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 2gpl_1_O DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSISLT SFSPSGTKGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKRY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGFLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGDIELA IIGDGPRFRK 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 0.000 176.313 176.300 0.022 0.000 1.140 4 M CA 0.000 55.312 55.300 0.019 0.000 0.988 4 M CB 0.000 32.609 32.600 0.015 0.000 1.302 5 T N 2.762 117.330 114.554 0.024 0.000 0.593 5 T HA -0.129 4.221 4.350 -0.000 0.000 0.768 5 T C -0.787 173.939 174.700 0.044 0.000 0.991 5 T CA 1.006 63.122 62.100 0.026 0.000 4.047 5 T CB -0.979 67.897 68.868 0.014 0.000 2.286 5 T HN 0.710 nan 8.240 nan 0.000 0.395 6 D N 2.558 122.994 120.400 0.060 0.000 2.455 6 D HA -0.036 4.604 4.640 -0.000 0.000 0.265 6 D C 1.287 177.638 176.300 0.084 0.000 1.284 6 D CA 0.229 54.294 54.000 0.108 0.000 0.944 6 D CB 0.451 41.306 40.800 0.092 0.000 1.121 6 D HN 0.488 nan 8.370 nan 0.000 0.525 7 R N 3.370 123.907 120.500 0.063 0.000 2.359 7 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 7 R C 0.026 176.251 176.300 -0.125 0.000 0.913 7 R CA -0.141 55.924 56.100 -0.057 0.000 1.075 7 R CB 0.287 30.509 30.300 -0.130 0.000 1.087 7 R HN 0.462 nan 8.270 nan 0.000 0.515 8 Y N 2.024 122.320 120.300 -0.006 0.000 2.724 8 Y HA 0.069 4.619 4.550 -0.000 0.000 0.332 8 Y C 0.485 176.381 175.900 -0.007 0.000 1.276 8 Y CA -0.480 57.616 58.100 -0.007 0.000 1.597 8 Y CB 0.282 38.735 38.460 -0.011 0.000 1.584 8 Y HN -0.038 nan 8.280 nan 0.000 0.478 9 S N 1.869 117.615 115.700 0.077 0.000 2.525 9 S HA 0.811 5.281 4.470 -0.000 0.000 0.290 9 S C 0.105 174.733 174.600 0.047 0.000 1.152 9 S CA -0.380 57.853 58.200 0.055 0.000 1.072 9 S CB 1.997 65.212 63.200 0.025 0.000 1.027 9 S HN 0.431 nan 8.310 nan 0.000 0.500 10 I N -0.185 120.192 120.570 -0.321 0.000 1.220 10 I HA -0.004 4.166 4.170 -0.000 0.000 0.308 10 I C -0.542 175.196 176.117 -0.631 0.000 1.435 10 I CA -0.079 60.882 61.300 -0.566 0.000 2.982 10 I CB -1.146 36.297 38.000 -0.930 0.000 1.853 10 I HN 0.700 nan 8.210 nan 0.000 0.571 11 S N 0.981 116.703 115.700 0.036 0.000 2.536 11 S HA 0.714 5.184 4.470 -0.000 0.000 0.271 11 S C 0.012 174.623 174.600 0.019 0.000 1.134 11 S CA -0.478 57.733 58.200 0.018 0.000 0.897 11 S CB 2.487 65.687 63.200 0.000 0.000 1.094 11 S HN 0.384 nan 8.310 nan 0.000 0.473 12 L N 1.238 122.461 121.223 -0.001 0.000 2.693 12 L HA 0.234 4.574 4.340 -0.000 0.000 0.235 12 L C 0.825 177.670 176.870 -0.040 0.000 1.127 12 L CA 0.323 55.160 54.840 -0.005 0.000 0.914 12 L CB 0.293 42.342 42.059 -0.017 0.000 1.193 12 L HN 0.578 nan 8.230 nan 0.000 0.502 13 T N -1.605 112.907 114.554 -0.070 0.000 2.061 13 T HA 0.398 4.748 4.350 -0.000 0.000 0.190 13 T C 0.443 175.039 174.700 -0.173 0.000 0.781 13 T CA 0.512 62.534 62.100 -0.130 0.000 1.192 13 T CB 0.758 69.540 68.868 -0.144 0.000 2.891 13 T HN 0.359 nan 8.240 nan 0.000 0.450 14 S N 0.215 116.098 115.700 0.304 0.000 3.118 14 S HA -0.196 4.274 4.470 -0.000 0.000 0.631 14 S C -0.813 173.881 174.600 0.157 0.000 2.944 14 S CA 0.208 58.509 58.200 0.168 0.000 3.398 14 S CB -1.630 61.680 63.200 0.182 0.000 0.312 14 S HN 0.573 nan 8.310 nan 0.000 1.625 15 F N 1.263 121.207 119.950 -0.009 0.000 2.588 15 F HA 0.626 5.153 4.527 -0.000 0.000 0.314 15 F C 0.490 176.285 175.800 -0.008 0.000 1.134 15 F CA 0.081 58.075 58.000 -0.011 0.000 0.961 15 F CB 2.365 41.363 39.000 -0.004 0.000 1.239 15 F HN 0.962 nan 8.300 nan 0.000 0.448 16 S N 1.813 117.612 115.700 0.166 0.000 2.672 16 S HA 0.497 4.967 4.470 -0.000 0.000 0.276 16 S C -2.177 172.488 174.600 0.108 0.000 1.207 16 S CA -1.297 56.964 58.200 0.101 0.000 1.002 16 S CB 1.747 64.982 63.200 0.058 0.000 0.998 16 S HN 0.375 nan 8.310 nan 0.000 0.542 17 P HA -0.161 nan 4.420 nan 0.000 0.217 17 P C 1.552 178.881 177.300 0.048 0.000 1.148 17 P CA 1.756 64.887 63.100 0.053 0.000 0.834 17 P CB -0.148 31.576 31.700 0.040 0.000 0.783 18 S N -2.691 113.042 115.700 0.055 0.000 2.522 18 S HA 0.179 4.649 4.470 -0.000 0.000 0.227 18 S C 1.758 176.396 174.600 0.063 0.000 0.986 18 S CA 0.907 59.137 58.200 0.050 0.000 0.929 18 S CB -0.903 62.326 63.200 0.048 0.000 0.769 18 S HN 0.332 nan 8.310 nan 0.000 0.529 19 G N 1.741 110.603 108.800 0.102 0.000 4.165 19 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.211 19 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.211 19 G C 0.970 176.006 174.900 0.226 0.000 1.469 19 G CA 0.620 45.815 45.100 0.158 0.000 0.964 19 G HN 1.396 nan 8.290 nan 0.000 0.613 20 T N 0.953 115.477 114.554 -0.051 0.000 3.120 20 T HA -0.128 4.222 4.350 -0.000 0.000 0.275 20 T C 1.482 176.163 174.700 -0.032 0.000 1.237 20 T CA 2.135 64.222 62.100 -0.022 0.000 2.854 20 T CB -0.961 67.912 68.868 0.008 0.000 0.685 20 T HN 1.051 nan 8.240 nan 0.000 0.481 21 K N 0.232 120.656 120.400 0.040 0.000 3.206 21 K HA -0.368 3.952 4.320 -0.000 0.000 0.193 21 K C 2.397 179.017 176.600 0.033 0.000 0.835 21 K CA 2.134 58.440 56.287 0.031 0.000 0.815 21 K CB -1.852 30.662 32.500 0.023 0.000 1.707 21 K HN 0.610 nan 8.250 nan 0.000 0.581 22 G N 0.938 109.535 108.800 -0.339 0.000 2.830 22 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.230 22 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.230 22 G C 1.262 175.563 174.900 -0.998 0.000 1.172 22 G CA 1.720 46.399 45.100 -0.702 0.000 0.764 22 G HN 0.348 nan 8.290 nan 0.000 0.640 23 Q N 0.152 119.613 119.800 -0.564 0.000 2.152 23 Q HA -0.072 4.268 4.340 -0.000 0.000 0.206 23 Q C 2.805 178.693 176.000 -0.187 0.000 0.985 23 Q CA 1.241 56.860 55.803 -0.307 0.000 0.863 23 Q CB -0.316 28.337 28.738 -0.141 0.000 0.904 23 Q HN 0.717 nan 8.270 nan 0.000 0.422 24 I N 0.594 121.054 120.570 -0.184 0.000 2.353 24 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 24 I C 1.621 177.714 176.117 -0.040 0.000 1.119 24 I CA 0.819 62.076 61.300 -0.072 0.000 1.417 24 I CB -0.214 37.751 38.000 -0.059 0.000 1.078 24 I HN 0.049 nan 8.210 nan 0.000 0.421 25 D N 0.451 120.780 120.400 -0.119 0.000 2.097 25 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 25 D C 2.143 178.533 176.300 0.149 0.000 0.989 25 D CA 1.554 55.547 54.000 -0.011 0.000 0.827 25 D CB -0.339 40.429 40.800 -0.055 0.000 0.966 25 D HN 0.261 nan 8.370 nan 0.000 0.456 26 Y N 1.253 121.566 120.300 0.022 0.000 2.181 26 Y HA -0.050 4.500 4.550 -0.000 0.000 0.288 26 Y C 2.530 178.448 175.900 0.030 0.000 1.146 26 Y CA 0.251 58.363 58.100 0.021 0.000 1.164 26 Y CB -1.364 37.102 38.460 0.010 0.000 0.982 26 Y HN -0.087 nan 8.280 nan 0.000 0.515 27 A N 0.284 123.214 122.820 0.183 0.000 1.908 27 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 27 A C 2.437 180.098 177.584 0.128 0.000 1.181 27 A CA 1.603 53.719 52.037 0.132 0.000 0.627 27 A CB -1.205 17.857 19.000 0.103 0.000 0.818 27 A HN 0.456 nan 8.150 nan 0.000 0.445 28 L N -0.764 120.532 121.223 0.121 0.000 2.079 28 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 28 L C 2.795 179.729 176.870 0.105 0.000 1.081 28 L CA 1.781 56.689 54.840 0.114 0.000 0.752 28 L CB -0.647 41.476 42.059 0.107 0.000 0.896 28 L HN 0.381 nan 8.230 nan 0.000 0.433 29 T N -0.438 114.187 114.554 0.117 0.000 2.746 29 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 29 T C 1.961 176.704 174.700 0.073 0.000 1.039 29 T CA 1.267 63.422 62.100 0.091 0.000 1.142 29 T CB -0.195 68.730 68.868 0.096 0.000 0.866 29 T HN 0.474 nan 8.240 nan 0.000 0.444 30 A N 1.021 123.892 122.820 0.085 0.000 1.908 