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 2i6l_1_A DATA FIRST_RESID 13 DATA SEQUENCE GFDLGSRYMD LKPLXXXXXG LVFSAVDNDC DKRVAIKKIV LTDPQSVKHA DATA SEQUENCE LREIKIIRRL DHDNIVKVFE ILGPSGSQLT DXXXXLTELN SVYIVQEYME DATA SEQUENCE TDLANVLEQG PLLEEHARLF MYQLLRGLKY IHSANVLHRD LKPANLFINT DATA SEQUENCE EDLVLKIGDF GLARIMXXXX XXXXHLSEGL VTKWYRSPRL LLSPNNYTKA DATA SEQUENCE IDMWAAGCIF AEMLTGKTLF AGAHELEQMQ LILESIPVVH EEDRQELLSV DATA SEQUENCE IPVYIRNDMT EPHKPLTQLL PGISREAVDF LEQILTFSPM DRLTAEEALS DATA SEQUENCE HPYMSIYSF 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 13 G C 0.000 174.900 174.900 0.000 0.000 0.946 13 G CA 0.000 45.109 45.100 0.015 0.000 0.502 14 F N 0.739 120.681 119.950 -0.012 0.000 2.507 14 F HA 0.798 5.324 4.527 -0.003 0.000 0.327 14 F C 0.170 175.933 175.800 -0.061 0.000 1.068 14 F CA -0.426 57.552 58.000 -0.036 0.000 0.965 14 F CB 0.371 39.344 39.000 -0.045 0.000 1.192 14 F HN 0.308 nan 8.300 nan 0.000 0.476 15 D N 0.689 121.053 120.400 -0.059 0.000 2.210 15 D HA 0.584 5.222 4.640 -0.003 0.000 0.249 15 D C -0.898 175.344 176.300 -0.098 0.000 1.062 15 D CA -0.416 53.548 54.000 -0.060 0.000 0.891 15 D CB 1.904 42.678 40.800 -0.044 0.000 1.186 15 D HN 1.115 nan 8.370 nan 0.000 0.432 16 L N 2.350 123.516 121.223 -0.096 0.000 2.319 16 L HA 0.677 5.015 4.340 -0.003 0.000 0.281 16 L C 1.015 177.861 176.870 -0.039 0.000 1.005 16 L CA 0.904 55.649 54.840 -0.158 0.000 0.828 16 L CB 0.900 42.756 42.059 -0.338 0.000 1.227 16 L HN 1.331 nan 8.230 nan 0.000 0.415 17 G N 3.510 112.276 108.800 -0.057 0.000 2.645 17 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.246 17 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.246 17 G C 0.523 175.405 174.900 -0.031 0.000 1.322 17 G CA 0.157 45.246 45.100 -0.017 0.000 0.898 17 G HN 1.369 nan 8.290 nan 0.000 0.573 18 S N -0.922 114.751 115.700 -0.044 0.000 2.593 18 S HA 0.192 4.660 4.470 -0.003 0.000 0.217 18 S C 1.767 176.289 174.600 -0.130 0.000 0.966 18 S CA 1.237 59.395 58.200 -0.071 0.000 0.914 18 S CB 0.480 63.644 63.200 -0.060 0.000 0.776 18 S HN 0.856 nan 8.310 nan 0.000 0.523 19 R N -0.563 119.812 120.500 -0.207 0.000 2.369 19 R HA 0.312 4.650 4.340 -0.003 0.000 0.210 19 R C -0.935 175.002 176.300 -0.604 0.000 0.881 19 R CA 0.028 55.851 56.100 -0.461 0.000 1.031 19 R CB 0.510 30.397 30.300 -0.689 0.000 1.184 19 R HN 0.404 nan 8.270 nan 0.000 0.581 20 Y N -0.014 120.241 120.300 -0.075 0.000 2.341 20 Y HA 0.439 4.987 4.550 -0.003 0.000 0.338 20 Y C -0.115 175.732 175.900 -0.088 0.000 0.965 20 Y CA -0.694 57.359 58.100 -0.078 0.000 1.108 20 Y CB 1.994 40.393 38.460 -0.101 0.000 1.180 20 Y HN -0.238 nan 8.280 nan 0.000 0.458 21 M N 0.517 120.156 119.600 0.066 0.000 2.761 21 M HA 0.380 4.858 4.480 -0.003 0.000 0.305 21 M C -0.189 176.122 176.300 0.017 0.000 1.235 21 M CA -1.279 54.028 55.300 0.012 0.000 0.850 21 M CB 1.544 34.137 32.600 -0.012 0.000 1.744 21 M HN 0.749 nan 8.290 nan 0.000 0.480 22 D N 0.127 120.528 120.400 0.002 0.000 2.772 22 D HA -0.120 4.519 4.640 -0.003 0.000 0.233 22 D C -0.838 175.478 176.300 0.027 0.000 1.143 22 D CA 0.366 54.373 54.000 0.011 0.000 0.700 22 D CB -0.902 39.903 40.800 0.008 0.000 1.076 22 D HN 0.459 nan 8.370 nan 0.000 0.430 23 L N 0.466 121.692 121.223 0.004 0.000 2.500 23 L HA 0.257 4.595 4.340 -0.003 0.000 0.272 23 L C 0.946 177.896 176.870 0.132 0.000 1.149 23 L CA 0.225 55.073 54.840 0.013 0.000 0.897 23 L CB 0.607 42.541 42.059 -0.208 0.000 1.178 23 L HN 0.098 nan 8.230 nan 0.000 0.473 24 K N 3.542 124.087 120.400 0.242 0.000 2.378 24 K HA 0.590 4.909 4.320 -0.003 0.000 0.252 24 K C -2.719 174.065 176.600 0.306 0.000 0.931 24 K CA -1.508 54.930 56.287 0.251 0.000 0.794 24 K CB 2.280 34.860 32.500 0.134 0.000 1.181 24 K HN 0.605 nan 8.250 nan 0.000 0.425 25 P HA 0.334 nan 4.420 nan 0.000 0.271 25 P C -0.256 177.019 177.300 -0.041 0.000 1.216 25 P CA -0.212 62.828 63.100 -0.099 0.000 0.776 25 P CB 0.464 32.078 31.700 -0.144 0.000 0.881 33 L N 1.152 122.228 121.223 -0.246 0.000 2.629 33 L HA 0.726 5.064 4.340 -0.003 0.000 0.230 33 L C 0.407 177.157 176.870 -0.200 0.000 1.151 33 L CA 0.151 54.895 54.840 -0.160 0.000 0.924 33 L CB -0.161 41.876 42.059 -0.036 0.000 1.137 33 L HN 0.434 nan 8.230 nan 0.000 0.457 34 V N -0.193 119.476 119.914 -0.407 0.000 2.448 34 V HA 0.753 4.872 4.120 -0.003 0.000 0.295 34 V C -0.658 175.176 176.094 -0.432 0.000 1.025 34 V CA -0.923 61.239 62.300 -0.231 0.000 0.859 34 V CB 1.187 32.945 31.823 -0.109 0.000 0.988 34 V HN 0.381 nan 8.190 nan 0.000 0.431 35 F N 1.388 121.370 119.950 0.054 0.000 2.593 35 F HA 0.668 5.193 4.527 -0.003 0.000 0.320 35 F C 0.585 176.430 175.800 0.074 0.000 1.060 35 F CA -0.766 57.270 58.000 0.060 0.000 0.940 35 F CB 2.184 41.215 39.000 0.051 0.000 1.268 35 F HN 0.483 nan 8.300 nan 0.000 0.475 36 S N 1.069 116.938 115.700 0.282 0.000 2.616 36 S HA 0.934 5.403 4.470 -0.003 0.000 0.277 36 S C -0.590 174.100 174.600 0.149 0.000 1.234 36 S CA -0.389 57.933 58.200 0.203 0.000 1.028 36 S CB 1.668 64.950 63.200 0.137 0.000 0.988 36 S HN 1.081 nan 8.310 nan 0.000 0.522 37 A N 0.970 123.847 122.820 0.095 0.000 2.609 37 A HA 0.737 5.055 4.320 -0.003 0.000 0.291 37 A C -0.606 177.025 177.584 0.078 0.000 1.096 37 A CA -0.518 51.569 52.037 0.083 0.000 0.684 37 A CB 1.092 20.145 19.000 0.090 0.000 1.282 37 A HN 1.953 nan 8.150 nan 0.000 0.412 38 V N -0.569 119.393 119.914 0.079 0.000 2.398 38 V HA 0.642 4.761 4.120 -0.003 0.000 0.286 38 V C -0.558 175.593 176.094 0.095 0.000 1.026 38 V CA -0.605 61.730 62.300 0.059 0.000 0.868 38 V CB 1.492 33.319 31.823 0.008 0.000 0.982 38 V HN 0.785 nan 8.190 nan 0.000 0.443 39 D N 4.511 124.967 120.400 0.094 0.000 2.338 39 D HA 0.093 4.731 4.640 -0.003 0.000 0.255 39 D C 1.252 177.494 176.300 -0.097 0.000 1.237 39 D CA 0.075 54.071 54.000 -0.006 0.000 0.883 39 D CB 1.089 41.916 40.800 0.044 0.000 1.087 39 D HN 0.848 nan 8.370 nan 0.000 0.485 40 N N 2.956 121.558 118.700 -0.164 0.000 2.453 40 N HA -0.199 4.540 4.740 -0.003 0.000 0.183 40 N C 1.126 176.566 175.510 -0.117 0.000 1.041 40 N CA 1.594 54.570 53.050 -0.123 0.000 0.900 40 N CB -0.640 37.772 38.487 -0.125 0.000 0.961 40 N HN 0.459 nan 8.380 nan 0.000 0.443 41 D N 0.443 120.756 120.400 -0.146 0.000 2.144 41 D HA -0.066 4.572 4.640 -0.003 0.000 0.199 41 D C 1.930 178.177 176.300 -0.089 0.000 0.984 41 D CA 1.708 55.638 54.000 -0.117 0.000 0.834 41 D CB -0.624 40.097 40.800 -0.131 0.000 0.955 41 D HN 0.526 nan 8.370 nan 0.000 0.465 42 C N -1.027 118.222 119.300 -0.085 0.000 3.188 42 C HA 0.570 5.029 4.460 -0.003 0.000 0.315 42 C C 1.689 176.648 174.990 -0.051 0.000 1.285 42 C CA 0.437 59.415 59.018 -0.067 0.000 1.729 42 C CB -0.126 27.569 27.740 -0.076 0.000 2.257 42 C HN 0.859 nan 8.230 nan 0.000 0.645 43 D N 0.440 120.811 120.400 -0.049 0.000 2.800 43 D HA 0.074 4.712 4.640 -0.003 0.000 0.232 43 D C -0.150 176.135 176.300 -0.026 0.000 1.137 43 D CA 1.493 55.471 54.000 -0.035 0.000 0.718 43 D CB -2.080 38.701 40.800 -0.033 0.000 1.084 43 D HN 0.976 nan 8.370 nan 0.000 0.432 44 K N -0.041 120.348 120.400 -0.018 0.000 2.221 44 K HA 0.825 5.144 4.320 -0.003 0.000 0.258 44 K C 0.282 176.898 176.600 0.025 0.000 0.944 44 K CA -0.098 56.188 56.287 -0.002 0.000 0.823 44 K CB 1.289 33.785 32.500 -0.007 0.000 1.113 44 K HN 0.795 nan 8.250 nan 0.000 0.431 45 R N 1.071 121.570 120.500 -0.002 0.000 2.442 45 R HA 0.431 4.769 4.340 -0.003 0.000 0.291 45 R C 0.032 176.392 176.300 0.099 0.000 1.069 45 R CA 0.187 56.263 56.100 -0.040 0.000 1.022 45 R CB 0.281 30.425 30.300 -0.259 0.000 0.976 45 R HN 0.699 nan 8.270 nan 0.000 0.443 46 V N 0.472 120.477 119.914 0.152 0.000 3.130 46 V HA 0.889 5.007 4.120 -0.003 0.000 0.310 46 V C -0.882 175.341 176.094 0.214 0.000 1.158 46 V CA -1.064 61.398 62.300 0.271 0.000 1.029 46 V CB 1.889 33.930 31.823 0.363 0.000 1.057 46 V HN 0.868 nan 8.190 nan 0.000 0.436 47 A N 2.920 125.837 122.820 0.161 0.000 2.305 47 A HA 0.922 5.241 4.320 -0.003 0.000 0.322 47 A C -0.567 177.035 177.584 0.030 0.000 1.187 47 A CA -0.716 51.389 52.037 0.113 0.000 0.825 47 A CB 0.624 19.627 19.000 0.006 0.000 1.164 47 A HN 0.933 nan 8.150 nan 0.000 0.498 48 I N 1.710 122.333 120.570 0.087 0.000 2.447 48 I HA 0.347 4.515 4.170 -0.003 0.000 0.287 48 I C -0.177 176.062 176.117 0.203 0.000 1.023 48 I CA -0.497 60.857 61.300 0.091 0.000 1.083 48 I CB 2.099 40.125 38.000 0.043 0.000 1.245 48 I HN 0.700 nan 8.210 nan 0.000 0.434 49 K N 6.527 127.010 120.400 0.138 0.000 2.235 49 K HA 0.354 4.672 4.320 -0.003 0.000 0.266 49 K C -0.569 176.107 176.600 0.126 0.000 0.980 49 K CA -0.715 55.644 56.287 0.120 0.000 0.849 49 K CB 1.397 33.914 32.500 0.028 0.000 1.098 49 K HN 0.475 nan 8.250 nan 0.000 0.445 50 K N 6.089 126.558 120.400 0.114 0.000 2.248 50 K HA 0.226 4.545 4.320 -0.003 0.000 0.281 50 K C -0.734 175.763 176.600 -0.170 0.000 1.054 50 K CA -0.425 55.746 56.287 -0.193 0.000 0.903 50 K CB 0.553 32.996 32.500 -0.095 0.000 1.077 50 K HN 0.590 nan 8.250 nan 0.000 0.474 51 I N 5.565 125.995 120.570 -0.233 0.000 2.306 51 I HA 0.120 4.288 4.170 -0.003 0.000 0.288 51 I C -0.210 175.817 176.117 -0.150 0.000 1.036 51 I CA -1.068 60.151 61.300 -0.133 0.000 1.221 51 I CB 1.445 39.395 38.000 -0.084 0.000 1.385 51 I HN 0.302 nan 8.210 nan 0.000 0.472 52 V N 7.698 127.550 119.914 -0.103 0.000 2.572 52 V HA 0.115 4.233 4.120 -0.003 0.000 0.291 52 V C 0.417 176.482 176.094 -0.049 0.000 1.039 52 V CA -0.128 62.126 62.300 -0.077 0.000 1.055 52 V CB 1.084 32.880 31.823 -0.045 0.000 0.969 52 V HN 0.476 nan 8.190 nan 0.000 0.482 53 L N 5.602 126.798 121.223 -0.045 0.000 2.262 53 L HA 0.544 4.883 4.340 -0.003 0.000 0.288 53 L C 1.100 177.957 176.870 -0.022 0.000 1.035 53 L CA 0.213 55.035 54.840 -0.031 0.000 0.820 53 L CB 0.817 42.857 42.059 -0.031 0.000 1.204 53 L HN 0.940 nan 8.230 nan 0.000 0.424 54 T N 0.116 114.659 114.554 -0.018 0.000 3.111 54 T HA 0.285 4.633 4.350 -0.003 0.000 0.236 54 T C 0.568 175.258 174.700 -0.017 0.000 0.984 54 T CA 1.136 63.228 62.100 -0.014 0.000 1.195 54 T CB 0.058 68.921 68.868 -0.008 0.000 