1.070 0.000 0.810 228 P CB 0.890 31.757 31.700 -1.388 0.000 1.008 229 H N 0.101 119.142 119.070 -0.048 0.000 2.679 229 H HA 0.470 5.027 4.556 0.003 0.000 0.360 229 H C -0.733 174.816 175.328 0.368 0.000 1.105 229 H CA -0.792 55.362 56.048 0.177 0.000 1.196 229 H CB 1.391 31.193 29.762 0.067 0.000 1.636 229 H HN 0.216 nan 8.280 nan 0.000 0.531 230 L N 3.578 125.070 121.223 0.448 0.000 2.265 230 L HA 0.442 4.784 4.340 0.003 0.000 0.288 230 L C -1.001 175.979 176.870 0.183 0.000 1.058 230 L CA -0.281 54.718 54.840 0.264 0.000 0.809 230 L CB 0.465 42.590 42.059 0.111 0.000 1.179 230 L HN 0.466 nan 8.230 nan 0.000 0.429 231 V N 7.178 127.179 119.914 0.145 0.000 2.547 231 V HA 0.605 4.727 4.120 0.003 0.000 0.299 231 V C -1.886 174.242 176.094 0.057 0.000 1.040 231 V CA -1.286 61.070 62.300 0.093 0.000 0.913 231 V CB 1.453 33.329 31.823 0.088 0.000 0.992 231 V HN 0.761 nan 8.190 nan 0.000 0.449 235 R N 0.409 120.886 120.500 -0.038 0.000 2.888 235 R HA 0.663 5.004 4.340 0.003 0.000 0.266 235 R C -0.706 175.563 176.300 -0.052 0.000 1.020 235 R CA -0.093 55.937 56.100 -0.117 0.000 0.963 235 R CB 2.110 32.217 30.300 -0.322 0.000 1.197 235 R HN 0.526 nan 8.270 nan 0.000 0.481 236 G N 1.386 110.151 108.800 -0.060 0.000 2.885 236 G HA2 -0.043 3.918 3.960 0.003 0.000 0.685 236 G HA3 -0.043 3.918 3.960 0.003 0.000 0.685 236 G C -1.147 173.758 174.900 0.008 0.000 1.216 236 G CA -1.009 44.087 45.100 -0.007 0.000 0.790 236 G HN 0.415 nan 8.290 nan 0.000 0.631 237 I N 1.575 122.158 120.570 0.020 0.000 2.465 237 I HA 0.594 4.765 4.170 0.003 0.000 0.291 237 I C -0.213 175.959 176.117 0.092 0.000 1.014 237 I CA -1.034 60.295 61.300 0.049 0.000 1.093 237 I CB 1.920 39.914 38.000 -0.009 0.000 1.267 237 I HN 0.544 nan 8.210 nan 0.000 0.431 238 L N 5.727 127.020 121.223 0.116 0.000 2.319 238 L HA 0.493 4.834 4.340 0.003 0.000 0.281 238 L C -0.609 176.347 176.870 0.144 0.000 1.005 238 L CA 0.222 55.121 54.840 0.099 0.000 0.828 238 L CB 1.599 43.686 42.059 0.046 0.000 1.227 238 L HN 0.467 nan 8.230 nan 0.000 0.415 239 S N 2.407 118.194 115.700 0.144 0.000 2.442 239 S HA 0.560 5.031 4.470 0.003 0.000 0.297 239 S C -0.400 174.238 174.600 0.064 0.000 1.131 239 S CA -0.488 57.804 58.200 0.154 0.000 1.092 239 S CB 1.161 64.480 63.200 0.199 0.000 0.998 239 S HN 0.657 nan 8.310 nan 0.000 0.478 240 T N 4.116 118.690 114.554 0.033 0.000 2.756 240 T HA 0.520 4.871 4.350 0.003 0.000 0.290 240 T C -0.201 174.410 174.700 -0.149 0.000 0.985 240 T CA -0.265 61.772 62.100 -0.104 0.000 0.955 240 T CB 0.066 68.870 68.868 -0.106 0.000 0.930 240 T HN 0.400 nan 8.240 nan 0.000 0.451 241 I N 3.515 123.924 120.570 -0.269 0.000 2.406 241 I HA 0.409 4.580 4.170 0.003 0.000 0.290 241 I C -1.064 174.864 176.117 -0.316 0.000 0.999 241 I CA -0.967 60.248 61.300 -0.141 0.000 1.124 241 I CB 1.367 39.353 38.000 -0.023 0.000 1.289 241 I HN 0.569 nan 8.210 nan 0.000 0.441 242 Y N 5.592 125.907 120.300 0.025 0.000 2.328 242 Y HA 0.714 5.266 4.550 0.003 0.000 0.336 242 Y C -0.206 175.707 175.900 0.021 0.000 0.960 242 Y CA -0.911 57.198 58.100 0.015 0.000 1.134 242 Y CB 1.962 40.427 38.460 0.008 0.000 1.166 242 Y HN 0.272 nan 8.280 nan 0.000 