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 1g65_1_O DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSFSLT TFSPSGKLGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKIY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGSLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGTIELA IIGKGPRFRK LTSQEINDRL EAL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.299 176.300 -0.002 0.000 1.140 4 M CA 0.000 55.301 55.300 0.001 0.000 0.988 4 M CB 0.000 32.601 32.600 0.002 0.000 1.302 5 T N 1.793 116.348 114.554 0.003 0.000 0.541 5 T HA -0.096 4.254 4.350 -0.000 0.000 0.774 5 T C -0.929 173.775 174.700 0.006 0.000 0.992 5 T CA 0.222 62.322 62.100 0.000 0.000 4.077 5 T CB -0.608 68.254 68.868 -0.010 0.000 2.303 5 T HN 0.799 nan 8.240 nan 0.000 0.398 6 D N 1.816 122.224 120.400 0.013 0.000 2.385 6 D HA 0.062 4.702 4.640 -0.000 0.000 0.260 6 D C 1.321 177.614 176.300 -0.011 0.000 1.326 6 D CA -0.087 53.937 54.000 0.040 0.000 1.023 6 D CB 0.276 41.090 40.800 0.024 0.000 1.083 6 D HN 0.424 nan 8.370 nan 0.000 0.517 7 R N 2.729 123.194 120.500 -0.059 0.000 2.310 7 R HA -0.041 4.299 4.340 -0.000 0.000 0.202 7 R C 0.202 176.320 176.300 -0.302 0.000 0.933 7 R CA 0.016 56.025 56.100 -0.152 0.000 1.054 7 R CB 0.155 30.362 30.300 -0.156 0.000 0.985 7 R HN 0.430 nan 8.270 nan 0.000 0.489 8 Y N 1.628 121.742 120.300 -0.311 0.000 2.603 8 Y HA -0.024 4.526 4.550 -0.000 0.000 0.341 8 Y C 1.185 176.645 175.900 -0.734 0.000 1.272 8 Y CA -0.189 57.503 58.100 -0.680 0.000 1.891 8 Y CB 0.068 38.289 38.460 -0.399 0.000 1.910 8 Y HN 0.040 nan 8.280 nan 0.000 0.432 9 S N 0.056 115.381 115.700 -0.626 0.000 2.597 9 S HA 0.175 4.645 4.470 -0.000 0.000 0.224 9 S C -0.121 174.337 174.600 -0.238 0.000 0.955 9 S CA -0.504 57.504 58.200 -0.319 0.000 0.933 9 S CB -0.806 62.307 63.200 -0.145 0.000 0.788 9 S HN 0.311 nan 8.310 nan 0.000 0.488 10 F N 0.107 120.096 119.950 0.066 0.000 2.541 10 F HA 0.826 5.353 4.527 -0.000 0.000 0.331 10 F C 0.100 175.930 175.800 0.050 0.000 1.057 10 F CA -2.054 55.976 58.000 0.050 0.000 0.975 10 F CB 0.079 39.106 39.000 0.045 0.000 1.246 10 F HN -0.211 nan 8.300 nan 0.000 0.484 11 S N 1.240 117.130 115.700 0.317 0.000 2.549 11 S HA 0.260 4.730 4.470 -0.000 0.000 0.283 11 S C 0.909 175.654 174.600 0.241 0.000 1.320 11 S CA -0.542 57.771 58.200 0.189 0.000 1.058 11 S CB 0.456 63.710 63.200 0.090 0.000 0.882 11 S HN 0.646 nan 8.310 nan 0.000 0.498 12 L N 1.973 123.286 121.223 0.149 0.000 2.607 12 L HA 0.147 4.487 4.340 -0.000 0.000 0.228 12 L C 0.358 177.243 176.870 0.026 0.000 1.123 12 L CA 0.430 55.344 54.840 0.124 0.000 0.890 12 L CB 0.171 42.285 42.059 0.092 0.000 1.103 12 L HN 0.532 nan 8.230 nan 0.000 0.468 13 T N 0.613 115.155 114.554 -0.020 0.000 2.833 13 T HA 0.421 4.771 4.350 -0.000 0.000 0.297 13 T C 0.187 174.789 174.700 -0.164 0.000 1.015 13 T CA -0.348 61.690 62.100 -0.104 0.000 0.963 13 T CB 1.702 70.496 68.868 -0.124 0.000 0.955 13 T HN 0.185 nan 8.240 nan 0.000 0.449 14 T N 0.003 114.449 114.554 -0.180 0.000 2.762 14 T HA 0.798 5.148 4.350 -0.000 0.000 0.272 14 T C -0.684 173.834 174.700 -0.302 0.000 0.982 14 T CA -0.849 61.131 62.100 -0.201 0.000 1.013 14 T CB 0.781 69.626 68.868 -0.039 0.000 1.309 14 T HN 0.195 nan 8.240 nan 0.000 0.572 15 F N 2.004 121.952 119.950 -0.004 0.000 2.408 15 F HA 0.559 5.086 4.527 -0.000 0.000 0.344 15 F C 1.314 177.109 175.800 -0.009 0.000 1.112 15 F CA -0.568 57.426 58.000 -0.008 0.000 1.096 15 F CB 1.536 40.536 39.000 -0.001 0.000 1.129 15 F HN 0.820 nan 8.300 nan 0.000 0.486 16 S N 2.653 118.452 115.700 0.165 0.000 2.652 16 S HA 0.407 4.877 4.470 -0.000 0.000 0.270 16 S C -2.062 172.599 174.600 0.101 0.000 1.243 16 S CA -1.213 57.044 58.200 0.095 0.000 0.999 16 S CB 1.400 64.635 63.200 0.058 0.000 0.973 16 S HN 0.387 nan 8.310 nan 0.000 0.544 17 P HA 0.004 nan 4.420 nan 0.000 0.228 17 P C 0.889 178.213 177.300 0.040 0.000 1.151 17 P CA 0.836 63.964 63.100 0.047 0.000 0.770 17 P CB -0.105 31.615 31.700 0.034 0.000 0.786 18 S N -2.599 113.131 115.700 0.050 0.000 2.575 18 S HA 0.352 4.822 4.470 -0.000 0.000 0.215 18 S C 1.579 176.211 174.600 0.054 0.000 0.966 18 S CA 0.232 58.457 58.200 0.043 0.000 0.911 18 S CB -0.744 62.482 63.200 0.043 0.000 0.780 18 S HN 0.246 nan 8.310 nan 0.000 0.514 19 G N 1.095 109.944 108.800 0.081 0.000 2.143 19 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.249 19 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.249 19 G C -0.014 175.007 174.900 0.202 0.000 0.981 19 G CA 0.046 45.217 45.100 0.118 0.000 0.665 19 G HN 0.403 nan 8.290 nan 0.000 0.528 20 K N -0.227 120.259 120.400 0.144 0.000 2.098 20 K HA 0.648 4.968 4.320 -0.000 0.000 0.261 20 K C 0.477 177.099 176.600 0.036 0.000 0.987 20 K CA -0.787 55.553 56.287 0.088 0.000 0.916 20 K CB 1.101 33.617 32.500 0.026 0.000 1.039 20 K HN 0.195 nan 8.250 nan 0.000 0.455 21 L N 2.632 123.819 121.223 -0.060 0.000 2.321 21 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 21 L C 1.607 178.319 176.870 -0.263 0.000 1.050 21 L CA -0.410 54.305 54.840 -0.208 0.000 0.893 21 L CB 1.093 43.002 42.059 -0.250 0.000 1.272 21 L HN 0.872 nan 8.230 nan 0.000 0.435 22 G N 1.517 110.116 108.800 -0.334 0.000 2.631 22 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 22 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 22 G C 1.229 175.532 174.900 -0.995 0.000 1.214 22 G CA 0.551 45.227 45.100 -0.706 0.000 0.785 22 G HN 0.583 nan 8.290 nan 0.000 0.596 23 Q N 0.191 119.677 119.800 -0.523 0.000 2.217 23 Q HA -0.098 4.242 4.340 -0.000 0.000 0.209 23 Q C 2.722 178.624 176.000 -0.163 0.000 0.988 23 Q CA 1.095 56.746 55.803 -0.254 0.000 0.878 23 Q CB -0.322 28.358 28.738 -0.096 0.000 0.909 23 Q HN 0.673 nan 8.270 nan 0.000 0.424 24 I N 0.721 121.183 120.570 -0.179 0.000 2.233 24 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 24 I C 1.745 177.842 176.117 -0.034 0.000 1.093 24 I CA 0.974 62.234 61.300 -0.066 0.000 1.380 24 I CB -0.305 37.667 38.000 -0.047 0.000 1.067 24 I HN 0.069 nan 8.210 nan 0.000 0.413 25 D N 0.530 120.863 120.400 -0.111 0.000 2.104 25 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 25 D C 2.167 178.554 176.300 0.145 0.000 0.994 25 D CA 1.584 55.581 54.000 -0.005 0.000 0.830 25 D CB -0.378 40.399 40.800 -0.038 0.000 0.959 25 D HN 0.293 nan 8.370 nan 0.000 0.452 26 Y N 1.369 121.686 120.300 0.029 0.000 2.128 26 Y HA -0.118 4.432 4.550 -0.000 0.000 0.284 26 Y C 2.635 178.555 175.900 0.034 0.000 1.154 26 Y CA 0.245 58.361 58.100 0.026 0.000 1.149 26 Y CB -1.372 37.098 38.460 0.017 0.000 0.976 26 Y HN -0.073 nan 8.280 nan 0.000 0.505 27 A N 0.052 122.986 122.820 0.190 0.000 1.933 27 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 27 A C 2.413 180.074 177.584 0.128 0.000 1.175 27 A CA 1.443 53.563 52.037 0.140 0.000 0.628 27 A CB -1.164 17.908 19.000 0.119 0.000 0.814 27 A HN 0.470 nan 8.150 nan 0.000 0.444 28 L N -0.629 120.667 121.223 0.122 0.000 2.191 28 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 28 L C 2.701 179.629 176.870 0.096 0.000 1.103 28 L CA 1.621 56.525 54.840 0.108 0.000 0.769 28 L CB -0.522 41.598 42.059 0.101 0.000 0.908 28 L HN 0.392 nan 8.230 nan 0.000 0.438 29 T N -0.466 114.155 114.554 0.111 0.000 2.737 29 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 29 T C 2.036 176.774 174.700 0.062 0.000 1.038 29 T CA 1.129 63.278 62.100 0.082 0.000 1.144 29 T CB -0.249 68.669 68.868 0.083 0.000 0.866 29 T HN 0.433 nan 8.240 nan 0.000 0.434 30 A N 1.341 124.206 122.820 0.075 0.000 1.917 30 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 30 A C 2.579 180.198 177.584 0.057 0.000 1.182 30 A CA 1.687 53.762 52.037 0.064 0.000 0.633 30 A CB -1.174 17.875 19.000 0.081 0.000 0.819 30 A HN 0.369 nan 8.150 nan 0.000 0.448 31 V N 0.320 120.275 119.914 0.068 0.000 2.295 31 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 31 V C 2.490 178.596 176.094 0.019 0.000 1.049 31 V CA 2.181 64.512 62.300 0.052 0.000 1.024 31 V CB -0.725 31.139 31.823 0.069 0.000 0.648 31 V HN 0.461 nan 8.190 nan 0.000 0.447 32 K N 0.120 120.535 120.400 0.025 0.000 2.074 32 