0.929 54 T HN 0.578 nan 8.240 nan 0.000 0.431 55 D N 0.678 121.064 120.400 -0.023 0.000 2.585 55 D HA 0.583 5.221 4.640 -0.003 0.000 0.254 55 D C -2.161 174.110 176.300 -0.049 0.000 1.067 55 D CA -0.741 53.241 54.000 -0.031 0.000 1.090 55 D CB 0.689 41.472 40.800 -0.028 0.000 1.408 55 D HN 0.067 nan 8.370 nan 0.000 0.554 56 P HA -0.046 nan 4.420 nan 0.000 0.219 56 P C 1.794 179.016 177.300 -0.130 0.000 1.150 56 P CA 2.342 65.397 63.100 -0.074 0.000 0.814 56 P CB -0.032 31.632 31.700 -0.060 0.000 0.787 57 Q N 0.998 120.708 119.800 -0.150 0.000 2.119 57 Q HA -0.147 4.192 4.340 -0.003 0.000 0.201 57 Q C 2.338 178.117 176.000 -0.369 0.000 0.972 57 Q CA 2.383 58.010 55.803 -0.293 0.000 0.847 57 Q CB -1.785 26.851 28.738 -0.170 0.000 0.903 57 Q HN 0.511 nan 8.270 nan 0.000 0.433 58 S N -0.644 114.977 115.700 -0.131 0.000 2.387 58 S HA -0.096 4.372 4.470 -0.003 0.000 0.226 58 S C 2.112 176.685 174.600 -0.045 0.000 1.026 58 S CA 1.279 59.459 58.200 -0.033 0.000 0.972 58 S CB -0.458 62.741 63.200 -0.000 0.000 0.814 58 S HN 0.494 nan 8.310 nan 0.000 0.477 59 V N 2.668 122.540 119.914 -0.069 0.000 2.358 59 V HA -0.073 4.046 4.120 -0.003 0.000 0.246 59 V C 3.304 179.361 176.094 -0.061 0.000 1.047 59 V CA 2.212 64.481 62.300 -0.051 0.000 1.035 59 V CB -1.581 30.214 31.823 -0.047 0.000 0.658 59 V HN 0.801 nan 8.190 nan 0.000 0.452 60 K N -0.376 119.948 120.400 -0.127 0.000 2.032 60 K HA -0.276 4.042 4.320 -0.003 0.000 0.209 60 K C 1.849 178.415 176.600 -0.058 0.000 1.048 60 K CA 2.227 58.436 56.287 -0.131 0.000 0.927 60 K CB -1.362 31.003 32.500 -0.225 0.000 0.712 60 K HN 0.797 nan 8.250 nan 0.000 0.441 61 H N -0.624 118.438 119.070 -0.013 0.000 2.423 61 H HA 0.175 4.730 4.556 -0.003 0.000 0.297 61 H C 2.654 177.975 175.328 -0.012 0.000 1.075 61 H CA 0.591 56.632 56.048 -0.013 0.000 1.342 61 H CB 0.147 29.900 29.762 -0.015 0.000 1.395 61 H HN 0.577 nan 8.280 nan 0.000 0.530 62 A N 0.890 123.765 122.820 0.092 0.000 1.877 62 A HA -0.140 4.179 4.320 -0.003 0.000 0.216 62 A C 2.085 179.687 177.584 0.030 0.000 1.186 62 A CA 1.286 53.348 52.037 0.043 0.000 0.620 62 A CB -0.472 18.535 19.000 0.012 0.000 0.822 62 A HN 0.188 nan 8.150 nan 0.000 0.443 63 L N -0.605 120.630 121.223 0.021 0.000 2.109 63 L HA -0.014 4.325 4.340 -0.003 0.000 0.207 63 L C 2.517 179.398 176.870 0.019 0.000 1.086 63 L CA 1.852 56.700 54.840 0.013 0.000 0.760 63 L CB -0.713 41.347 42.059 0.003 0.000 0.910 63 L HN 0.454 nan 8.230 nan 0.000 0.437 64 R N -0.276 120.245 120.500 0.035 0.000 2.081 64 R HA -0.206 4.132 4.340 -0.003 0.000 0.235 64 R C 2.281 178.598 176.300 0.029 0.000 1.131 64 R CA 1.700 57.823 56.100 0.037 0.000 0.960 64 R CB -0.129 30.211 30.300 0.067 0.000 0.856 64 R HN 0.459 nan 8.270 nan 0.000 0.436 65 E N 0.375 120.598 120.200 0.038 0.000 2.051 65 E HA -0.196 4.152 4.350 -0.003 0.000 0.192 65 E C 2.034 178.639 176.600 0.008 0.000 0.991 65 E CA 1.378 57.798 56.400 0.034 0.000 0.799 65 E CB -0.087 29.638 29.700 0.042 0.000 0.748 65 E HN 0.404 nan 8.360 nan 0.000 0.449 66 I N 0.897 121.471 120.570 0.007 0.000 2.163 66 I HA -0.306 3.862 4.170 -0.003 0.000 0.243 66 I C 2.490 178.597 176.117 -0.016 0.000 1.085 66 I CA 1.364 62.662 61.300 -0.003 0.000 1.347 66 I CB -0.181 37.822 38.000 0.005 0.000 1.044 66 I HN 0.090 nan 8.210 nan 0.000 0.408 67 K N 0.607 120.999 120.400 -0.012 0.000 2.057 67 K HA -0.135 4.183 4.320 -0.003 0.000 0.207 67 K C 2.068 178.643 176.600 -0.041 0.000 1.049 67 K CA 1.368 57.644 56.287 -0.019 0.000 0.931 67 K CB -0.152 32.342 32.500 -0.010 0.000 0.714 67 K HN 0.272 nan 8.250 nan 0.000 0.440 68 I N 1.534 122.072 120.570 -0.052 0.000 2.179 68 I HA -0.273 3.895 4.170 -0.003 0.000 0.242 68 I C 2.399 178.404 176.117 -0.187 0.000 1.088 68 I CA 1.224 62.464 61.300 -0.100 0.000 1.357 68 I CB -0.331 37.624 38.000 -0.074 0.000 1.051 68 I HN 0.200 nan 8.210 nan 0.000 0.409 69 I N -1.361 119.094 120.570 -0.191 0.000 2.439 69 I HA -0.190 3.979 4.170 -0.003 0.000 0.251 69 I C 2.786 178.819 176.117 -0.140 0.000 1.139 69 I CA 0.811 61.959 61.300 -0.252 0.000 1.438 69 I CB -0.570 37.326 38.000 -0.175 0.000 1.085 69 I HN -0.086 nan 8.210 nan 0.000 0.427 70 R N 1.051 121.506 120.500 -0.075 0.000 2.096 70 R HA -0.021 4.317 4.340 -0.003 0.000 0.235 70 R C 2.680 178.969 176.300 -0.018 0.000 1.127 70 R CA 1.778 57.860 56.100 -0.029 0.000 0.968 70 R CB -1.744 28.550 30.300 -0.011 0.000 0.861 70 R HN 0.817 nan 8.270 nan 0.000 0.440 71 R N 0.492 120.971 120.500 -0.034 0.000 2.363 71 R HA 0.409 4.748 4.340 -0.003 0.000 0.236 71 R C 0.651 176.960 176.300 0.015 0.000 0.966 71 R CA 0.480 56.574 56.100 -0.011 0.000 1.100 71 R CB -0.549 29.736 30.300 -0.026 0.000 1.125 71 R HN 0.306 nan 8.270 nan 0.000 0.514 72 L N 1.476 122.706 121.223 0.012 0.000 2.316 72 L HA 0.510 4.848 4.340 -0.003 0.000 0.280 72 L C -0.562 176.385 176.870 0.128 0.000 1.006 72 L CA -0.564 54.346 54.840 0.116 0.000 0.836 72 L CB 1.957 43.989 42.059 -0.046 0.000 1.221 72 L HN 0.449 nan 8.230 nan 0.000 0.418 73 D N 2.688 123.209 120.400 0.202 0.000 2.542 73 D HA 0.559 5.197 4.640 -0.003 0.000 0.252 73 D C -1.222 174.979 176.300 -0.165 0.000 1.222 73 D CA -0.294 53.731 54.000 0.042 0.000 0.895 73 D CB 1.859 42.696 40.800 0.062 0.000 1.207 73 D HN 0.641 nan 8.370 nan 0.000 0.558 74 H N 0.830 119.681 119.070 -0.365 0.000 3.094 74 H HA 0.208 4.763 4.556 -0.002 0.000 0.346 74 H C -0.412 174.771 175.328 -0.242 0.000 1.238 74 H CA -0.478 55.259 56.048 -0.517 0.000 1.209 74 H CB 2.488 31.585 29.762 -1.107 0.000 1.911 74 H HN 0.353 nan 8.280 nan 0.000 0.540 75 D N 1.967 122.070 120.400 -0.495 0.000 2.190 75 D HA -0.140 4.498 4.640 -0.003 0.000 0.200 75 D C 0.374 176.649 176.300 -0.043 0.000 0.992 75 D CA 1.419 55.278 54.000 -0.235 0.000 0.854 75 D CB 0.133 40.771 40.800 -0.271 0.000 0.936 75 D HN 0.506 nan 8.370 nan 0.000 0.462 76 N N -0.364 118.426 118.700 0.150 0.000 2.273 76 N HA 0.112 4.850 4.740 -0.003 0.000 0.231 76 N C -0.535 175.060 175.510 0.143 0.000 1.134 76 N CA -0.106 53.039 53.050 0.158 0.000 0.856 76 N CB 0.946 39.529 38.487 0.159 0.000 1.068 76 N HN 0.007 nan 8.380 nan 0.000 0.510 77 I N 0.954 121.604 120.570 0.134 0.000 2.498 77 I HA 0.265 4.434 4.170 -0.003 0.000 0.290 77 I C 0.211 176.382 176.117 0.090 0.000 1.032 77 I CA -1.164 60.227 61.300 0.151 0.000 1.073 77 I CB 1.614 39.700 38.000 0.143 0.000 1.251 77 I HN -0.251 nan 8.210 nan 0.000 0.426 78 V N 6.276 126.250 119.914 0.100 0.000 2.599 78 V HA 0.007 4.125 4.120 -0.003 0.000 0.300 78 V C 0.959 177.018 176.094 -0.059 0.000 1.034 78 V CA -0.294 61.994 62.300 -0.019 0.000 1.115 78 V CB -0.172 31.587 31.823 -0.106 0.000 0.934 78 V HN 0.577 nan 8.190 nan 0.000 0.485 79 K N 3.795 124.134 120.400 -0.100 0.000 2.298 79 K HA 0.345 4.663 4.320 -0.003 0.000 0.280 79 K C -0.515 175.920 176.600 -0.275 0.000 1.032 79 K CA -0.367 55.870 56.287 -0.085 0.000 0.958 79 K CB 1.461 34.017 32.500 0.093 0.000 0.978 79 K HN 0.425 nan 8.250 nan 0.000 0.472 80 V N 4.742 124.578 119.914 -0.130 0.000 2.465 80 V HA 0.091 4.210 4.120 -0.003 0.000 0.279 80 V C 0.620 176.776 176.094 0.103 0.000 1.045 80 V CA -0.153 62.068 62.300 -0.132 0.000 0.938 80 V CB 0.549 32.340 31.823 -0.053 0.000 0.986 80 V HN 0.619 nan 8.190 nan 0.000 0.467 81 F N 1.591 121.554 119.950 0.021 0.000 2.343 81 F HA 0.274 4.799 4.527 -0.003 0.000 0.286 81 F C 1.148 176.978 175.800 0.050 0.000 1.057 81 F CA 0.041 58.066 58.000 0.041 0.000 1.365 81 F CB 0.075 39.114 39.000 0.064 0.000 1.114 81 F HN 0.483 nan 8.300 nan 0.000 0.545 82 E N -0.578 119.762 120.200 0.232 0.000 2.423 82 E HA 0.514 4.863 4.350 -0.003 0.000 0.280 82 E C -1.431 175.224 176.600 0.093 0.000 1.030 82 E CA -0.822 55.672 56.400 0.158 0.000 0.812 82 E CB 2.811 32.635 29.700 0.205 0.000 1.313 82 E HN -0.096 nan 8.360 nan 0.000 0.456 83 I N 2.244 122.865 120.570 0.085 0.000 2.406 83 I HA 0.509 4.677 4.170 -0.003 0.000 0.290 83 I C -0.178 175.995 176.117 0.093 0.000 0.999 83 I CA -0.555 60.790 61.300 0.075 0.000 1.124 83 I CB 0.920 38.954 38.000 0.057 0.000 1.289 83 I HN 0.499 nan 8.210 nan 0.000 0.441 84 L N 4.534 125.828 121.223 0.118 0.000 2.333 84 L HA 0.779 5.117 4.340 -0.003 0.000 0.269 84 L C 0.846 177.823 176.870 0.179 0.000 1.010 84 L CA -0.732 54.190 54.840 0.135 0.000 0.818 84 L CB 1.879 43.995 42.059 0.094 0.000 1.306 84 L HN 0.640 nan 8.230 nan 0.000 0.430 85 G N 0.372 109.258 108.800 0.144 0.000 2.563 85 G HA2 0.354 4.313 3.960 -0.003 0.000 0.283 85 G HA3 0.354 4.313 3.960 -0.003 0.000 0.283 85 G C -2.004 173.021 174.900 0.209 0.000 1.309 85 G CA -1.003 44.179 45.100 0.136 0.000 1.022 85 G HN 0.440 nan 8.290 nan 0.000 0.501 86 P HA -0.147 nan 4.420 nan 0.000 0.216 86 P C 2.165 179.579 177.300 0.190 0.000 1.153 86 P CA 2.249 65.464 63.100 0.192 0.000 0.858 86 P CB 0.026 31.783 31.700 0.096 0.000 0.789 87 S N -2.180 113.580 115.700 0.101 0.000 2.515 87 S HA 0.164 4.633 4.470 -0.003 0.000 0.231 87 S C 1.701 176.301 174.600 -0.002 0.000 0.987 87 S CA 0.737 58.965 58.200 0.046 0.000 0.936 87 S CB -1.264 61.955 63.200 0.031 0.000 0.766 87 S HN 0.326 nan 8.310 nan 0.000 0.528 88 G N 1.135 109.932 108.800 -0.005 0.000 2.157 88 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.239 88 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.239 88 G C 0.079 174.991 174.900 0.021 0.000 0.982 88 G CA 0.064 45.106 45.100 -0.097 0.000 0.650 88 G HN 1.201 nan 8.290 nan 0.000 0.527 89 S N -0.586 115.139 115.700 0.042 0.000 2.586 89 S HA 0.755 5.223 4.470 -0.003 0.000 0.274 89 S C 0.323 174.968 174.600 0.076 0.000 1.281 89 S CA 0.680 58.913 58.200 0.055 0.000 1.035 89 S CB 1.615 64.835 63.200 0.034 0.000 0.962 89 S HN 1.715 nan 8.310 nan 0.000 0.512 90 Q N 1.460 121.309 119.800 0.082 0.000 2.364 90 Q HA 0.451 4.789 4.340 -0.003 0.000 0.267 90 Q C -0.499 175.540 176.000 0.066 0.000 0.999 90 Q CA -0.301 55.556 55.803 0.090 0.000 0.886 90 Q CB -0.123 28.668 28.738 0.089 0.000 1.243 90 Q HN 0.665 nan 8.270 nan 0.000 0.415 91 L N 1.892 123.155 121.223 0.067 0.000 2.350 91 L HA 0.654 4.993 4.340 -0.003 0.000 0.275 91 L C 1.089 177.985 176.870 