0.464 243 V N 3.926 123.925 119.914 0.141 0.000 2.932 243 V HA 0.441 4.563 4.120 0.003 0.000 0.307 243 V C -1.165 174.976 176.094 0.077 0.000 1.147 243 V CA -1.212 61.146 62.300 0.096 0.000 0.951 243 V CB 2.215 34.079 31.823 0.069 0.000 1.031 243 V HN 0.730 nan 8.190 nan 0.000 0.426 244 K N 2.307 122.746 120.400 0.065 0.000 2.270 244 K HA 0.635 4.957 4.320 0.003 0.000 0.276 244 K C -0.449 176.179 176.600 0.046 0.000 1.023 244 K CA 0.299 56.617 56.287 0.052 0.000 0.955 244 K CB 1.235 33.761 32.500 0.043 0.000 0.975 244 K HN 0.865 nan 8.250 nan 0.000 0.471 245 T N 1.029 115.608 114.554 0.042 0.000 2.916 245 T HA 0.175 4.527 4.350 0.003 0.000 0.305 245 T C -0.638 174.084 174.700 0.036 0.000 1.119 245 T CA -0.810 61.314 62.100 0.041 0.000 1.008 245 T CB 0.896 69.790 68.868 0.044 0.000 1.129 245 T HN 0.705 nan 8.240 nan 0.000 0.480 246 D N 1.813 122.234 120.400 0.035 0.000 2.369 246 D HA 0.181 4.823 4.640 0.003 0.000 0.211 246 D C 0.323 176.642 176.300 0.032 0.000 1.077 246 D CA -0.072 53.946 54.000 0.030 0.000 0.842 246 D CB 0.318 41.134 40.800 0.027 0.000 0.947 246 D HN 0.196 nan 8.370 nan 0.000 0.509 247 K N 0.618 121.040 120.400 0.037 0.000 2.109 247 K HA 0.394 4.716 4.320 0.003 0.000 0.243 247 K C 0.536 177.158 176.600 0.036 0.000 1.006 247 K CA -0.548 55.762 56.287 0.038 0.000 0.917 247 K CB 1.161 33.689 32.500 0.047 0.000 1.081 247 K HN 0.172 nan 8.250 nan 0.000 0.468 248 S N -0.012 115.710 115.700 0.036 0.000 2.601 248 S HA 0.112 4.584 4.470 0.003 0.000 0.271 248 S C 1.168 175.793 174.600 0.041 0.000 1.305 248 S CA -0.662 57.558 58.200 0.034 0.000 1.022 248 S CB 0.749 63.968 63.200 0.031 0.000 0.940 248 S HN 0.528 nan 8.310 nan 0.000 0.525 249 L N 1.270 122.514 121.223 0.035 0.000 2.083 249 L HA -0.007 4.335 4.340 0.003 0.000 0.209 249 L C 2.234 179.141 176.870 0.061 0.000 1.083 249 L CA 1.942 56.805 54.840 0.038 0.000 0.752 249 L CB -1.061 41.010 42.059 0.020 0.000 0.899 249 L HN 0.844 nan 8.230 nan 0.000 0.433 250 E N -0.386 119.844 120.200 0.050 0.000 2.077 250 E HA -0.247 4.105 4.350 0.003 0.000 0.193 250 E C 2.151 178.809 176.600 0.097 0.000 0.989 250 E CA 1.485 57.925 56.400 0.067 0.000 0.800 250 E CB -0.222 29.502 29.700 0.040 0.000 0.746 250 E HN 0.598 nan 8.360 nan 0.000 0.452 251 E N 0.225 120.468 120.200 0.073 0.000 2.072 251 E HA -0.170 4.182 4.350 0.003 0.000 0.191 251 E C 1.975 178.631 176.600 0.092 0.000 0.985 251 E CA 0.866 57.307 56.400 0.068 0.000 0.801 251 E CB -0.054 29.674 29.700 0.048 0.000 0.750 251 E HN 0.240 nan 8.360 nan 0.000 0.452 252 I N 0.647 121.282 120.570 0.108 0.000 2.179 252 I HA -0.296 3.876 4.170 0.003 0.000 0.242 252 I C 2.762 179.000 176.117 0.202 0.000 1.088 252 I CA 1.315 62.706 61.300 0.152 0.000 1.357 252 I CB -0.549 37.509 38.000 0.096 0.000 1.051 252 I HN 0.299 nan 8.210 nan 0.000 0.409 253 H N 1.074 120.181 119.070 0.062 0.000 2.319 253 H HA -0.231 4.326 4.556 0.003 0.000 0.299 253 H C 2.168 177.574 175.328 0.131 0.000 1.092 253 H CA 2.160 58.253 56.048 0.075 0.000 1.302 253 H CB 0.105 29.888 29.762 0.036 0.000 1.373 253 H HN 0.396 nan 8.280 nan 0.000 0.497 254 E N 0.095 120.380 120.200 0.143 0.000 2.049 254 E HA -0.201 4.151 