30 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 30 A C 2.557 180.186 177.584 0.075 0.000 1.181 30 A CA 1.472 53.554 52.037 0.074 0.000 0.627 30 A CB -1.007 18.045 19.000 0.087 0.000 0.818 30 A HN 0.376 nan 8.150 nan 0.000 0.445 31 V N 0.417 120.384 119.914 0.088 0.000 2.343 31 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 31 V C 2.490 178.612 176.094 0.047 0.000 1.051 31 V CA 2.126 64.475 62.300 0.081 0.000 1.036 31 V CB -0.662 31.219 31.823 0.097 0.000 0.654 31 V HN 0.440 nan 8.190 nan 0.000 0.451 32 K N 0.185 120.612 120.400 0.045 0.000 2.103 32 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 32 K C 2.132 178.738 176.600 0.010 0.000 1.048 32 K CA 1.268 57.570 56.287 0.025 0.000 0.930 32 K CB -0.315 32.203 32.500 0.030 0.000 0.716 32 K HN 0.547 nan 8.250 nan 0.000 0.444 33 Q N -0.112 119.698 119.800 0.017 0.000 2.435 33 Q HA 0.020 4.360 4.340 -0.000 0.000 0.207 33 Q C 1.090 177.090 176.000 -0.001 0.000 0.956 33 Q CA 0.331 56.138 55.803 0.007 0.000 0.917 33 Q CB -0.396 28.350 28.738 0.014 0.000 0.997 33 Q HN 0.170 nan 8.270 nan 0.000 0.497 34 G N 0.901 109.699 108.800 -0.003 0.000 2.594 34 G HA2 0.277 4.237 3.960 -0.000 0.000 0.243 34 G HA3 0.277 4.237 3.960 -0.000 0.000 0.243 34 G C -0.024 174.834 174.900 -0.069 0.000 1.229 34 G CA -0.549 44.532 45.100 -0.031 0.000 0.843 34 G HN 0.037 nan 8.290 nan 0.000 0.578 35 V N 0.691 120.542 119.914 -0.105 0.000 2.872 35 V HA 0.060 4.180 4.120 -0.000 0.000 0.307 35 V C 1.203 177.215 176.094 -0.136 0.000 1.072 35 V CA 0.047 62.282 62.300 -0.109 0.000 1.148 35 V CB 0.999 32.751 31.823 -0.118 0.000 0.954 35 V HN 0.798 nan 8.190 nan 0.000 0.490 36 T N 4.509 119.004 114.554 -0.097 0.000 2.930 36 T HA 0.371 4.721 4.350 -0.000 0.000 0.306 36 T C 0.153 174.787 174.700 -0.109 0.000 1.045 36 T CA -0.106 61.937 62.100 -0.094 0.000 1.134 36 T CB 0.515 69.344 68.868 -0.066 0.000 0.961 36 T HN 0.993 nan 8.240 nan 0.000 0.545 37 S N 2.214 117.845 115.700 -0.115 0.000 2.564 37 S HA 0.836 5.306 4.470 -0.000 0.000 0.274 37 S C -1.174 173.377 174.600 -0.082 0.000 1.124 37 S CA -1.134 57.001 58.200 -0.108 0.000 0.869 37 S CB 1.384 64.484 63.200 -0.166 0.000 1.105 37 S HN 0.643 nan 8.310 nan 0.000 0.472 38 L N -1.668 119.521 121.223 -0.057 0.000 2.491 38 L HA 1.091 5.431 4.340 -0.000 0.000 0.254 38 L C -0.278 176.572 176.870 -0.033 0.000 1.048 38 L CA -0.730 54.073 54.840 -0.060 0.000 0.855 38 L CB 1.107 43.136 42.059 -0.050 0.000 1.466 38 L HN 1.082 nan 8.230 nan 0.000 0.409 39 G N 0.269 109.042 108.800 -0.045 0.000 2.719 39 G HA2 0.785 4.745 3.960 -0.000 0.000 0.298 39 G HA3 0.785 4.745 3.960 -0.000 0.000 0.298 39 G C -1.653 173.245 174.900 -0.003 0.000 1.411 39 G CA -0.582 44.516 45.100 -0.004 0.000 0.991 39 G HN 0.656 nan 8.290 nan 0.000 0.509 40 I N 0.921 121.513 120.570 0.037 0.000 2.534 40 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 40 I C -0.255 175.932 176.117 0.116 0.000 1.077 40 I CA -0.797 60.553 61.300 0.084 0.000 1.051 40 I CB 2.657 40.722 38.000 0.109 0.000 1.234 40 I HN 0.358 nan 8.210 nan 0.000 0.425 41 K N 5.159 125.669 120.400 0.184 0.000 2.211 41 K HA 0.798 5.118 4.320 -0.000 0.000 0.275 41 K C -0.547 176.207 176.600 0.255 0.000 1.024 41 K CA -0.214 56.185 56.287 0.185 0.000 0.887 41 K CB 1.424 34.036 32.500 0.187 0.000 1.084 41 K HN 0.764 nan 8.250 nan 0.000 0.463 42 A N 1.933 124.786 122.820 0.055 0.000 2.352 42 A HA 0.295 4.615 4.320 -0.000 0.000 0.299 42 A C 1.052 178.614 177.584 -0.037 0.000 1.160 42 A CA -0.142 51.887 52.037 -0.014 0.000 0.933 42 A CB 0.501 19.439 19.000 -0.103 0.000 1.387 42 A HN 0.877 nan 8.150 nan 0.000 0.487 43 T N -1.542 112.979 114.554 -0.056 0.000 2.951 43 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 43 T C 0.559 175.254 174.700 -0.008 0.000 1.073 43 T CA 1.389 63.490 62.100 0.001 0.000 1.134 43 T CB -0.381 68.481 68.868 -0.011 0.000 0.884 43 T HN 0.756 nan 8.240 nan 0.000 0.479 44 N N 1.038 119.633 118.700 -0.175 0.000 2.553 44 N HA 0.473 5.213 4.740 -0.000 0.000 0.298 44 N C 0.242 175.239 175.510 -0.855 0.000 1.596 44 N CA -0.089 52.808 53.050 -0.255 0.000 0.910 44 N CB 0.790 39.242 38.487 -0.059 0.000 1.336 44 N HN 0.653 nan 8.380 nan 0.000 0.497 45 G N -0.906 107.019 108.800 -1.458 0.000 2.337 45 G HA2 0.366 4.326 3.960 -0.000 0.000 0.298 45 G HA3 0.366 4.326 3.960 -0.000 0.000 0.298 45 G C -2.301 172.234 174.900 -0.609 0.000 1.335 45 G CA -0.497 43.810 45.100 -1.322 0.000 0.875 45 G HN 0.124 nan 8.290 nan 0.000 0.579 46 V N -0.895 118.861 119.914 -0.265 0.000 3.049 46 V HA 0.841 4.960 4.120 -0.000 0.000 0.309 46 V C -0.686 175.388 176.094 -0.033 0.000 1.148 46 V CA -0.832 61.437 62.300 -0.053 0.000 0.990 46 V CB 1.726 33.603 31.823 0.089 0.000 1.039 46 V HN 1.502 nan 8.190 nan 0.000 0.430 47 V N 5.374 125.285 119.914 -0.005 0.000 2.709 47 V HA 0.752 4.872 4.120 -0.000 0.000 0.308 47 V C -0.964 175.137 176.094 0.012 0.000 1.062 47 V CA -0.477 61.814 62.300 -0.014 0.000 0.901 47 V CB 1.766 33.578 31.823 -0.019 0.000 1.003 47 V HN 0.831 nan 8.190 nan 0.000 0.425 48 I N 4.454 125.029 120.570 0.009 0.000 2.545 48 I HA 1.038 5.208 4.170 -0.000 0.000 0.292 48 I C -0.391 175.733 176.117 0.011 0.000 1.040 48 I CA -0.696 60.621 61.300 0.027 0.000 1.068 48 I CB 1.900 39.942 38.000 0.070 0.000 1.251 48 I HN 0.811 nan 8.210 nan 0.000 0.424 49 A N 3.376 126.199 122.820 0.006 0.000 2.594 49 A HA 0.931 5.251 4.320 -0.000 0.000 0.291 49 A C -0.667 176.908 177.584 -0.016 0.000 1.105 49 A CA -0.493 51.544 52.037 -0.000 0.000 0.694 49 A CB 2.154 21.159 19.000 0.008 0.000 1.291 49 A HN 0.889 nan 8.150 nan 0.000 0.410 50 T N -0.817 113.726 114.554 -0.019 0.000 2.711 50 T HA 0.489 4.839 4.350 -0.000 0.000 0.302 50 T C -1.768 172.921 174.700 -0.017 0.000 1.373 50 T CA -0.337 61.736 62.100 -0.046 0.000 1.000 50 T CB 1.490 70.290 68.868 -0.114 0.000 1.483 50 T HN 0.827 nan 8.240 nan 0.000 0.499 51 E N 1.192 121.376 120.200 -0.027 0.000 2.191 51 E HA 0.372 4.722 4.350 -0.000 0.000 0.278 51 E C -0.744 175.848 176.600 -0.013 0.000 0.972 51 E CA -0.615 55.788 56.400 0.006 0.000 0.804 51 E CB 0.869 30.582 29.700 0.022 0.000 1.110 51 E HN 0.388 nan 8.360 nan 0.000 0.394 52 K N 4.062 124.464 120.400 0.003 0.000 2.180 52 K HA 0.066 4.386 4.320 -0.000 0.000 0.250 52 K C -0.286 176.322 176.600 0.013 0.000 1.135 52 K CA -0.309 55.983 56.287 0.008 0.000 1.037 52 K CB 0.279 32.787 32.500 0.013 0.000 1.624 52 K HN 0.149 nan 8.250 nan 0.000 0.382 53 K N 1.976 122.381 120.400 0.008 0.000 2.146 53 K HA -0.024 4.296 4.320 -0.000 0.000 0.220 53 K C -0.080 176.531 176.600 0.019 0.000 1.227 53 K CA 0.108 56.401 56.287 0.011 0.000 1.185 53 K CB -0.615 31.886 32.500 0.001 0.000 1.333 53 K HN 0.169 nan 8.250 nan 0.000 0.242 54 S N 1.778 117.490 115.700 0.020 0.000 2.596 54 S HA -0.044 4.426 4.470 -0.000 0.000 0.298 54 S C 0.412 175.024 174.600 0.020 0.000 1.255 54 S CA -0.070 58.143 58.200 0.021 0.000 1.083 54 S CB 0.160 63.371 63.200 0.018 0.000 0.837 54 S HN 0.587 nan 8.310 nan 0.000 0.499 55 S N 3.687 119.400 115.700 0.023 0.000 2.803 55 S HA 0.296 4.766 4.470 -0.000 0.000 0.228 55 S C 0.071 174.681 174.600 0.017 0.000 0.953 55 S CA 0.054 58.266 58.200 0.020 0.000 0.983 55 S CB -0.441 62.774 63.200 0.024 0.000 0.784 55 S HN 0.758 nan 8.310 nan 0.000 0.498 56 S N 0.846 116.555 115.700 0.016 0.000 2.798 56 S HA 0.142 4.612 4.470 -0.000 0.000 0.291 56 S C -2.698 171.910 174.600 0.013 0.000 0.894 56 S CA -0.780 57.428 58.200 0.013 0.000 0.838 56 S CB 0.675 63.883 63.200 0.013 0.000 1.047 56 S HN -0.011 nan 