0.043 0.000 1.099 91 L CA 0.705 55.576 54.840 0.051 0.000 0.808 91 L CB 1.631 43.720 42.059 0.051 0.000 1.149 91 L HN 0.928 nan 8.230 nan 0.000 0.442 92 T N 0.199 114.773 114.554 0.033 0.000 2.947 92 T HA 0.673 5.022 4.350 -0.003 0.000 0.337 92 T C -0.160 174.553 174.700 0.022 0.000 1.139 92 T CA 0.325 62.441 62.100 0.027 0.000 0.992 92 T CB -0.227 68.654 68.868 0.022 0.000 1.043 92 T HN 0.775 nan 8.240 nan 0.000 0.498 99 T N -1.557 112.996 114.554 -0.003 0.000 3.332 99 T HA 0.629 4.978 4.350 -0.003 0.000 0.304 99 T C 0.831 175.529 174.700 -0.004 0.000 0.971 99 T CA 1.651 63.747 62.100 -0.007 0.000 0.954 99 T CB 0.400 69.261 68.868 -0.011 0.000 1.175 99 T HN 1.863 nan 8.240 nan 0.000 0.519 100 E N 0.743 120.943 120.200 0.000 0.000 2.463 100 E HA 0.609 4.957 4.350 -0.003 0.000 0.193 100 E C 0.429 177.032 176.600 0.006 0.000 1.041 100 E CA -0.158 56.243 56.400 0.003 0.000 0.879 100 E CB -0.302 29.401 29.700 0.005 0.000 0.997 100 E HN 0.721 nan 8.360 nan 0.000 0.478 101 L N 1.252 122.478 121.223 0.004 0.000 2.322 101 L HA 0.353 4.691 4.340 -0.003 0.000 0.281 101 L C 1.025 177.894 176.870 -0.001 0.000 1.014 101 L CA -0.945 53.899 54.840 0.007 0.000 0.815 101 L CB 1.834 43.900 42.059 0.012 0.000 1.247 101 L HN 0.247 nan 8.230 nan 0.000 0.421 102 N N 0.531 119.232 118.700 0.001 0.000 2.457 102 N HA -0.076 4.662 4.740 -0.003 0.000 0.180 102 N C 0.079 175.573 175.510 -0.028 0.000 1.050 102 N CA 0.476 53.522 53.050 -0.008 0.000 0.906 102 N CB 0.171 38.659 38.487 0.001 0.000 0.968 102 N HN 0.681 nan 8.380 nan 0.000 0.445 103 S N -2.386 113.292 115.700 -0.036 0.000 2.595 103 S HA 0.686 5.155 4.470 -0.003 0.000 0.270 103 S C -1.230 173.312 174.600 -0.097 0.000 1.145 103 S CA -0.918 57.221 58.200 -0.102 0.000 0.825 103 S CB 1.706 64.808 63.200 -0.164 0.000 1.107 103 S HN -0.095 nan 8.310 nan 0.000 0.461 104 V N 0.889 120.690 119.914 -0.189 0.000 3.114 104 V HA 0.631 4.750 4.120 -0.003 0.000 0.308 104 V C -1.881 174.056 176.094 -0.261 0.000 1.168 104 V CA -0.755 61.485 62.300 -0.100 0.000 1.015 104 V CB 2.083 33.890 31.823 -0.026 0.000 1.050 104 V HN 0.973 nan 8.190 nan 0.000 0.433 105 Y N 1.912 122.208 120.300 -0.007 0.000 2.446 105 Y HA 0.688 5.237 4.550 -0.003 0.000 0.345 105 Y C -0.084 175.795 175.900 -0.035 0.000 0.984 105 Y CA -0.676 57.410 58.100 -0.023 0.000 1.058 105 Y CB 1.964 40.387 38.460 -0.062 0.000 1.220 105 Y HN 0.377 nan 8.280 nan 0.000 0.455 106 I N 3.970 124.601 120.570 0.102 0.000 2.330 106 I HA 0.354 4.523 4.170 -0.003 0.000 0.289 106 I C -0.937 175.178 176.117 -0.004 0.000 1.001 106 I CA -0.858 60.462 61.300 0.034 0.000 1.193 106 I CB 1.090 39.092 38.000 0.004 0.000 1.345 106 I HN 0.257 nan 8.210 nan 0.000 0.461 107 V N 7.235 127.130 119.914 -0.033 0.000 2.439 107 V HA 0.460 4.578 4.120 -0.003 0.000 0.282 107 V C 0.007 176.019 176.094 -0.137 0.000 1.039 107 V CA -0.344 61.912 62.300 -0.073 0.000 0.913 107 V CB 1.323 33.093 31.823 -0.088 0.000 0.983 107 V HN 0.865 nan 8.190 nan 0.000 0.460 108 Q N 2.039 121.651 119.800 -0.313 0.000 2.648 108 Q HA 0.500 4.838 4.340 -0.003 0.000 0.300 108 Q C -0.718 174.737 176.000 -0.908 0.000 0.954 108 Q CA -0.998 54.351 55.803 -0.756 0.000 0.757 108 Q CB 1.928 30.406 28.738 -0.433 0.000 1.482 108 Q HN 0.623 nan 8.270 nan 0.000 0.437 109 E N 0.886 120.437 120.200 -1.081 0.000 2.558 109 E HA -0.081 4.268 4.350 -0.003 0.000 0.255 109 E C -1.334 175.164 176.600 -0.170 0.000 0.968 109 E CA -0.006 56.113 56.400 -0.468 0.000 0.939 109 E CB 0.344 29.889 29.700 -0.258 0.000 0.921 109 E HN 0.508 nan 8.360 nan 0.000 0.477 110 Y N 5.963 126.225 120.300 -0.063 0.000 2.402 110 Y HA 0.118 4.666 4.550 -0.003 0.000 0.333 110 Y C -0.498 175.374 175.900 -0.045 0.000 1.076 110 Y CA -0.309 57.762 58.100 -0.049 0.000 1.299 110 Y CB 0.442 38.919 38.460 0.027 0.000 1.197 110 Y HN 0.409 nan 8.280 nan 0.000 0.517 111 M N 5.560 124.752 119.600 -0.681 0.000 2.364 111 M HA 0.173 4.651 4.480 -0.003 0.000 0.334 111 M C 1.081 176.992 176.300 -0.649 0.000 1.107 111 M CA -0.511 54.512 55.300 -0.462 0.000 0.988 111 M CB 1.623 34.068 32.600 -0.258 0.000 1.673 111 M HN 0.847 nan 8.290 nan 0.000 0.441 112 E N 1.436 121.474 120.200 -0.270 0.000 2.058 112 E HA -0.139 4.209 4.350 -0.003 0.000 0.194 112 E C 0.180 176.722 176.600 -0.096 0.000 0.997 112 E CA 1.374 57.704 56.400 -0.116 0.000 0.801 112 E CB 0.529 30.244 29.700 0.026 0.000 0.746 112 E HN 0.717 nan 8.360 nan 0.000 0.450 113 T N -1.186 113.337 114.554 -0.051 0.000 2.665 113 T HA 0.262 4.610 4.350 -0.003 0.000 0.303 113 T C -2.052 172.651 174.700 0.006 0.000 1.334 113 T CA -0.376 61.716 62.100 -0.013 0.000 1.011 113 T CB 1.339 70.198 68.868 -0.015 0.000 1.573 113 T HN 0.265 nan 8.240 nan 0.000 0.492 114 D N 0.170 120.519 120.400 -0.085 0.000 2.423 114 D HA 0.471 5.109 4.640 -0.003 0.000 0.235 114 D C 0.838 176.995 176.300 -0.238 0.000 1.011 114 D CA -0.859 52.972 54.000 -0.282 0.000 0.963 114 D CB 0.891 41.421 40.800 -0.451 0.000 1.349 114 D HN 0.344 nan 8.370 nan 0.000 0.508 115 L N 1.009 122.046 121.223 -0.311 0.000 2.201 115 L HA 0.129 4.468 4.340 -0.003 0.000 0.212 115 L C 2.042 178.835 176.870 -0.129 0.000 1.105 115 L CA 1.988 56.699 54.840 -0.215 0.000 0.775 115 L CB -1.018 40.891 42.059 -0.251 0.000 0.913 115 L HN 0.694 nan 8.230 nan 0.000 0.440 116 A N -0.205 122.526 122.820 -0.149 0.000 1.877 116 A HA -0.276 4.042 4.320 -0.003 0.000 0.216 116 A C 2.219 179.780 177.584 -0.038 0.000 1.186 116 A CA 1.855 53.849 52.037 -0.072 0.000 0.620 116 A CB -0.958 17.995 19.000 -0.080 0.000 0.822 116 A HN 0.570 nan 8.150 nan 0.000 0.443 117 N N 0.160 118.828 118.700 -0.054 0.000 2.149 117 N HA -0.128 4.611 4.740 -0.003 0.000 0.188 117 N C 1.498 177.002 175.510 -0.010 0.000 1.019 117 N CA 1.784 54.819 53.050 -0.025 0.000 0.857 117 N CB -0.432 38.039 38.487 -0.027 0.000 0.997 117 N HN 0.182 nan 8.380 nan 0.000 0.426 118 V N 0.800 120.704 119.914 -0.017 0.000 2.358 118 V HA -0.145 3.973 4.120 -0.003 0.000 0.246 118 V C 2.269 178.377 176.094 0.024 0.000 1.047 118 V CA 1.185 63.492 62.300 0.011 0.000 1.035 118 V CB -0.423 31.415 31.823 0.025 0.000 0.658 118 V HN 0.322 nan 8.190 nan 0.000 0.452 119 L N 0.232 121.466 121.223 0.019 0.000 2.395 119 L HA -0.091 4.247 4.340 -0.003 0.000 0.218 119 L C 2.714 179.597 176.870 0.021 0.000 1.130 119 L CA 1.234 56.090 54.840 0.027 0.000 0.826 119 L CB -0.537 41.539 42.059 0.029 0.000 0.941 119 L HN 0.443 nan 8.230 nan 0.000 0.451 120 E N -0.039 120.172 120.200 0.019 0.000 2.267 120 E HA -0.213 4.135 4.350 -0.003 0.000 0.197 120 E C 1.805 178.415 176.600 0.016 0.000 0.998 120 E CA 1.387 57.799 56.400 0.019 0.000 0.830 120 E CB -0.150 29.561 29.700 0.018 0.000 0.751 120 E HN 0.682 nan 8.360 nan 0.000 0.491 121 Q N -1.136 118.674 119.800 0.017 0.000 2.280 121 Q HA 0.499 4.838 4.340 -0.003 0.000 0.201 121 Q C 0.889 176.898 176.000 0.017 0.000 0.890 121 Q CA 0.357 56.170 55.803 0.017 0.000 0.947 121 Q CB 0.426 29.175 28.738 0.020 0.000 1.081 121 Q HN 0.805 nan 8.270 nan 0.000 0.502 122 G N 0.680 109.489 108.800 0.015 0.000 2.354 122 G HA2 0.059 4.018 3.960 -0.003 0.000 0.582 122 G HA3 0.059 4.018 3.960 -0.003 0.000 0.582 122 G C -3.095 171.814 174.900 0.015 0.000 1.316 122 G CA -0.938 44.168 45.100 0.010 0.000 0.995 122 G HN 0.148 nan 8.290 nan 0.000 0.573 123 P HA 0.525 nan 4.420 nan 0.000 0.274 123 P C 0.181 177.499 177.300 0.031 0.000 1.237 123 P CA -0.435 62.668 63.100 0.005 0.000 0.793 123 P CB 0.540 32.228 31.700 -0.019 0.000 0.977 124 L N 1.060 122.311 121.223 0.046 0.000 2.379 124 L HA 0.315 4.653 4.340 -0.003 0.000 0.269 124 L C 0.821 177.722 176.870 0.050 0.000 1.084 124 L CA -1.056 53.836 54.840 0.086 0.000 0.802 124 L CB 0.179 42.309 42.059 0.118 0.000 1.175 124 L HN 0.234 nan 8.230 nan 0.000 0.448 125 L N 1.639 122.898 121.223 0.059 0.000 2.506 125 L HA -0.055 4.283 4.340 -0.003 0.000 0.281 125 L C 1.624 178.463 176.870 -0.052 0.000 1.228 125 L CA 0.227 55.035 54.840 -0.053 0.000 0.850 125 L CB 0.209 42.138 42.059 -0.217 0.000 1.110 125 L HN 0.681 nan 8.230 nan 0.000 0.496 126 E N 0.909 121.086 120.200 -0.038 0.000 2.130 126 E HA -0.269 4.079 4.350 -0.003 0.000 0.196 126 E C 1.919 178.542 176.600 0.039 0.000 0.998 126 E CA 1.700 58.118 56.400 0.031 0.000 0.806 126 E CB 0.059 29.794 29.700 0.058 0.000 0.738 126 E HN 0.782 nan 8.360 nan 0.000 0.459 127 E N 0.036 120.186 120.200 -0.083 0.000 2.150 127 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 127 E C 1.588 178.114 176.600 -0.125 0.000 0.985 127 E CA 1.506 57.839 56.400 -0.112 0.000 0.814 127 E CB -0.926 28.646 29.700 -0.213 0.000 0.752 127 E HN 0.665 nan 8.360 nan 0.000 0.466 128 H N 0.341 119.328 119.070 -0.138 0.000 2.372 128 H HA 0.349 4.903 4.556 -0.003 0.000 0.301 128 H C 2.537 177.638 175.328 -0.379 0.000 1.065 128 H CA 0.824 56.649 56.048 -0.371 0.000 1.364 128 H CB -0.118 29.424 29.762 -0.367 0.000 1.406 128 H HN 0.476 nan 8.280 nan 0.000 0.521 129 A N 1.237 124.090 122.820 0.055 0.000 1.902 129 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 129 A C 2.220 180.026 177.584 0.370 0.000 1.181 129 A CA 1.614 53.797 52.037 0.244 0.000 0.623 129 A CB -0.473 18.666 19.000 0.232 0.000 0.818 129 A HN 0.302 nan 8.150 nan 0.000 0.443 130 R N -0.952 119.717 120.500 0.281 0.000 2.062 130 R HA -0.110 4.228 4.340 -0.003 0.000 0.231 130 R C 2.136 178.351 176.300 -0.143 0.000 1.136 130 R CA 1.601 57.790 56.100 0.147 0.000 0.948 130 R CB -0.451 29.905 30.300 0.093 0.000 0.845 130 R HN 0.451 nan 8.270 nan 0.000 0.430 131 L N 0.469 121.561 121.223 -0.219 0.000 2.013 131 L HA -0.183 4.155 4.340 -0.003 0.000 0.212 131 L C 1.908 178.738 176.870 -0.067 0.000 1.073 131 L CA 1.850 56.450 54.840 -0.402 0.000 0.753 131 L CB -0.699 41.230 42.059 -0.218 0.000 0.890 131 L HN 0.111 nan 8.230 nan 0.000 0.432 132 F N -1.067 118.866 119.950 -0.029 0.000 2.146 132 F HA -0.181 4.344 4.527 -0.003 0.000 0.298 132 F C 2.470 178.258 175.800 -0.021 0.000 1.096 132 F CA 1.472 59.468 58.000 -0.007 0.000 1.275 132 F CB -1.182 37.839 39.000 0.035 0.000 1.008 132 F HN 0.229 nan 8.300 nan 0.000 0.480 133 