4.350 0.003 0.000 0.198 254 E C 2.371 178.988 176.600 0.029 0.000 1.007 254 E CA 1.238 57.679 56.400 0.068 0.000 0.809 254 E CB -0.136 29.606 29.700 0.070 0.000 0.749 254 E HN 0.536 nan 8.360 nan 0.000 0.450 255 A N -0.089 122.759 122.820 0.046 0.000 1.908 255 A HA -0.204 4.118 4.320 0.003 0.000 0.218 255 A C 1.940 179.529 177.584 0.009 0.000 1.181 255 A CA 1.520 53.543 52.037 -0.024 0.000 0.627 255 A CB -0.876 18.098 19.000 -0.044 0.000 0.818 255 A HN 0.412 nan 8.150 nan 0.000 0.445 256 Y N -0.091 120.174 120.300 -0.058 0.000 2.163 256 Y HA -0.117 4.435 4.550 0.003 0.000 0.288 256 Y C 2.256 178.178 175.900 0.037 0.000 1.136 256 Y CA 1.470 59.564 58.100 -0.011 0.000 1.147 256 Y CB -0.443 38.017 38.460 0.001 0.000 0.987 256 Y HN 0.187 nan 8.280 nan 0.000 0.509 257 L N -0.432 120.831 121.223 0.066 0.000 2.012 257 L HA -0.254 4.088 4.340 0.003 0.000 0.210 257 L C 2.483 179.384 176.870 0.051 0.000 1.073 257 L CA 1.854 56.713 54.840 0.031 0.000 0.748 257 L CB -0.484 41.543 42.059 -0.054 0.000 0.891 257 L HN 0.171 nan 8.230 nan 0.000 0.431 258 E N 0.271 120.482 120.200 0.018 0.000 2.051 258 E HA -0.274 4.078 4.350 0.003 0.000 0.192 258 E C 2.003 178.593 176.600 -0.017 0.000 0.991 258 E CA 1.501 57.895 56.400 -0.010 0.000 0.799 258 E CB -0.400 29.276 29.700 -0.041 0.000 0.748 258 E HN 0.337 nan 8.360 nan 0.000 0.449 259 F N -0.550 119.276 119.950 -0.207 0.000 2.134 259 F HA -0.165 4.364 4.527 0.003 0.000 0.299 259 F C 1.197 176.779 175.800 -0.363 0.000 1.097 259 F CA 1.407 59.197 58.000 -0.349 0.000 1.264 259 F CB -0.077 38.563 39.000 -0.600 0.000 1.001 259 F HN 0.085 nan 8.300 nan 0.000 0.479 260 Y N 0.894 121.280 120.300 0.143 0.000 2.524 260 Y HA 0.137 4.689 4.550 0.003 0.000 0.266 260 Y C 1.904 177.784 175.900 -0.033 0.000 1.180 260 Y CA -0.221 57.908 58.100 0.047 0.000 1.244 260 Y CB -0.861 37.654 38.460 0.092 0.000 1.125 260 Y HN 0.136 nan 8.280 nan 0.000 0.524 261 K N -0.238 120.202 120.400 0.065 0.000 2.103 261 K HA -0.172 4.150 4.320 0.003 0.000 0.207 261 K C 0.530 177.129 176.600 -0.002 0.000 1.048 261 K CA 2.214 58.519 56.287 0.029 0.000 0.930 261 K CB -0.364 32.136 32.500 0.001 0.000 0.716 261 K HN 0.298 nan 8.250 nan 0.000 0.444 262 N N 0.680 119.360 118.700 -0.034 0.000 2.214 262 N HA 0.049 4.791 4.740 0.003 0.000 0.214 262 N C -0.905 174.566 175.510 -0.066 0.000 1.132 262 N CA -0.278 52.738 53.050 -0.056 0.000 0.856 262 N CB 0.591 39.033 38.487 -0.074 0.000 1.020 262 N HN 0.141 nan 8.380 nan 0.000 0.509 263 E N 1.670 121.850 120.200 -0.034 0.000 2.089 263 E HA 0.095 4.447 4.350 0.003 0.000 0.284 263 E C -1.556 174.942 176.600 -0.171 0.000 1.023 263 E CA -1.803 54.565 56.400 -0.053 0.000 0.819 263 E CB 1.457 31.213 29.700 0.093 0.000 1.076 263 E HN 0.185 nan 8.360 nan 0.000 0.396 264 P HA -0.071 nan 4.420 nan 0.000 0.223 264 P C 0.593 177.624 177.300 -0.448 0.000 1.151 264 P CA 0.940 63.787 63.100 -0.422 0.000 0.787 264 P CB 0.144 31.435 31.700 -0.682 0.000 0.788 265 F N -0.979 118.862 119.950 -0.182 0.000 2.695 265 F HA 0.156 4.685 4.527 0.003 0.000 0.303 265 F C 0.915 176.420 175.800 -0.491 0.000 1.091 265 F CA -0.178 57.678 58.000 -0.240 0.000 1.300 265 F CB 0.066 38.895 