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 32 K C 2.164 178.762 176.600 -0.005 0.000 1.048 32 K CA 1.488 57.780 56.287 0.008 0.000 0.926 32 K CB -0.335 32.176 32.500 0.018 0.000 0.713 32 K HN 0.542 nan 8.250 nan 0.000 0.444 33 Q N -0.274 119.527 119.800 0.002 0.000 2.436 33 Q HA -0.001 4.339 4.340 -0.000 0.000 0.209 33 Q C 1.095 177.084 176.000 -0.019 0.000 0.965 33 Q CA 0.454 56.254 55.803 -0.005 0.000 0.910 33 Q CB -0.309 28.431 28.738 0.004 0.000 0.980 33 Q HN 0.187 nan 8.270 nan 0.000 0.491 34 G N 0.704 109.485 108.800 -0.031 0.000 2.503 34 G HA2 0.353 4.313 3.960 -0.000 0.000 0.257 34 G HA3 0.353 4.313 3.960 -0.000 0.000 0.257 34 G C 0.093 174.932 174.900 -0.102 0.000 1.214 34 G CA -0.573 44.485 45.100 -0.070 0.000 0.839 34 G HN -0.000 nan 8.290 nan 0.000 0.559 35 V N 0.498 120.333 119.914 -0.132 0.000 3.209 35 V HA 0.032 4.152 4.120 -0.000 0.000 0.305 35 V C 1.253 177.260 176.094 -0.146 0.000 1.127 35 V CA 0.102 62.327 62.300 -0.124 0.000 1.235 35 V CB 0.645 32.391 31.823 -0.128 0.000 0.987 35 V HN 0.767 nan 8.190 nan 0.000 0.499 36 T N 3.424 117.918 114.554 -0.100 0.000 2.907 36 T HA 0.449 4.799 4.350 -0.000 0.000 0.298 36 T C 0.095 174.732 174.700 -0.106 0.000 1.017 36 T CA -0.115 61.931 62.100 -0.091 0.000 1.118 36 T CB 0.719 69.558 68.868 -0.049 0.000 0.948 36 T HN 1.046 nan 8.240 nan 0.000 0.531 37 S N 2.228 117.862 115.700 -0.110 0.000 2.536 37 S HA 0.790 5.260 4.470 -0.000 0.000 0.271 37 S C -1.056 173.497 174.600 -0.079 0.000 1.134 37 S CA -1.119 57.021 58.200 -0.101 0.000 0.897 37 S CB 1.160 64.270 63.200 -0.150 0.000 1.094 37 S HN 0.721 nan 8.310 nan 0.000 0.473 38 L N -1.098 120.092 121.223 -0.054 0.000 2.397 38 L HA 1.112 5.452 4.340 -0.000 0.000 0.251 38 L C -0.282 176.566 176.870 -0.035 0.000 1.064 38 L CA -0.770 54.033 54.840 -0.061 0.000 0.859 38 L CB 1.345 43.373 42.059 -0.052 0.000 1.468 38 L HN 1.069 nan 8.230 nan 0.000 0.411 39 G N 0.575 109.348 108.800 -0.045 0.000 2.753 39 G HA2 0.708 4.668 3.960 -0.000 0.000 0.295 39 G HA3 0.708 4.668 3.960 -0.000 0.000 0.295 39 G C -1.561 173.331 174.900 -0.013 0.000 1.437 39 G CA -0.528 44.567 45.100 -0.008 0.000 1.094 39 G HN 0.656 nan 8.290 nan 0.000 0.540 40 I N 0.901 121.485 120.570 0.023 0.000 2.569 40 I HA 0.487 4.657 4.170 -0.000 0.000 0.296 40 I C -0.143 176.038 176.117 0.107 0.000 1.028 40 I CA -0.985 60.349 61.300 0.056 0.000 1.082 40 I CB 2.720 40.776 38.000 0.094 0.000 1.264 40 I HN 0.341 nan 8.210 nan 0.000 0.429 41 K N 4.634 125.130 120.400 0.159 0.000 2.235 41 K HA 0.782 5.102 4.320 -0.000 0.000 0.266 41 K C -0.681 176.104 176.600 0.308 0.000 0.980 41 K CA -0.296 56.109 56.287 0.197 0.000 0.849 41 K CB 1.631 34.226 32.500 0.158 0.000 1.098 41 K HN 0.796 nan 8.250 nan 0.000 0.445 42 A N 1.940 124.874 122.820 0.191 0.000 2.378 42 A HA 0.305 4.625 4.320 -0.000 0.000 0.293 42 A C 1.036 178.689 177.584 0.115 0.000 1.250 42 A CA -0.058 52.061 52.037 0.137 0.000 0.915 42 A CB 0.358 19.398 19.000 0.068 0.000 1.402 42 A HN 0.877 nan 8.150 nan 0.000 0.502 43 T N -1.708 112.878 114.554 0.054 0.000 2.978 43 T HA -0.055 4.295 4.350 -0.000 0.000 0.262 43 T C 0.713 175.438 174.700 0.041 0.000 1.063 43 T CA 1.143 63.270 62.100 0.045 0.000 1.140 43 T CB -0.281 68.590 68.868 0.005 0.000 0.886 43 T HN 0.733 nan 8.240 nan 0.000 0.470 44 N N 1.418 120.131 118.700 0.023 0.000 2.338 44 N HA 0.431 5.171 4.740 -0.000 0.000 0.251 44 N C 0.290 175.798 175.510 -0.003 0.000 1.199 44 N CA -0.095 52.957 53.050 0.004 0.000 0.879 44 N CB 0.852 39.332 38.487 -0.012 0.000 1.159 44 N HN 0.628 nan 8.380 nan 0.000 0.514 45 G N -0.886 107.929 108.800 0.025 0.000 2.320 45 G HA2 0.452 4.412 3.960 -0.000 0.000 0.296 45 G HA3 0.452 4.412 3.960 -0.000 0.000 0.296 45 G C -2.296 172.637 174.900 0.055 0.000 1.306 45 G CA -0.456 44.657 45.100 0.020 0.000 0.836 45 G HN 0.072 nan 8.290 nan 0.000 0.517 46 V N -0.797 119.143 119.914 0.043 0.000 2.969 46 V HA 0.773 4.893 4.120 -0.000 0.000 0.304 46 V C -0.868 175.238 176.094 0.020 0.000 1.192 46 V CA -0.698 61.638 62.300 0.059 0.000 0.962 46 V CB 1.687 33.561 31.823 0.085 0.000 1.045 46 V HN 1.490 nan 8.190 nan 0.000 0.428 47 V N 5.909 125.837 119.914 0.024 0.000 2.789 47 V HA 0.801 4.920 4.120 -0.000 0.000 0.311 47 V C -1.125 174.970 176.094 0.002 0.000 1.073 47 V CA -0.489 61.807 62.300 -0.008 0.000 0.921 47 V CB 1.904 33.727 31.823 0.001 0.000 1.009 47 V HN 0.842 nan 8.190 nan 0.000 0.426 48 I N 4.132 124.691 120.570 -0.018 0.000 2.582 48 I HA 1.034 5.204 4.170 -0.000 0.000 0.292 48 I C -0.440 175.670 176.117 -0.012 0.000 1.066 48 I CA -0.712 60.588 61.300 0.001 0.000 1.053 48 I CB 1.797 39.815 38.000 0.029 0.000 1.241 48 I HN 0.888 nan 8.210 nan 0.000 0.421 49 A N 3.272 126.088 122.820 -0.007 0.000 2.602 49 A HA 0.961 5.281 4.320 -0.000 0.000 0.290 49 A C -0.657 176.917 177.584 -0.017 0.000 1.114 49 A CA -0.515 51.515 52.037 -0.012 0.000 0.683 49 A CB 2.124 21.119 19.000 -0.008 0.000 1.281 49 A HN 0.896 nan 8.150 nan 0.000 0.416 50 T N -0.972 113.568 114.554 -0.023 0.000 2.677 50 T HA 0.429 4.779 4.350 -0.000 0.000 0.305 50 T C -1.864 172.816 174.700 -0.033 0.000 1.569 50 T CA -0.250 61.826 62.100 -0.040 0.000 0.984 50 T CB 1.278 70.100 68.868 -0.076 0.000 1.629 50 T HN 0.919 nan 8.240 nan 0.000 0.494 51 E N 1.078 121.257 120.200 -0.036 0.000 2.214 51 E HA 0.418 4.768 4.350 -0.000 0.000 0.274 51 E C -0.916 175.667 176.600 -0.029 0.000 0.977 51 E CA -0.649 55.738 56.400 -0.021 0.000 0.827 51 E CB 0.991 30.698 29.700 0.011 0.000 1.130 51 E HN 0.391 nan 8.360 nan 0.000 0.394 52 K N 3.667 124.054 120.400 -0.021 0.000 2.244 52 K HA 0.106 4.426 4.320 -0.000 0.000 0.263 52 K C -0.499 176.101 176.600 -0.000 0.000 1.103 52 K CA -0.477 55.806 56.287 -0.007 0.000 0.966 52 K CB 0.595 33.091 32.500 -0.007 0.000 1.429 52 K HN 0.133 nan 8.250 nan 0.000 0.434 53 K N 1.987 122.387 120.400 -0.000 0.000 2.199 53 K HA 0.008 4.328 4.320 -0.000 0.000 0.226 53 K C -0.140 176.467 176.600 0.012 0.000 1.237 53 K CA 0.113 56.402 56.287 0.004 0.000 1.170 53 K CB -0.495 32.002 32.500 -0.004 0.000 1.418 53 K HN 0.198 nan 8.250 nan 0.000 0.255 54 S N 1.856 117.564 115.700 0.013 0.000 2.714 54 S HA -0.033 4.437 4.470 -0.000 0.000 0.318 54 S C 0.431 175.040 174.600 0.015 0.000 1.219 54 S CA -0.100 58.109 58.200 0.015 0.000 1.175 54 S CB -0.045 63.162 63.200 0.012 0.000 0.961 54 S HN 0.582 nan 8.310 nan 0.000 0.518 55 S N 3.599 119.309 115.700 0.018 0.000 2.803 55 S HA 0.193 4.663 4.470 -0.000 0.000 0.226 55 S C 0.313 174.921 174.600 0.014 0.000 0.962 55 S CA 0.121 58.331 58.200 0.017 0.000 0.968 55 S CB -0.434 62.779 63.200 0.021 0.000 0.786 55 S HN 0.734 nan 8.310 nan 0.000 0.527 56 S N 0.522 116.230 115.700 0.013 0.000 2.751 56 S HA 0.178 4.648 4.470 -0.000 0.000 0.289 56 S C -2.765 171.842 174.600 0.011 0.000 0.965 56 S CA -0.790 57.417 58.200 0.011 0.000 0.855 56 S CB 0.713 63.920 63.200 0.011 0.000 1.068 56 S HN -0.018 nan 8.310 nan 0.000 0.462 57 P HA 0.182 nan 4.420 nan 0.000 0.241 57 P C 1.365 178.671 177.300 0.009 0.000 1.191 57 P CA 0.208 63.313 63.100 0.009 0.000 0.771 57 P CB 0.107 31.812 31.700 0.008 0.000 0.929 58 L N -0.703 120.526 121.223 0.009 0.000 2.240 58 L HA 0.104 4.444 4.340 -0.000 0.000 0.211 58 L C 1.457 178.333 176.870 0.010 0.000 1.106 58 L CA 0.118 54.963 54.840 0.009 0.000 0.793 58 L CB -0.569 41.495 42.059 0.008 0.000 0.927 58 L HN -0.071 nan 8.230 nan 0.000 0.446 59 A N 0.462 123.289 122.820 0.012 0.000 2.425 59 A HA 0.323 4.643 4.320 -0.000 0.000 0.242 59 A C 0.080 177.672 177.584 0.013 0.000 1.077 59 A CA -0.077 51.968 52.037 0.014 0.000 0.781 59 A CB 0.202 19.212 19.000 0.017 0.000 1.020 59 A HN 0.204 nan 8.150 nan 0.000 0.494 60 M N 2.873 122.482 119.600 0.015 0.000 2.055 60 M HA 0.133 4.613 4.480 -0.000 0.000 0.347 60 M C 1.368 177.679 176.300 0.017 0.000 1.123 60 M CA -0.224 55.084 55.300 0.014 0.000 1.035 60 M CB 1.371 33.979 32.600 0.013 0.000 1.484 60 M HN 0.983 nan 8.290 nan 0.000 0.428 61 S N 2.143 117.852 115.700 0.015 0.000 2.372 61 S HA -0.240 4.230 4.470 -0.000 0.000 0.227 61 S C 1.299 175.912 174.600 0.022 0.000 1.044 61 S CA 2.008 60.219 58.200 0.017 0.000 