M N -0.431 119.283 119.600 0.189 0.000 2.080 133 M HA -0.268 4.211 4.480 -0.003 0.000 0.260 133 M C 2.154 178.446 176.300 -0.014 0.000 1.068 133 M CA 1.679 57.006 55.300 0.045 0.000 1.109 133 M CB -1.349 31.151 32.600 -0.167 0.000 1.342 133 M HN 0.213 nan 8.290 nan 0.000 0.405 134 Y N 0.733 120.911 120.300 -0.203 0.000 2.151 134 Y HA -0.325 4.223 4.550 -0.003 0.000 0.284 134 Y C 2.185 178.027 175.900 -0.098 0.000 1.166 134 Y CA 2.562 60.532 58.100 -0.216 0.000 1.163 134 Y CB -0.527 37.627 38.460 -0.509 0.000 0.974 134 Y HN 0.463 nan 8.280 nan 0.000 0.511 135 Q N -0.913 118.841 119.800 -0.076 0.000 2.079 135 Q HA -0.157 4.182 4.340 -0.003 0.000 0.200 135 Q C 2.218 178.157 176.000 -0.102 0.000 0.974 135 Q CA 1.375 57.128 55.803 -0.083 0.000 0.840 135 Q CB -0.361 28.408 28.738 0.052 0.000 0.898 135 Q HN 0.499 nan 8.270 nan 0.000 0.430 136 L N 0.796 121.974 121.223 -0.075 0.000 2.042 136 L HA -0.187 4.152 4.340 -0.003 0.000 0.210 136 L C 1.897 178.695 176.870 -0.121 0.000 1.076 136 L CA 1.694 56.477 54.840 -0.096 0.000 0.749 136 L CB -0.470 41.546 42.059 -0.072 0.000 0.893 136 L HN 0.196 nan 8.230 nan 0.000 0.432 137 L N -1.323 119.824 121.223 -0.126 0.000 2.093 137 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 137 L C 2.820 179.588 176.870 -0.169 0.000 1.085 137 L CA 1.085 55.855 54.840 -0.118 0.000 0.755 137 L CB -0.598 41.422 42.059 -0.065 0.000 0.904 137 L HN 0.094 nan 8.230 nan 0.000 0.435 138 R N -0.082 120.259 120.500 -0.265 0.000 2.073 138 R HA -0.092 4.246 4.340 -0.003 0.000 0.234 138 R C 2.302 178.490 176.300 -0.187 0.000 1.134 138 R CA 1.103 57.084 56.100 -0.197 0.000 0.952 138 R CB -1.807 28.369 30.300 -0.207 0.000 0.850 138 R HN 0.666 nan 8.270 nan 0.000 0.433 139 G N 0.558 109.249 108.800 -0.182 0.000 2.440 139 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.218 139 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.218 139 G C 1.504 176.290 174.900 -0.191 0.000 1.154 139 G CA 0.839 45.788 45.100 -0.251 0.000 0.767 139 G HN 0.387 nan 8.290 nan 0.000 0.552 140 L N 0.107 121.207 121.223 -0.205 0.000 2.046 140 L HA -0.071 4.267 4.340 -0.003 0.000 0.208 140 L C 2.859 179.515 176.870 -0.356 0.000 1.077 140 L CA 1.618 56.247 54.840 -0.352 0.000 0.747 140 L CB -0.362 41.508 42.059 -0.315 0.000 0.896 140 L HN 0.256 nan 8.230 nan 0.000 0.432 141 K N -0.411 119.899 120.400 -0.152 0.000 2.063 141 K HA -0.284 4.034 4.320 -0.003 0.000 0.208 141 K C 2.289 178.878 176.600 -0.019 0.000 1.048 141 K CA 1.874 58.142 56.287 -0.032 0.000 0.928 141 K CB -0.317 32.186 32.500 0.004 0.000 0.713 141 K HN 0.153 nan 8.250 nan 0.000 0.442 142 Y N 2.074 122.245 120.300 -0.216 0.000 2.114 142 Y HA -0.238 4.310 4.550 -0.002 0.000 0.284 142 Y C 1.970 177.797 175.900 -0.120 0.000 1.143 142 Y CA 2.177 60.150 58.100 -0.212 0.000 1.135 142 Y CB -0.316 37.823 38.460 -0.536 0.000 0.980 142 Y HN 0.202 nan 8.280 nan 0.000 0.499 143 I N -2.430 118.063 120.570 -0.127 0.000 2.353 143 I HA -0.204 3.964 4.170 -0.003 0.000 0.248 143 I C 1.992 178.092 176.117 -0.028 0.000 1.119 143 I CA 1.803 63.033 61.300 -0.116 0.000 1.417 143 I CB -0.915 37.137 38.000 0.087 0.000 1.078 143 I HN 0.212 nan 8.210 nan 0.000 0.421 144 H N 0.985 120.035 119.070 -0.034 0.000 2.389 144 H HA -0.052 4.503 4.556 -0.002 0.000 0.299 144 H C 2.420 177.714 175.328 -0.058 0.000 1.081 144 H CA 1.132 57.164 56.048 -0.025 0.000 1.345 144 H CB 0.104 29.866 29.762 0.000 0.000 1.393 144 H HN 0.358 nan 8.280 nan 0.000 0.520 145 S N 0.336 116.052 115.700 0.028 0.000 2.447 145 S HA -0.085 4.383 4.470 -0.003 0.000 0.233 145 S C 2.148 176.691 174.600 -0.096 0.000 1.006 145 S CA 0.689 58.868 58.200 -0.035 0.000 0.957 145 S CB 0.004 63.176 63.200 -0.047 0.000 0.773 145 S HN 0.495 nan 8.310 nan 0.000 0.507 146 A N 1.065 123.782 122.820 -0.172 0.000 2.238 146 A HA 0.184 4.502 4.320 -0.003 0.000 0.208 146 A C 1.014 178.555 177.584 -0.072 0.000 1.177 146 A CA 0.637 52.574 52.037 -0.166 0.000 0.804 146 A CB -0.653 18.179 19.000 -0.280 0.000 0.823 146 A HN 0.489 nan 8.150 nan 0.000 0.482 147 N N -1.990 116.697 118.700 -0.022 0.000 2.776 147 N HA -0.160 4.579 4.740 -0.003 0.000 0.250 147 N C -0.334 175.194 175.510 0.030 0.000 1.112 147 N CA 0.731 53.785 53.050 0.006 0.000 0.733 147 N CB -1.983 36.497 38.487 -0.012 0.000 1.097 147 N HN 0.446 nan 8.380 nan 0.000 0.558 148 V N 1.394 121.344 119.914 0.061 0.000 2.394 148 V HA 0.530 4.648 4.120 -0.003 0.000 0.282 148 V C 0.596 176.815 176.094 0.209 0.000 1.031 148 V CA -0.523 61.836 62.300 0.098 0.000 0.881 148 V CB 1.621 33.484 31.823 0.066 0.000 0.982 148 V HN 0.387 nan 8.190 nan 0.000 0.451 149 L N 4.514 125.842 121.223 0.176 0.000 2.282 149 L HA 0.453 4.791 4.340 -0.003 0.000 0.288 149 L C 1.389 178.377 176.870 0.197 0.000 1.033 149 L CA -0.568 54.399 54.840 0.212 0.000 0.807 149 L CB 1.185 43.309 42.059 0.107 0.000 1.209 149 L HN 0.727 nan 8.230 nan 0.000 0.423 150 H N 4.242 123.390 119.070 0.131 0.000 2.307 150 H HA -0.131 4.423 4.556 -0.003 0.000 0.303 150 H C 1.629 176.942 175.328 -0.026 0.000 1.073 150 H CA 2.010 58.061 56.048 0.006 0.000 1.338 150 H CB 0.551 30.233 29.762 -0.134 0.000 1.389 150 H HN 0.739 nan 8.280 nan 0.000 0.503 151 R N 0.116 120.717 120.500 0.170 0.000 3.785 151 R HA -0.191 4.147 4.340 -0.003 0.000 0.476 151 R C 0.726 177.089 176.300 0.105 0.000 0.905 151 R CA 1.881 58.036 56.100 0.091 0.000 1.412 151 R CB -2.903 27.403 30.300 0.011 0.000 2.077 151 R HN 0.529 nan 8.270 nan 0.000 0.504 152 D N -0.447 120.104 120.400 0.251 0.000 2.908 152 D HA 0.369 5.007 4.640 -0.003 0.000 0.361 152 D C -0.244 176.113 176.300 0.095 0.000 1.416 152 D CA -0.282 53.806 54.000 0.147 0.000 0.796 152 D CB -0.088 40.731 40.800 0.031 0.000 1.185 152 D HN 0.584 nan 8.370 nan 0.000 0.451 153 L N 1.975 123.181 121.223 -0.028 0.000 2.462 153 L HA 0.238 4.576 4.340 -0.003 0.000 0.272 153 L C 0.393 177.035 176.870 -0.380 0.000 1.166 153 L CA 0.551 55.199 54.840 -0.319 0.000 0.880 153 L CB 0.260 42.156 42.059 -0.271 0.000 1.142 153 L HN 0.162 nan 8.230 nan 0.000 0.473 154 K N 2.378 122.466 120.400 -0.519 0.000 2.660 154 K HA 0.350 4.668 4.320 -0.003 0.000 0.285 154 K C -2.829 173.452 176.600 -0.531 0.000 0.997 154 K CA -1.378 54.423 56.287 -0.810 0.000 0.861 154 K CB 1.140 33.257 32.500 -0.638 0.000 1.469 154 K HN -0.097 nan 8.250 nan 0.000 0.395 155 P HA -0.220 nan 4.420 nan 0.000 0.216 155 P C 1.025 178.117 177.300 -0.347 0.000 1.150 155 P CA 2.134 65.053 63.100 -0.302 0.000 0.843 155 P CB 0.030 31.640 31.700 -0.150 0.000 0.787 156 A N -0.934 121.700 122.820 -0.311 0.000 2.172 156 A HA -0.112 4.206 4.320 -0.003 0.000 0.216 156 A C 1.671 178.928 177.584 -0.545 0.000 1.154 156 A CA 1.306 53.136 52.037 -0.344 0.000 0.701 156 A CB -0.889 17.993 19.000 -0.196 0.000 0.789 156 A HN 0.141 nan 8.150 nan 0.000 0.465 157 N N -0.438 117.953 118.700 -0.515 0.000 2.235 157 N HA 0.240 4.978 4.740 -0.003 0.000 0.209 157 N C -0.651 174.485 175.510 -0.623 0.000 1.122 157 N CA 0.205 52.950 53.050 -0.508 0.000 0.845 157 N CB 0.435 38.790 38.487 -0.221 0.000 1.004 157 N HN 0.379 nan 8.380 nan 0.000 0.499 158 L N 0.936 121.718 121.223 -0.735 0.000 2.298 158 L HA 0.476 4.815 4.340 -0.003 0.000 0.284 158 L C -0.794 175.666 176.870 -0.684 0.000 1.013 158 L CA -0.676 53.838 54.840 -0.545 0.000 0.824 158 L CB 0.705 42.521 42.059 -0.404 0.000 1.221 158 L HN -0.174 nan 8.230 nan 0.000 0.418 159 F N 3.916 123.744 119.950 -0.202 0.000 2.421 159 F HA 0.550 5.076 4.527 -0.003 0.000 0.337 159 F C 0.252 175.916 175.800 -0.227 0.000 1.105 159 F CA -0.676 57.207 58.000 -0.195 0.000 1.049 159 F CB 1.603 40.505 39.000 -0.162 0.000 1.139 159 F HN 0.155 nan 8.300 nan 0.000 0.479 160 I N 2.929 123.458 120.570 -0.069 0.000 2.498 160 I HA 0.280 4.448 4.170 -0.003 0.000 0.290 160 I C -0.899 175.190 176.117 -0.047 0.000 1.032 160 I CA -0.901 60.307 61.300 -0.153 0.000 1.073 160 I CB 1.760 39.610 38.000 -0.249 0.000 1.251 160 I HN 0.483 nan 8.210 nan 0.000 0.426 161 N N 4.031 122.723 118.700 -0.014 0.000 2.469 161 N HA 0.226 4.964 4.740 -0.003 0.000 0.253 161 N C 1.216 176.759 175.510 0.055 0.000 0.970 161 N CA -0.158 52.908 53.050 0.026 0.000 0.940 161 N CB 1.774 40.285 38.487 0.040 0.000 1.128 161 N HN 0.650 nan 8.380 nan 0.000 0.503 162 T N -0.885 113.701 114.554 0.054 0.000 2.746 162 T HA -0.184 4.164 4.350 -0.003 0.000 0.267 162 T C 1.806 176.540 174.700 0.057 0.000 1.039 162 T CA 1.753 63.891 62.100 0.064 0.000 1.142 162 T CB -0.416 68.478 68.868 0.043 0.000 0.866 162 T HN 0.488 nan 8.240 nan 0.000 0.444 163 E N 1.932 122.163 120.200 0.052 0.000 2.070 163 E HA -0.121 4.227 4.350 -0.003 0.000 0.197 163 E C 1.935 178.566 176.600 0.053 0.000 1.004 163 E CA 2.292 58.721 56.400 0.047 0.000 0.805 163 E CB -1.797 27.932 29.700 0.048 0.000 0.744 163 E HN 0.970 nan 8.360 nan 0.000 0.451 164 D N -0.741 119.698 120.400 0.064 0.000 2.349 164 D HA 0.437 5.075 4.640 -0.003 0.000 0.215 164 D C 1.351 177.710 176.300 0.097 0.000 1.016 164 D CA 0.391 54.433 54.000 0.070 0.000 0.870 164 D CB -0.602 40.237 40.800 0.065 0.000 0.917 164 D HN 0.631 nan 8.370 nan 0.000 0.524 165 L N -0.677 120.623 121.223 0.128 0.000 3.660 165 L HA -0.147 4.192 4.340 -0.003 0.000 0.440 165 L C -0.253 176.801 176.870 0.307 0.000 1.262 165 L CA -0.513 54.482 54.840 0.257 0.000 0.837 165 L CB -2.235 39.913 42.059 0.149 0.000 1.689 165 L HN 0.232 nan 8.230 nan 0.000 0.890 166 V N 1.401 121.414 119.914 0.164 0.000 2.432 166 V HA 0.361 4.480 4.120 -0.003 0.000 0.275 166 V C 0.342 176.427 176.094 -0.016 0.000 1.043 166 V CA -0.146 62.209 62.300 0.093 0.000 0.925 166 V CB 1.848 33.705 31.823 0.055 0.000 0.985 166 V HN 0.301 nan 8.190 nan 0.000 0.466 167 L N 6.400 127.585 121.223 -0.063 0.000 2.307 167 L HA 0.623 4.961 4.340 -0.003 0.000 0.284 167 L C -0.373 176.454 176.870 -0.072 0.000 1.023 167 L CA -0.289 54.425 54.840 -0.210 0.000 0.810 167 L CB 1.085 42.933 42.059 -0.351 0.000 1.231 167 L HN 0.593 nan 8.230 nan 0.000 0.423 168 K N 6.105 126.483 120.400 -0.037 0.000 2.378 168 K HA 0.493 4.812 4.320 -0.003 0.000 0.252 168 K C -1.107 