39.000 -0.283 0.000 1.071 265 F HN -0.355 nan 8.300 nan 0.000 0.578 266 V N 1.189 120.742 119.914 -0.603 0.000 2.444 266 V HA 0.345 4.466 4.120 0.003 0.000 0.294 266 V C -0.737 174.856 176.094 -0.836 0.000 1.022 266 V CA -0.795 61.087 62.300 -0.698 0.000 0.850 266 V CB 1.299 32.630 31.823 -0.820 0.000 0.992 266 V HN 0.102 nan 8.190 nan 0.000 0.426 267 H N 3.467 122.383 119.070 -0.257 0.000 2.762 267 H HA 0.396 4.954 4.556 0.003 0.000 0.310 267 H C -0.722 174.627 175.328 0.035 0.000 1.004 267 H CA -0.538 55.426 56.048 -0.139 0.000 1.267 267 H CB 1.987 31.570 29.762 -0.299 0.000 1.437 267 H HN 0.400 nan 8.280 nan 0.000 0.498 268 V N 5.647 125.664 119.914 0.172 0.000 2.427 268 V HA 0.062 4.184 4.120 0.003 0.000 0.268 268 V C 0.975 177.221 176.094 0.253 0.000 1.046 268 V CA -0.281 62.145 62.300 0.210 0.000 0.970 268 V CB 0.293 32.220 31.823 0.174 0.000 1.001 268 V HN 0.505 nan 8.190 nan 0.000 0.476 269 L N 6.979 128.382 121.223 0.300 0.000 2.466 269 L HA 0.343 4.685 4.340 0.003 0.000 0.257 269 L C -1.737 175.309 176.870 0.294 0.000 1.189 269 L CA -1.494 53.512 54.840 0.278 0.000 0.813 269 L CB 0.158 42.378 42.059 0.269 0.000 1.118 269 L HN 0.431 nan 8.230 nan 0.000 0.471 273 I N 1.927 122.140 120.570 -0.596 0.000 2.377 273 I HA 0.560 4.732 4.170 0.003 0.000 0.293 273 I C -0.836 174.981 176.117 -0.499 0.000 0.987 273 I CA -1.448 59.541 61.300 -0.518 0.000 1.185 273 I CB 0.867 38.789 38.000 -0.129 0.000 1.341 273 I HN -0.028 nan 8.210 nan 0.000 0.455 274 Y N 5.763 126.110 120.300 0.079 0.000 2.468 274 Y HA 0.546 5.098 4.550 0.003 0.000 0.342 274 Y C -2.031 173.827 175.900 -0.071 0.000 1.021 274 Y CA -3.209 54.901 58.100 0.017 0.000 1.079 274 Y CB 0.562 39.003 38.460 -0.031 0.000 1.226 274 Y HN 0.373 nan 8.280 nan 0.000 0.460 275 P HA 0.225 nan 4.420 nan 0.000 0.279 275 P C -0.784 176.150 177.300 -0.609 0.000 1.239 275 P CA -0.362 62.579 63.100 -0.265 0.000 0.789 275 P CB 1.279 33.020 31.700 0.068 0.000 0.933 276 S N 0.724 115.583 115.700 -1.401 0.000 2.489 276 S HA 0.230 4.702 4.470 0.003 0.000 0.291 276 S C 1.612 175.863 174.600 -0.583 0.000 1.151 276 S CA -0.308 57.282 58.200 -1.016 0.000 1.082 276 S CB 0.905 63.288 63.200 -1.362 0.000 1.019 276 S HN 0.616 nan 8.310 nan 0.000 0.492 277 T N 0.945 115.366 114.554 -0.222 0.000 2.833 277 T HA -0.136 4.216 4.350 0.003 0.000 0.269 277 T C 1.478 176.240 174.700 0.103 0.000 1.054 277 T CA 1.035 63.125 62.100 -0.016 0.000 1.135 277 T CB -0.264 68.620 68.868 0.026 0.000 0.869 277 T HN 0.544 nan 8.240 nan 0.000 0.466 278 K N -0.613 119.852 120.400 0.108 0.000 2.439 278 K HA -0.044 4.278 4.320 0.003 0.000 0.197 278 K C 1.563 178.460 176.600 0.496 0.000 1.041 278 K CA 0.548 57.028 56.287 0.322 0.000 0.970 278 K CB -0.210 32.449 32.500 0.264 0.000 0.773 278 K HN 0.410 nan 8.250 nan 0.000 0.479 279 W N 0.040 121.445 121.300 0.175 0.000 2.424 279 W HA -0.140 4.522 4.660 0.002 0.000 0.264 279 W C 1.594 178.285 176.519 0.288 0.000 1.229 279 W CA 0.213 57.581 57.345 0.039 0.000 1.208 279 W CB -1.024 28.137 29.460 -0.498 0.000 1.127 279 W HN 0.190 nan 8.180 nan 0.000 0.588 280 C N -2.484 117.152 119.300 0.560 0.000 2.799 280 C HA 0.113 4.575 4.460 