8.310 nan 0.000 0.482 57 P HA 0.087 nan 4.420 nan 0.000 0.229 57 P C 1.461 178.767 177.300 0.010 0.000 1.160 57 P CA 0.516 63.622 63.100 0.010 0.000 0.777 57 P CB 0.034 31.739 31.700 0.009 0.000 0.814 58 L N -0.864 120.365 121.223 0.010 0.000 2.291 58 L HA 0.056 4.396 4.340 -0.000 0.000 0.214 58 L C 1.563 178.440 176.870 0.012 0.000 1.120 58 L CA 0.042 54.888 54.840 0.010 0.000 0.799 58 L CB -0.724 41.341 42.059 0.009 0.000 0.925 58 L HN -0.082 nan 8.230 nan 0.000 0.446 59 A N 0.485 123.314 122.820 0.014 0.000 2.406 59 A HA 0.355 4.675 4.320 -0.000 0.000 0.243 59 A C 0.144 177.738 177.584 0.017 0.000 1.082 59 A CA -0.075 51.972 52.037 0.017 0.000 0.786 59 A CB 0.182 19.195 19.000 0.020 0.000 1.029 59 A HN 0.207 nan 8.150 nan 0.000 0.495 60 M N 2.893 122.504 119.600 0.019 0.000 2.208 60 M HA 0.127 4.607 4.480 -0.000 0.000 0.352 60 M C 1.270 177.584 176.300 0.023 0.000 1.137 60 M CA -0.168 55.143 55.300 0.018 0.000 1.091 60 M CB 1.079 33.690 32.600 0.017 0.000 1.309 60 M HN 0.939 nan 8.290 nan 0.000 0.408 61 S N 1.181 116.894 115.700 0.022 0.000 2.423 61 S HA -0.237 4.233 4.470 -0.000 0.000 0.238 61 S C 1.206 175.824 174.600 0.030 0.000 1.028 61 S CA 1.937 60.152 58.200 0.026 0.000 1.000 61 S CB -0.406 62.805 63.200 0.019 0.000 0.797 61 S HN 0.729 nan 8.310 nan 0.000 0.487 62 E N 1.965 122.180 120.200 0.026 0.000 2.107 62 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 62 E C 2.172 178.794 176.600 0.037 0.000 0.982 62 E CA 1.289 57.706 56.400 0.030 0.000 0.809 62 E CB -1.203 28.511 29.700 0.023 0.000 0.756 62 E HN 0.854 nan 8.360 nan 0.000 0.459 63 T N -0.959 113.615 114.554 0.033 0.000 3.320 63 T HA 0.005 4.355 4.350 -0.000 0.000 0.258 63 T C 0.431 175.158 174.700 0.045 0.000 1.176 63 T CA 0.279 62.400 62.100 0.034 0.000 1.037 63 T CB -0.345 68.540 68.868 0.028 0.000 0.958 63 T HN 0.047 nan 8.240 nan 0.000 0.545 64 L N 0.979 122.236 121.223 0.056 0.000 2.568 64 L HA 0.423 4.763 4.340 -0.000 0.000 0.262 64 L C -0.930 175.997 176.870 0.096 0.000 0.980 64 L CA -0.431 54.455 54.840 0.076 0.000 0.882 64 L CB 1.887 43.991 42.059 0.075 0.000 1.198 64 L HN 0.047 nan 8.230 nan 0.000 0.425 65 S N 2.587 118.356 115.700 0.116 0.000 2.499 65 S HA 0.339 4.809 4.470 -0.000 0.000 0.279 65 S C 0.711 175.444 174.600 0.221 0.000 1.219 65 S CA -0.582 57.705 58.200 0.144 0.000 1.062 65 S CB 1.620 64.903 63.200 0.137 0.000 0.978 65 S HN 0.562 nan 8.310 nan 0.000 0.489 66 K N 1.332 121.858 120.400 0.211 0.000 2.352 66 K HA 0.189 4.509 4.320 -0.000 0.000 0.194 66 K C -0.323 176.439 176.600 0.270 0.000 1.038 66 K CA 0.324 56.768 56.287 0.262 0.000 1.023 66 K CB 0.516 33.085 32.500 0.116 0.000 0.840 66 K HN 0.327 nan 8.250 nan 0.000 0.519 67 V N 1.851 121.913 119.914 0.248 0.000 2.370 67 V HA 0.231 4.351 4.120 -0.000 0.000 0.283 67 V C -0.452 175.837 176.094 0.324 0.000 1.023 67 V CA -0.582 61.888 62.300 0.284 0.000 0.857 67 V CB 1.512 33.467 31.823 0.220 0.000 0.985 67 V HN 0.027 nan 8.190 nan 0.000 0.443 68 S N 4.863 120.758 115.700 0.324 0.000 2.536 68 S HA 0.652 5.122 4.470 -0.000 0.000 0.298 68 S C -0.586 173.950 174.600 -0.108 0.000 1.083 68 S CA -0.570 57.706 58.200 0.126 0.000 0.995 68 S CB 2.021 65.249 63.200 0.047 0.000 1.058 68 S HN 0.713 nan 8.310 nan 0.000 0.488 69 L N 3.860 124.810 121.223 -0.455 0.000 2.290 69 L HA 0.422 4.762 4.340 -0.000 0.000 0.284 69 L C -0.010 176.603 176.870 -0.429 0.000 1.078 69 L CA -0.400 53.880 54.840 -0.933 0.000 0.815 69 L CB 0.184 41.577 42.059 -1.110 0.000 1.162 69 L HN 0.766 nan 8.230 nan 0.000 0.435 70 L N 3.593 124.615 121.223 -0.334 0.000 2.388 70 L HA 0.219 4.559 4.340 -0.000 0.000 0.209 70 L C 0.735 177.493 176.870 -0.187 0.000 1.061 70 L CA 0.602 55.327 54.840 -0.192 0.000 0.834 70 L CB 0.075 42.062 42.059 -0.120 0.000 1.029 70 L HN 0.795 nan 8.230 nan 0.000 0.473 71 T N -5.333 109.058 114.554 -0.271 0.000 2.792 71 T HA 0.320 4.670 4.350 -0.000 0.000 0.303 71 T C -2.495 171.961 174.700 -0.405 0.000 1.310 71 T CA -1.375 60.477 62.100 -0.413 0.000 1.007 71 T CB 1.731 70.344 68.868 -0.424 0.000 1.335 71 T HN -0.288 nan 8.240 nan 0.000 0.504 72 P HA 0.115 nan 4.420 nan 0.000 0.236 72 P C -0.051 177.224 177.300 -0.040 0.000 1.172 72 P CA 0.897 63.862 63.100 -0.224 0.000 0.759 72 P CB 0.022 31.600 31.700 -0.204 0.000 0.843 73 D N -0.886 119.483 120.400 -0.052 0.000 2.540 73 D HA 0.282 4.922 4.640 -0.000 0.000 0.229 73 D C 0.472 176.858 176.300 0.143 0.000 1.250 73 D CA 0.046 54.104 54.000 0.097 0.000 0.817 73 D CB 1.018 41.880 40.800 0.103 0.000 1.060 73 D HN 0.255 nan 8.370 nan 0.000 0.508 74 I N 0.373 120.992 120.570 0.080 0.000 2.569 74 I HA 0.550 4.720 4.170 -0.000 0.000 0.290 74 I C 0.080 176.258 176.117 0.101 0.000 1.088 74 I CA -0.916 60.450 61.300 0.109 0.000 1.047 74 I CB 2.621 40.630 38.000 0.015 0.000 1.237 74 I HN -0.184 nan 8.210 nan 0.000 0.421 75 G N 3.444 112.409 108.800 0.274 0.000 2.533 75 G HA2 0.886 4.846 3.960 -0.000 0.000 0.304 75 G HA3 0.886 4.846 3.960 -0.000 0.000 0.304 75 G C -1.713 173.341 174.900 0.257 0.000 1.263 75 G CA -0.670 44.631 45.100 0.335 0.000 0.964 75 G HN 0.788 nan 8.290 nan 0.000 0.479 76 A N -0.592 122.381 122.820 0.256 0.000 2.498 76 A HA 0.904 5.224 4.320 -0.000 0.000 0.298 76 A C -1.284 176.506 177.584 0.344 0.000 1.075 76 A CA -0.792 51.408 52.037 0.272 0.000 0.714 76 A CB 2.151 21.298 19.000 0.246 0.000 1.299 76 A HN 1.845 nan 8.150 nan 0.000 0.407 77 V N 1.037 121.116 119.914 0.275 0.000 3.188 77 V HA 0.865 4.985 4.120 -0.000 0.000 0.305 77 V C -1.769 174.365 176.094 0.067 0.000 1.232 77 V CA -0.430 61.956 62.300 0.142 0.000 1.043 77 V CB 2.392 34.256 31.823 0.069 0.000 1.068 77 V HN 1.701 nan 8.190 nan 0.000 0.439 78 Y N 1.035 121.127 120.300 -0.347 0.000 2.829 78 Y HA 0.900 5.450 4.550 -0.000 0.000 0.322 78 Y C -0.945 174.838 175.900 -0.194 0.000 1.357 78 Y CA -1.270 56.662 58.100 -0.281 0.000 1.081 78 Y CB 1.513 39.687 38.460 -0.477 0.000 1.339 78 Y HN 0.469 nan 8.280 nan 0.000 0.469 79 S N 0.256 115.759 115.700 -0.329 0.000 2.603 79 S HA 0.754 5.224 4.470 -0.000 0.000 0.274 79 S C -0.238 174.388 174.600 0.044 0.000 1.168 79 S CA -0.097 57.915 58.200 -0.314 0.000 0.963 79 S CB 1.124 64.226 63.200 -0.163 0.000 1.078 79 S HN 1.762 nan 8.310 nan 0.000 0.477 80 G N 2.707 111.559 108.800 0.086 0.000 2.217 80 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.173 80 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.173 80 G C -1.257 173.825 174.900 0.303 0.000 1.324 80 G CA -0.938 44.282 45.100 0.201 0.000 1.225 80 G HN 0.601 nan 8.290 nan 0.000 0.494 81 M N 2.697 122.451 119.600 0.257 0.000 2.264 81 M HA 0.370 4.850 4.480 -0.000 0.000 0.340 81 M C 1.762 178.155 176.300 0.155 0.000 1.420 81 M CA 0.592 56.010 55.300 0.196 0.000 1.254 81 M CB 0.890 33.570 32.600 0.133 0.000 1.575 81 M HN 0.861 nan 8.290 nan 0.000 0.452 82 G N 4.000 112.913 108.800 0.187 0.000 2.529 82 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 82 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 82 G C -1.036 173.857 174.900 -0.012 0.000 1.177 82 G CA 0.881 45.992 45.100 0.018 0.000 0.773 82 G HN 0.512 nan 8.290 nan 0.000 0.573 83 P HA -0.017 nan 4.420 nan 0.000 0.216 83 P C 1.081 178.408 177.300 0.045 0.000 1.150 83 P CA 1.397 64.517 63.100 0.033 0.000 0.837 83 P CB 0.021 31.742 31.700 0.035 0.000 0.786 84 D N -2.157 118.296 120.400 0.089 0.000 2.144 84 D HA -0.180 4.460 4.640 -0.000 0.000 0.200 84 D C 1.782 178.166 176.300 0.141 0.000 0.978 84 D CA 1.006 55.132 54.000 0.211 0.000 0.833 84 D CB -0.963 40.023 40.800 