175.541 176.600 0.080 0.000 0.931 168 K CA -0.711 55.601 56.287 0.041 0.000 0.794 168 K CB 2.592 35.133 32.500 0.069 0.000 1.181 168 K HN 0.527 nan 8.250 nan 0.000 0.425 169 I N 2.085 122.698 120.570 0.071 0.000 2.496 169 I HA 0.170 4.338 4.170 -0.003 0.000 0.285 169 I C 0.820 177.080 176.117 0.239 0.000 1.080 169 I CA 0.280 61.605 61.300 0.041 0.000 1.404 169 I CB 0.859 38.846 38.000 -0.023 0.000 1.403 169 I HN 0.770 nan 8.210 nan 0.000 0.539 170 G N 2.691 111.658 108.800 0.278 0.000 3.176 170 G HA2 0.412 4.371 3.960 -0.003 0.000 0.272 170 G HA3 0.412 4.371 3.960 -0.003 0.000 0.272 170 G C -1.062 173.979 174.900 0.234 0.000 1.349 170 G CA -0.521 44.819 45.100 0.400 0.000 0.953 170 G HN 0.539 nan 8.290 nan 0.000 0.559 171 D N -1.054 119.506 120.400 0.267 0.000 3.082 171 D HA -0.151 4.487 4.640 -0.003 0.000 0.234 171 D C 0.040 176.269 176.300 -0.118 0.000 1.159 171 D CA 0.598 54.677 54.000 0.132 0.000 0.875 171 D CB -0.968 39.925 40.800 0.155 0.000 0.946 171 D HN 0.305 nan 8.370 nan 0.000 0.411 172 F N -0.399 119.507 119.950 -0.073 0.000 2.701 172 F HA 0.274 4.799 4.527 -0.003 0.000 0.295 172 F C 2.257 177.947 175.800 -0.182 0.000 1.165 172 F CA 0.078 57.935 58.000 -0.238 0.000 1.399 172 F CB 0.431 39.352 39.000 -0.131 0.000 0.996 172 F HN 0.340 nan 8.300 nan 0.000 0.513 173 G N -0.319 108.460 108.800 -0.036 0.000 2.471 173 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.219 173 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.219 173 G C 1.328 176.166 174.900 -0.103 0.000 1.125 173 G CA 0.606 45.681 45.100 -0.042 0.000 0.775 173 G HN 0.260 nan 8.290 nan 0.000 0.548 174 L N 0.519 121.650 121.223 -0.154 0.000 2.640 174 L HA 0.500 4.839 4.340 -0.003 0.000 0.230 174 L C 1.576 178.369 176.870 -0.129 0.000 1.123 174 L CA -0.672 54.073 54.840 -0.158 0.000 0.900 174 L CB 0.062 42.037 42.059 -0.141 0.000 1.146 174 L HN 0.161 nan 8.230 nan 0.000 0.484 175 A N 0.261 123.008 122.820 -0.122 0.000 2.425 175 A HA 0.709 5.027 4.320 -0.003 0.000 0.249 175 A C 0.637 178.227 177.584 0.010 0.000 1.084 175 A CA 0.348 52.356 52.037 -0.049 0.000 0.781 175 A CB 0.068 19.117 19.000 0.082 0.000 1.019 175 A HN 0.313 nan 8.150 nan 0.000 0.490 176 R N -0.120 120.397 120.500 0.028 0.000 2.836 176 R HA 0.785 5.124 4.340 -0.003 0.000 0.269 176 R C -0.417 175.904 176.300 0.035 0.000 1.010 176 R CA 0.029 56.145 56.100 0.028 0.000 0.930 176 R CB 0.749 31.058 30.300 0.017 0.000 1.218 176 R HN 2.190 nan 8.270 nan 0.000 0.473 177 I N 1.483 122.067 120.570 0.023 0.000 2.318 177 I HA 0.781 4.949 4.170 -0.003 0.000 0.285 177 I C 0.203 176.326 176.117 0.009 0.000 1.127 177 I CA -0.379 60.931 61.300 0.017 0.000 1.243 177 I CB -0.947 37.057 38.000 0.007 0.000 1.498 177 I HN 0.785 nan 8.210 nan 0.000 0.535 188 L N 0.492 121.723 121.223 0.013 0.000 2.291 188 L HA 0.388 4.727 4.340 -0.003 0.000 0.214 188 L C 2.419 179.292 176.870 0.005 0.000 1.120 188 L CA 2.092 56.941 54.840 0.013 0.000 0.799 188 L CB -1.215 40.847 42.059 0.005 0.000 0.925 188 L HN 2.118 nan 8.230 nan 0.000 0.446 189 S N -2.096 113.606 115.700 0.002 0.000 3.614 189 S HA -0.223 4.245 4.470 -0.003 0.000 0.360 189 S C 0.913 175.504 174.600 -0.015 0.000 1.023 189 S CA 1.846 60.042 58.200 -0.006 0.000 1.114 189 S CB -2.631 60.565 63.200 -0.007 0.000 0.907 189 S HN 2.128 nan 8.310 nan 0.000 0.470 190 E N 0.929 121.122 120.200 -0.011 0.000 2.209 190 E HA 0.064 4.412 4.350 -0.003 0.000 0.196 190 E C 2.222 178.812 176.600 -0.015 0.000 0.993 190 E CA 1.742 58.134 56.400 -0.013 0.000 0.819 190 E CB -1.511 28.186 29.700 -0.006 0.000 0.745 190 E HN 1.516 nan 8.360 nan 0.000 0.477 191 G N -0.337 108.455 108.800 -0.012 0.000 2.598 191 G HA2 0.095 4.053 3.960 -0.003 0.000 0.215 191 G HA3 0.095 4.053 3.960 -0.003 0.000 0.215 191 G C 1.547 176.429 174.900 -0.029 0.000 1.131 191 G CA 0.702 45.795 45.100 -0.011 0.000 0.785 191 G HN 0.470 nan 8.290 nan 0.000 0.539 192 L N 0.659 121.860 121.223 -0.037 0.000 2.585 192 L HA 0.211 4.549 4.340 -0.003 0.000 0.226 192 L C 0.239 177.065 176.870 -0.074 0.000 1.113 192 L CA -0.236 54.572 54.840 -0.054 0.000 0.876 192 L CB 0.574 42.606 42.059 -0.044 0.000 1.072 192 L HN -0.088 nan 8.230 nan 0.000 0.468 193 V N 0.797 120.671 119.914 -0.067 0.000 2.432 193 V HA 0.076 4.194 4.120 -0.003 0.000 0.271 193 V C 0.815 176.844 176.094 -0.108 0.000 1.046 193 V CA -0.561 61.695 62.300 -0.073 0.000 0.945 193 V CB 1.014 32.808 31.823 -0.048 0.000 0.992 193 V HN 0.346 nan 8.190 nan 0.000 0.471 194 T N 2.878 117.343 114.554 -0.148 0.000 2.916 194 T HA 0.174 4.522 4.350 -0.003 0.000 0.303 194 T C 0.777 175.379 174.700 -0.162 0.000 1.025 194 T CA -0.503 61.430 62.100 -0.278 0.000 1.142 194 T CB 0.782 69.469 68.868 -0.303 0.000 0.947 194 T HN 0.595 nan 8.240 nan 0.000 0.544 195 K N 1.969 122.240 120.400 -0.214 0.000 2.356 195 K HA 0.063 4.381 4.320 -0.003 0.000 0.195 195 K C 1.621 178.294 176.600 0.121 0.000 1.037 195 K CA 0.291 56.575 56.287 -0.005 0.000 1.014 195 K CB 0.057 32.592 32.500 0.058 0.000 0.815 195 K HN 0.744 nan 8.250 nan 0.000 0.507 196 W N 0.374 121.606 121.300 -0.114 0.000 2.425 196 W HA -0.052 4.606 4.660 -0.004 0.000 0.277 196 W C 0.943 177.197 176.519 -0.442 0.000 1.231 196 W CA 0.418 57.553 57.345 -0.350 0.000 1.248 196 W CB -0.878 28.194 29.460 -0.646 0.000 1.117 196 W HN 0.083 nan 8.180 nan 0.000 0.568 197 Y N -0.339 120.177 120.300 0.359 0.000 2.607 197 Y HA 0.302 4.850 4.550 -0.003 0.000 0.266 197 Y C 0.876 177.002 175.900 0.377 0.000 1.178 197 Y CA -0.523 57.779 58.100 0.337 0.000 1.226 197 Y CB -0.343 38.237 38.460 0.199 0.000 1.144 197 Y HN -0.382 nan 8.280 nan 0.000 0.528 198 R N 1.256 121.956 120.500 0.334 0.000 2.308 198 R HA 0.292 4.630 4.340 -0.003 0.000 0.305 198 R C 0.502 176.738 176.300 -0.107 0.000 1.053 198 R CA -0.287 55.896 56.100 0.138 0.000 0.957 198 R CB 0.939 31.263 30.300 0.040 0.000 1.022 198 R HN 0.213 nan 8.270 nan 0.000 0.461 199 S N 2.849 118.288 115.700 -0.436 0.000 2.603 199 S HA 0.157 4.626 4.470 -0.003 0.000 0.268 199 S C -1.770 172.288 174.600 -0.904 0.000 1.317 199 S CA -1.241 56.199 58.200 -1.267 0.000 1.012 199 S CB 1.268 63.975 63.200 -0.822 0.000 0.926 199 S HN 0.314 nan 8.310 nan 0.000 0.539 200 P HA -0.153 nan 4.420 nan 0.000 0.216 200 P C 2.023 178.965 177.300 -0.596 0.000 1.153 200 P CA 1.157 63.744 63.100 -0.854 0.000 0.858 200 P CB -0.102 30.716 31.700 -1.470 0.000 0.789 201 R N -0.409 119.738 120.500 -0.588 0.000 2.073 201 R HA -0.117 4.222 4.340 -0.003 0.000 0.234 201 R C 2.231 178.386 176.300 -0.243 0.000 1.134 201 R CA 1.447 57.337 56.100 -0.350 0.000 0.952 201 R CB -1.964 28.163 30.300 -0.288 0.000 0.850 201 R HN 0.131 nan 8.270 nan 0.000 0.433 202 L N 0.864 121.938 121.223 -0.249 0.000 2.079 202 L HA 0.036 4.374 4.340 -0.003 0.000 0.210 202 L C 2.311 179.102 176.870 -0.132 0.000 1.081 202 L CA 1.850 56.594 54.840 -0.159 0.000 0.752 202 L CB -0.506 41.473 42.059 -0.134 0.000 0.896 202 L HN 0.362 nan 8.230 nan 0.000 0.433 203 L N -1.613 119.510 121.223 -0.167 0.000 2.056 203 L HA -0.205 4.133 4.340 -0.003 0.000 0.207 203 L C 2.420 179.235 176.870 -0.092 0.000 1.078 203 L CA 1.106 55.877 54.840 -0.115 0.000 0.749 203 L CB -0.504 41.478 42.059 -0.128 0.000 0.901 203 L HN 0.266 nan 8.230 nan 0.000 0.433 204 L N -1.522 119.632 121.223 -0.114 0.000 2.179 204 L HA -0.044 4.294 4.340 -0.003 0.000 0.208 204 L C 1.324 178.155 176.870 -0.065 0.000 1.096 204 L CA 0.593 55.387 54.840 -0.077 0.000 0.779 204 L CB -0.030 41.983 42.059 -0.077 0.000 0.922 204 L HN 0.116 nan 8.230 nan 0.000 0.443 205 S N -0.829 114.824 115.700 -0.079 0.000 2.158 205 S HA 0.331 4.799 4.470 -0.003 0.000 0.160 205 S C -1.960 172.604 174.600 -0.059 0.000 1.693 205 S CA -1.290 56.872 58.200 -0.063 0.000 1.251 205 S CB 0.608 63.767 63.200 -0.068 0.000 1.153 205 S HN -0.131 nan 8.310 nan 0.000 0.439 206 P HA 0.038 nan 4.420 nan 0.000 0.222 206 P C 0.624 177.904 177.300 -0.032 0.000 1.147 206 P CA 0.865 63.941 63.100 -0.039 0.000 0.790 206 P CB 0.085 31.768 31.700 -0.028 0.000 0.780 207 N N -1.470 117.212 118.700 -0.029 0.000 2.353 207 N HA -0.001 4.737 4.740 -0.003 0.000 0.185 207 N C 0.051 175.546 175.510 -0.024 0.000 1.098 207 N CA 0.354 53.391 53.050 -0.022 0.000 0.872 207 N CB -0.442 38.035 38.487 -0.017 0.000 0.970 207 N HN 0.023 nan 8.380 nan 0.000 0.467 208 N N -0.057 118.623 118.700 -0.034 0.000 2.558 208 N HA 0.193 4.931 4.740 -0.003 0.000 0.242 208 N C -1.131 174.355 175.510 -0.039 0.000 0.979 208 N CA -0.267 52.761 53.050 -0.036 0.000 0.931 208 N CB -0.112 38.350 38.487 -0.042 0.000 1.122 208 N HN 0.148 nan 8.380 nan 0.000 0.508 209 Y N 0.644 120.927 120.300 -0.027 0.000 2.309 209 Y HA 0.572 5.120 4.550 -0.003 0.000 0.327 209 Y C 1.048 176.929 175.900 -0.031 0.000 1.172 209 Y CA -0.518 57.569 58.100 -0.021 0.000 1.280 209 Y CB 0.379 38.838 38.460 -0.003 0.000 1.234 209 Y HN 0.548 nan 8.280 nan 0.000 0.512 210 T N -1.214 113.316 114.554 -0.041 0.000 2.865 210 T HA 0.584 4.932 4.350 -0.003 0.000 0.294 210 T C 1.151 175.787 174.700 -0.107 0.000 1.119 210 T CA 0.037 62.095 62.100 -0.071 0.000 1.007 210 T CB 1.028 69.852 68.868 -0.075 0.000 1.225 210 T HN 1.359 nan 8.240 nan 0.000 0.515 211 K N 0.534 120.801 120.400 -0.223 0.000 2.044 211 K HA 0.051 4.369 4.320 -0.003 0.000 0.210 211 K C 2.622 179.091 176.600 -0.219 0.000 1.049 211 K CA 2.499 58.484 56.287 -0.504 0.000 0.927 211 K CB -1.729 30.412 32.500 -0.598 0.000 0.713 211 K HN 1.129 nan 8.250 nan 0.000 0.443 212 A N 0.545 123.304 122.820 -0.101 0.000 2.032 212 A HA -0.027 4.291 4.320 -0.003 0.000 0.221 212 A C 2.417 180.041 177.584 0.065 0.000 1.165 212 A CA 1.623 53.660 52.037 -0.000 0.000 0.645 212 A CB -0.458 18.535 19.000 -0.012 0.000 0.807 212 A HN 0.563 nan 8.150 nan 0.000 0.453 213 I N -0.473 120.118 120.570 0.036 0.000 2.315 213 I HA -0.199 3.970 4.170 -0.003 0.000 0.248 213 I C 1.728 177.947 176.117 0.170 0.000 1.117 213 I CA 1.259 62.606 61.300 0.078 0.000 1.404 213 I CB -0.275 37.737 38.000 0.020 0.000 1.071 213 I HN 0.207 nan 8.210 nan 0.000 0.419 214 D N 0.343 120.845 120.400 0.169 0.000 