1.050 61 S CB -0.452 62.753 63.200 0.009 0.000 0.901 61 S HN 0.758 nan 8.310 nan 0.000 0.447 62 E N 2.053 122.264 120.200 0.019 0.000 2.130 62 E HA -0.100 4.249 4.350 -0.000 0.000 0.196 62 E C 1.916 178.534 176.600 0.028 0.000 0.998 62 E CA 1.411 57.825 56.400 0.022 0.000 0.806 62 E CB -1.254 28.456 29.700 0.017 0.000 0.738 62 E HN 0.862 nan 8.360 nan 0.000 0.459 63 T N -0.724 113.846 114.554 0.026 0.000 3.609 63 T HA 0.227 4.577 4.350 -0.000 0.000 0.245 63 T C 0.179 174.901 174.700 0.036 0.000 0.980 63 T CA -0.110 62.006 62.100 0.027 0.000 0.940 63 T CB -0.669 68.212 68.868 0.022 0.000 1.105 63 T HN 0.095 nan 8.240 nan 0.000 0.627 64 L N 0.423 121.674 121.223 0.047 0.000 2.737 64 L HA 0.350 4.690 4.340 -0.000 0.000 0.261 64 L C -1.136 175.784 176.870 0.085 0.000 0.949 64 L CA -0.359 54.520 54.840 0.065 0.000 0.952 64 L CB 1.911 44.011 42.059 0.068 0.000 1.337 64 L HN 0.116 nan 8.230 nan 0.000 0.430 65 S N 3.444 119.204 115.700 0.100 0.000 2.420 65 S HA 0.314 4.784 4.470 -0.000 0.000 0.313 65 S C 0.715 175.438 174.600 0.206 0.000 1.079 65 S CA -0.613 57.664 58.200 0.130 0.000 1.104 65 S CB 1.587 64.854 63.200 0.112 0.000 0.969 65 S HN 0.578 nan 8.310 nan 0.000 0.471 66 K N 1.543 122.073 120.400 0.217 0.000 2.314 66 K HA 0.127 4.447 4.320 -0.000 0.000 0.198 66 K C 0.014 176.805 176.600 0.318 0.000 1.045 66 K CA 0.519 56.989 56.287 0.305 0.000 0.988 66 K CB 0.331 32.986 32.500 0.257 0.000 0.783 66 K HN 0.348 nan 8.250 nan 0.000 0.484 67 V N 1.717 121.787 119.914 0.260 0.000 2.370 67 V HA 0.177 4.297 4.120 -0.000 0.000 0.279 67 V C -0.422 175.861 176.094 0.315 0.000 1.029 67 V CA -0.452 62.018 62.300 0.284 0.000 0.870 67 V CB 1.534 33.477 31.823 0.201 0.000 0.984 67 V HN 0.016 nan 8.190 nan 0.000 0.451 68 S N 5.004 120.897 115.700 0.322 0.000 2.513 68 S HA 0.617 5.087 4.470 -0.000 0.000 0.299 68 S C -0.573 174.040 174.600 0.021 0.000 1.087 68 S CA -0.536 57.749 58.200 0.143 0.000 1.012 68 S CB 1.876 65.083 63.200 0.013 0.000 1.044 68 S HN 0.705 nan 8.310 nan 0.000 0.485 69 L N 4.515 125.552 121.223 -0.310 0.000 2.290 69 L HA 0.399 4.738 4.340 -0.000 0.000 0.284 69 L C 0.174 176.816 176.870 -0.379 0.000 1.078 69 L CA -0.352 54.028 54.840 -0.767 0.000 0.815 69 L CB 0.153 41.550 42.059 -1.103 0.000 1.162 69 L HN 0.762 nan 8.230 nan 0.000 0.435 70 L N 3.440 124.494 121.223 -0.281 0.000 2.200 70 L HA 0.166 4.506 4.340 -0.000 0.000 0.200 70 L C 1.025 177.767 176.870 -0.213 0.000 1.072 70 L CA 0.861 55.588 54.840 -0.188 0.000 0.787 70 L CB -0.179 41.808 42.059 -0.120 0.000 0.957 70 L HN 0.802 nan 8.230 nan 0.000 0.459 71 T N -4.743 109.639 114.554 -0.287 0.000 2.804 71 T HA 0.358 4.708 4.350 -0.000 0.000 0.290 71 T C -2.419 172.009 174.700 -0.454 0.000 1.099 71 T CA -1.587 60.232 62.100 -0.468 0.000 1.011 71 T CB 1.667 70.219 68.868 -0.527 0.000 1.291 71 T HN -0.230 nan 8.240 nan 0.000 0.523 72 P HA 0.196 nan 4.420 nan 0.000 0.239 72 P C -0.227 177.021 177.300 -0.086 0.000 1.184 72 P CA 0.680 63.620 63.100 -0.268 0.000 0.760 72 P CB -0.014 31.569 31.700 -0.194 0.000 0.884 73 D N -0.877 119.475 120.400 -0.079 0.000 2.562 73 D HA 0.287 4.927 4.640 -0.000 0.000 0.246 73 D C 0.425 176.791 176.300 0.111 0.000 1.347 73 D CA 0.061 54.108 54.000 0.078 0.000 0.800 73 D CB 1.053 41.919 40.800 0.111 0.000 1.111 73 D HN 0.237 nan 8.370 nan 0.000 0.508 74 I N 0.298 120.900 120.570 0.054 0.000 2.619 74 I HA 0.588 4.758 4.170 -0.000 0.000 0.292 74 I C 0.039 176.241 176.117 0.141 0.000 1.100 74 I CA -0.936 60.420 61.300 0.095 0.000 1.043 74 I CB 2.647 40.642 38.000 -0.007 0.000 1.239 74 I HN -0.155 nan 8.210 nan 0.000 0.420 75 G N 3.212 112.185 108.800 0.289 0.000 2.658 75 G HA2 0.897 4.857 3.960 -0.000 0.000 0.292 75 G HA3 0.897 4.857 3.960 -0.000 0.000 0.292 75 G C -1.869 173.180 174.900 0.248 0.000 1.320 75 G CA -0.693 44.643 45.100 0.395 0.000 0.933 75 G HN 0.811 nan 8.290 nan 0.000 0.476 76 A N -0.773 122.204 122.820 0.262 0.000 2.549 76 A HA 0.850 5.170 4.320 -0.000 0.000 0.297 76 A C -1.430 176.352 177.584 0.330 0.000 1.061 76 A CA -0.636 51.553 52.037 0.252 0.000 0.690 76 A CB 2.000 21.130 19.000 0.216 0.000 1.287 76 A HN 1.832 nan 8.150 nan 0.000 0.402 77 V N 1.809 121.884 119.914 0.267 0.000 3.130 77 V HA 0.917 5.037 4.120 -0.000 0.000 0.310 77 V C -1.461 174.723 176.094 0.150 0.000 1.158 77 V CA -0.435 61.982 62.300 0.197 0.000 1.029 77 V CB 2.383 34.269 31.823 0.105 0.000 1.057 77 V HN 1.651 nan 8.190 nan 0.000 0.436 78 Y N 0.774 120.876 120.300 -0.330 0.000 2.974 78 Y HA 0.909 5.459 4.550 -0.000 0.000 0.310 78 Y C -0.879 174.898 175.900 -0.205 0.000 1.526 78 Y CA -1.637 56.288 58.100 -0.291 0.000 1.087 78 Y CB 1.344 39.471 38.460 -0.555 0.000 1.404 78 Y HN 0.479 nan 8.280 nan 0.000 0.491 79 S N -0.185 115.266 115.700 -0.414 0.000 2.605 79 S HA 0.672 5.141 4.470 -0.000 0.000 0.279 79 S C -0.316 174.211 174.600 -0.121 0.000 1.166 79 S CA -0.204 57.738 58.200 -0.431 0.000 0.975 79 S CB 1.002 64.063 63.200 -0.231 0.000 1.111 79 S HN 1.801 nan 8.310 nan 0.000 0.465 80 G N 2.647 111.394 108.800 -0.089 0.000 2.217 80 G HA2 0.069 4.029 3.960 -0.000 0.000 0.126 80 G HA3 0.069 4.029 3.960 -0.000 0.000 0.126 80 G C -1.467 173.534 174.900 0.169 0.000 1.293 80 G CA -0.869 44.280 45.100 0.081 0.000 1.219 80 G HN 0.602 nan 8.290 nan 0.000 0.477 81 M N 2.695 122.431 119.600 0.227 0.000 2.201 81 M HA 0.407 4.887 4.480 -0.000 0.000 0.345 81 M C 1.705 178.179 176.300 0.290 0.000 1.352 81 M CA 0.405 55.837 55.300 0.221 0.000 1.218 81 M CB 1.029 33.726 32.600 0.162 0.000 1.512 81 M HN 0.849 nan 8.290 nan 0.000 0.447 82 G N 3.861 112.871 108.800 0.349 0.000 2.624 82 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.221 82 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.221 82 G C -1.056 173.916 174.900 0.120 0.000 1.169 82 G CA 1.076 46.321 45.100 0.241 0.000 0.771 82 G HN 0.495 nan 8.290 nan 0.000 0.598 83 P HA -0.041 nan 4.420 nan 0.000 0.215 83 P C 1.187 178.553 177.300 0.111 0.000 1.157 83 P CA 1.570 64.722 63.100 0.086 0.000 0.874 83 P CB -0.073 31.671 31.700 0.074 0.000 0.790 84 D N -2.242 118.262 120.400 0.173 0.000 2.158 84 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 84 D C 1.778 178.217 176.300 0.233 0.000 0.995 84 D CA 1.129 55.311 54.000 0.304 0.000 0.846 84 D CB -0.887 40.144 40.800 0.385 0.000 0.941 84 D HN 0.227 nan 8.370 nan 0.000 0.456 85 Y N 1.247 121.508 120.300 -0.065 0.000 2.109 85 Y HA -0.133 4.417 4.550 -0.000 0.000 0.285 85 Y C 2.421 178.185 175.900 -0.227 0.000 1.131 85 Y CA 1.711 59.651 58.100 -0.267 0.000 1.121 85 Y CB -0.356 37.650 38.460 -0.757 0.000 0.987 85 Y HN -0.234 nan 8.280 nan 0.000 0.495 86 R N 0.194 120.554 120.500 -0.233 0.000 2.134 86 R HA -0.227 4.113 4.340 -0.000 0.000 0.248 86 R C 2.278 178.434 176.300 -0.240 0.000 1.143 86 R CA 2.904 58.830 56.100 -0.290 0.000 0.957 86 R CB -0.866 29.377 30.300 -0.095 0.000 0.867 86 R HN 0.511 nan 8.270 nan 0.000 0.441 87 V N -1.393 118.458 119.914 -0.105 0.000 2.626 87 V HA -0.140 3.980 4.120 -0.000 0.000 0.252 87 V C 2.090 178.111 176.094 -0.122 0.000 1.067 87 V CA 1.568 63.832 62.300 -0.060 0.000 1.081 87 V CB -0.530 31.326 31.823 0.055 0.000 0.686 87 V HN 0.287 nan 8.190 nan 0.000 0.468 88 L N -0.270 120.825 121.223 -0.214 0.000 2.201 88 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 88 L C 2.608 179.289 176.870 -0.315 0.000 1.105 88 L CA 1.194 55.844 54.840 -0.316 0.000 0.775 88 L CB -0.260 41.544 42.059 -0.424 0.000 0.913 88 L HN 0.287 nan 8.230 nan 0.000 0.440 89 V N -0.584 119.081 119.914 -0.416 0.000 2.307 89 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 89 V C 2.076 178.024 176.094 -0.244 0.000 1.045 89 V CA 1.692 63.760 62.300 -0.388 0.000 1.024 89 V CB -0.505 31.003 31.823 -0.526 0.000 0.651 89 V HN 0.396 nan 8.190 nan 0.000 0.449 90 D N 0.608 120.881 120.400 -0.211 0.000 2.137 90 D HA -0.206 4.434 4.640 -0.000 0.000 0.189 90 D C 2.195 178.421 176.300 -0.124 0.000 0.998 90 D CA 1.683 55.596 54.000 -0.146 0.000 0.839 90 D CB -0.343 40.389 40.800 -0.112 0.000 0.962 90 D HN 0.425 nan 8.370 nan 0.000 0.446 91 K N 0.502 120.835 120.400 -0.112 0.000 2.020 91 K