0.003 0.000 0.267 280 C C 0.977 176.206 174.990 0.400 0.000 1.257 280 C CA -0.849 58.472 59.018 0.505 0.000 1.702 280 C CB -1.896 26.070 27.740 0.376 0.000 1.934 280 C HN 0.031 nan 8.230 nan 0.000 0.594 281 Y N 2.062 122.529 120.300 0.279 0.000 2.865 281 Y HA 0.298 4.849 4.550 0.002 0.000 0.338 281 Y C 1.460 177.484 175.900 0.206 0.000 1.269 281 Y CA 1.763 59.983 58.100 0.201 0.000 1.585 281 Y CB -0.081 38.485 38.460 0.177 0.000 1.224 281 Y HN 0.537 nan 8.280 nan 0.000 0.554 282 G N 3.127 112.005 108.800 0.130 0.000 2.179 282 G HA2 -0.280 3.682 3.960 0.003 0.000 0.260 282 G HA3 -0.280 3.682 3.960 0.003 0.000 0.260 282 G C 0.159 175.279 174.900 0.367 0.000 0.977 282 G CA 0.483 45.716 45.100 0.222 0.000 0.641 282 G HN 1.223 nan 8.290 nan 0.000 0.533 283 S N -1.393 114.487 115.700 0.300 0.000 2.677 283 S HA 0.667 5.139 4.470 0.003 0.000 0.304 283 S C 0.334 174.921 174.600 -0.021 0.000 1.108 283 S CA 0.066 58.399 58.200 0.222 0.000 0.944 283 S CB 1.875 65.278 63.200 0.337 0.000 1.127 283 S HN 0.181 nan 8.310 nan 0.000 0.511 284 N N 0.217 118.714 118.700 -0.339 0.000 2.314 284 N HA 0.157 4.898 4.740 0.003 0.000 0.200 284 N C -0.486 174.709 175.510 -0.526 0.000 1.135 284 N CA -0.009 52.703 53.050 -0.564 0.000 0.835 284 N CB -0.251 37.591 38.487 -1.075 0.000 0.989 284 N HN 0.553 nan 8.380 nan 0.000 0.478 285 H N -0.881 118.187 119.070 -0.003 0.000 2.482 285 H HA 0.360 4.917 4.556 0.003 0.000 0.344 285 H C -0.415 174.909 175.328 -0.005 0.000 1.151 285 H CA -0.433 55.660 56.048 0.076 0.000 1.300 285 H CB 1.571 31.409 29.762 0.127 0.000 1.494 285 H HN -0.237 nan 8.280 nan 0.000 0.542 286 V N 3.611 123.524 119.914 -0.002 0.000 2.604 286 V HA 0.279 4.401 4.120 0.003 0.000 0.305 286 V C -0.646 175.314 176.094 -0.223 0.000 1.043 286 V CA -0.689 61.580 62.300 -0.052 0.000 0.888 286 V CB 1.405 33.166 31.823 -0.104 0.000 0.995 286 V HN 0.469 nan 8.190 nan 0.000 0.429 287 F N 4.176 124.255 119.950 0.216 0.000 2.495 287 F HA 0.713 5.241 4.527 0.002 0.000 0.327 287 F C -0.011 175.886 175.800 0.163 0.000 1.103 287 F CA -0.609 57.535 58.000 0.239 0.000 0.949 287 F CB 1.782 40.988 39.000 0.344 0.000 1.142 287 F HN 0.211 nan 8.300 nan 0.000 0.457 288 I N 2.120 122.878 120.570 0.313 0.000 2.498 288 I HA 0.684 4.855 4.170 0.003 0.000 0.290 288 I C 0.096 176.350 176.117 0.230 0.000 1.032 288 I CA -0.507 60.925 61.300 0.219 0.000 1.073 288 I CB 1.939 40.044 38.000 0.175 0.000 1.251 288 I HN 0.712 nan 8.210 nan 0.000 0.426 294 E N 1.988 122.203 120.200 0.025 0.000 2.152 294 E HA -0.057 4.294 4.350 0.003 0.000 0.192 294 E C 1.369 177.981 176.600 0.020 0.000 0.983 294 E CA 0.644 57.057 56.400 0.022 0.000 0.818 294 E CB 0.289 30.000 29.700 0.019 0.000 0.758 294 E HN 0.350 nan 8.360 nan 0.000 0.467 295 R N 0.211 120.722 120.500 0.018 0.000 2.148 295 R HA -0.071 4.270 4.340 0.003 0.000 0.227 295 R C 2.130 178.439 176.300 0.016 0.000 1.103 295 R CA 1.699 57.808 56.100 0.015 0.000 0.983 295 R CB -0.149 30.158 30.300 0.012 0.000 0.874 295 R HN 0.203 nan 8.270 nan 0.000 0.451 296 T N -3.027 111.539 114.554 0.021 0.000 3.044 296 T HA 0.130 4.482 4.350 0.003 0.000 0.260 296 T C 0.242 174.959 174.700 0.028 0.000 1.019 