2.144 214 D HA -0.142 4.496 4.640 -0.003 0.000 0.200 214 D C 2.231 178.647 176.300 0.193 0.000 0.978 214 D CA 1.122 55.248 54.000 0.212 0.000 0.833 214 D CB -0.062 40.949 40.800 0.351 0.000 0.961 214 D HN 0.155 nan 8.370 nan 0.000 0.470 215 M N -0.576 119.147 119.600 0.205 0.000 2.132 215 M HA -0.125 4.353 4.480 -0.003 0.000 0.263 215 M C 2.139 178.532 176.300 0.155 0.000 1.065 215 M CA 0.783 56.175 55.300 0.154 0.000 1.122 215 M CB -1.080 31.599 32.600 0.132 0.000 1.365 215 M HN 0.322 nan 8.290 nan 0.000 0.411 216 W N 1.479 122.804 121.300 0.043 0.000 2.335 216 W HA -0.230 4.430 4.660 -0.000 0.000 0.311 216 W C 2.150 178.736 176.519 0.113 0.000 1.213 216 W CA 2.416 59.796 57.345 0.058 0.000 1.274 216 W CB -0.491 28.987 29.460 0.031 0.000 1.148 216 W HN 0.257 nan 8.180 nan 0.000 0.498 217 A N 0.988 123.996 122.820 0.313 0.000 1.940 217 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 217 A C 2.207 179.847 177.584 0.093 0.000 1.176 217 A CA 2.872 55.059 52.037 0.250 0.000 0.631 217 A CB -1.296 17.838 19.000 0.223 0.000 0.814 217 A HN 0.358 nan 8.150 nan 0.000 0.446 218 A N -0.537 122.308 122.820 0.043 0.000 1.898 218 A HA 0.160 4.478 4.320 -0.003 0.000 0.216 218 A C 2.416 180.018 177.584 0.031 0.000 1.181 218 A CA 1.831 53.877 52.037 0.014 0.000 0.620 218 A CB -1.364 17.640 19.000 0.006 0.000 0.819 218 A HN 0.722 nan 8.150 nan 0.000 0.442 219 G N -0.724 108.045 108.800 -0.051 0.000 2.446 219 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.217 219 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.217 219 G C 1.591 176.442 174.900 -0.083 0.000 1.168 219 G CA 1.358 46.395 45.100 -0.104 0.000 0.771 219 G HN 0.519 nan 8.290 nan 0.000 0.551 220 C N 0.256 119.472 119.300 -0.140 0.000 2.425 220 C HA 0.064 4.522 4.460 -0.003 0.000 0.277 220 C C 2.848 177.912 174.990 0.123 0.000 1.280 220 C CA 0.459 59.459 59.018 -0.030 0.000 1.744 220 C CB -0.956 26.862 27.740 0.129 0.000 1.989 220 C HN 0.471 nan 8.230 nan 0.000 0.491 221 I N -0.257 120.405 120.570 0.153 0.000 2.353 221 I HA -0.152 4.017 4.170 -0.003 0.000 0.248 221 I C 2.360 178.575 176.117 0.162 0.000 1.119 221 I CA 1.267 62.640 61.300 0.122 0.000 1.417 221 I CB -0.500 37.500 38.000 0.000 0.000 1.078 221 I HN 0.213 nan 8.210 nan 0.000 0.421 222 F N 2.127 122.089 119.950 0.020 0.000 2.095 222 F HA -0.265 4.261 4.527 -0.003 0.000 0.298 222 F C 2.454 178.268 175.800 0.024 0.000 1.104 222 F CA 1.356 59.389 58.000 0.054 0.000 1.232 222 F CB -0.632 38.422 39.000 0.091 0.000 0.987 222 F HN 0.026 nan 8.300 nan 0.000 0.475 223 A N -0.317 122.420 122.820 -0.139 0.000 1.902 223 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 223 A C 2.258 179.716 177.584 -0.209 0.000 1.181 223 A CA 1.753 53.622 52.037 -0.280 0.000 0.623 223 A CB -1.031 17.817 19.000 -0.253 0.000 0.818 223 A HN 0.547 nan 8.150 nan 0.000 0.443 224 E N -0.653 119.487 120.200 -0.100 0.000 2.110 224 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 224 E C 2.050 178.628 176.600 -0.038 0.000 0.988 224 E CA 1.284 57.653 56.400 -0.053 0.000 0.804 224 E CB -0.194 29.535 29.700 0.049 0.000 0.745 224 E HN 0.655 nan 8.360 nan 0.000 0.458 225 M N 0.106 119.700 119.600 -0.009 0.000 2.159 225 M HA -0.181 4.297 4.480 -0.003 0.000 0.263 225 M C 2.222 178.496 176.300 -0.043 0.000 1.063 225 M CA 1.204 56.522 55.300 0.030 0.000 1.110 225 M CB -0.140 32.545 32.600 0.141 0.000 1.374 225 M HN 0.218 nan 8.290 nan 0.000 0.411 226 L N -0.680 120.441 121.223 -0.170 0.000 2.109 226 L HA -0.142 4.197 4.340 -0.003 0.000 0.207 226 L C 2.591 179.382 176.870 -0.132 0.000 1.086 226 L CA 1.646 56.366 54.840 -0.201 0.000 0.760 226 L CB -0.668 41.167 42.059 -0.374 0.000 0.910 226 L HN 0.438 nan 8.230 nan 0.000 0.437 227 T N -5.203 109.273 114.554 -0.130 0.000 2.990 227 T HA 0.249 4.597 4.350 -0.003 0.000 0.249 227 T C 1.497 176.152 174.700 -0.076 0.000 1.039 227 T CA 0.465 62.501 62.100 -0.106 0.000 1.036 227 T CB 0.739 69.526 68.868 -0.134 0.000 0.994 227 T HN 0.367 nan 8.240 nan 0.000 0.489 228 G N 1.474 110.238 108.800 -0.060 0.000 2.148 228 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.254 228 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.254 228 G C -0.100 174.769 174.900 -0.052 0.000 0.981 228 G CA 0.409 45.487 45.100 -0.036 0.000 0.670 228 G HN 0.692 nan 8.290 nan 0.000 0.528 229 K N 0.268 120.616 120.400 -0.087 0.000 2.375 229 K HA 0.504 4.822 4.320 -0.003 0.000 0.249 229 K C -0.065 176.433 176.600 -0.169 0.000 0.942 229 K CA -0.625 55.586 56.287 -0.127 0.000 0.806 229 K CB 1.539 33.953 32.500 -0.144 0.000 1.227 229 K HN 0.076 nan 8.250 nan 0.000 0.430 230 T N 2.838 117.247 114.554 -0.241 0.000 2.888 230 T HA -0.020 4.328 4.350 -0.003 0.000 0.301 230 T C 1.296 175.762 174.700 -0.389 0.000 1.001 230 T CA -0.232 61.669 62.100 -0.332 0.000 1.147 230 T CB 0.547 69.012 68.868 -0.672 0.000 0.931 230 T HN 0.404 nan 8.240 nan 0.000 0.541 231 L N 2.657 123.628 121.223 -0.419 0.000 2.023 231 L HA 0.238 4.577 4.340 -0.003 0.000 0.205 231 L C 0.088 176.501 176.870 -0.762 0.000 1.073 231 L CA 1.749 56.196 54.840 -0.655 0.000 0.745 231 L CB -0.173 41.389 42.059 -0.828 0.000 0.900 231 L HN 0.601 nan 8.230 nan 0.000 0.435 232 F N 0.162 119.981 119.950 -0.217 0.000 2.443 232 F HA 0.552 5.078 4.527 -0.001 0.000 0.369 232 F C 0.367 175.955 175.800 -0.354 0.000 1.090 232 F CA -0.912 56.976 58.000 -0.186 0.000 1.129 232 F CB 0.366 39.348 39.000 -0.029 0.000 1.367 232 F HN -0.027 nan 8.300 nan 0.000 0.465 233 A N 2.456 125.044 122.820 -0.387 0.000 3.094 233 A HA 0.615 4.933 4.320 -0.003 0.000 0.288 233 A C 0.786 178.192 177.584 -0.298 0.000 1.519 233 A CA -0.297 51.213 52.037 -0.878 0.000 1.227 233 A CB -0.799 17.621 19.000 -0.967 0.000 1.175 233 A HN 0.733 nan 8.150 nan 0.000 0.568 234 G N -0.407 108.401 108.800 0.014 0.000 2.415 234 G HA2 0.466 4.425 3.960 -0.003 0.000 0.269 234 G HA3 0.466 4.425 3.960 -0.003 0.000 0.269 234 G C 0.836 175.841 174.900 0.175 0.000 1.209 234 G CA 0.173 45.307 45.100 0.055 0.000 0.835 234 G HN 0.859 nan 8.290 nan 0.000 0.534 235 A N 1.835 124.630 122.820 -0.041 0.000 2.178 235 A HA 0.313 4.631 4.320 -0.003 0.000 0.211 235 A C 0.946 178.548 177.584 0.031 0.000 1.157 235 A CA 0.785 52.842 52.037 0.033 0.000 0.780 235 A CB -0.347 18.671 19.000 0.030 0.000 0.828 235 A HN 0.895 nan 8.150 nan 0.000 0.476 236 H N -4.270 114.864 119.070 0.108 0.000 2.948 236 H HA 0.343 4.897 4.556 -0.003 0.000 0.315 236 H C -0.217 175.148 175.328 0.062 0.000 1.360 236 H CA -0.342 55.747 56.048 0.067 0.000 1.125 236 H CB 0.090 29.884 29.762 0.054 0.000 1.844 236 H HN 0.057 nan 8.280 nan 0.000 0.529 237 E N -0.255 120.070 120.200 0.208 0.000 2.097 237 E HA -0.171 4.178 4.350 -0.003 0.000 0.196 237 E C 1.762 178.431 176.600 0.115 0.000 1.000 237 E CA 1.523 57.990 56.400 0.111 0.000 0.804 237 E CB 0.136 29.879 29.700 0.071 0.000 0.740 237 E HN 0.270 nan 8.360 nan 0.000 0.454 238 L N 1.288 122.657 121.223 0.243 0.000 2.056 238 L HA -0.152 4.186 4.340 -0.003 0.000 0.207 238 L C 2.267 179.218 176.870 0.134 0.000 1.078 238 L CA 1.754 56.715 54.840 0.201 0.000 0.749 238 L CB -0.332 41.894 42.059 0.279 0.000 0.901 238 L HN 0.069 nan 8.230 nan 0.000 0.433 239 E N -1.382 118.865 120.200 0.079 0.000 2.150 239 E HA -0.285 4.064 4.350 -0.003 0.000 0.193 239 E C 2.094 178.656 176.600 -0.063 0.000 0.985 239 E CA 0.873 57.224 56.400 -0.082 0.000 0.814 239 E CB 0.100 29.568 29.700 -0.387 0.000 0.752 239 E HN 0.473 nan 8.360 nan 0.000 0.466 240 Q N 0.345 120.120 119.800 -0.040 0.000 2.050 240 Q HA -0.184 4.154 4.340 -0.003 0.000 0.202 240 Q C 2.012 177.978 176.000 -0.057 0.000 0.980 240 Q CA 1.825 57.624 55.803 -0.006 0.000 0.840 240 Q CB -0.271 28.492 28.738 0.042 0.000 0.898 240 Q HN 0.266 nan 8.270 nan 0.000 0.424 241 M N 0.233 119.801 119.600 -0.053 0.000 2.080 241 M HA -0.204 4.274 4.480 -0.003 0.000 0.260 241 M C 2.080 178.324 176.300 -0.094 0.000 1.068 241 M CA 2.141 57.396 55.300 -0.076 0.000 1.109 241 M CB -0.610 31.961 32.600 -0.049 0.000 1.342 241 M HN 0.409 nan 8.290 nan 0.000 0.405 242 Q N -0.301 119.449 119.800 -0.083 0.000 2.077 242 Q HA -0.219 4.119 4.340 -0.003 0.000 0.206 242 Q C 2.017 177.938 176.000 -0.131 0.000 0.989 242 Q CA 2.314 58.054 55.803 -0.105 0.000 0.853 242 Q CB -0.366 28.337 28.738 -0.057 0.000 0.907 242 Q HN 0.638 nan 8.270 nan 0.000 0.418 243 L N 0.081 121.243 121.223 -0.102 0.000 2.083 243 L HA -0.200 4.139 4.340 -0.003 0.000 0.209 243 L C 2.387 179.134 176.870 -0.204 0.000 1.083 243 L CA 0.920 55.717 54.840 -0.073 0.000 0.752 243 L CB -0.303 41.781 42.059 0.040 0.000 0.899 243 L HN 0.336 nan 8.230 nan 0.000 0.433 244 I N -0.541 119.793 120.570 -0.394 0.000 2.252 244 I HA -0.294 3.874 4.170 -0.003 0.000 0.245 244 I C 2.314 178.289 176.117 -0.237 0.000 1.102 244 I CA 1.253 62.180 61.300 -0.622 0.000 1.385 244 I CB -0.169 37.569 38.000 -0.436 0.000 1.064 244 I HN 0.190 nan 8.210 nan 0.000 0.414 245 L N 0.211 121.348 121.223 -0.144 0.000 2.201 245 L HA -0.170 4.168 4.340 -0.003 0.000 0.212 245 L C 2.362 179.164 176.870 -0.114 0.000 1.105 245 L CA 1.139 55.913 54.840 -0.111 0.000 0.775 245 L CB -0.519 41.465 42.059 -0.125 0.000 0.913 245 L HN 0.279 nan 8.230 nan 0.000 0.440 246 E N -0.585 119.511 120.200 -0.173 0.000 2.153 246 E HA -0.154 4.194 4.350 -0.003 0.000 0.194 246 E C 1.956 178.551 176.600 -0.009 0.000 0.988 246 E CA 1.381 57.630 56.400 -0.252 0.000 0.811 246 E CB 0.130 29.521 29.700 -0.516 0.000 0.746 246 E HN 0.369 nan 8.360 nan 0.000 0.466 247 S N -0.476 115.253 115.700 0.048 0.000 2.613 247 S HA 0.142 4.610 4.470 -0.003 0.000 0.235 247 S C 0.431 175.112 174.600 0.135 0.000 1.073 247 S CA -0.239 58.047 58.200 0.143 0.000 0.899 247 S CB 0.913 64.287 63.200 0.290 0.000 0.818 247 S HN 0.014 nan 8.310 nan 0.000 0.484 248 I N 4.516 125.157 120.570 0.118 0.000 2.321 248 I HA 0.368 4.537 4.170 -0.003 0.000 0.291 248 I C -2.540 173.617 176.117 0.068 0.000 0.998 248 I CA -3.071 58.321 61.300 0.154 0.000 1.227 248 I CB 0.445 38.617 38.000 0.286 0.000 1.368 248 I HN 0.001 nan 8.210 nan 0.000 0.466 249 P HA 0.175 nan 