HA -0.102 4.218 4.320 -0.000 0.000 0.212 91 K C 2.391 178.935 176.600 -0.094 0.000 1.050 91 K CA 1.425 57.660 56.287 -0.087 0.000 0.929 91 K CB -0.305 32.149 32.500 -0.077 0.000 0.714 91 K HN -0.035 nan 8.250 nan 0.000 0.443 92 S N 0.798 116.421 115.700 -0.129 0.000 2.387 92 S HA -0.150 4.320 4.470 -0.000 0.000 0.230 92 S C 1.892 176.445 174.600 -0.079 0.000 1.035 92 S CA 1.288 59.418 58.200 -0.116 0.000 1.014 92 S CB -0.175 62.935 63.200 -0.151 0.000 0.836 92 S HN 0.275 nan 8.310 nan 0.000 0.466 93 R N 0.812 121.256 120.500 -0.094 0.000 2.090 93 R HA 0.039 4.379 4.340 -0.000 0.000 0.228 93 R C 2.451 178.730 176.300 -0.035 0.000 1.110 93 R CA 1.079 57.139 56.100 -0.066 0.000 0.973 93 R CB -0.123 30.107 30.300 -0.116 0.000 0.869 93 R HN 0.302 nan 8.270 nan 0.000 0.440 94 K N 0.511 120.872 120.400 -0.065 0.000 2.001 94 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 94 K C 1.951 178.576 176.600 0.041 0.000 1.048 94 K CA 1.111 57.364 56.287 -0.055 0.000 0.932 94 K CB -0.205 32.259 32.500 -0.059 0.000 0.715 94 K HN 0.001 nan 8.250 nan 0.000 0.437 95 V N 1.375 121.305 119.914 0.027 0.000 2.453 95 V HA -0.245 3.875 4.120 -0.000 0.000 0.252 95 V C 2.102 178.260 176.094 0.106 0.000 1.068 95 V CA 2.090 64.419 62.300 0.048 0.000 1.070 95 V CB -0.480 31.344 31.823 0.001 0.000 0.664 95 V HN 0.502 nan 8.190 nan 0.000 0.461 96 A N -1.758 121.143 122.820 0.135 0.000 2.070 96 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 96 A C 1.823 179.561 177.584 0.257 0.000 1.159 96 A CA 2.034 54.179 52.037 0.180 0.000 0.656 96 A CB -0.569 18.544 19.000 0.189 0.000 0.800 96 A HN 0.763 nan 8.150 nan 0.000 0.453 97 H N -0.976 118.155 119.070 0.102 0.000 2.315 97 H HA 0.008 4.564 4.556 -0.000 0.000 0.318 97 H C 2.681 178.044 175.328 0.057 0.000 1.068 97 H CA 2.067 58.165 56.048 0.083 0.000 1.465 97 H CB -0.792 29.001 29.762 0.052 0.000 1.475 97 H HN 0.519 nan 8.280 nan 0.000 0.597 98 T N -1.696 112.968 114.554 0.182 0.000 2.737 98 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 98 T C 1.858 176.601 174.700 0.071 0.000 1.040 98 T CA 1.867 64.021 62.100 0.089 0.000 1.142 98 T CB -0.549 68.352 68.868 0.055 0.000 0.861 98 T HN 0.104 nan 8.240 nan 0.000 0.456 99 S N -0.634 115.133 115.700 0.113 0.000 2.572 99 S HA 0.414 4.884 4.470 -0.000 0.000 0.228 99 S C 0.097 174.857 174.600 0.266 0.000 0.963 99 S CA -0.622 57.660 58.200 0.135 0.000 0.939 99 S CB -0.064 63.211 63.200 0.124 0.000 0.804 99 S HN 0.682 nan 8.310 nan 0.000 0.480 100 Y N 0.474 120.809 120.300 0.059 0.000 3.307 100 Y HA 0.329 4.879 4.550 -0.000 0.000 0.183 100 Y C 0.753 176.680 175.900 0.045 0.000 0.998 100 Y CA -0.192 57.983 58.100 0.124 0.000 1.715 100 Y CB 0.215 38.737 38.460 0.103 0.000 1.432 100 Y HN -0.128 nan 8.280 nan 0.000 0.339 101 K N 3.043 123.501 120.400 0.097 0.000 3.354 101 K HA 0.044 4.364 4.320 -0.000 0.000 0.295 101 K C 0.840 177.346 176.600 -0.156 0.000 0.831 101 K CA 0.669 56.869 56.287 -0.144 0.000 1.056 101 K CB -0.983 31.227 32.500 -0.483 0.000 1.090 101 K HN 0.531 nan 8.250 nan 0.000 0.410 102 I N -0.423 119.979 120.570 -0.279 0.000 2.911 102 I HA -0.455 3.715 4.170 -0.000 0.000 0.236 102 I C 0.599 176.305 176.117 -0.686 0.000 0.794 102 I CA 1.830 62.822 61.300 -0.512 0.000 1.292 102 I CB -0.759 36.803 38.000 -0.729 0.000 0.999 102 I HN 0.473 nan 8.210 nan 0.000 0.402 103 Y N -0.565 119.559 120.300 -0.294 0.000 2.500 103 Y HA 0.382 4.932 4.550 -0.000 0.000 0.246 103 Y C 1.727 177.504 175.900 -0.204 0.000 1.146 103 Y CA 0.433 58.356 58.100 -0.296 0.000 1.230 103 Y CB 0.640 38.797 38.460 -0.504 0.000 1.214 103 Y HN 0.205 nan 8.280 nan 0.000 0.526 104 G N 1.113 109.856 108.800 -0.095 0.000 2.175 104 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.265 104 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.265 104 G C 0.025 174.857 174.900 -0.114 0.000 0.979 104 G CA 0.705 45.742 45.100 -0.106 0.000 0.663 104 G HN 0.486 nan 8.290 nan 0.000 0.533 105 E N -1.026 119.130 120.200 -0.073 0.000 2.383 105 E HA 0.610 4.960 4.350 -0.000 0.000 0.275 105 E C -0.897 175.727 176.600 0.040 0.000 0.918 105 E CA -1.456 54.915 56.400 -0.048 0.000 0.764 105 E CB 1.154 30.898 29.700 0.073 0.000 1.252 105 E HN 0.087 nan 8.360 nan 0.000 0.449 106 Y N 1.491 121.857 120.300 0.111 0.000 2.480 106 Y HA 0.143 4.693 4.550 -0.000 0.000 0.338 106 Y C -1.657 174.263 175.900 0.033 0.000 1.220 106 Y CA -1.381 56.758 58.100 0.066 0.000 1.430 106 Y CB 0.147 38.605 38.460 -0.004 0.000 1.311 106 Y HN 0.362 nan 8.280 nan 0.000 0.575 107 P HA 0.080 nan 4.420 nan 0.000 0.272 107 P C -2.663 174.387 177.300 -0.417 0.000 1.223 107 P CA -1.354 61.219 63.100 -0.878 0.000 0.784 107 P CB 0.602 31.800 31.700 -0.836 0.000 0.923 108 P HA 0.067 nan 4.420 nan 0.000 0.282 108 P C 0.870 178.036 177.300 -0.223 0.000 1.249 108 P CA -0.069 62.899 63.100 -0.220 0.000 0.806 108 P CB 0.467 32.062 31.700 -0.175 0.000 0.984 109 T N 2.600 117.072 114.554 -0.137 0.000 2.564 109 T HA -0.274 4.076 4.350 -0.000 0.000 0.264 109 T C 1.654 176.150 174.700 -0.340 0.000 1.100 109 T CA 2.753 64.760 62.100 -0.155 0.000 1.171 109 T CB -0.843 68.023 68.868 -0.004 0.000 0.863 109 T HN 0.640 nan 8.240 nan 0.000 0.430 110 K N 1.430 121.616 120.400 -0.357 0.000 2.152 110 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 110 K C 2.288 178.638 176.600 -0.417 0.000 1.048 110 K CA 1.431 57.403 56.287 -0.525 0.000 0.933 110 K CB -0.517 31.866 32.500 -0.195 0.000 0.721 110 K HN 0.324 nan 8.250 nan 0.000 0.447 111 L N 0.347 121.379 121.223 -0.318 0.000 2.095 111 L HA -0.070 4.270 4.340 -0.000 0.000 0.204 111 L C 2.489 179.173 176.870 -0.312 0.000 1.080 111 L CA 0.241 54.908 54.840 -0.289 0.000 0.759 111 L CB -0.367 41.511 42.059 -0.301 0.000 0.914 111 L HN 0.193 nan 8.230 nan 0.000 0.439 112 L N -0.315 120.714 121.223 -0.324 0.000 2.017 112 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 112 L C 2.373 179.062 176.870 -0.300 0.000 1.073 112 L CA 1.714 56.395 54.840 -0.265 0.000 0.745 112 L CB -0.551 41.376 42.059 -0.221 0.000 0.894 112 L HN -0.081 nan 8.230 nan 0.000 0.432 113 V N -0.908 118.764 119.914 -0.403 0.000 2.287 113 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 113 V C 2.807 178.523 176.094 -0.630 0.000 1.053 113 V CA 1.917 63.911 62.300 -0.509 0.000 1.027 113 V CB -0.818 30.565 31.823 -0.733 0.000 0.646 113 V HN 0.666 nan 8.190 nan 0.000 0.447 114 S N -0.991 114.309 115.700 -0.666 0.000 2.383 114 S HA -0.231 4.239 4.470 -0.000 0.000 0.229 114 S C 1.989 176.388 174.600 -0.335 0.000 1.030 114 S CA 1.693 59.537 58.200 -0.594 0.000 1.002 114 S CB -0.233 62.760 63.200 -0.344 0.000 0.829 114 S HN 0.637 nan 8.310 nan 0.000 0.467 115 E N 0.686 120.731 120.200 -0.258 0.000 2.028 115 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 115 E C 2.366 178.868 176.600 -0.163 0.000 0.984 115 E CA 1.226 57.531 56.400 -0.159 0.000 0.800 115 E CB -0.914 28.716 29.700 -0.116 0.000 0.758 115 E HN 0.454 nan 8.360 nan 0.000 0.448 116 V N 2.199 121.993 119.914 -0.201 0.000 2.282 116 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 116 V C 2.548 178.535 176.094 -0.179 0.000 1.057 116 V CA 2.160 64.345 62.300 -0.191 0.000 1.032 116 V CB -1.189 30.514 31.823 -0.200 0.000 0.645 116 V HN 0.258 nan 8.190 nan 0.000 0.447 117 A N -0.319 122.372 122.820 -0.216 0.000 1.917 117 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 117 A C 2.384 179.933 177.584 -0.059 0.000 1.182 117 A CA 2.411 54.364 52.037 -0.139 0.000 0.633 117 A CB -0.606 18.270 19.000 -0.207 0.000 0.819 117 A HN 0.544 nan 8.150 nan 0.000 0.448 118 K N -0.340 120.018 120.400 -0.071 0.000 2.103 118 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 118 K C 1.836 178.438 176.600 0.004 0.000 1.048 118 K CA 1.583 57.860 56.287 -0.016 0.000 0.930 118 K CB -0.323 32.164 32.500 -0.022 0.000 0.716 118 K HN 0.580 nan 8.250 nan 0.000 0.444 119 I N 0.769 121.327 120.570 -0.020 0.000 2.142 119 I HA -0.323 3.847 4.170 -0.000 0.000 0.240 119 I C 2.501 178.677 176.117 0.099 0.000 1.078 119 I CA 1.296 62.609 61.300 0.022 0.000 1.343 119 I CB -0.270 37.709 38.000 -0.034 0.000 1.046 119 I HN 0.212 