296 T CA -0.496 61.617 62.100 0.022 0.000 0.921 296 T CB 0.176 69.057 68.868 0.022 0.000 1.053 296 T HN 0.078 nan 8.240 nan 0.000 0.533 297 N N 1.505 120.222 118.700 0.029 0.000 2.740 297 N HA -0.115 4.627 4.740 0.003 0.000 0.248 297 N C -0.951 174.584 175.510 0.042 0.000 1.062 297 N CA 1.044 54.113 53.050 0.032 0.000 0.704 297 N CB -1.859 36.646 38.487 0.029 0.000 0.968 297 N HN 0.523 nan 8.380 nan 0.000 0.547 298 T N 1.127 115.711 114.554 0.051 0.000 2.743 298 T HA 0.418 4.769 4.350 0.003 0.000 0.292 298 T C 0.509 175.246 174.700 0.062 0.000 0.972 298 T CA -0.603 61.542 62.100 0.074 0.000 0.967 298 T CB 1.760 70.693 68.868 0.108 0.000 0.926 298 T HN 0.185 nan 8.240 nan 0.000 0.459 299 L N 5.549 126.801 121.223 0.048 0.000 2.331 299 L HA 0.541 4.882 4.340 0.003 0.000 0.278 299 L C -0.775 176.077 176.870 -0.031 0.000 1.106 299 L CA -0.130 54.716 54.840 0.010 0.000 0.824 299 L CB 0.151 42.214 42.059 0.006 0.000 1.142 299 L HN 0.578 nan 8.230 nan 0.000 0.443 300 I N 6.559 127.075 120.570 -0.090 0.000 2.330 300 I HA 0.331 4.503 4.170 0.003 0.000 0.289 300 I C -0.262 175.740 176.117 -0.192 0.000 1.001 300 I CA -0.342 60.812 61.300 -0.243 0.000 1.193 300 I CB 1.048 38.886 38.000 -0.270 0.000 1.345 300 I HN 0.564 nan 8.210 nan 0.000 0.461 304 A N 2.953 125.875 122.820 0.170 0.000 2.355 304 A HA 0.944 5.266 4.320 0.003 0.000 0.317 304 A C -0.217 177.481 177.584 0.190 0.000 1.094 304 A CA -0.891 51.248 52.037 0.170 0.000 0.764 304 A CB 0.694 19.802 19.000 0.180 0.000 1.230 304 A HN 1.840 nan 8.150 nan 0.000 0.448 305 I N -1.204 119.444 120.570 0.130 0.000 2.969 305 I HA 0.566 4.737 4.170 0.003 0.000 0.307 305 I C -1.143 175.013 176.117 0.066 0.000 1.149 305 I CA -0.913 60.446 61.300 0.099 0.000 1.008 305 I CB 2.212 40.233 38.000 0.036 0.000 1.232 305 I HN 0.470 nan 8.210 nan 0.000 0.435 306 D N 3.599 124.025 120.400 0.042 0.000 2.325 306 D HA 0.065 4.707 4.640 0.003 0.000 0.251 306 D C 0.998 177.263 176.300 -0.059 0.000 1.196 306 D CA -0.098 53.885 54.000 -0.029 0.000 0.866 306 D CB 0.846 41.620 40.800 -0.044 0.000 1.101 306 D HN 0.736 nan 8.370 nan 0.000 0.476 307 N N 4.429 123.083 118.700 -0.077 0.000 2.289 307 N HA -0.174 4.568 4.740 0.003 0.000 0.184 307 N C 1.583 177.051 175.510 -0.071 0.000 1.016 307 N CA 0.694 53.695 53.050 -0.081 0.000 0.872 307 N CB -0.095 38.331 38.487 -0.102 0.000 0.973 307 N HN 0.484 nan 8.380 nan 0.000 0.433 308 L N 0.120 121.292 121.223 -0.086 0.000 2.509 308 L HA 0.116 4.458 4.340 0.003 0.000 0.222 308 L C 1.639 178.468 176.870 -0.067 0.000 1.123 308 L CA -0.024 54.774 54.840 -0.071 0.000 0.856 308 L CB 0.264 42.264 42.059 -0.097 0.000 0.985 308 L HN -0.015 nan 8.230 nan 0.000 0.456 309 V N -1.169 118.701 119.914 -0.073 0.000 3.654 309 V HA 0.022 4.144 4.120 0.003 0.000 0.204 309 V C 1.931 177.960 176.094 -0.107 0.000 1.135 309 V CA 0.254 62.513 62.300 -0.069 0.000 1.368 309 V CB -0.235 31.567 31.823 -0.035 0.000 1.519 309 V HN 0.058 nan 8.190 nan 0.000 0.496 310 K N 1.718 122.037 120.400 -0.135 0.000 2.152 310 K HA -0.104 4.218 4.320 0.003 0.000 0.206 310 K C 1.725 178.261 176.600 -0.107 0.000 1.048 310 K CA 1.768 57.956 56.287 -0.164 0.000 0.933 310 K