0.311 0.000 0.961 84 D HN 0.206 nan 8.370 nan 0.000 0.470 85 Y N 1.515 121.709 120.300 -0.177 0.000 2.181 85 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 85 Y C 2.345 178.105 175.900 -0.234 0.000 1.146 85 Y CA 1.573 59.467 58.100 -0.344 0.000 1.164 85 Y CB -0.123 37.769 38.460 -0.947 0.000 0.982 85 Y HN -0.206 nan 8.280 nan 0.000 0.515 86 R N 0.134 120.485 120.500 -0.249 0.000 2.083 86 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 86 R C 2.331 178.498 176.300 -0.223 0.000 1.137 86 R CA 2.323 58.259 56.100 -0.274 0.000 0.951 86 R CB -0.680 29.563 30.300 -0.095 0.000 0.851 86 R HN 0.462 nan 8.270 nan 0.000 0.434 87 V N -1.130 118.723 119.914 -0.101 0.000 2.626 87 V HA -0.125 3.995 4.120 -0.000 0.000 0.252 87 V C 2.071 178.100 176.094 -0.108 0.000 1.067 87 V CA 1.428 63.697 62.300 -0.053 0.000 1.081 87 V CB -0.514 31.343 31.823 0.058 0.000 0.686 87 V HN 0.267 nan 8.190 nan 0.000 0.468 88 L N -0.183 120.927 121.223 -0.188 0.000 2.093 88 L HA -0.086 4.253 4.340 -0.000 0.000 0.208 88 L C 2.691 179.383 176.870 -0.296 0.000 1.085 88 L CA 1.496 56.154 54.840 -0.304 0.000 0.755 88 L CB -0.371 41.450 42.059 -0.397 0.000 0.904 88 L HN 0.274 nan 8.230 nan 0.000 0.435 89 V N -0.446 119.231 119.914 -0.396 0.000 2.358 89 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 89 V C 2.099 178.055 176.094 -0.229 0.000 1.047 89 V CA 1.757 63.834 62.300 -0.371 0.000 1.035 89 V CB -0.504 30.998 31.823 -0.534 0.000 0.658 89 V HN 0.436 nan 8.190 nan 0.000 0.452 90 D N 0.307 120.591 120.400 -0.194 0.000 2.092 90 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 90 D C 2.252 178.488 176.300 -0.106 0.000 0.994 90 D CA 1.382 55.304 54.000 -0.130 0.000 0.828 90 D CB -0.206 40.535 40.800 -0.100 0.000 0.963 90 D HN 0.429 nan 8.370 nan 0.000 0.450 91 K N 0.521 120.859 120.400 -0.104 0.000 2.097 91 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 91 K C 2.353 178.904 176.600 -0.082 0.000 1.049 91 K CA 0.927 57.167 56.287 -0.080 0.000 0.933 91 K CB -0.034 32.419 32.500 -0.078 0.000 0.717 91 K HN -0.061 nan 8.250 nan 0.000 0.442 92 S N 0.876 116.507 115.700 -0.115 0.000 2.368 92 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 92 S C 1.855 176.423 174.600 -0.053 0.000 1.030 92 S CA 1.144 59.284 58.200 -0.099 0.000 0.999 92 S CB -0.115 63.006 63.200 -0.132 0.000 0.844 92 S HN 0.272 nan 8.310 nan 0.000 0.459 93 R N 1.071 121.533 120.500 -0.063 0.000 2.092 93 R HA 0.013 4.353 4.340 -0.000 0.000 0.231 93 R C 2.415 178.737 176.300 0.038 0.000 1.119 93 R CA 1.131 57.221 56.100 -0.015 0.000 0.970 93 R CB -0.132 30.127 30.300 -0.069 0.000 0.864 93 R HN 0.296 nan 8.270 nan 0.000 0.440 94 K N 0.515 120.906 120.400 -0.016 0.000 2.062 94 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 94 K C 1.941 178.580 176.600 0.065 0.000 1.051 94 K CA 0.816 57.099 56.287 -0.007 0.000 0.941 94 K CB 0.008 32.486 32.500 -0.037 0.000 0.719 94 K HN 0.021 nan 8.250 nan 0.000 0.440 95 V N 1.207 121.146 119.914 0.041 0.000 2.626 95 V HA -0.167 3.953 4.120 -0.000 0.000 0.252 95 V C 2.108 178.262 176.094 0.100 0.000 1.067 95 V CA 1.870 64.201 62.300 0.051 0.000 1.081 95 V CB -0.288 31.540 31.823 0.008 0.000 0.686 95 V HN 0.465 nan 8.190 nan 0.000 0.468 96 A N -1.346 121.548 122.820 0.124 0.000 1.972 96 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 96 A C 1.889 179.588 177.584 0.191 0.000 1.169 96 A CA 2.167 54.295 52.037 0.153 0.000 0.635 96 A CB -0.651 18.456 19.000 0.178 0.000 0.810 96 A HN 0.740 nan 8.150 nan 0.000 0.446 97 H N -0.498 118.624 119.070 0.087 0.000 2.287 97 H HA -0.027 4.529 4.556 -0.000 0.000 0.309 97 H C 2.735 178.082 175.328 0.032 0.000 1.059 97 H CA 2.323 58.405 56.048 0.056 0.000 1.357 97 H CB -0.653 29.131 29.762 0.037 0.000 1.409 97 H HN 0.578 nan 8.280 nan 0.000 0.515 98 T N -2.004 112.646 114.554 0.160 0.000 2.720 98 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 98 T C 1.912 176.635 174.700 0.037 0.000 1.037 98 T CA 1.712 63.852 62.100 0.068 0.000 1.144 98 T CB -0.494 68.400 68.868 0.044 0.000 0.864 98 T HN 0.109 nan 8.240 nan 0.000 0.444 99 S N -0.620 115.126 115.700 0.076 0.000 2.577 99 S HA 0.369 4.839 4.470 -0.000 0.000 0.219 99 S C 0.346 175.039 174.600 0.155 0.000 0.962 99 S CA -0.489 57.759 58.200 0.079 0.000 0.921 99 S CB -0.081 63.174 63.200 0.093 0.000 0.789 99 S HN 0.672 nan 8.310 nan 0.000 0.497 100 Y N 0.439 120.740 120.300 0.000 0.000 3.315 100 Y HA 0.309 4.859 4.550 -0.000 0.000 0.189 100 Y C 1.660 177.554 175.900 -0.011 0.000 0.984 100 Y CA 0.078 58.215 58.100 0.062 0.000 1.679 100 Y CB -0.093 38.423 38.460 0.093 0.000 1.450 100 Y HN -0.092 nan 8.280 nan 0.000 0.351 101 K N 0.986 121.456 120.400 0.117 0.000 2.097 101 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 101 K C 0.921 177.424 176.600 -0.161 0.000 1.049 101 K CA 1.267 57.479 56.287 -0.124 0.000 0.933 101 K CB -0.077 32.126 32.500 -0.494 0.000 0.717 101 K HN 0.222 nan 8.250 nan 0.000 0.442 102 R N 0.650 121.076 120.500 -0.124 0.000 2.535 102 R HA -0.031 4.309 4.340 -0.000 0.000 0.233 102 R C 0.270 176.452 176.300 -0.196 0.000 1.202 102 R CA -0.076 55.952 56.100 -0.120 0.000 1.205 102 R CB -0.324 29.941 30.300 -0.059 0.000 1.153 102 R HN 0.290 nan 8.270 nan 0.000 0.512 103 Y N 0.548 120.677 120.300 -0.285 0.000 2.604 103 Y HA -0.260 4.290 4.550 -0.000 0.000 0.262 103 Y C 1.931 177.737 175.900 -0.155 0.000 1.190 103 Y CA 1.109 59.060 58.100 -0.247 0.000 1.583 103 Y CB -1.009 37.226 38.460 -0.375 0.000 0.958 103 Y HN 0.455 nan 8.280 nan 0.000 0.631 104 G N 0.072 108.843 108.800 -0.050 0.000 2.179 104 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 104 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 104 G C -0.060 174.800 174.900 -0.066 0.000 1.010 104 G CA 0.531 45.590 45.100 -0.068 0.000 0.736 104 G HN 0.615 nan 8.290 nan 0.000 0.513 105 E N -1.289 118.899 120.200 -0.020 0.000 2.413 105 E HA 0.590 4.940 4.350 -0.000 0.000 0.277 105 E C -0.908 175.714 176.600 0.036 0.000 0.958 105 E CA -1.426 54.970 56.400 -0.005 0.000 0.779 105 E CB 1.046 30.821 29.700 0.125 0.000 1.278 105 E HN 0.094 nan 8.360 nan 0.000 0.456 106 Y N 1.188 121.545 120.300 0.094 0.000 2.379 106 Y HA 0.192 4.742 4.550 -0.000 0.000 0.337 106 Y C -1.666 174.125 175.900 -0.182 0.000 1.238 106 Y CA -1.349 56.747 58.100 -0.008 0.000 1.405 106 Y CB 0.216 38.646 38.460 -0.050 0.000 1.310 106 Y HN 0.346 nan 8.280 nan 0.000 0.569 107 P HA 0.091 nan 4.420 nan 0.000 0.274 107 P C -2.654 174.367 177.300 -0.466 0.000 1.231 107 P CA -1.441 61.004 63.100 -1.092 0.000 0.790 107 P CB 0.613 31.734 31.700 -0.965 0.000 0.951 108 P HA 0.048 nan 4.420 nan 0.000 0.274 108 P C 0.898 178.092 177.300 -0.178 0.000 1.231 108 P CA 0.000 62.985 63.100 -0.192 0.000 0.790 108 P CB 0.285 31.904 31.700 -0.135 0.000 0.951 109 T N 2.004 116.504 114.554 -0.091 0.000 2.592 109 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 109 T C 1.673 176.238 174.700 -0.225 0.000 1.060 109 T CA 2.562 64.621 62.100 -0.070 0.000 1.167 109 T CB -0.731 68.195 68.868 0.098 0.000 0.863 109 T HN 0.618 nan 8.240 nan 0.000 0.431 110 K N 1.585 121.842 120.400 -0.240 0.000 2.063 110 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 110 K C 2.350 178.705 176.600 -0.408 0.000 1.048 110 K CA 1.473 57.476 56.287 -0.473 0.000 0.928 110 K CB -0.759 31.626 32.500 -0.191 0.000 0.713 110 K HN 0.290 nan 8.250 nan 0.000 0.442 111 L N 0.571 121.635 121.223 -0.264 0.000 2.046 111 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 111 L C 2.652 179.374 176.870 -0.247 