nan 8.210 nan 0.000 0.405 120 M N -0.092 119.529 119.600 0.036 0.000 2.106 120 M HA -0.272 4.208 4.480 -0.000 0.000 0.259 120 M C 2.443 178.841 176.300 0.163 0.000 1.068 120 M CA 1.750 57.136 55.300 0.144 0.000 1.100 120 M CB -0.659 31.956 32.600 0.026 0.000 1.351 120 M HN 0.312 nan 8.290 nan 0.000 0.404 121 Q N 1.242 121.099 119.800 0.095 0.000 2.061 121 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 121 Q C 1.594 177.640 176.000 0.078 0.000 0.984 121 Q CA 1.880 57.732 55.803 0.082 0.000 0.846 121 Q CB -0.245 28.533 28.738 0.067 0.000 0.902 121 Q HN 0.613 nan 8.270 nan 0.000 0.421 122 E N -0.061 120.188 120.200 0.081 0.000 2.160 122 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 122 E C 1.714 178.349 176.600 0.059 0.000 0.991 122 E CA 0.975 57.414 56.400 0.066 0.000 0.810 122 E CB -0.147 29.591 29.700 0.063 0.000 0.742 122 E HN 0.436 nan 8.360 nan 0.000 0.466 123 A N 0.685 123.562 122.820 0.095 0.000 2.209 123 A HA -0.059 4.261 4.320 -0.000 0.000 0.212 123 A C 2.030 179.618 177.584 0.006 0.000 1.158 123 A CA 1.013 53.068 52.037 0.031 0.000 0.742 123 A CB -0.176 18.847 19.000 0.038 0.000 0.790 123 A HN 0.086 nan 8.150 nan 0.000 0.472 124 T N -1.628 112.943 114.554 0.028 0.000 3.044 124 T HA 0.108 4.458 4.350 -0.000 0.000 0.250 124 T C 1.617 176.301 174.700 -0.025 0.000 1.081 124 T CA 1.083 63.181 62.100 -0.004 0.000 1.040 124 T CB 0.216 69.092 68.868 0.013 0.000 0.962 124 T HN 0.645 nan 8.240 nan 0.000 0.506 125 Q N -0.286 119.513 119.800 -0.001 0.000 2.360 125 Q HA 0.258 4.597 4.340 -0.000 0.000 0.261 125 Q C 0.130 176.139 176.000 0.015 0.000 0.802 125 Q CA -0.034 55.770 55.803 0.002 0.000 0.983 125 Q CB 0.814 29.564 28.738 0.020 0.000 1.211 125 Q HN 0.216 nan 8.270 nan 0.000 0.523 126 S N 0.835 116.542 115.700 0.012 0.000 2.559 126 S HA 0.225 4.695 4.470 -0.000 0.000 0.282 126 S C 0.399 174.999 174.600 -0.001 0.000 1.336 126 S CA 0.270 58.474 58.200 0.006 0.000 1.037 126 S CB 0.728 63.926 63.200 -0.002 0.000 0.853 126 S HN 0.424 nan 8.310 nan 0.000 0.523 127 G N -0.009 108.784 108.800 -0.011 0.000 2.483 127 G HA2 0.440 4.400 3.960 -0.000 0.000 0.248 127 G HA3 0.440 4.400 3.960 -0.000 0.000 0.248 127 G C 1.084 175.939 174.900 -0.075 0.000 1.248 127 G CA -0.151 44.927 45.100 -0.037 0.000 0.838 127 G HN 1.505 nan 8.290 nan 0.000 0.566 128 G N -1.025 107.715 108.800 -0.100 0.000 2.166 128 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.260 128 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.260 128 G C 0.405 175.223 174.900 -0.136 0.000 0.986 128 G CA 1.204 46.230 45.100 -0.123 0.000 0.683 128 G HN 1.984 nan 8.290 nan 0.000 0.527 129 V N -3.318 116.538 119.914 -0.097 0.000 3.155 129 V HA 0.983 5.103 4.120 -0.000 0.000 0.313 129 V C 0.032 176.062 176.094 -0.107 0.000 1.162 129 V CA -0.928 61.296 62.300 -0.127 0.000 1.048 129 V CB 1.809 33.549 31.823 -0.139 0.000 1.092 129 V HN 0.897 nan 8.190 nan 0.000 0.447 130 R N 0.406 120.821 120.500 -0.142 0.000 2.637 130 R HA 0.754 5.094 4.340 -0.000 0.000 0.291 130 R C -2.971 173.239 176.300 -0.151 0.000 0.963 130 R CA -1.744 54.291 56.100 -0.109 0.000 0.901 130 R CB 1.509 31.754 30.300 -0.092 0.000 1.160 130 R HN 0.500 nan 8.270 nan 0.000 0.457 131 P HA -0.062 nan 4.420 nan 0.000 0.271 131 P C -0.938 176.325 177.300 -0.062 0.000 1.233 131 P CA 0.124 63.205 63.100 -0.032 0.000 0.795 131 P CB 0.293 32.014 31.700 0.033 0.000 0.936 132 F N -0.230 119.740 119.950 0.033 0.000 2.399 132 F HA 0.331 4.858 4.527 -0.000 0.000 0.342 132 F C 1.698 177.537 175.800 0.065 0.000 1.106 132 F CA 0.431 58.458 58.000 0.046 0.000 1.196 132 F CB 0.381 39.411 39.000 0.050 0.000 1.163 132 F HN 0.246 nan 8.300 nan 0.000 0.547 133 G N 2.833 111.782 108.800 0.248 0.000 3.741 133 G HA2 0.453 4.413 3.960 -0.000 0.000 0.263 133 G HA3 0.453 4.413 3.960 -0.000 0.000 0.263 133 G C -0.748 174.281 174.900 0.215 0.000 1.175 133 G CA -0.065 45.148 45.100 0.189 0.000 1.642 133 G HN 0.544 nan 8.290 nan 0.000 0.644 134 V N -3.709 116.350 119.914 0.243 0.000 3.181 134 V HA 0.919 5.039 4.120 -0.000 0.000 0.308 134 V C -0.563 175.638 176.094 0.178 0.000 1.214 134 V CA -1.141 61.296 62.300 0.227 0.000 1.053 134 V CB 1.903 33.893 31.823 0.279 0.000 1.069 134 V HN 0.018 nan 8.190 nan 0.000 0.441 135 S N 0.992 116.790 115.700 0.164 0.000 2.548 135 S HA 0.882 5.352 4.470 -0.000 0.000 0.276 135 S C -0.976 173.713 174.600 0.148 0.000 1.129 135 S CA -0.638 57.645 58.200 0.139 0.000 0.931 135 S CB 1.233 64.503 63.200 0.116 0.000 1.068 135 S HN 0.830 nan 8.310 nan 0.000 0.480 136 L N 2.743 124.053 121.223 0.145 0.000 2.333 136 L HA 0.718 5.058 4.340 -0.000 0.000 0.263 136 L C -1.185 175.777 176.870 0.152 0.000 1.014 136 L CA -1.044 53.895 54.840 0.165 0.000 0.820 136 L CB 1.354 43.524 42.059 0.186 0.000 1.352 136 L HN 0.360 nan 8.230 nan 0.000 0.421 137 L N 2.928 124.241 121.223 0.150 0.000 2.319 137 L HA 0.577 4.917 4.340 -0.000 0.000 0.281 137 L C -0.907 176.066 176.870 0.172 0.000 1.005 137 L CA -0.308 54.623 54.840 0.152 0.000 0.828 137 L CB 1.999 44.114 42.059 0.093 0.000 1.227 137 L HN 0.488 nan 8.230 nan 0.000 0.415 138 I N 3.010 123.698 120.570 0.197 0.000 2.378 138 I HA 0.603 4.773 4.170 -0.000 0.000 0.291 138 I C 0.044 176.291 176.117 0.216 0.000 0.992 138 I CA -0.205 61.201 61.300 0.178 0.000 1.154 138 I CB 1.991 40.059 38.000 0.114 0.000 1.315 138 I HN 0.627 nan 8.210 nan 0.000 0.448 139 A N 4.591 127.525 122.820 0.189 0.000 2.355 139 A HA 0.970 5.290 4.320 -0.000 0.000 0.317 139 A C -0.211 177.484 177.584 0.184 0.000 1.094 139 A CA -0.360 51.791 52.037 0.190 0.000 0.764 139 A CB 1.472 20.560 19.000 0.147 0.000 1.230 139 A HN 0.835 nan 8.150 nan 0.000 0.448 140 G N 0.327 109.241 108.800 0.190 0.000 2.682 140 G HA2 0.620 4.580 3.960 -0.000 0.000 0.303 140 G HA3 0.620 4.580 3.960 -0.000 0.000 0.303 140 G C -1.579 173.457 174.900 0.227 0.000 1.341 140 G CA -0.324 44.885 45.100 0.182 0.000 0.784 140 G HN 1.138 nan 8.290 nan 0.000 0.497 141 H N -0.161 118.962 119.070 0.089 0.000 3.046 141 H HA 0.557 5.113 4.556 -0.000 0.000 0.363 141 H C -1.986 173.389 175.328 0.078 0.000 1.203 141 H CA -0.202 55.898 56.048 0.085 0.000 1.169 141 H CB 2.665 32.473 29.762 0.076 0.000 1.851 141 H HN 0.772 nan 8.280 nan 0.000 0.546 142 D N 1.448 121.449 120.400 -0.665 0.000 2.837 142 D HA 0.075 4.715 4.640 -0.000 0.000 0.220 142 D C 0.656 176.687 176.300 -0.449 0.000 1.236 142 D CA -0.763 53.024 54.000 -0.355 0.000 0.838 142 D CB 1.746 42.490 40.800 -0.093 0.000 1.647 142 D HN 0.569 nan 8.370 nan 0.000 0.486 143 E N 0.603 120.715 120.200 -0.146 0.000 2.197 143 E HA -0.280 4.070 4.350 -0.000 0.000 0.205 143 E C 0.396 176.878 176.600 -0.197 0.000 1.029 143 E CA 1.681 58.023 56.400 -0.097 0.000 0.828 143 E CB -0.065 29.648 29.700 0.022 0.000 0.737 143 E HN 0.589 nan 8.360 nan 0.000 0.464 144 F N -0.682 119.214 119.950 -0.090 0.000 2.746 144 F HA 0.218 4.745 4.527 -0.000 0.000 0.297 144 F C 1.710 177.485 175.800 -0.042 0.000 1.113 144 F CA 0.155 58.126 58.000 -0.048 0.000 1.367 144 F CB 0.381 39.363 39.000 -0.030 0.000 1.111 144 F HN 0.007 nan 8.300 nan 0.000 0.590 145 N N -0.893 117.847 118.700 0.067 0.000 2.166 145 N HA 0.183 4.923 4.740 -0.000 0.000 0.213 145 N C 1.685 177.215 175.510 0.033 0.000 1.222 145 N CA 0.895 53.980 53.050 0.058 0.000 0.900 145 N CB 1.305 39.835 38.487 0.072 0.000 1.055 145 N HN 0.330 nan 8.380 nan 0.000 0.515 146 G N 1.691 110.467 108.800 -0.040 0.000 5.306 146 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.318 146 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.318 146 G C -0.007 175.004 174.900 0.184 0.000 1.413 146 G CA 0.870 46.021 45.100 0.086 0.000 0.981 146 G HN 0.957 nan 8.290 nan 0.000 0.788 147 S N -1.976 113.836 115.700 0.187 0.000 2.707 147 S HA 0.604 5.074 4.470 -0.000 0.000 0.268 147 S C -1.823 172.888 174.600 0.186 0.000 1.004 147 S CA 0.281 58.585 58.200 0.174 0.000 0.902 147 S CB 1.396 64.777 63.200 0.302 0.000 1.157 147 S HN 2.185 nan 8.310 nan 0.000 0.468 148 L N 0.971 122.258 121.223 0.107 0.000 2.543 148 L HA 0.789 5.129 4.340 -0.000 0.000 0.265 148 L C -2.242 174.687 176.870 0.099 0.000 0.945 