4.420 nan 0.000 0.275 249 P C -0.500 176.728 177.300 -0.120 0.000 1.227 249 P CA -0.257 62.816 63.100 -0.044 0.000 0.781 249 P CB 1.244 32.932 31.700 -0.019 0.000 0.906 250 V N 4.340 124.090 119.914 -0.273 0.000 2.353 250 V HA 0.050 4.168 4.120 -0.003 0.000 0.264 250 V C 1.665 177.640 176.094 -0.198 0.000 1.049 250 V CA -0.110 61.950 62.300 -0.399 0.000 0.896 250 V CB 0.788 32.205 31.823 -0.676 0.000 1.025 250 V HN 0.519 nan 8.190 nan 0.000 0.475 251 V N 1.225 121.054 119.914 -0.141 0.000 3.431 251 V HA 0.261 4.379 4.120 -0.003 0.000 0.253 251 V C 0.849 176.801 176.094 -0.237 0.000 1.184 251 V CA 0.461 62.646 62.300 -0.192 0.000 1.104 251 V CB -0.391 31.288 31.823 -0.241 0.000 0.799 251 V HN 0.763 nan 8.190 nan 0.000 0.462 252 H N 0.948 120.019 119.070 0.002 0.000 2.527 252 H HA 0.565 5.119 4.556 -0.003 0.000 0.321 252 H C 1.586 176.909 175.328 -0.009 0.000 1.087 252 H CA 0.522 56.575 56.048 0.010 0.000 1.337 252 H CB 1.862 31.646 29.762 0.036 0.000 1.440 252 H HN 0.455 nan 8.280 nan 0.000 0.490 253 E N 3.161 123.424 120.200 0.105 0.000 2.118 253 E HA -0.246 4.102 4.350 -0.003 0.000 0.195 253 E C 1.855 178.484 176.600 0.048 0.000 0.992 253 E CA 1.725 58.153 56.400 0.047 0.000 0.804 253 E CB -0.209 29.512 29.700 0.034 0.000 0.741 253 E HN 0.700 nan 8.360 nan 0.000 0.458 254 E N 1.593 121.834 120.200 0.069 0.000 2.049 254 E HA -0.206 4.143 4.350 -0.003 0.000 0.198 254 E C 1.869 178.501 176.600 0.053 0.000 1.007 254 E CA 1.876 58.301 56.400 0.043 0.000 0.809 254 E CB -0.387 29.325 29.700 0.020 0.000 0.749 254 E HN 0.552 nan 8.360 nan 0.000 0.450 255 D N -0.191 120.269 120.400 0.099 0.000 2.104 255 D HA -0.192 4.446 4.640 -0.003 0.000 0.194 255 D C 2.054 178.382 176.300 0.047 0.000 0.994 255 D CA 1.367 55.447 54.000 0.133 0.000 0.830 255 D CB -0.380 40.563 40.800 0.237 0.000 0.959 255 D HN 0.217 nan 8.370 nan 0.000 0.452 256 R N 0.574 121.070 120.500 -0.008 0.000 2.081 256 R HA -0.151 4.187 4.340 -0.003 0.000 0.235 256 R C 2.416 178.696 176.300 -0.035 0.000 1.131 256 R CA 1.262 57.325 56.100 -0.062 0.000 0.960 256 R CB -0.031 30.230 30.300 -0.065 0.000 0.856 256 R HN 0.055 nan 8.270 nan 0.000 0.436 257 Q N -0.499 119.294 119.800 -0.011 0.000 2.046 257 Q HA -0.172 4.166 4.340 -0.003 0.000 0.200 257 Q C 2.169 178.166 176.000 -0.005 0.000 0.975 257 Q CA 1.747 57.544 55.803 -0.009 0.000 0.836 257 Q CB -0.699 28.037 28.738 -0.002 0.000 0.896 257 Q HN 0.645 nan 8.270 nan 0.000 0.428 258 E N 0.385 120.589 120.200 0.007 0.000 2.049 258 E HA -0.227 4.121 4.350 -0.003 0.000 0.198 258 E C 2.021 178.625 176.600 0.007 0.000 1.007 258 E CA 1.503 57.909 56.400 0.010 0.000 0.809 258 E CB -0.698 29.016 29.700 0.023 0.000 0.749 258 E HN 0.461 nan 8.360 nan 0.000 0.450 259 L N 0.615 121.846 121.223 0.012 0.000 1.989 259 L HA -0.035 4.303 4.340 -0.003 0.000 0.211 259 L C 3.059 179.913 176.870 -0.027 0.000 1.071 259 L CA 2.856 57.696 54.840 0.000 0.000 0.749 259 L CB -1.096 40.949 42.059 -0.023 0.000 0.890 259 L HN 0.485 nan 8.230 nan 0.000 0.431 260 L N -1.541 119.661 121.223 -0.036 0.000 2.191 260 L HA -0.115 4.224 4.340 -0.003 0.000 0.212 260 L C 2.530 179.383 176.870 -0.028 0.000 1.103 260 L CA 2.115 56.932 54.840 -0.039 0.000 0.769 260 L CB -2.195 39.842 42.059 -0.037 0.000 0.908 260 L HN 0.676 nan 8.230 nan 0.000 0.438 261 S N -3.208 112.480 115.700 -0.020 0.000 2.631 261 S HA 0.228 4.696 4.470 -0.003 0.000 0.217 261 S C 1.356 175.948 174.600 -0.014 0.000 0.958 261 S CA 0.996 59.187 58.200 -0.015 0.000 0.920 261 S CB 0.461 63.654 63.200 -0.010 0.000 0.776 261 S HN 0.451 nan 8.310 nan 0.000 0.517 262 V N 0.933 120.836 119.914 -0.019 0.000 3.103 262 V HA 0.382 4.500 4.120 -0.003 0.000 0.229 262 V C 0.713 176.791 176.094 -0.028 0.000 1.304 262 V CA 0.123 62.412 62.300 -0.018 0.000 1.298 262 V CB 0.243 32.057 31.823 -0.014 0.000 1.093 262 V HN 0.677 nan 8.190 nan 0.000 0.489 263 I N 1.437 121.981 120.570 -0.044 0.000 2.638 263 I HA 0.421 4.590 4.170 -0.003 0.000 0.286 263 I C -2.114 173.950 176.117 -0.088 0.000 1.088 263 I CA -1.790 59.464 61.300 -0.076 0.000 1.397 263 I CB 0.478 38.414 38.000 -0.105 0.000 1.414 263 I HN 0.089 nan 8.210 nan 0.000 0.566 264 P HA 0.051 nan 4.420 nan 0.000 0.272 264 P C 0.995 178.213 177.300 -0.136 0.000 1.230 264 P CA -0.422 62.628 63.100 -0.084 0.000 0.788 264 P CB 1.303 32.994 31.700 -0.016 0.000 0.949 265 V N 1.438 121.346 119.914 -0.009 0.000 2.324 265 V HA -0.295 3.823 4.120 -0.003 0.000 0.250 265 V C 2.451 178.558 176.094 0.022 0.000 1.060 265 V CA 2.574 64.884 62.300 0.016 0.000 1.042 265 V CB -1.807 30.056 31.823 0.066 0.000 0.650 265 V HN 0.669 nan 8.190 nan 0.000 0.450 266 Y N -0.562 119.744 120.300 0.011 0.000 2.293 266 Y HA -0.078 4.471 4.550 -0.002 0.000 0.291 266 Y C 2.154 178.065 175.900 0.018 0.000 1.137 266 Y CA 1.428 59.538 58.100 0.016 0.000 1.202 266 Y CB -0.701 37.771 38.460 0.020 0.000 0.990 266 Y HN 0.191 nan 8.280 nan 0.000 0.537 267 I N 0.365 120.533 120.570 -0.671 0.000 2.406 267 I HA -0.153 4.015 4.170 -0.003 0.000 0.249 267 I C 2.639 178.638 176.117 -0.197 0.000 1.122 267 I CA 1.009 62.042 61.300 -0.444 0.000 1.431 267 I CB -0.405 37.276 38.000 -0.531 0.000 1.087 267 I HN 0.169 nan 8.210 nan 0.000 0.424 268 R N 0.674 121.078 120.500 -0.160 0.000 2.081 268 R HA -0.155 4.183 4.340 -0.003 0.000 0.235 268 R C 2.364 178.637 176.300 -0.044 0.000 1.131 268 R CA 1.899 57.946 56.100 -0.088 0.000 0.960 268 R CB -0.392 29.868 30.300 -0.067 0.000 0.856 268 R HN 0.360 nan 8.270 nan 0.000 0.436 269 N N 0.573 119.262 118.700 -0.018 0.000 2.084 269 N HA -0.181 4.558 4.740 -0.003 0.000 0.190 269 N C 1.374 176.908 175.510 0.040 0.000 1.030 269 N CA 1.534 54.595 53.050 0.020 0.000 0.849 269 N CB -0.537 37.979 38.487 0.050 0.000 1.012 269 N HN 0.360 nan 8.380 nan 0.000 0.423 270 D N 0.997 121.427 120.400 0.049 0.000 2.178 270 D HA -0.121 4.517 4.640 -0.003 0.000 0.201 270 D C 2.039 178.425 176.300 0.143 0.000 0.980 270 D CA 1.105 55.178 54.000 0.121 0.000 0.842 270 D CB -0.290 40.556 40.800 0.077 0.000 0.948 270 D HN 0.641 nan 8.370 nan 0.000 0.472 271 M N -1.158 118.461 119.600 0.032 0.000 2.659 271 M HA 0.077 4.555 4.480 -0.003 0.000 0.243 271 M C 1.016 177.334 176.300 0.031 0.000 1.111 271 M CA 1.207 56.517 55.300 0.017 0.000 1.070 271 M CB -0.089 32.474 32.600 -0.062 0.000 1.525 271 M HN -0.062 nan 8.290 nan 0.000 0.517 272 T N -2.923 111.649 114.554 0.031 0.000 3.105 272 T HA 0.288 4.637 4.350 -0.003 0.000 0.253 272 T C 0.369 175.078 174.700 0.015 0.000 1.047 272 T CA -0.423 61.686 62.100 0.016 0.000 0.944 272 T CB 0.140 69.007 68.868 -0.002 0.000 1.016 272 T HN 0.270 nan 8.240 nan 0.000 0.544 273 E N 2.787 123.012 120.200 0.040 0.000 2.314 273 E HA 0.404 4.752 4.350 -0.003 0.000 0.262 273 E C -2.658 173.820 176.600 -0.204 0.000 1.093 273 E CA -2.478 53.884 56.400 -0.062 0.000 0.908 273 E CB 0.655 30.329 29.700 -0.043 0.000 1.091 273 E HN 0.202 nan 8.360 nan 0.000 0.425 274 P HA 0.289 nan 4.420 nan 0.000 0.286 274 P C -0.662 176.264 177.300 -0.623 0.000 1.269 274 P CA 0.123 63.037 63.100 -0.309 0.000 0.787 274 P CB 0.764 32.357 31.700 -0.177 0.000 0.920 275 H N 0.264 119.339 119.070 0.008 0.000 2.960 275 H HA 0.364 4.919 4.556 -0.003 0.000 0.338 275 H C -0.105 175.233 175.328 0.017 0.000 1.261 275 H CA -0.852 55.205 56.048 0.016 0.000 1.136 275 H CB 1.523 31.299 29.762 0.024 0.000 1.875 275 H HN 0.271 nan 8.280 nan 0.000 0.550 276 K N 2.771 123.268 120.400 0.161 0.000 2.322 276 K HA 0.202 4.521 4.320 -0.003 0.000 0.283 276 K C -2.226 174.428 176.600 0.091 0.000 1.042 276 K CA -1.455 54.885 56.287 0.088 0.000 0.958 276 K CB 0.659 33.195 32.500 0.059 0.000 0.984 276 K HN 0.318 nan 8.250 nan 0.000 0.473 277 P HA -0.032 nan 4.420 nan 0.000 0.274 277 P C 0.807 178.136 177.300 0.049 0.000 1.256 277 P CA -0.521 62.616 63.100 0.061 0.000 0.795 277 P CB 0.633 32.356 31.700 0.040 0.000 1.038 278 L N 1.388 122.644 121.223 0.054 0.000 2.013 278 L HA -0.181 4.158 4.340 -0.003 0.000 0.212 278 L C 2.688 179.547 176.870 -0.019 0.000 1.073 278 L CA 2.681 57.534 54.840 0.022 0.000 0.753 278 L CB -2.044 40.033 42.059 0.029 0.000 0.890 278 L HN 0.534 nan 8.230 nan 0.000 0.432 279 T N -1.677 112.872 114.554 -0.009 0.000 2.737 279 T HA -0.264 4.084 4.350 -0.003 0.000 0.269 279 T C 1.765 176.448 174.700 -0.028 0.000 1.040 279 T CA 1.915 64.002 62.100 -0.020 0.000 1.142 279 T CB -0.111 68.752 68.868 -0.008 0.000 0.861 279 T HN 0.579 nan 8.240 nan 0.000 0.456 280 Q N -0.318 119.472 119.800 -0.017 0.000 2.389 280 Q HA 0.199 4.538 4.340 -0.003 0.000 0.204 280 Q C 2.297 178.276 176.000 -0.036 0.000 0.944 280 Q CA 0.459 56.249 55.803 -0.020 0.000 0.908 280 Q CB 0.007 28.742 28.738 -0.005 0.000 1.002 280 Q HN 0.518 nan 8.270 nan 0.000 0.493 281 L N 0.058 121.252 121.223 -0.050 0.000 2.313 281 L HA -0.030 4.308 4.340 -0.003 0.000 0.214 281 L C 0.974 177.775 176.870 -0.116 0.000 1.119 281 L CA 0.649 55.434 54.840 -0.091 0.000 0.809 281 L CB 0.139 42.123 42.059 -0.126 0.000 0.933 281 L HN 0.154 nan 8.230 nan 0.000 0.449 282 L N 1.557 122.720 121.223 -0.101 0.000 2.935 282 L HA 0.292 4.630 4.340 -0.003 0.000 0.243 282 L C -2.222 174.600 176.870 -0.080 0.000 1.313 282 L CA -1.519 53.255 54.840 -0.111 0.000 0.969 282 L CB 0.124 42.109 42.059 -0.124 0.000 1.320 282 L HN -0.101 nan 8.230 nan 0.000 0.511 283 P HA 0.140 nan 4.420 nan 0.000 0.271 283 P C 0.946 178.218 177.300 -0.047 0.000 1.220 283 P CA 0.765 63.836 63.100 -0.049 0.000 0.768 283 P CB 1.595 33.269 31.700 -0.043 0.000 0.848 284 G N 2.943 111.721 108.800 -0.036 0.000 2.225 284 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.254 284 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.254 284 G C 0.214 175.095 174.900 -0.031 0.000 0.988 284 G CA -0.376 44.706 45.100 -0.031 0.000 0.625 284 G HN 0.472 nan 8.290 nan 0.000 0.527 285 I N 2.695 123.238 120.570 -0.044 0.000 2.634 285 I HA 0.333 4.501 4.170 -0.003 0.000 0.284 285 I C 1.649 177.753 176.117 -0.021 0.000 1.124 285 I CA -0.113 61.160 61.300 -0.046 0.000 1.417 285 I CB 0.731 38.678 38.000 -0.088 0.000 1.396 285 I HN 