0.000 1.077 111 L CA 0.558 55.265 54.840 -0.220 0.000 0.747 111 L CB -0.470 41.483 42.059 -0.177 0.000 0.896 111 L HN 0.197 nan 8.230 nan 0.000 0.432 112 L N -0.462 120.603 121.223 -0.264 0.000 2.046 112 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 112 L C 2.381 179.089 176.870 -0.270 0.000 1.077 112 L CA 1.593 56.302 54.840 -0.218 0.000 0.747 112 L CB -0.432 41.520 42.059 -0.179 0.000 0.896 112 L HN -0.091 nan 8.230 nan 0.000 0.432 113 V N -1.119 118.564 119.914 -0.384 0.000 2.332 113 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 113 V C 2.775 178.473 176.094 -0.660 0.000 1.055 113 V CA 1.865 63.853 62.300 -0.521 0.000 1.038 113 V CB -0.731 30.632 31.823 -0.766 0.000 0.651 113 V HN 0.621 nan 8.190 nan 0.000 0.450 114 S N -0.962 114.330 115.700 -0.680 0.000 2.383 114 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 114 S C 2.023 176.461 174.600 -0.270 0.000 1.030 114 S CA 1.572 59.449 58.200 -0.538 0.000 1.002 114 S CB -0.235 62.794 63.200 -0.284 0.000 0.829 114 S HN 0.620 nan 8.310 nan 0.000 0.467 115 E N 0.693 120.764 120.200 -0.214 0.000 2.028 115 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 115 E C 2.319 178.838 176.600 -0.134 0.000 0.988 115 E CA 1.179 57.504 56.400 -0.126 0.000 0.799 115 E CB -0.832 28.812 29.700 -0.093 0.000 0.755 115 E HN 0.439 nan 8.360 nan 0.000 0.447 116 V N 1.877 121.683 119.914 -0.180 0.000 2.287 116 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 116 V C 2.503 178.500 176.094 -0.163 0.000 1.053 116 V CA 1.919 64.111 62.300 -0.180 0.000 1.027 116 V CB -1.044 30.665 31.823 -0.190 0.000 0.646 116 V HN 0.249 nan 8.190 nan 0.000 0.447 117 A N -0.299 122.417 122.820 -0.172 0.000 1.940 117 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 117 A C 2.372 179.946 177.584 -0.018 0.000 1.176 117 A CA 2.331 54.323 52.037 -0.074 0.000 0.631 117 A CB -0.534 18.450 19.000 -0.026 0.000 0.814 117 A HN 0.547 nan 8.150 nan 0.000 0.446 118 K N -0.300 120.081 120.400 -0.032 0.000 2.026 118 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 118 K C 1.857 178.464 176.600 0.010 0.000 1.048 118 K CA 1.590 57.879 56.287 0.004 0.000 0.929 118 K CB -0.321 32.178 32.500 -0.003 0.000 0.713 118 K HN 0.514 nan 8.250 nan 0.000 0.439 119 I N 0.898 121.455 120.570 -0.023 0.000 2.208 119 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 119 I C 2.465 178.620 176.117 0.063 0.000 1.097 119 I CA 1.400 62.699 61.300 -0.002 0.000 1.363 119 I CB -0.150 37.799 38.000 -0.085 0.000 1.051 119 I HN 0.283 nan 8.210 nan 0.000 0.413 120 M N -0.545 119.051 119.600 -0.006 0.000 2.132 120 M HA -0.200 4.280 4.480 -0.000 0.000 0.263 120 M C 2.390 178.778 176.300 0.147 0.000 1.065 120 M CA 1.406 56.768 55.300 0.103 0.000 1.122 120 M CB -0.486 32.117 32.600 0.005 0.000 1.365 120 M HN 0.225 nan 8.290 nan 0.000 0.411 121 Q N 1.309 121.161 119.800 0.086 0.000 2.135 121 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 121 Q C 1.436 177.481 176.000 0.074 0.000 0.981 121 Q CA 1.869 57.718 55.803 0.076 0.000 0.856 121 Q CB -0.131 28.646 28.738 0.064 0.000 0.902 121 Q HN 0.588 nan 8.270 nan 0.000 0.425 122 E N -0.239 120.011 120.200 0.083 0.000 2.150 122 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 122 E C 1.566 178.208 176.600 0.069 0.000 0.985 122 E CA 0.936 57.378 56.400 0.071 0.000 0.814 122 E CB -0.105 29.636 29.700 0.070 0.000 0.752 122 E HN 0.416 nan 8.360 nan 0.000 0.466 123 A N 0.235 123.123 122.820 0.113 0.000 2.239 123 A HA -0.037 4.283 4.320 -0.000 0.000 0.209 123 A C 1.820 179.413 177.584 0.014 0.000 1.171 123 A CA 0.904 52.973 52.037 0.055 0.000 0.768 123 A CB -0.140 18.908 19.000 0.080 0.000 0.790 123 A HN 0.084 nan 8.150 nan 0.000 0.478 124 T N -1.760 112.811 114.554 0.028 0.000 3.001 124 T HA 0.132 4.482 4.350 -0.000 0.000 0.251 124 T C 1.551 176.231 174.700 -0.033 0.000 1.040 124 T CA 0.947 63.042 62.100 -0.008 0.000 0.985 124 T CB 0.209 69.082 68.868 0.009 0.000 1.011 124 T HN 0.667 nan 8.240 nan 0.000 0.509 125 Q N -0.369 119.426 119.800 -0.008 0.000 2.237 125 Q HA 0.284 4.624 4.340 -0.000 0.000 0.254 125 Q C 0.193 176.197 176.000 0.006 0.000 0.771 125 Q CA -0.023 55.776 55.803 -0.006 0.000 0.958 125 Q CB 0.766 29.511 28.738 0.012 0.000 1.202 125 Q HN 0.200 nan 8.270 nan 0.000 0.492 126 S N 0.569 116.276 115.700 0.012 0.000 2.572 126 S HA 0.317 4.787 4.470 -0.000 0.000 0.267 126 S C 0.413 175.022 174.600 0.014 0.000 1.361 126 S CA 0.164 58.374 58.200 0.016 0.000 1.009 126 S CB 0.717 63.928 63.200 0.017 0.000 0.888 126 S HN 0.438 nan 8.310 nan 0.000 0.553 127 G N -0.541 108.274 108.800 0.025 0.000 2.467 127 G HA2 0.449 4.409 3.960 -0.000 0.000 0.257 127 G HA3 0.449 4.409 3.960 -0.000 0.000 0.257 127 G C 0.983 175.909 174.900 0.042 0.000 1.227 127 G CA -0.162 44.963 45.100 0.042 0.000 0.835 127 G HN 1.450 nan 8.290 nan 0.000 0.556 128 G N -1.081 107.762 108.800 0.071 0.000 2.258 128 G HA2 0.054 4.014 3.960 -0.000 0.000 0.274 128 G HA3 0.054 4.014 3.960 -0.000 0.000 0.274 128 G C 0.345 175.194 174.900 -0.085 0.000 1.021 128 G CA 1.198 46.313 45.100 0.025 0.000 0.798 128 G HN 2.001 nan 8.290 nan 0.000 0.507 129 V N -3.899 115.969 119.914 -0.076 0.000 3.158 129 V HA 1.005 5.125 4.120 -0.000 0.000 0.311 129 V C -0.095 175.929 176.094 -0.117 0.000 1.181 129 V CA -0.955 61.273 62.300 -0.118 0.000 1.054 129 V CB 1.848 33.599 31.823 -0.119 0.000 1.085 129 V HN 0.941 nan 8.190 nan 0.000 0.446 130 R N 0.390 120.799 120.500 -0.152 0.000 2.778 130 R HA 0.820 5.160 4.340 -0.000 0.000 0.277 130 R C -2.994 173.208 176.300 -0.163 0.000 0.977 130 R CA -1.859 54.165 56.100 -0.127 0.000 0.950 130 R CB 1.444 31.678 30.300 -0.110 0.000 1.165 130 R HN 0.507 nan 8.270 nan 0.000 0.474 131 P HA 0.015 nan 4.420 nan 0.000 0.271 131 P C -0.947 176.311 177.300 -0.070 0.000 1.233 131 P CA -0.106 62.971 63.100 -0.038 0.000 0.789 131 P CB 0.284 31.996 31.700 0.021 0.000 0.951 132 F N 0.034 119.995 119.950 0.019 0.000 2.471 132 F HA 0.300 4.827 4.527 -0.000 0.000 0.353 132 F C 1.785 177.615 175.800 0.050 0.000 1.113 132 F CA 0.589 58.606 58.000 0.029 0.000 1.262 132 F CB 0.144 39.163 39.000 0.031 0.000 1.146 132 F HN 0.278 nan 8.300 nan 0.000 0.578 133 G N 2.724 111.651 108.800 0.210 0.000 3.741 133 G HA2 0.449 4.409 3.960 -0.000 0.000 0.263 133 G HA3 0.449 4.409 3.960 -0.000 0.000 0.263 133 G C -0.757 174.264 174.900 0.202 0.000 1.175 133 G CA 0.036 45.238 45.100 0.169 0.000 1.642 133 G HN 0.614 nan 8.290 nan 0.000 0.644 134 V N -3.470 116.582 119.914 0.230 0.000 3.206 134 V HA 0.907 5.027 4.120 -0.000 0.000 0.305 134 V C -0.820 175.392 176.094 0.195 0.000 1.257 134 V CA -0.968 61.473 62.300 0.235 0.000 1.057 134 V CB 1.977 33.962 31.823 0.270 0.000 1.075 134 V HN 0.009 nan 8.190 nan 0.000 0.443 135 S N 1.958 117.774 115.700 0.193 0.000 2.538 135 S HA 0.847 5.317 4.470 -0.000 0.000 0.288 135 S C -0.824 173.878 174.600 0.170 0.000 1.108 135 S CA -0.631 57.664 58.200 0.158 0.000 0.971 135 S CB 1.301 64.584 63.200 0.139 0.000 1.041 135 S HN 0.786 nan 8.310 nan 0.000 0.483 136 L N 2.909 124.226 121.223 0.157 0.000 2.333 136 L HA 0.668 5.008 4.340 -0.000 0.000 0.269 136 L C -1.004 175.960 176.870 0.157 0.000 1.010 136 L CA -0.908 54.038 54.840 0.177 0.000 0.818 136 L CB 1.186 43.356 42.059 0.185 0.000 1.306 136 L HN 0.349 nan 8.230 nan 0.000 0.430 137 L N 3.424 124.739 121.223 0.154 0.000 2.325 137 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 137 L C -0.776 176.202 176.870 0.180 0.000 1.004 137 L CA -0.314 54.619 54.840 0.156 0.000 0.823 137 L CB 2.046 44.162 