CB -1.037 31.362 32.500 -0.168 0.000 0.721 310 K HN 0.519 nan 8.250 nan 0.000 0.447 311 G N -1.820 106.933 108.800 -0.079 0.000 2.744 311 G HA2 0.227 4.189 3.960 0.003 0.000 0.211 311 G HA3 0.227 4.189 3.960 0.003 0.000 0.211 311 G C 0.677 175.545 174.900 -0.052 0.000 1.143 311 G CA 0.722 45.784 45.100 -0.063 0.000 0.788 311 G HN 0.492 nan 8.290 nan 0.000 0.534 312 A N -0.699 122.088 122.820 -0.055 0.000 1.497 312 A HA 0.478 4.799 4.320 0.003 0.000 0.153 312 A C 1.944 179.506 177.584 -0.036 0.000 1.527 312 A CA 0.991 53.010 52.037 -0.030 0.000 2.655 312 A CB -0.777 18.218 19.000 -0.009 0.000 2.828 312 A HN 0.049 nan 8.150 nan 0.000 1.298 313 S N 0.706 116.378 115.700 -0.048 0.000 2.387 313 S HA 0.054 4.526 4.470 0.003 0.000 0.226 313 S C 1.917 176.467 174.600 -0.083 0.000 1.026 313 S CA 1.427 59.581 58.200 -0.077 0.000 0.972 313 S CB -0.487 62.651 63.200 -0.102 0.000 0.814 313 S HN 0.961 nan 8.310 nan 0.000 0.477 314 G N 1.197 109.949 108.800 -0.081 0.000 2.421 314 G HA2 -0.279 3.683 3.960 0.003 0.000 0.216 314 G HA3 -0.279 3.683 3.960 0.003 0.000 0.216 314 G C 1.282 176.098 174.900 -0.140 0.000 1.171 314 G CA 0.974 46.007 45.100 -0.111 0.000 0.775 314 G HN 0.513 nan 8.290 nan 0.000 0.543 315 Q N 0.126 119.844 119.800 -0.136 0.000 2.124 315 Q HA 0.012 4.354 4.340 0.003 0.000 0.202 315 Q C 2.754 178.739 176.000 -0.025 0.000 0.977 315 Q CA 1.583 57.318 55.803 -0.115 0.000 0.850 315 Q CB -0.318 28.354 28.738 -0.110 0.000 0.901 315 Q HN 0.423 nan 8.270 nan 0.000 0.429 316 A N -0.356 122.481 122.820 0.029 0.000 1.877 316 A HA -0.152 4.169 4.320 0.003 0.000 0.216 316 A C 2.190 179.948 177.584 0.290 0.000 1.186 316 A CA 1.629 53.777 52.037 0.185 0.000 0.620 316 A CB -0.770 18.387 19.000 0.261 0.000 0.822 316 A HN 0.305 nan 8.150 nan 0.000 0.443 317 V N -0.094 119.918 119.914 0.163 0.000 2.427 317 V HA -0.296 3.825 4.120 0.003 0.000 0.248 317 V C 2.679 178.872 176.094 0.165 0.000 1.051 317 V CA 2.207 64.617 62.300 0.183 0.000 1.048 317 V CB -0.816 31.062 31.823 0.093 0.000 0.666 317 V HN 0.741 nan 8.190 nan 0.000 0.456 318 Q N 0.132 119.977 119.800 0.075 0.000 2.096 318 Q HA -0.163 4.179 4.340 0.003 0.000 0.204 318 Q C 1.164 177.223 176.000 0.099 0.000 0.982 318 Q CA 1.228 57.072 55.803 0.069 0.000 0.850 318 Q CB 0.042 28.759 28.738 -0.036 0.000 0.901 318 Q HN 0.637 nan 8.270 nan 0.000 0.422 325 G N 1.947 110.818 108.800 0.118 0.000 2.176 325 G HA2 -0.284 3.678 3.960 0.003 0.000 0.252 325 G HA3 -0.284 3.678 3.960 0.003 0.000 0.252 325 G C 0.011 174.973 174.900 0.103 0.000 1.024 325 G CA 0.415 45.564 45.100 0.082 0.000 0.755 325 G HN 0.323 nan 8.290 nan 0.000 0.507 326 L N -0.399 120.907 121.223 0.139 0.000 2.416 326 L HA 0.453 4.795 4.340 0.003 0.000 0.262 326 L C 0.272 177.203 176.870 0.103 0.000 1.093 326 L CA -1.286 53.632 54.840 0.129 0.000 0.801 326 L CB 0.392 42.558 42.059 0.179 0.000 1.191 326 L HN -0.076 nan 8.230 nan 0.000 0.459 327 D N 1.012 121.460 120.400 0.080 0.000 2.520 327 D HA -0.083 4.559 4.640 0.003 0.000 0.243 327 D C 0.915 177.264 176.300 0.083 0.000 1.160 327 D CA 0.516 54.549 54.000 0.056 0.000 0.877 327 D CB 0.761 41.580 40.800 0.032 0.000 1.150 327 D HN 0.559 