148 L CA -0.106 54.831 54.840 0.162 0.000 0.869 148 L CB 1.417 43.548 42.059 0.120 0.000 1.294 148 L HN 0.909 nan 8.230 nan 0.000 0.405 149 Y N 2.433 122.852 120.300 0.198 0.000 2.545 149 Y HA 0.648 5.198 4.550 -0.000 0.000 0.348 149 Y C -0.440 175.617 175.900 0.263 0.000 1.002 149 Y CA -0.536 57.708 58.100 0.240 0.000 1.039 149 Y CB 2.268 40.817 38.460 0.149 0.000 1.271 149 Y HN 0.579 nan 8.280 nan 0.000 0.467 150 Q N 1.918 122.017 119.800 0.498 0.000 2.353 150 Q HA 0.743 5.083 4.340 -0.000 0.000 0.268 150 Q C -2.100 174.009 176.000 0.182 0.000 1.045 150 Q CA -0.885 55.146 55.803 0.379 0.000 0.811 150 Q CB 2.039 31.145 28.738 0.613 0.000 1.305 150 Q HN 0.596 nan 8.270 nan 0.000 0.447 151 V N 3.034 123.025 119.914 0.129 0.000 2.483 151 V HA 0.375 4.495 4.120 -0.000 0.000 0.297 151 V C -0.754 175.388 176.094 0.080 0.000 1.027 151 V CA -0.959 61.368 62.300 0.045 0.000 0.855 151 V CB 1.682 33.518 31.823 0.021 0.000 0.995 151 V HN 0.779 nan 8.190 nan 0.000 0.424 152 D N 5.083 125.530 120.400 0.078 0.000 2.332 152 D HA 0.405 5.045 4.640 -0.000 0.000 0.252 152 D C -1.723 174.649 176.300 0.120 0.000 1.050 152 D CA -1.988 52.096 54.000 0.140 0.000 0.970 152 D CB 2.013 42.939 40.800 0.210 0.000 1.141 152 D HN 0.185 nan 8.370 nan 0.000 0.485 153 P HA -0.140 nan 4.420 nan 0.000 0.220 153 P C 1.068 178.444 177.300 0.127 0.000 1.144 153 P CA 1.264 64.454 63.100 0.151 0.000 0.800 153 P CB 0.204 31.993 31.700 0.150 0.000 0.772 154 S N -2.321 113.446 115.700 0.112 0.000 2.436 154 S HA 0.148 4.618 4.470 -0.000 0.000 0.228 154 S C 1.724 176.380 174.600 0.093 0.000 1.014 154 S CA 0.830 59.086 58.200 0.092 0.000 0.950 154 S CB -1.015 62.245 63.200 0.100 0.000 0.784 154 S HN 0.266 nan 8.310 nan 0.000 0.504 155 G N 0.360 109.217 108.800 0.095 0.000 2.154 155 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.186 155 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.186 155 G C -0.011 174.957 174.900 0.113 0.000 1.000 155 G CA -0.065 45.088 45.100 0.090 0.000 0.664 155 G HN 0.605 nan 8.290 nan 0.000 0.513 156 S N 0.082 115.823 115.700 0.068 0.000 2.586 156 S HA 0.741 5.211 4.470 -0.000 0.000 0.274 156 S C -0.257 174.168 174.600 -0.292 0.000 1.281 156 S CA 0.039 58.212 58.200 -0.043 0.000 1.035 156 S CB 0.813 64.049 63.200 0.059 0.000 0.962 156 S HN 0.935 nan 8.310 nan 0.000 0.512 157 Y N -0.427 119.501 120.300 -0.619 0.000 2.553 157 Y HA 0.868 5.418 4.550 -0.000 0.000 0.347 157 Y C -1.305 174.068 175.900 -0.878 0.000 1.019 157 Y CA -1.789 55.855 58.100 -0.760 0.000 1.032 157 Y CB 0.975 39.299 38.460 -0.226 0.000 1.284 157 Y HN 0.516 nan 8.280 nan 0.000 0.466 158 F N -0.117 119.952 119.950 0.198 0.000 2.641 158 F HA 0.711 5.238 4.527 -0.000 0.000 0.308 158 F C -3.141 172.492 175.800 -0.278 0.000 1.105 158 F CA -2.855 55.063 58.000 -0.137 0.000 0.964 158 F CB 1.662 40.451 39.000 -0.351 0.000 1.294 158 F HN 0.255 nan 8.300 nan 0.000 0.442 159 P HA 0.350 nan 4.420 nan 0.000 0.286 159 P C -1.651 175.278 177.300 -0.617 0.000 1.261 159 P CA -0.214 62.472 63.100 -0.689 0.000 0.821 159 P CB 1.436 32.684 31.700 -0.753 0.000 1.013 160 W N 0.951 122.112 121.300 -0.231 0.000 2.962 160 W HA 0.426 5.086 4.660 -0.000 0.000 0.341 160 W C 1.358 177.708 176.519 -0.281 0.000 1.155 160 W CA -0.522 56.696 57.345 -0.211 0.000 1.165 160 W CB 1.886 31.260 29.460 -0.143 0.000 1.435 160 W HN 0.254 nan 8.180 nan 0.000 0.546 161 K N 1.360 121.655 120.400 -0.174 0.000 2.186 161 K HA 0.443 4.763 4.320 -0.000 0.000 0.202 161 K C 0.322 176.599 176.600 -0.539 0.000 1.052 161 K CA 0.812 56.750 56.287 -0.581 0.000 0.965 161 K CB 0.396 32.024 32.500 -1.453 0.000 0.746 161 K HN 0.371 nan 8.250 nan 0.000 0.457 162 A N 0.051 122.676 122.820 -0.325 0.000 2.569 162 A HA 0.521 4.841 4.320 -0.000 0.000 0.292 162 A C -0.930 176.516 177.584 -0.229 0.000 1.032 162 A CA -0.559 51.341 52.037 -0.228 0.000 0.669 162 A CB 1.657 20.487 19.000 -0.283 0.000 1.290 162 A HN -0.055 nan 8.150 nan 0.000 0.422 163 T N -1.194 113.179 114.554 -0.301 0.000 2.663 163 T HA 0.830 5.180 4.350 -0.000 0.000 0.305 163 T C -1.562 172.938 174.700 -0.334 0.000 1.660 163 T CA 0.573 62.363 62.100 -0.516 0.000 0.976 163 T CB 1.173 69.338 68.868 -1.171 0.000 1.705 163 T HN 2.575 nan 8.240 nan 0.000 0.494 164 A N 1.070 123.689 122.820 -0.335 0.000 2.587 164 A HA 0.922 5.242 4.320 -0.000 0.000 0.293 164 A C -1.375 176.088 177.584 -0.201 0.000 1.087 164 A CA -0.732 51.185 52.037 -0.201 0.000 0.692 164 A CB 1.084 20.005 19.000 -0.132 0.000 1.291 164 A HN 1.215 nan 8.150 nan 0.000 0.407 165 I N -1.794 118.694 120.570 -0.137 0.000 3.074 165 I HA 0.938 5.108 4.170 -0.000 0.000 0.310 165 I C 0.436 176.500 176.117 -0.088 0.000 1.153 165 I CA -0.355 60.882 61.300 -0.104 0.000 0.993 165 I CB 1.946 39.903 38.000 -0.072 0.000 1.237 165 I HN 2.067 nan 8.210 nan 0.000 0.443 166 G N 2.331 111.091 108.800 -0.066 0.000 2.587 166 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.212 166 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.212 166 G C 0.217 175.086 174.900 -0.051 0.000 1.327 166 G CA 0.207 45.268 45.100 -0.064 0.000 0.898 166 G HN 1.027 nan 8.290 nan 0.000 0.551 167 K N -0.226 120.144 120.400 -0.050 0.000 1.974 167 K HA -0.209 4.111 4.320 -0.000 0.000 0.233 167 K C 2.242 178.821 176.600 -0.036 0.000 1.017 167 K CA 2.448 58.712 56.287 -0.038 0.000 1.030 167 K CB -0.918 31.558 32.500 -0.040 0.000 0.728 167 K HN 1.099 nan 8.250 nan 0.000 0.455 168 G N 0.139 108.917 108.800 -0.038 0.000 3.530 168 G HA2 0.029 3.989 3.960 -0.000 0.000 0.269 168 G HA3 0.029 3.989 3.960 -0.000 0.000 0.269 168 G C 0.992 175.869 174.900 -0.038 0.000 1.314 168 G CA 0.475 45.555 45.100 -0.034 0.000 1.441 168 G HN 0.441 nan 8.290 nan 0.000 0.595 169 S N -0.001 115.671 115.700 -0.047 0.000 2.363 169 S HA -0.205 4.265 4.470 -0.000 0.000 0.218 169 S C 2.294 176.860 174.600 -0.058 0.000 1.035 169 S CA 1.506 59.667 58.200 -0.065 0.000 1.043 169 S CB -0.774 62.382 63.200 -0.075 0.000 0.986 169 S HN 0.158 nan 8.310 nan 0.000 0.423 170 V N 3.594 123.481 119.914 -0.045 0.000 2.250 170 V HA -0.262 3.858 4.120 -0.000 0.000 0.253 170 V C 3.194 179.277 176.094 -0.018 0.000 1.065 170 V CA 2.119 64.399 62.300 -0.034 0.000 1.039 170 V CB -1.946 29.863 31.823 -0.023 0.000 0.647 170 V HN 0.733 nan 8.190 nan 0.000 0.446 171 A N 0.061 122.873 122.820 -0.013 0.000 1.883 171 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 171 A C 2.441 180.049 177.584 0.039 0.000 1.186 171 A CA 2.603 54.641 52.037 0.001 0.000 0.624 171 A CB -0.948 18.041 19.000 -0.018 0.000 0.822 171 A HN 0.673 nan 8.150 nan 0.000 0.444 172 A N -0.340 122.498 122.820 0.029 0.000 1.902 172 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 172 A C 2.118 179.721 177.584 0.032 0.000 1.181 172 A CA 1.709 53.785 52.037 0.064 0.000 0.623 172 A CB -0.440 18.570 19.000 0.016 0.000 0.818 172 A HN 0.514 nan 8.150 nan 0.000 0.443 173 K N -0.752 119.627 120.400 -0.035 0.000 2.032 173 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 173 K C 2.102 178.694 176.600 -0.014 0.000 1.048 173 K CA 1.876 58.116 56.287 -0.078 0.000 0.927 173 K CB -0.646 31.784 32.500 -0.115 0.000 0.712 173 K HN 0.497 nan 8.250 nan 0.000 0.441 174 T N 1.365 115.935 114.554 0.027 0.000 2.746 174 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 174 T C 1.481 176.267 174.700 0.144 0.000 1.039 174 T CA 1.090 63.229 62.100 0.065 0.000 1.142 174 T CB -0.321 68.579 68.868 0.054 0.000 0.866 174 T HN 0.152 nan 8.240 nan 0.000 0.444 175 F N 1.906 121.843 119.950 -0.021 0.000 2.134 175 F HA 0.045 4.572 4.527 -0.000 0.000 0.299 175 F C 1.854 177.661 175.800 0.012 0.000 1.097 175 F CA 0.651 58.644 58.000 -0.011 0.000 1.264 175 F CB -0.845 38.139 39.000 -0.026 0.000 1.001 175 F HN 0.084 nan 8.300 nan 0.000 0.479 176 L N -0.000 121.146 121.223 -0.129 0.000 2.017 176 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 176 L C 2.353 179.193 176.870 -0.050 0.000 1.073 176 L CA 1.685 56.407 54.840 -0.197 0.000 0.745 176 L CB -0.883 41.101 42.059 -0.126 0.000 0.894 176 L HN 0.094 nan 8.230 nan 0.000 0.432 177 E N 0.100 120.304 120.200 0.006 0.000 2.233 177 