42.059 0.096 0.000 1.236 137 L HN 0.480 nan 8.230 nan 0.000 0.415 138 I N 2.962 123.657 120.570 0.208 0.000 2.433 138 I HA 0.641 4.811 4.170 -0.000 0.000 0.292 138 I C -0.071 176.191 176.117 0.241 0.000 1.001 138 I CA -0.392 61.028 61.300 0.200 0.000 1.119 138 I CB 2.081 40.166 38.000 0.142 0.000 1.289 138 I HN 0.613 nan 8.210 nan 0.000 0.438 139 A N 4.432 127.388 122.820 0.227 0.000 2.371 139 A HA 0.981 5.301 4.320 -0.000 0.000 0.311 139 A C -0.299 177.438 177.584 0.256 0.000 1.068 139 A CA -0.420 51.761 52.037 0.240 0.000 0.744 139 A CB 1.704 20.826 19.000 0.204 0.000 1.239 139 A HN 0.867 nan 8.150 nan 0.000 0.435 140 G N 0.281 109.247 108.800 0.277 0.000 2.606 140 G HA2 0.579 4.539 3.960 -0.000 0.000 0.300 140 G HA3 0.579 4.539 3.960 -0.000 0.000 0.300 140 G C -1.787 173.289 174.900 0.294 0.000 1.360 140 G CA -0.388 44.872 45.100 0.266 0.000 0.783 140 G HN 1.125 nan 8.290 nan 0.000 0.484 141 H N 0.016 119.135 119.070 0.082 0.000 2.930 141 H HA 0.627 5.182 4.556 -0.000 0.000 0.371 141 H C -1.845 173.431 175.328 -0.086 0.000 1.169 141 H CA -0.226 55.760 56.048 -0.104 0.000 1.157 141 H CB 2.646 32.202 29.762 -0.343 0.000 1.789 141 H HN 0.774 nan 8.280 nan 0.000 0.547 142 D N 1.671 121.609 120.400 -0.771 0.000 2.837 142 D HA 0.081 4.721 4.640 -0.000 0.000 0.220 142 D C 0.714 176.721 176.300 -0.488 0.000 1.236 142 D CA -0.730 53.051 54.000 -0.365 0.000 0.838 142 D CB 1.433 42.159 40.800 -0.124 0.000 1.647 142 D HN 0.547 nan 8.370 nan 0.000 0.486 143 E N 0.753 120.860 120.200 -0.154 0.000 2.136 143 E HA -0.266 4.084 4.350 -0.000 0.000 0.202 143 E C 0.493 176.924 176.600 -0.282 0.000 1.019 143 E CA 1.588 57.893 56.400 -0.158 0.000 0.819 143 E CB -0.072 29.581 29.700 -0.078 0.000 0.739 143 E HN 0.587 nan 8.360 nan 0.000 0.458 144 F N -0.386 119.491 119.950 -0.122 0.000 2.765 144 F HA 0.165 4.692 4.527 -0.000 0.000 0.302 144 F C 1.592 177.336 175.800 -0.094 0.000 1.111 144 F CA 0.218 58.167 58.000 -0.085 0.000 1.359 144 F CB 0.377 39.344 39.000 -0.055 0.000 1.097 144 F HN 0.017 nan 8.300 nan 0.000 0.577 145 N N -0.884 117.800 118.700 -0.027 0.000 2.145 145 N HA 0.206 4.946 4.740 -0.000 0.000 0.219 145 N C 1.320 176.754 175.510 -0.127 0.000 1.266 145 N CA 0.841 53.869 53.050 -0.037 0.000 0.902 145 N CB 1.142 39.630 38.487 0.002 0.000 1.078 145 N HN 0.285 nan 8.380 nan 0.000 0.513 146 G N 1.746 110.337 108.800 -0.349 0.000 2.550 146 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.277 146 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.277 146 G C -0.349 174.272 174.900 -0.464 0.000 1.190 146 G CA -0.108 44.727 45.100 -0.441 0.000 0.971 146 G HN 0.165 nan 8.290 nan 0.000 0.559 147 F N -0.268 119.753 119.950 0.118 0.000 2.375 147 F HA 0.817 5.344 4.527 -0.000 0.000 0.317 147 F C 0.599 176.459 175.800 0.100 0.000 1.124 147 F CA -0.135 57.959 58.000 0.157 0.000 1.050 147 F CB 1.562 40.672 39.000 0.183 0.000 1.314 147 F HN 0.629 nan 8.300 nan 0.000 0.511 148 L N 1.227 122.439 121.223 -0.018 0.000 2.666 148 L HA 0.470 4.810 4.340 -0.000 0.000 0.259 148 L C -2.228 174.589 176.870 -0.088 0.000 0.919 148 L CA -0.614 54.266 54.840 0.067 0.000 0.927 148 L CB 1.158 43.279 42.059 0.103 0.000 1.423 148 L HN 0.526 nan 8.230 nan 0.000 0.426 149 Y N 2.171 122.604 120.300 0.222 0.000 2.576 149 Y HA 0.692 5.242 4.550 -0.000 0.000 0.346 149 Y C -0.513 175.555 175.900 0.280 0.000 1.018 149 Y CA -0.455 57.795 58.100 0.250 0.000 1.050 149 Y CB 2.218 40.757 38.460 0.131 0.000 1.280 149 Y HN 0.645 nan 8.280 nan 0.000 0.474 150 Q N 1.617 121.719 119.800 0.503 0.000 2.353 150 Q HA 0.764 5.104 4.340 -0.000 0.000 0.268 150 Q C -2.117 173.948 176.000 0.109 0.000 1.045 150 Q CA -0.852 55.173 55.803 0.369 0.000 0.811 150 Q CB 2.069 31.208 28.738 0.669 0.000 1.305 150 Q HN 0.597 nan 8.270 nan 0.000 0.447 151 V N 3.279 123.242 119.914 0.082 0.000 2.531 151 V HA 0.378 4.498 4.120 -0.000 0.000 0.301 151 V C -0.813 175.308 176.094 0.046 0.000 1.034 151 V CA -0.887 61.415 62.300 0.003 0.000 0.865 151 V CB 1.796 33.618 31.823 -0.001 0.000 0.995 151 V HN 0.794 nan 8.190 nan 0.000 0.424 152 D N 4.937 125.356 120.400 0.033 0.000 2.326 152 D HA 0.430 5.070 4.640 -0.000 0.000 0.251 152 D C -1.720 174.642 176.300 0.104 0.000 1.023 152 D CA -1.969 52.097 54.000 0.109 0.000 0.966 152 D CB 1.828 42.732 40.800 0.174 0.000 1.156 152 D HN 0.171 nan 8.370 nan 0.000 0.494 153 P HA -0.165 nan 4.420 nan 0.000 0.218 153 P C 1.149 178.519 177.300 0.116 0.000 1.146 153 P CA 1.437 64.622 63.100 0.141 0.000 0.813 153 P CB 0.181 31.964 31.700 0.137 0.000 0.778 154 S N -2.209 113.550 115.700 0.098 0.000 2.428 154 S HA 0.100 4.570 4.470 -0.000 0.000 0.230 154 S C 1.776 176.423 174.600 0.077 0.000 1.014 154 S CA 1.074 59.320 58.200 0.077 0.000 0.957 154 S CB -1.077 62.172 63.200 0.083 0.000 0.784 154 S HN 0.282 nan 8.310 nan 0.000 0.499 155 G N 0.117 108.963 108.800 0.078 0.000 2.192 155 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.193 155 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.193 155 G C 0.096 175.053 174.900 0.094 0.000 0.999 155 G CA -0.020 45.127 45.100 0.077 0.000 0.659 155 G HN 0.624 nan 8.290 nan 0.000 0.503 156 S N 0.190 115.917 115.700 0.044 0.000 2.592 156 S HA 0.679 5.149 4.470 -0.000 0.000 0.271 156 S C -0.284 174.164 174.600 -0.254 0.000 1.326 156 S CA 0.526 58.690 58.200 -0.060 0.000 1.024 156 S CB 0.683 63.919 63.200 0.059 0.000 0.921 156 S HN 1.200 nan 8.310 nan 0.000 0.527 157 Y N -0.577 119.400 120.300 -0.540 0.000 2.552 157 Y HA 0.788 5.338 4.550 -0.000 0.000 0.337 157 Y C -1.557 173.934 175.900 -0.681 0.000 1.094 157 Y CA -1.923 55.721 58.100 -0.761 0.000 1.028 157 Y CB 0.730 39.011 38.460 -0.297 0.000 1.321 157 Y HN 0.510 nan 8.280 nan 0.000 0.456 158 F N 0.557 120.670 119.950 0.271 0.000 2.619 158 F HA 0.783 5.310 4.527 -0.000 0.000 0.308 158 F C -3.105 172.639 175.800 -0.094 0.000 1.097 158 F CA -2.946 55.052 58.000 -0.003 0.000 0.953 158 F CB 1.795 40.606 39.000 -0.316 0.000 1.287 158 F HN 0.288 nan 8.300 nan 0.000 0.446 159 P HA 0.252 nan 4.420 nan 0.000 0.284 159 P C -1.618 175.402 177.300 -0.467 0.000 1.253 159 P CA -0.023 62.777 63.100 -0.500 0.000 0.800 159 P CB 1.087 32.508 31.700 -0.465 0.000 0.961 160 W N 1.822 123.003 121.300 -0.198 0.000 2.962 160 W HA 0.434 5.094 4.660 -0.000 0.000 0.341 160 W C 1.375 177.749 176.519 -0.241 0.000 1.155 160 W CA -0.559 56.682 57.345 -0.173 0.000 1.165 160 W CB 1.914 31.311 29.460 -0.104 0.000 1.435 160 W HN 0.262 nan 8.180 nan 0.000 0.546 161 K N 1.310 121.663 120.400 -0.078 0.000 2.242 161 K HA 0.474 4.794 4.320 -0.000 0.000 0.200 161 K C 0.214 176.574 176.600 -0.399 0.000 1.050 161 K CA 0.689 56.719 56.287 -0.428 0.000 0.981 161 K CB 0.490 32.273 32.500 -1.196 0.000 0.795 161 K HN 0.341 nan 8.250 nan 0.000 0.477 162 A N 0.157 122.802 122.820 -0.292 0.000 2.594 162 A HA 0.550 4.870 4.320 -0.000 0.000 0.296 162 A C -0.948 176.462 177.584 -0.291 0.000 1.056 162 A CA -0.547 51.355 52.037 -0.225 0.000 0.693 162 A CB 1.783 20.631 19.000 -0.253 0.000 1.278 162 A HN -0.058 nan 8.150 nan 0.000 0.408 163 T N -0.752 113.593 114.554 -0.349 0.000 2.700 163 T HA 0.827 5.177 4.350 -0.000 0.000 0.307 163 T C -1.612 172.870 174.700 -0.364 0.000 1.580 163 T CA 0.469 62.220 62.100 -0.582 0.000 0.992 163 T CB 1.306 69.363 68.868 -1.351 0.000 1.577 163 T HN 2.507 nan 8.240 nan 0.000 0.496 164 A N 1.528 124.137 122.820 -0.351 0.000 2.549 164 A HA 0.892 5.212 4.320 -0.000 0.000 0.297 164 A C -1.109 176.368 177.584 -0.178 0.000 1.061 164 A CA -0.781 51.135 