nan 8.370 nan 0.000 0.494 328 E N 1.220 121.467 120.200 0.077 0.000 2.209 328 E HA -0.189 4.163 4.350 0.003 0.000 0.196 328 E C 1.219 177.931 176.600 0.186 0.000 0.993 328 E CA 1.131 57.606 56.400 0.125 0.000 0.819 328 E CB 0.252 30.014 29.700 0.104 0.000 0.745 328 E HN 0.560 nan 8.360 nan 0.000 0.477 329 T N -1.202 113.422 114.554 0.117 0.000 3.148 329 T HA 0.088 4.440 4.350 0.003 0.000 0.253 329 T C 0.684 175.449 174.700 0.109 0.000 1.134 329 T CA -0.291 61.905 62.100 0.161 0.000 1.051 329 T CB 0.108 68.958 68.868 -0.030 0.000 0.959 329 T HN -0.140 nan 8.240 nan 0.000 0.525 330 K N 1.730 122.164 120.400 0.057 0.000 2.447 330 K HA 0.299 4.621 4.320 0.003 0.000 0.281 330 K C 1.482 177.936 176.600 -0.242 0.000 1.031 330 K CA 0.975 57.202 56.287 -0.099 0.000 1.019 330 K CB 0.427 32.860 32.500 -0.112 0.000 0.918 330 K HN 0.489 nan 8.250 nan 0.000 0.476 331 G N 2.486 111.122 108.800 -0.274 0.000 2.184 331 G HA2 -0.261 3.700 3.960 0.003 0.000 0.264 331 G HA3 -0.261 3.700 3.960 0.003 0.000 0.264 331 G C 0.422 175.454 174.900 0.219 0.000 0.975 331 G CA 0.320 45.358 45.100 -0.104 0.000 0.642 331 G HN 0.554 nan 8.290 nan 0.000 0.536 332 L N -0.357 120.935 121.223 0.114 0.000 3.267 332 L HA 0.338 4.679 4.340 0.003 0.000 0.289 332 L C 1.595 178.343 176.870 -0.203 0.000 1.260 332 L CA -0.126 54.657 54.840 -0.095 0.000 1.034 332 L CB 0.413 42.447 42.059 -0.041 0.000 1.413 332 L HN 0.190 nan 8.230 nan 0.000 0.594 333 E N 0.986 121.182 120.200 -0.007 0.000 2.482 333 E HA -0.013 4.339 4.350 0.003 0.000 0.196 333 E C 0.179 176.819 176.600 0.066 0.000 1.047 333 E CA 0.237 56.665 56.400 0.046 0.000 0.869 333 E CB 0.143 29.892 29.700 0.082 0.000 0.836 333 E HN 0.396 nan 8.360 nan 0.000 0.520 334 F N 1.370 121.423 119.950 0.171 0.000 2.382 334 F HA 0.280 4.809 4.527 0.003 0.000 0.331 334 F C 0.790 176.727 175.800 0.228 0.000 1.121 334 F CA -1.213 56.879 58.000 0.153 0.000 1.183 334 F CB 0.095 39.161 39.000 0.110 0.000 1.207 334 F HN -0.321 nan 8.300 nan 0.000 0.555 335 T N -0.681 114.058 114.554 0.309 0.000 2.902 335 T HA 0.538 4.889 4.350 0.003 0.000 0.280 335 T C -2.619 172.269 174.700 0.314 0.000 0.992 335 T CA -2.085 60.142 62.100 0.212 0.000 1.015 335 T CB 0.950 69.869 68.868 0.085 0.000 1.044 335 T HN 0.439 nan 8.240 nan 0.000 0.520 336 P HA 0.168 nan 4.420 nan 0.000 0.266 336 P C -0.438 177.041 177.300 0.298 0.000 1.193 336 P CA -0.253 63.056 63.100 0.348 0.000 0.770 336 P CB 0.275 32.185 31.700 0.351 0.000 0.836 337 I N 3.295 124.057 120.570 0.319 0.000 2.385 337 I HA 0.455 4.626 4.170 0.003 0.000 0.294 337 I C -1.181 175.058 176.117 0.202 0.000 0.988 337 I CA -0.595 60.833 61.300 0.214 0.000 1.265 337 I CB 0.339 38.432 38.000 0.157 0.000 1.388 337 I HN 0.274 nan 8.210 nan 0.000 0.480 338 Y N 7.841 128.149 120.300 0.014 0.000 2.482 338 Y HA 0.583 5.134 4.550 0.003 0.000 0.334 338 Y C -2.268 173.618 175.900 -0.024 0.000 1.091 338 Y CA -1.158 56.941 58.100 -0.001 0.000 1.027 338 Y CB 1.182 39.664 38.460 0.037 0.000 1.306 338 Y HN 0.562 nan 8.280 nan 0.000 0.446 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 62.520 63.100 -0.967 0.000 0.800 339 P CB 0.000 31.291 31.700 -0.681 0.000 0.726