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 177 E C 2.079 178.734 176.600 0.091 0.000 1.004 177 E CA 1.231 57.670 56.400 0.065 0.000 0.819 177 E CB 0.027 29.758 29.700 0.053 0.000 0.738 177 E HN 0.475 nan 8.360 nan 0.000 0.478 178 K N -0.206 120.230 120.400 0.061 0.000 2.099 178 K HA 0.070 4.390 4.320 -0.000 0.000 0.203 178 K C 2.166 178.785 176.600 0.031 0.000 1.047 178 K CA 0.202 56.529 56.287 0.067 0.000 0.963 178 K CB 0.207 32.775 32.500 0.113 0.000 0.759 178 K HN -0.077 nan 8.250 nan 0.000 0.451 179 R N 0.202 120.668 120.500 -0.057 0.000 2.073 179 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 179 R C 0.746 177.034 176.300 -0.021 0.000 1.120 179 R CA 0.417 56.463 56.100 -0.091 0.000 0.967 179 R CB -0.456 29.665 30.300 -0.298 0.000 0.862 179 R HN 0.179 nan 8.270 nan 0.000 0.436 180 W N 3.434 124.662 121.300 -0.120 0.000 2.170 180 W HA -0.052 4.608 4.660 -0.000 0.000 0.342 180 W C 0.053 176.550 176.519 -0.036 0.000 1.294 180 W CA 0.678 57.981 57.345 -0.070 0.000 1.246 180 W CB 0.375 29.801 29.460 -0.057 0.000 1.156 180 W HN 0.255 nan 8.180 nan 0.000 0.572 181 N N 1.385 119.380 118.700 -1.175 0.000 2.961 181 N HA 0.132 4.872 4.740 -0.000 0.000 0.245 181 N C -1.001 173.546 175.510 -1.605 0.000 1.404 181 N CA -0.619 51.774 53.050 -1.094 0.000 0.880 181 N CB 0.886 39.094 38.487 -0.465 0.000 1.461 181 N HN 0.286 nan 8.380 nan 0.000 0.510 182 D N -1.049 118.739 120.400 -1.020 0.000 2.400 182 D HA 0.055 4.695 4.640 -0.000 0.000 0.243 182 D C -0.403 175.713 176.300 -0.307 0.000 1.184 182 D CA 0.213 53.858 54.000 -0.593 0.000 0.853 182 D CB -0.209 40.469 40.800 -0.202 0.000 0.944 182 D HN 0.730 nan 8.370 nan 0.000 0.501 183 E N -0.170 119.836 120.200 -0.323 0.000 2.921 183 E HA 0.192 4.542 4.350 -0.000 0.000 0.203 183 E C -0.189 176.312 176.600 -0.166 0.000 0.975 183 E CA -0.359 55.931 56.400 -0.182 0.000 1.225 183 E CB 0.794 30.409 29.700 -0.143 0.000 1.048 183 E HN 0.254 nan 8.360 nan 0.000 0.477 184 L N 2.171 123.267 121.223 -0.212 0.000 2.360 184 L HA 0.137 4.477 4.340 -0.000 0.000 0.276 184 L C 0.647 177.477 176.870 -0.067 0.000 1.121 184 L CA 0.098 54.850 54.840 -0.146 0.000 0.845 184 L CB 0.511 42.462 42.059 -0.180 0.000 1.143 184 L HN 0.080 nan 8.230 nan 0.000 0.452 185 E N 2.817 122.988 120.200 -0.048 0.000 2.283 185 E HA 0.029 4.379 4.350 -0.000 0.000 0.278 185 E C 0.740 177.334 176.600 -0.010 0.000 1.027 185 E CA -0.539 55.845 56.400 -0.027 0.000 0.843 185 E CB 1.555 31.237 29.700 -0.030 0.000 1.062 185 E HN 0.494 nan 8.360 nan 0.000 0.401 186 L N 5.021 126.244 121.223 -0.001 0.000 2.058 186 L HA -0.302 4.038 4.340 -0.000 0.000 0.226 186 L C 1.932 178.810 176.870 0.013 0.000 1.089 186 L CA 2.066 56.911 54.840 0.009 0.000 0.799 186 L CB -0.304 41.754 42.059 -0.000 0.000 0.900 186 L HN 0.618 nan 8.230 nan 0.000 0.442 187 E N -0.315 119.886 120.200 0.002 0.000 2.097 187 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 187 E C 1.911 178.530 176.600 0.031 0.000 1.000 187 E CA 1.656 58.059 56.400 0.005 0.000 0.804 187 E CB -0.414 29.275 29.700 -0.019 0.000 0.740 187 E HN 0.665 nan 8.360 nan 0.000 0.454 188 D N 0.094 120.508 120.400 0.023 0.000 2.144 188 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 188 D C 1.817 178.174 176.300 0.096 0.000 0.978 188 D CA 1.232 55.266 54.000 0.057 0.000 0.833 188 D CB -0.201 40.605 40.800 0.010 0.000 0.961 188 D HN 0.155 nan 8.370 nan 0.000 0.470 189 A N 0.877 123.734 122.820 0.062 0.000 1.930 189 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 189 A C 2.360 179.989 177.584 0.074 0.000 1.175 189 A CA 0.573 52.652 52.037 0.069 0.000 0.627 189 A CB -0.592 18.454 19.000 0.077 0.000 0.815 189 A HN 0.137 nan 8.150 nan 0.000 0.443 190 I N -1.272 119.343 120.570 0.075 0.000 2.099 190 I HA -0.317 3.853 4.170 -0.000 0.000 0.239 190 I C 2.538 178.726 176.117 0.118 0.000 1.066 190 I CA 2.001 63.345 61.300 0.073 0.000 1.324 190 I CB -0.607 37.429 38.000 0.060 0.000 1.037 190 I HN 0.514 nan 8.210 nan 0.000 0.401 191 H N 1.420 120.508 119.070 0.029 0.000 2.252 191 H HA -0.222 4.334 4.556 -0.000 0.000 0.292 191 H C 2.130 177.495 175.328 0.062 0.000 1.082 191 H CA 2.317 58.393 56.048 0.046 0.000 1.229 191 H CB -0.442 29.339 29.762 0.032 0.000 1.353 191 H HN 0.226 nan 8.280 nan 0.000 0.488 192 I N 0.030 120.616 120.570 0.027 0.000 2.194 192 I HA -0.355 3.815 4.170 -0.000 0.000 0.246 192 I C 2.773 178.868 176.117 -0.036 0.000 1.093 192 I CA 1.270 62.527 61.300 -0.072 0.000 1.355 192 I CB -0.649 37.307 38.000 -0.073 0.000 1.046 192 I HN 0.437 nan 8.210 nan 0.000 0.413 193 A N 0.952 123.780 122.820 0.013 0.000 1.908 193 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 193 A C 2.321 179.957 177.584 0.085 0.000 1.181 193 A CA 1.480 53.539 52.037 0.037 0.000 0.627 193 A CB -0.856 18.165 19.000 0.036 0.000 0.818 193 A HN 0.403 nan 8.150 nan 0.000 0.445 194 L N -0.696 120.582 121.223 0.092 0.000 2.046 194 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 194 L C 2.603 179.593 176.870 0.201 0.000 1.077 194 L CA 1.095 56.045 54.840 0.184 0.000 0.747 194 L CB -0.584 41.571 42.059 0.161 0.000 0.896 194 L HN 0.408 nan 8.230 nan 0.000 0.432 195 L N -0.926 120.339 121.223 0.069 0.000 1.988 195 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 195 L C 2.664 179.652 176.870 0.196 0.000 1.071 195 L CA 1.702 56.598 54.840 0.094 0.000 0.744 195 L CB -1.134 41.025 42.059 0.166 0.000 0.893 195 L HN 0.247 nan 8.230 nan 0.000 0.433 196 T N 0.509 115.255 114.554 0.320 0.000 2.699 196 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 196 T C 1.856 176.648 174.700 0.153 0.000 1.036 196 T CA 1.513 63.816 62.100 0.338 0.000 1.147 196 T CB -0.364 68.615 68.868 0.184 0.000 0.862 196 T HN 0.069 nan 8.240 nan 0.000 0.446 197 L N 1.276 122.591 121.223 0.155 0.000 2.046 197 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 197 L C 2.431 179.366 176.870 0.109 0.000 1.077 197 L CA 1.765 56.718 54.840 0.189 0.000 0.747 197 L CB -0.647 41.592 42.059 0.300 0.000 0.896 197 L HN 0.142 nan 8.230 nan 0.000 0.432 198 K N -0.594 119.716 120.400 -0.150 0.000 2.059 198 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 198 K C 1.795 178.144 176.600 -0.418 0.000 1.050 198 K CA 1.840 57.621 56.287 -0.844 0.000 0.927 198 K CB -0.051 31.895 32.500 -0.923 0.000 0.714 198 K HN 0.345 nan 8.250 nan 0.000 0.447 199 E N 0.734 120.790 120.200 -0.240 0.000 2.204 199 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 199 E C 0.858 177.388 176.600 -0.118 0.000 0.990 199 E CA 0.534 56.821 56.400 -0.188 0.000 0.821 199 E CB -0.124 29.458 29.700 -0.197 0.000 0.750 199 E HN 0.209 nan 8.360 nan 0.000 0.477 203 E N 2.558 122.761 120.200 0.004 0.000 2.028 203 E HA 0.125 4.475 4.350 -0.000 0.000 0.190 203 E C 1.642 178.241 176.600 -0.002 0.000 0.984 203 E CA 1.671 58.065 56.400 -0.010 0.000 0.800 203 E CB 0.106 29.802 29.700 -0.006 0.000 0.758 203 E HN 0.837 nan 8.360 nan 0.000 0.448 204 G N 0.140 108.956 108.800 0.026 0.000 2.754 204 G HA2 0.083 4.043 3.960 -0.000 0.000 0.210 204 G HA3 0.083 4.043 3.960 -0.000 0.000 0.210 204 G C -0.073 174.868 174.900 0.069 0.000 2.092 204 G CA -0.492 44.628 45.100 0.033 0.000 0.766 204 G HN -0.062 nan 8.290 nan 0.000 0.745 205 E N 0.071 120.319 120.200 0.080 0.000 2.392 205 E HA 0.280 4.630 4.350 -0.000 0.000 0.264 205 E C -1.677 175.044 176.600 0.203 0.000 1.024 205 E CA 0.101 56.564 56.400 0.105 0.000 0.903 205 E CB 1.501 31.237 29.700 0.060 0.000 0.963 205 E HN 0.135 nan 8.360 nan 0.000 0.432 206 F N 4.656 124.603 119.950 -0.005 0.000 2.671 206 F HA 0.229 4.756 4.527 -0.000 0.000 0.332 206 F C -0.807 174.993 175.800 0.001 0.000 1.189 206 F CA -0.584 57.414 58.000 -0.004 0.000 0.988 206 F CB 0.684 39.680 39.000 -0.007 0.000 1.258 206 F HN 0.460 nan 8.300 nan 0.000 0.471 207 N N 1.817 120.372 118.700 -0.243 0.000 3.356 207 N HA 0.239 4.979 4.740 -0.000 0.000 0.246 207 N C -0.158 175.217 175.510 -0.225 0.000 1.480 207 N CA -0.614 52.327 53.050 -0.181 0.000 0.877 207 N CB 0.465 38.923 38.487 -0.049 0.000 1.431 207 N HN 0.525 nan 8.380 nan 0.000 0.500 208 G N -0.079 108.635 108.800 -0.143 0.000 3.157 208 