52.037 -0.202 0.000 0.690 164 A CB 1.045 19.966 19.000 -0.132 0.000 1.287 164 A HN 1.193 nan 8.150 nan 0.000 0.402 165 I N -1.252 119.248 120.570 -0.116 0.000 2.934 165 I HA 0.960 5.130 4.170 -0.000 0.000 0.306 165 I C 0.400 176.477 176.117 -0.067 0.000 1.110 165 I CA -0.354 60.903 61.300 -0.072 0.000 1.019 165 I CB 2.054 40.034 38.000 -0.034 0.000 1.227 165 I HN 1.948 nan 8.210 nan 0.000 0.434 166 G N 2.825 111.600 108.800 -0.042 0.000 2.548 166 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.208 166 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.208 166 G C 0.140 175.018 174.900 -0.038 0.000 1.308 166 G CA 0.099 45.171 45.100 -0.046 0.000 0.924 166 G HN 0.966 nan 8.290 nan 0.000 0.540 167 K N -0.204 120.172 120.400 -0.041 0.000 1.988 167 K HA -0.176 4.144 4.320 -0.000 0.000 0.231 167 K C 2.169 178.748 176.600 -0.035 0.000 1.044 167 K CA 2.355 58.622 56.287 -0.034 0.000 1.013 167 K CB -0.742 31.735 32.500 -0.039 0.000 0.736 167 K HN 1.013 nan 8.250 nan 0.000 0.446 168 G N -0.154 108.620 108.800 -0.044 0.000 3.782 168 G HA2 0.072 4.032 3.960 -0.000 0.000 0.288 168 G HA3 0.072 4.032 3.960 -0.000 0.000 0.288 168 G C 0.886 175.759 174.900 -0.044 0.000 1.300 168 G CA 0.247 45.321 45.100 -0.043 0.000 1.261 168 G HN 0.370 nan 8.290 nan 0.000 0.591 169 S N -0.347 115.325 115.700 -0.046 0.000 2.368 169 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 169 S C 2.296 176.863 174.600 -0.054 0.000 1.030 169 S CA 1.386 59.550 58.200 -0.060 0.000 0.999 169 S CB -0.449 62.714 63.200 -0.063 0.000 0.844 169 S HN 0.133 nan 8.310 nan 0.000 0.459 170 V N 3.076 122.968 119.914 -0.037 0.000 2.255 170 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 170 V C 3.180 179.263 176.094 -0.017 0.000 1.051 170 V CA 1.821 64.104 62.300 -0.027 0.000 1.018 170 V CB -1.773 30.040 31.823 -0.016 0.000 0.641 170 V HN 0.674 nan 8.190 nan 0.000 0.445 171 A N 0.161 122.972 122.820 -0.016 0.000 1.877 171 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 171 A C 2.457 180.057 177.584 0.027 0.000 1.186 171 A CA 2.269 54.304 52.037 -0.003 0.000 0.620 171 A CB -0.960 18.023 19.000 -0.027 0.000 0.822 171 A HN 0.611 nan 8.150 nan 0.000 0.443 172 A N -0.103 122.723 122.820 0.010 0.000 1.883 172 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 172 A C 2.125 179.729 177.584 0.032 0.000 1.186 172 A CA 1.873 53.935 52.037 0.041 0.000 0.624 172 A CB -0.482 18.514 19.000 -0.007 0.000 0.822 172 A HN 0.532 nan 8.150 nan 0.000 0.444 173 K N -1.003 119.376 120.400 -0.034 0.000 2.057 173 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 173 K C 2.138 178.724 176.600 -0.023 0.000 1.049 173 K CA 1.733 57.974 56.287 -0.077 0.000 0.931 173 K CB -0.521 31.905 32.500 -0.123 0.000 0.714 173 K HN 0.491 nan 8.250 nan 0.000 0.440 174 T N 1.295 115.860 114.554 0.019 0.000 2.708 174 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 174 T C 1.474 176.232 174.700 0.098 0.000 1.037 174 T CA 1.217 63.346 62.100 0.048 0.000 1.146 174 T CB -0.351 68.550 68.868 0.055 0.000 0.865 174 T HN 0.170 nan 8.240 nan 0.000 0.435 175 F N 1.601 121.536 119.950 -0.025 0.000 2.216 175 F HA 0.024 4.551 4.527 -0.000 0.000 0.300 175 F C 1.844 177.646 175.800 0.004 0.000 1.085 175 F CA 0.766 58.757 58.000 -0.016 0.000 1.326 175 F CB -0.588 38.392 39.000 -0.033 0.000 1.027 175 F HN 0.087 nan 8.300 nan 0.000 0.497 176 L N -0.147 120.997 121.223 -0.130 0.000 2.056 176 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 176 L C 2.334 179.146 176.870 -0.098 0.000 1.078 176 L CA 1.490 56.220 54.840 -0.183 0.000 0.749 176 L CB -0.715 41.289 42.059 -0.092 0.000 0.901 176 L HN 0.115 nan 8.230 nan 0.000 0.433 177 E N 0.124 120.295 120.200 -0.048 0.000 2.209 177 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 177 E C 2.086 178.697 176.600 0.018 0.000 0.993 177 E CA 1.018 57.425 56.400 0.011 0.000 0.819 177 E CB 0.020 29.728 29.700 0.013 0.000 0.745 177 E HN 0.464 nan 8.360 nan 0.000 0.477 178 K N 0.345 120.712 120.400 -0.054 0.000 2.007 178 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 178 K C 2.075 178.618 176.600 -0.094 0.000 1.047 178 K CA 0.748 57.001 56.287 -0.057 0.000 0.937 178 K CB 0.123 32.596 32.500 -0.046 0.000 0.718 178 K HN -0.037 nan 8.250 nan 0.000 0.438 179 R N -0.365 119.996 120.500 -0.232 0.000 2.240 179 R HA -0.020 4.320 4.340 -0.000 0.000 0.203 179 R C 0.514 176.765 176.300 -0.081 0.000 1.011 179 R CA 0.225 56.203 56.100 -0.205 0.000 1.007 179 R CB -0.394 29.664 30.300 -0.403 0.000 0.911 179 R HN 0.206 nan 8.270 nan 0.000 0.468 180 W N 3.457 124.666 121.300 -0.152 0.000 2.261 180 W HA 0.116 4.776 4.660 -0.000 0.000 0.323 180 W C -0.021 176.465 176.519 -0.056 0.000 1.243 180 W CA 0.091 57.381 57.345 -0.091 0.000 1.210 180 W CB 0.579 29.995 29.460 -0.073 0.000 1.149 180 W HN 0.172 nan 8.180 nan 0.000 0.562 181 N N 1.389 119.429 118.700 -1.100 0.000 2.825 181 N HA 0.202 4.942 4.740 -0.000 0.000 0.253 181 N C -0.731 173.758 175.510 -1.702 0.000 1.426 181 N CA -0.673 51.794 53.050 -0.972 0.000 0.851 181 N CB 1.119 39.341 38.487 -0.443 0.000 1.470 181 N HN 0.306 nan 8.380 nan 0.000 0.517 182 D N -1.349 118.492 120.400 -0.931 0.000 2.325 182 D HA 0.049 4.689 4.640 -0.000 0.000 0.234 182 D C -0.242 175.871 176.300 -0.313 0.000 1.122 182 D CA 0.284 53.949 54.000 -0.558 0.000 0.850 182 D CB -0.122 40.627 40.800 -0.087 0.000 0.921 182 D HN 0.742 nan 8.370 nan 0.000 0.513 183 E N -0.194 119.795 120.200 -0.353 0.000 2.660 183 E HA 0.208 4.558 4.350 -0.000 0.000 0.216 183 E C 0.051 176.526 176.600 -0.208 0.000 0.986 183 E CA -0.360 55.915 56.400 -0.208 0.000 1.037 183 E CB 0.816 30.423 29.700 -0.155 0.000 1.041 183 E HN 0.260 nan 8.360 nan 0.000 0.480 184 L N 1.934 122.981 121.223 -0.293 0.000 2.453 184 L HA 0.083 4.423 4.340 -0.000 0.000 0.272 184 L C 0.848 177.633 176.870 -0.143 0.000 1.182 184 L CA 0.386 55.089 54.840 -0.228 0.000 0.858 184 L CB 0.312 42.196 42.059 -0.292 0.000 1.120 184 L HN 0.113 nan 8.230 nan 0.000 0.474 185 E N 1.654 121.789 120.200 -0.109 0.000 2.280 185 E HA 0.066 4.416 4.350 -0.000 0.000 0.264 185 E C 0.552 177.099 176.600 -0.088 0.000 1.064 185 E CA -0.633 55.713 56.400 -0.089 0.000 0.900 185 E CB 1.613 31.270 29.700 -0.072 0.000 1.123 185 E HN 0.450 nan 8.360 nan 0.000 0.418 186 L N 2.739 123.902 121.223 -0.099 0.000 2.043 186 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 186 L C 1.902 178.737 176.870 -0.058 0.000 1.075 186 L CA 1.912 56.692 54.840 -0.101 0.000 0.752 186 L CB -0.417 41.566 42.059 -0.127 0.000 0.891 186 L HN 0.538 nan 8.230 nan 0.000 0.432 187 E N -0.188 119.984 120.200 -0.047 0.000 2.110 187 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 187 E C 1.863 178.470 176.600 0.011 0.000 0.988 187 E CA 1.329 57.716 56.400 -0.022 0.000 0.804 187 E CB -0.283 29.397 29.700 -0.033 0.000 0.745 187 E HN 0.605 nan 8.360 nan 0.000 0.458 188 D N 0.510 120.905 120.400 -0.008 0.000 2.117 188 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 188 D C 1.835 178.168 176.300 0.054 0.000 0.987 188 D CA 1.446 55.458 54.000 0.020 0.000 0.829 188 D CB -0.284 40.493 40.800 -0.038 0.000 0.961 188 D HN 0.161 nan 8.370 nan 0.000 0.460 189 A N 0.636 123.463 122.820 0.013 0.000 1.930 189 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 189 A C 2.366 179.973 177.584 0.040 0.000 1.175 189 A CA 0.747 52.800 52.037 0.027 0.000 0.627 189 A CB -0.663 18.348 19.000 0.017 0.000 0.815 189 A HN 0.179 nan 8.150 nan 0.000 0.443 190 I N -1.229 119.362 120.570 0.035 0.000 2.226 190 