0.557 nan 8.210 nan 0.000 0.571 286 S N 5.893 121.596 115.700 0.005 0.000 2.559 286 S HA -0.012 4.456 4.470 -0.003 0.000 0.282 286 S C 1.243 175.855 174.600 0.019 0.000 1.336 286 S CA -0.254 57.962 58.200 0.028 0.000 1.037 286 S CB 0.908 64.152 63.200 0.072 0.000 0.853 286 S HN 0.639 nan 8.310 nan 0.000 0.523 287 R N 1.917 122.432 120.500 0.025 0.000 2.091 287 R HA -0.050 4.288 4.340 -0.003 0.000 0.238 287 R C 2.766 179.079 176.300 0.021 0.000 1.136 287 R CA 2.449 58.562 56.100 0.021 0.000 0.959 287 R CB -1.484 28.833 30.300 0.029 0.000 0.856 287 R HN 0.950 nan 8.270 nan 0.000 0.437 288 E N -0.081 120.146 120.200 0.045 0.000 2.077 288 E HA -0.117 4.231 4.350 -0.003 0.000 0.193 288 E C 2.018 178.491 176.600 -0.212 0.000 0.989 288 E CA 1.541 57.963 56.400 0.037 0.000 0.800 288 E CB -1.046 28.768 29.700 0.190 0.000 0.746 288 E HN 0.614 nan 8.360 nan 0.000 0.452 289 A N 0.232 122.920 122.820 -0.219 0.000 1.898 289 A HA 0.049 4.367 4.320 -0.003 0.000 0.216 289 A C 2.726 180.280 177.584 -0.050 0.000 1.181 289 A CA 1.728 53.587 52.037 -0.297 0.000 0.620 289 A CB -0.454 18.568 19.000 0.036 0.000 0.819 289 A HN 0.452 nan 8.150 nan 0.000 0.442 290 V N 0.245 120.135 119.914 -0.040 0.000 2.358 290 V HA -0.238 3.880 4.120 -0.003 0.000 0.246 290 V C 2.370 178.459 176.094 -0.009 0.000 1.047 290 V CA 2.263 64.549 62.300 -0.023 0.000 1.035 290 V CB -1.012 30.795 31.823 -0.027 0.000 0.658 290 V HN 0.659 nan 8.190 nan 0.000 0.452 291 D N -0.594 119.808 120.400 0.004 0.000 2.117 291 D HA -0.196 4.442 4.640 -0.003 0.000 0.197 291 D C 1.905 178.223 176.300 0.031 0.000 0.987 291 D CA 1.432 55.453 54.000 0.036 0.000 0.829 291 D CB -0.427 40.422 40.800 0.081 0.000 0.961 291 D HN 0.540 nan 8.370 nan 0.000 0.460 292 F N 0.987 120.812 119.950 -0.208 0.000 2.095 292 F HA -0.112 4.414 4.527 -0.002 0.000 0.298 292 F C 1.988 177.672 175.800 -0.193 0.000 1.104 292 F CA 1.119 58.901 58.000 -0.363 0.000 1.232 292 F CB -0.638 37.995 39.000 -0.612 0.000 0.987 292 F HN 0.032 nan 8.300 nan 0.000 0.475 293 L N 0.902 122.031 121.223 -0.156 0.000 2.083 293 L HA -0.145 4.193 4.340 -0.003 0.000 0.209 293 L C 2.274 179.035 176.870 -0.181 0.000 1.083 293 L CA 2.037 56.771 54.840 -0.176 0.000 0.752 293 L CB -1.163 40.918 42.059 0.038 0.000 0.899 293 L HN 0.100 nan 8.230 nan 0.000 0.433 294 E N -0.947 119.193 120.200 -0.100 0.000 2.267 294 E HA -0.255 4.093 4.350 -0.003 0.000 0.197 294 E C 2.060 178.630 176.600 -0.050 0.000 0.998 294 E CA 1.287 57.659 56.400 -0.047 0.000 0.830 294 E CB -0.417 29.281 29.700 -0.004 0.000 0.751 294 E HN 0.735 nan 8.360 nan 0.000 0.491 295 Q N -0.903 118.827 119.800 -0.116 0.000 2.432 295 Q HA 0.069 4.407 4.340 -0.003 0.000 0.205 295 Q C 2.070 177.991 176.000 -0.132 0.000 0.945 295 Q CA 0.817 56.564 55.803 -0.093 0.000 0.924 295 Q CB 0.178 28.867 28.738 -0.081 0.000 1.016 295 Q HN 0.421 nan 8.270 nan 0.000 0.503 296 I N -0.304 120.133 120.570 -0.222 0.000 3.039 296 I HA 0.018 4.187 4.170 -0.003 0.000 0.270 296 I C 1.172 177.251 176.117 -0.063 0.000 1.150 296 I CA 0.364 61.558 61.300 -0.177 0.000 1.448 296 I CB 0.052 37.866 38.000 -0.311 0.000 1.197 296 I HN 0.183 nan 8.210 nan 0.000 0.450 297 L N 2.967 124.116 121.223 -0.123 0.000 2.648 297 L HA 0.218 4.556 4.340 -0.003 0.000 0.238 297 L C 0.690 177.692 176.870 0.221 0.000 1.316 297 L CA -0.162 54.602 54.840 -0.126 0.000 1.241 297 L CB -0.795 41.080 42.059 -0.307 0.000 1.499 297 L HN 0.432 nan 8.230 nan 0.000 0.411 298 T N -4.351 110.384 114.554 0.302 0.000 2.875 298 T HA 0.198 4.546 4.350 -0.003 0.000 0.284 298 T C 0.821 175.756 174.700 0.391 0.000 0.995 298 T CA -0.581 61.696 62.100 0.295 0.000 1.060 298 T CB 1.640 70.627 68.868 0.199 0.000 0.967 298 T HN 0.179 nan 8.240 nan 0.000 0.476 299 F N 2.470 122.526 119.950 0.176 0.000 2.134 299 F HA 0.079 4.603 4.527 -0.005 0.000 0.299 299 F C 1.613 177.424 175.800 0.017 0.000 1.097 299 F CA 1.229 59.262 58.000 0.055 0.000 1.264 299 F CB -0.127 38.882 39.000 0.016 0.000 1.001 299 F HN 0.638 nan 8.300 nan 0.000 0.479 300 S N 0.960 116.799 115.700 0.232 0.000 2.525 300 S HA 0.223 4.691 4.470 -0.003 0.000 0.278 300 S C -1.373 173.264 174.600 0.061 0.000 1.234 300 S CA -1.609 56.665 58.200 0.123 0.000 1.058 300 S CB 1.033 64.386 63.200 0.255 0.000 0.983 300 S HN -0.017 nan 8.310 nan 0.000 0.495 301 P HA -0.070 nan 4.420 nan 0.000 0.223 301 P C 1.530 178.844 177.300 0.022 0.000 1.151 301 P CA 0.836 63.939 63.100 0.005 0.000 0.787 301 P CB -0.034 31.641 31.700 -0.042 0.000 0.788 302 M N -0.212 119.395 119.600 0.011 0.000 2.374 302 M HA -0.056 4.422 4.480 -0.003 0.000 0.264 302 M C 1.197 177.536 176.300 0.065 0.000 1.067 302 M CA 1.531 56.837 55.300 0.009 0.000 1.103 302 M CB -1.735 30.830 32.600 -0.058 0.000 1.402 302 M HN 0.012 nan 8.290 nan 0.000 0.444 303 D N -0.984 119.488 120.400 0.120 0.000 2.339 303 D HA 0.108 4.746 4.640 -0.003 0.000 0.217 303 D C 0.935 177.297 176.300 0.102 0.000 1.050 303 D CA 0.169 54.251 54.000 0.137 0.000 0.856 303 D CB -0.070 40.842 40.800 0.187 0.000 0.922 303 D HN 0.403 nan 8.370 nan 0.000 0.518 304 R N 1.145 121.698 120.500 0.089 0.000 2.308 304 R HA 0.303 4.641 4.340 -0.003 0.000 0.305 304 R C 0.023 176.358 176.300 0.057 0.000 1.053 304 R CA -0.545 55.601 56.100 0.077 0.000 0.957 304 R CB 0.713 31.071 30.300 0.096 0.000 1.022 304 R HN -0.076 nan 8.270 nan 0.000 0.461 305 L N 3.965 125.211 121.223 0.038 0.000 2.525 305 L HA 0.017 4.356 4.340 -0.003 0.000 0.278 305 L C 1.106 178.009 176.870 0.055 0.000 1.218 305 L CA 0.175 55.044 54.840 0.048 0.000 0.878 305 L CB 0.385 42.458 42.059 0.024 0.000 1.127 305 L HN 0.795 nan 8.230 nan 0.000 0.492 306 T N -0.036 114.562 114.554 0.072 0.000 2.788 306 T HA 0.312 4.661 4.350 -0.003 0.000 0.287 306 T C 1.292 176.056 174.700 0.107 0.000 1.007 306 T CA -0.235 61.915 62.100 0.084 0.000 1.005 306 T CB 1.357 70.271 68.868 0.077 0.000 1.012 306 T HN 0.643 nan 8.240 nan 0.000 0.530 307 A N 0.839 123.741 122.820 0.137 0.000 1.917 307 A HA -0.006 4.313 4.320 -0.003 0.000 0.219 307 A C 2.652 180.300 177.584 0.107 0.000 1.182 307 A CA 2.439 54.547 52.037 0.117 0.000 0.633 307 A CB -1.888 17.180 19.000 0.113 0.000 0.819 307 A HN 1.192 nan 8.150 nan 0.000 0.448 308 E N 0.067 120.332 120.200 0.108 0.000 2.072 308 E HA -0.225 4.123 4.350 -0.003 0.000 0.191 308 E C 1.773 178.449 176.600 0.126 0.000 0.985 308 E CA 1.516 57.979 56.400 0.104 0.000 0.801 308 E CB -0.789 28.966 29.700 0.091 0.000 0.750 308 E HN 0.858 nan 8.360 nan 0.000 0.452 309 E N -0.130 120.147 120.200 0.128 0.000 2.106 309 E HA 0.014 4.362 4.350 -0.003 0.000 0.192 309 E C 2.480 179.212 176.600 0.220 0.000 0.984 309 E CA 0.776 57.267 56.400 0.151 0.000 0.806 309 E CB -0.160 29.617 29.700 0.128 0.000 0.750 309 E HN 0.531 nan 8.360 nan 0.000 0.458 310 A N 1.146 124.096 122.820 0.216 0.000 1.933 310 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 310 A C 2.164 179.971 177.584 0.372 0.000 1.175 310 A CA 0.988 53.223 52.037 0.330 0.000 0.628 310 A CB -0.551 18.596 19.000 0.245 0.000 0.814 310 A HN 0.135 nan 8.150 nan 0.000 0.444 311 L N 0.334 121.707 121.223 0.249 0.000 2.141 311 L HA -0.121 4.217 4.340 -0.003 0.000 0.209 311 L C 2.553 179.577 176.870 0.256 0.000 1.094 311 L CA 1.442 56.428 54.840 0.243 0.000 0.763 311 L CB -0.216 41.936 42.059 0.155 0.000 0.908 311 L HN 0.580 nan 8.230 nan 0.000 0.437 312 S N -2.342 113.493 115.700 0.224 0.000 2.605 312 S HA -0.042 4.426 4.470 -0.003 0.000 0.217 312 S C 0.777 175.497 174.600 0.199 0.000 0.958 312 S CA -0.430 57.879 58.200 0.182 0.000 0.919 312 S CB -0.492 62.790 63.200 0.136 0.000 0.780 312 S HN 0.332 nan 8.310 nan 0.000 0.507 313 H N 2.739 121.915 119.070 0.176 0.000 2.683 313 H HA 0.256 4.810 4.556 -0.003 0.000 0.339 313 H C -1.929 173.476 175.328 0.127 0.000 1.081 313 H CA -1.446 54.716 56.048 0.190 0.000 1.432 313 H CB 1.482 31.449 29.762 0.340 0.000 1.462 313 H HN -0.003 nan 8.280 nan 0.000 0.557 314 P HA -0.255 nan 4.420 nan 0.000 0.218 314 P C 1.213 178.606 177.300 0.156 0.000 1.154 314 P CA 1.533 64.662 63.100 0.049 0.000 0.872 314 P CB -0.255 31.424 31.700 -0.036 0.000 0.790 315 Y N -1.022 119.422 120.300 0.240 0.000 2.256 315 Y HA -0.173 4.375 4.550 -0.003 0.000 0.288 315 Y C 2.115 177.925 175.900 -0.149 0.000 1.155 315 Y CA 1.612 59.696 58.100 -0.027 0.000 1.203 315 Y CB -0.349 37.976 38.460 -0.225 0.000 0.980 315 Y HN -0.124 nan 8.280 nan 0.000 0.530 316 M N -2.132 117.434 119.600 -0.057 0.000 2.567 316 M HA 0.010 4.488 4.480 -0.003 0.000 0.261 316 M C 2.068 178.414 176.300 0.077 0.000 1.180 316 M CA 0.643 55.953 55.300 0.017 0.000 1.143 316 M CB -0.490 32.185 32.600 0.125 0.000 1.319 316 M HN 0.043 nan 8.290 nan 0.000 0.490 317 S N 1.293 117.029 115.700 0.060 0.000 2.442 317 S HA -0.044 4.424 4.470 -0.003 0.000 0.236 317 S C 1.808 176.349 174.600 -0.098 0.000 1.007 317 S CA 0.714 58.932 58.200 0.030 0.000 0.965 317 S CB -0.429 62.794 63.200 0.039 0.000 0.773 317 S HN 0.417 nan 8.310 nan 0.000 0.504 318 I N 0.243 120.683 120.570 -0.218 0.000 2.700 318 I HA -0.207 3.961 4.170 -0.003 0.000 0.261 318 I C 1.088 176.875 176.117 -0.550 0.000 1.219 318 I CA 1.248 62.320 61.300 -0.379 0.000 1.463 318 I CB 0.020 37.725 38.000 -0.492 0.000 1.092 318 I HN 0.312 nan 8.210 nan 0.000 0.452 319 Y N -0.001 120.036 120.300 -0.439 0.000 2.510 319 Y HA 0.099 4.647 4.550 -0.003 0.000 0.273 319 Y C 1.797 177.416 175.900 -0.468 0.000 1.119 319 Y CA 0.089 57.800 58.100 -0.648 0.000 1.286 319 Y CB -0.252 37.356 38.460 -1.420 0.000 1.061 319 Y HN 0.136 nan 8.280 nan 0.000 0.542 320 S N -0.552 115.071 115.700 -0.128 0.000 2.669 320 S HA 0.590 5.058 4.470 -0.003 0.000 0.270 320 S C 0.059 174.672 174.600 0.022 0.000 1.225 320 S CA -0.638 57.596 58.200 0.057 0.000 0.991 320 S CB -0.003 63.287 63.200 0.151 0.000 0.987 320 S HN 0.173 nan 8.310 nan 0.000 0.552 321 F N 0.000 119.984 119.950 0.056 0.000 2.286 321 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 321 F CA 0.000 58.019 58.000 0.031 0.000 1.383 321 F CB 0.000 39.019 39.000 0.031 0.000 1.145 321 F HN 0.000 nan 8.300 nan 0.000 0.574