G HA2 0.021 3.981 3.960 -0.000 0.000 0.232 208 G HA3 0.021 3.981 3.960 -0.000 0.000 0.232 208 G C 0.976 175.822 174.900 -0.089 0.000 0.989 208 G CA 0.692 45.721 45.100 -0.118 0.000 1.826 208 G HN 1.170 nan 8.290 nan 0.000 0.580 209 T N -1.985 112.516 114.554 -0.088 0.000 3.816 209 T HA -0.302 4.048 4.350 -0.000 0.000 0.228 209 T C 0.789 175.419 174.700 -0.117 0.000 1.109 209 T CA 1.167 63.220 62.100 -0.077 0.000 1.349 209 T CB -0.934 67.900 68.868 -0.057 0.000 0.612 209 T HN 0.231 nan 8.240 nan 0.000 0.658 210 I N 0.866 121.332 120.570 -0.174 0.000 2.433 210 I HA 0.544 4.714 4.170 -0.000 0.000 0.292 210 I C 0.013 176.065 176.117 -0.108 0.000 1.001 210 I CA -1.459 59.727 61.300 -0.189 0.000 1.119 210 I CB 1.746 39.536 38.000 -0.351 0.000 1.289 210 I HN 0.220 nan 8.210 nan 0.000 0.438 211 E N 6.205 126.365 120.200 -0.066 0.000 2.186 211 E HA 0.534 4.884 4.350 -0.000 0.000 0.255 211 E C -1.696 174.885 176.600 -0.032 0.000 0.881 211 E CA -0.418 55.963 56.400 -0.030 0.000 0.752 211 E CB 1.719 31.424 29.700 0.008 0.000 1.176 211 E HN 0.540 nan 8.360 nan 0.000 0.421 212 L N 3.526 124.721 121.223 -0.046 0.000 2.385 212 L HA 0.877 5.217 4.340 -0.000 0.000 0.273 212 L C -1.379 175.442 176.870 -0.081 0.000 0.990 212 L CA -0.423 54.386 54.840 -0.052 0.000 0.821 212 L CB 1.506 43.534 42.059 -0.051 0.000 1.279 212 L HN 0.625 nan 8.230 nan 0.000 0.412 213 A N 5.456 128.205 122.820 -0.119 0.000 2.469 213 A HA 0.860 5.179 4.320 -0.000 0.000 0.299 213 A C -1.053 176.375 177.584 -0.262 0.000 1.098 213 A CA -0.664 51.218 52.037 -0.258 0.000 0.737 213 A CB 1.618 20.381 19.000 -0.394 0.000 1.312 213 A HN 0.790 nan 8.150 nan 0.000 0.414 214 I N -1.730 118.631 120.570 -0.348 0.000 3.002 214 I HA 0.744 4.914 4.170 -0.000 0.000 0.310 214 I C -1.454 174.506 176.117 -0.263 0.000 1.087 214 I CA -1.106 60.059 61.300 -0.226 0.000 1.017 214 I CB 2.052 39.974 38.000 -0.130 0.000 1.226 214 I HN 0.308 nan 8.210 nan 0.000 0.443 215 I N 3.304 123.812 120.570 -0.102 0.000 2.466 215 I HA 0.418 4.588 4.170 -0.000 0.000 0.279 215 I C 0.569 176.676 176.117 -0.017 0.000 1.033 215 I CA -0.234 61.059 61.300 -0.012 0.000 1.123 215 I CB 0.774 38.817 38.000 0.072 0.000 1.237 215 I HN 1.028 nan 8.210 nan 0.000 0.460 216 G N 3.541 112.319 108.800 -0.036 0.000 3.581 216 G HA2 0.121 4.081 3.960 -0.000 0.000 0.248 216 G HA3 0.121 4.081 3.960 -0.000 0.000 0.248 216 G C 0.867 175.709 174.900 -0.097 0.000 1.037 216 G CA -0.123 44.940 45.100 -0.062 0.000 0.902 216 G HN 0.547 nan 8.290 nan 0.000 0.512 217 K N -1.528 118.908 120.400 0.060 0.000 3.577 217 K HA -0.165 4.155 4.320 -0.000 0.000 0.300 217 K C 0.844 177.473 176.600 0.048 0.000 1.235 217 K CA 1.292 57.608 56.287 0.049 0.000 1.028 217 K CB -1.236 31.291 32.500 0.045 0.000 1.306 217 K HN 1.626 nan 8.250 nan 0.000 0.432 218 G N -0.501 108.335 108.800 0.060 0.000 2.375 218 G HA2 0.057 4.017 3.960 -0.000 0.000 0.663 218 G HA3 0.057 4.017 3.960 -0.000 0.000 0.663 218 G C -3.140 171.798 174.900 0.064 0.000 1.391 218 G CA -0.629 44.505 45.100 0.056 0.000 0.949 218 G HN -0.056 nan 8.290 nan 0.000 0.646 219 P HA 0.290 nan 4.420 nan 0.000 0.275 219 P C 0.391 177.740 177.300 0.082 0.000 1.227 219 P CA -0.247 62.892 63.100 0.065 0.000 0.781 219 P CB 1.332 33.063 31.700 0.053 0.000 0.906 220 R N 1.441 121.999 120.500 0.097 0.000 2.246 220 R HA 0.153 4.493 4.340 -0.000 0.000 0.199 220 R C 0.755 177.135 176.300 0.133 0.000 0.984 220 R CA 0.054 56.203 56.100 0.082 0.000 1.015 220 R CB -0.058 30.272 30.300 0.050 0.000 0.930 220 R HN 0.475 nan 8.270 nan 0.000 0.475 221 F N 1.881 121.830 119.950 -0.002 0.000 2.420 221 F HA 0.278 4.805 4.527 -0.000 0.000 0.352 221 F C 0.002 175.803 175.800 0.001 0.000 1.108 221 F CA -0.421 57.580 58.000 0.002 0.000 1.162 221 F CB 0.567 39.563 39.000 -0.006 0.000 1.118 221 F HN -0.292 nan 8.300 nan 0.000 0.510 222 R N 6.192 126.593 120.500 -0.165 0.000 2.621 222 R HA 0.239 4.579 4.340 -0.000 0.000 0.284 222 R C -1.370 174.758 176.300 -0.287 0.000 0.998 222 R CA -0.952 55.116 56.100 -0.053 0.000 0.895 222 R CB 2.103 32.385 30.300 -0.031 0.000 1.195 222 R HN 0.717 nan 8.270 nan 0.000 0.450 223 K N 5.142 125.507 120.400 -0.059 0.000 2.227 223 K HA 0.292 4.612 4.320 -0.000 0.000 0.280 223 K C -0.218 176.356 176.600 -0.043 0.000 1.041 223 K CA -0.435 55.812 56.287 -0.067 0.000 0.905 223 K CB 0.781 33.346 32.500 0.109 0.000 1.068 223 K HN 0.521 nan 8.250 nan 0.000 0.470 224 L N 3.698 124.882 121.223 -0.066 0.000 2.426 224 L HA 0.098 4.437 4.340 -0.000 0.000 0.271 224 L C 1.089 177.946 176.870 -0.023 0.000 1.169 224 L CA -0.160 54.655 54.840 -0.042 0.000 0.836 224 L CB 0.979 43.008 42.059 -0.050 0.000 1.112 224 L HN 0.820 nan 8.230 nan 0.000 0.465 225 T N -1.293 113.252 114.554 -0.015 0.000 2.849 225 T HA 0.067 4.417 4.350 -0.000 0.000 0.284 225 T C 1.185 175.873 174.700 -0.020 0.000 1.004 225 T CA -0.301 61.793 62.100 -0.009 0.000 1.021 225 T CB 1.619 70.485 68.868 -0.003 0.000 1.013 225 T HN 0.597 nan 8.240 nan 0.000 0.527 226 S N 0.120 115.809 115.700 -0.019 0.000 2.359 226 S HA -0.234 4.236 4.470 -0.000 0.000 0.222 226 S C 2.092 176.676 174.600 -0.026 0.000 1.038 226 S CA 1.986 60.169 58.200 -0.029 0.000 1.051 226 S CB -0.810 62.377 63.200 -0.022 0.000 0.944 226 S HN 0.851 nan 8.310 nan 0.000 0.433 227 Q N 1.107 120.898 119.800 -0.015 0.000 2.062 227 Q HA -0.175 4.165 4.340 -0.000 0.000 0.209 227 Q C 1.906 177.900 176.000 -0.010 0.000 0.996 227 Q CA 2.445 58.242 55.803 -0.010 0.000 0.859 227 Q CB -0.576 28.159 28.738 -0.005 0.000 0.920 227 Q HN 0.709 nan 8.270 nan 0.000 0.415 228 E N -0.484 119.709 120.200 -0.011 0.000 2.160 228 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 228 E C 2.037 178.630 176.600 -0.011 0.000 0.991 228 E CA 1.280 57.674 56.400 -0.010 0.000 0.810 228 E CB -0.221 29.472 29.700 -0.012 0.000 0.742 228 E HN 0.474 nan 8.360 nan 0.000 0.466 229 I N 1.362 121.918 120.570 -0.024 0.000 2.163 229 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 229 I C 2.026 178.132 176.117 -0.019 0.000 1.081 229 I CA 0.683 61.962 61.300 -0.034 0.000 1.353 229 I CB -0.329 37.625 38.000 -0.076 0.000 1.054 229 I HN 0.062 nan 8.210 nan 0.000 0.407 230 N N 1.187 119.873 118.700 -0.022 0.000 2.094 230 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 230 N C 1.378 176.899 175.510 0.018 0.000 1.023 230 N CA 1.648 54.696 53.050 -0.003 0.000 0.857 230 N CB -0.616 37.868 38.487 -0.005 0.000 1.013 230 N HN 0.320 nan 8.380 nan 0.000 0.426 231 D N 0.260 120.667 120.400 0.012 0.000 2.221 231 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 231 D C 1.801 178.118 176.300 0.029 0.000 0.982 231 D CA 0.882 54.892 54.000 0.016 0.000 0.857 231 D CB -0.081 40.724 40.800 0.007 0.000 0.934 231 D HN 0.346 nan 8.370 nan 0.000 0.475 232 R N -0.508 120.017 120.500 0.041 0.000 2.223 232 R HA 0.225 4.565 4.340 -0.000 0.000 0.198 232 R C 2.203 178.577 176.300 0.124 0.000 0.984 232 R CA -0.010 56.136 56.100 0.076 0.000 1.018 232 R CB 0.160 30.511 30.300 0.084 0.000 0.945 232 R HN 0.189 nan 8.270 nan 0.000 0.479 233 L N 0.840 122.123 121.223 0.099 0.000 2.109 233 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 233 L C 1.210 178.151 176.870 0.117 0.000 1.086 233 L CA 1.308 56.227 54.840 0.133 0.000 0.760 233 L CB -0.123 41.999 42.059 0.105 0.000 0.910 233 L HN 0.183 nan 8.230 nan 0.000 0.437 234 E N 0.060 120.307 120.200 0.079 0.000 2.461 234 E HA 0.044 4.394 4.350 -0.000 0.000 0.196 234 E C 0.487 177.123 176.600 0.061 0.000 1.129 234 E CA 0.124 56.561 56.400 0.062 0.000 0.902 234 E CB 0.110 29.834 29.700 0.041 0.000 0.963 234 E HN 0.347 nan 8.360 nan 0.000 0.503 235 A N 1.361 124.233 122.820 0.087 0.000 3.234 235 A HA 0.177 4.497 4.320 -0.000 0.000 0.247 235 A C -0.157 177.535 177.584 0.180 0.000 0.938 235 A CA -0.507 51.579 52.037 0.082 0.000 1.039 235 A CB 0.278 19.295 19.000 0.028 0.000 1.197 235 A HN 0.149 nan 8.150 nan 0.000 0.498 236 L N 0.000 121.319 121.223 0.161 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.943 54.840 0.171 0.000 0.813 236 L CB 0.000 42.115 42.059 0.094 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502