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 190 I C 2.535 178.698 176.117 0.078 0.000 1.100 190 I CA 1.882 63.205 61.300 0.038 0.000 1.374 190 I CB -0.495 37.517 38.000 0.021 0.000 1.057 190 I HN 0.563 nan 8.210 nan 0.000 0.413 191 H N 1.405 120.483 119.070 0.014 0.000 2.321 191 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 191 H C 2.116 177.486 175.328 0.070 0.000 1.087 191 H CA 1.929 57.999 56.048 0.037 0.000 1.319 191 H CB -0.172 29.602 29.762 0.020 0.000 1.379 191 H HN 0.221 nan 8.280 nan 0.000 0.501 192 I N 0.189 120.742 120.570 -0.029 0.000 2.361 192 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 192 I C 2.674 178.795 176.117 0.007 0.000 1.133 192 I CA 0.890 62.156 61.300 -0.057 0.000 1.413 192 I CB -0.477 37.505 38.000 -0.030 0.000 1.073 192 I HN 0.437 nan 8.210 nan 0.000 0.424 193 A N 1.105 123.940 122.820 0.024 0.000 1.877 193 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 193 A C 2.296 179.928 177.584 0.081 0.000 1.186 193 A CA 1.343 53.410 52.037 0.049 0.000 0.620 193 A CB -0.798 18.224 19.000 0.037 0.000 0.822 193 A HN 0.364 nan 8.150 nan 0.000 0.443 194 L N -0.693 120.572 121.223 0.070 0.000 2.083 194 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 194 L C 2.593 179.569 176.870 0.176 0.000 1.083 194 L CA 0.957 55.894 54.840 0.161 0.000 0.752 194 L CB -0.505 41.620 42.059 0.109 0.000 0.899 194 L HN 0.387 nan 8.230 nan 0.000 0.433 195 L N -0.905 120.334 121.223 0.027 0.000 2.027 195 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 195 L C 2.652 179.537 176.870 0.024 0.000 1.074 195 L CA 1.635 56.480 54.840 0.008 0.000 0.745 195 L CB -0.841 41.253 42.059 0.058 0.000 0.898 195 L HN 0.257 nan 8.230 nan 0.000 0.433 196 T N 0.189 114.865 114.554 0.202 0.000 2.720 196 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 196 T C 1.810 176.520 174.700 0.017 0.000 1.037 196 T CA 1.335 63.558 62.100 0.206 0.000 1.144 196 T CB -0.301 68.717 68.868 0.250 0.000 0.864 196 T HN 0.076 nan 8.240 nan 0.000 0.444 197 L N 1.276 122.525 121.223 0.044 0.000 2.141 197 L HA 0.086 4.426 4.340 -0.000 0.000 0.209 197 L C 2.350 179.102 176.870 -0.198 0.000 1.094 197 L CA 1.612 56.472 54.840 0.033 0.000 0.763 197 L CB -0.542 41.646 42.059 0.215 0.000 0.908 197 L HN 0.115 nan 8.230 nan 0.000 0.437 198 K N -0.629 119.483 120.400 -0.480 0.000 2.063 198 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 198 K C 1.742 177.999 176.600 -0.572 0.000 1.048 198 K CA 1.491 57.143 56.287 -1.058 0.000 0.928 198 K CB 0.037 32.020 32.500 -0.863 0.000 0.713 198 K HN 0.294 nan 8.250 nan 0.000 0.442 199 E N 0.774 120.751 120.200 -0.372 0.000 2.204 199 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 199 E C 0.802 177.278 176.600 -0.207 0.000 0.990 199 E CA 0.496 56.729 56.400 -0.279 0.000 0.821 199 E CB -0.037 29.502 29.700 -0.269 0.000 0.750 199 E HN 0.201 nan 8.360 nan 0.000 0.477 203 E N 2.489 122.659 120.200 -0.049 0.000 2.028 203 E HA 0.137 4.487 4.350 -0.000 0.000 0.190 203 E C 1.611 178.197 176.600 -0.023 0.000 0.984 203 E CA 1.536 57.910 56.400 -0.043 0.000 0.800 203 E CB 0.029 29.712 29.700 -0.030 0.000 0.758 203 E HN 0.854 nan 8.360 nan 0.000 0.448 204 G N 0.464 109.266 108.800 0.004 0.000 3.086 204 G HA2 0.067 4.027 3.960 -0.000 0.000 0.159 204 G HA3 0.067 4.027 3.960 -0.000 0.000 0.159 204 G C -0.104 174.828 174.900 0.054 0.000 1.654 204 G CA -0.535 44.578 45.100 0.021 0.000 1.078 204 G HN -0.065 nan 8.290 nan 0.000 0.558 205 E N -0.274 119.965 120.200 0.064 0.000 2.413 205 E HA 0.136 4.486 4.350 -0.000 0.000 0.263 205 E C -1.447 175.261 176.600 0.180 0.000 1.015 205 E CA 0.147 56.602 56.400 0.092 0.000 0.916 205 E CB 1.221 30.953 29.700 0.053 0.000 0.947 205 E HN 0.155 nan 8.360 nan 0.000 0.440 206 F N 4.581 124.522 119.950 -0.016 0.000 2.676 206 F HA 0.218 4.745 4.527 -0.000 0.000 0.371 206 F C -0.684 175.108 175.800 -0.012 0.000 1.141 206 F CA -0.699 57.290 58.000 -0.018 0.000 1.133 206 F CB 0.164 39.150 39.000 -0.023 0.000 1.376 206 F HN 0.412 nan 8.300 nan 0.000 0.491 207 N N 0.674 119.219 118.700 -0.259 0.000 3.243 207 N HA 0.417 5.157 4.740 -0.000 0.000 0.280 207 N C 0.603 175.962 175.510 -0.253 0.000 1.545 207 N CA -0.603 52.298 53.050 -0.249 0.000 0.854 207 N CB 0.517 38.945 38.487 -0.098 0.000 1.612 207 N HN 0.198 nan 8.380 nan 0.000 0.577 208 G N -1.554 107.140 108.800 -0.176 0.000 2.653 208 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.212 208 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.212 208 G C -0.291 174.555 174.900 -0.090 0.000 1.138 208 G CA 0.514 45.533 45.100 -0.135 0.000 0.782 208 G HN 0.643 nan 8.290 nan 0.000 0.535 209 D N 0.925 121.279 120.400 -0.077 0.000 2.615 209 D HA 0.147 4.787 4.640 -0.000 0.000 0.236 209 D C 0.739 177.019 176.300 -0.034 0.000 1.233 209 D CA -0.576 53.398 54.000 -0.043 0.000 0.829 209 D CB 0.677 41.461 40.800 -0.027 0.000 1.024 209 D HN -0.022 nan 8.370 nan 0.000 0.490 210 I N 1.716 122.233 120.570 -0.087 0.000 2.751 210 I HA -0.315 3.855 4.170 -0.000 0.000 0.131 210 I C 0.766 176.845 176.117 -0.064 0.000 0.885 210 I CA 1.218 62.461 61.300 -0.095 0.000 2.779 210 I CB -0.285 37.570 38.000 -0.241 0.000 0.572 210 I HN 0.241 nan 8.210 nan 0.000 0.352 211 E N 6.064 126.244 120.200 -0.033 0.000 2.191 211 E HA 0.718 5.068 4.350 -0.000 0.000 0.263 211 E C -1.229 175.362 176.600 -0.015 0.000 0.881 211 E CA -0.714 55.679 56.400 -0.012 0.000 0.757 211 E CB 1.652 31.362 29.700 0.017 0.000 1.147 211 E HN 0.500 nan 8.360 nan 0.000 0.414 212 L N 3.527 124.735 121.223 -0.025 0.000 2.493 212 L HA 0.855 5.195 4.340 -0.000 0.000 0.265 212 L C -1.700 175.129 176.870 -0.068 0.000 0.954 212 L CA -0.399 54.419 54.840 -0.037 0.000 0.844 212 L CB 1.671 43.703 42.059 -0.046 0.000 1.302 212 L HN 0.702 nan 8.230 nan 0.000 0.405 213 A N 4.878 127.640 122.820 -0.096 0.000 2.479 213 A HA 0.914 5.234 4.320 -0.000 0.000 0.296 213 A C -1.116 176.328 177.584 -0.234 0.000 1.121 213 A CA -0.640 51.254 52.037 -0.238 0.000 0.743 213 A CB 1.755 20.537 19.000 -0.363 0.000 1.323 213 A HN 0.803 nan 8.150 nan 0.000 0.415 214 I N -2.060 118.311 120.570 -0.332 0.000 3.145 214 I HA 0.736 4.906 4.170 -0.000 0.000 0.313 214 I C -1.457 174.541 176.117 -0.198 0.000 1.122 214 I CA -1.103 60.074 61.300 -0.205 0.000 0.987 214 I CB 2.115 40.028 38.000 -0.146 0.000 1.236 214 I HN 0.318 nan 8.210 nan 0.000 0.453 215 I N 2.603 123.149 120.570 -0.040 0.000 2.448 215 I HA 0.611 4.781 4.170 -0.000 0.000 0.281 215 I C 0.308 176.509 176.117 0.140 0.000 1.027 215 I CA 0.017 61.392 61.300 0.124 0.000 1.111 215 I CB 0.374 38.550 38.000 0.294 0.000 1.236 215 I HN 1.035 nan 8.210 nan 0.000 0.452 216 G N 5.445 114.320 108.800 0.125 0.000 3.366 216 G HA2 0.307 4.267 3.960 -0.000 0.000 0.179 216 G HA3 0.307 4.267 3.960 -0.000 0.000 0.179 216 G C -0.600 174.390 174.900 0.151 0.000 1.143 216 G CA -0.191 44.968 45.100 0.098 0.000 0.810 216 G HN 0.356 nan 8.290 nan 0.000 0.697 217 D N 0.769 121.207 120.400 0.063 0.000 2.368 217 D HA 0.453 5.093 4.640 -0.000 0.000 0.240 217 D C 1.097 177.406 176.300 0.014 0.000 1.169 217 D CA 1.367 55.386 54.000 0.032 0.000 0.906 217 D CB 0.509 41.319 40.800 0.017 0.000 1.187 217 D HN 0.951 nan 8.370 nan 0.000 0.435 218 G N 1.108 109.933 108.800 0.043 0.000 2.992 218 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.340 218 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.340 218 G C -2.521 172.407 174.900 0.047 0.000 1.539 218 G CA -0.863 44.264 45.100 0.044 0.000 0.997 218 G HN 0.459 nan 8.290 nan 0.000 0.561 219 P HA 0.285 nan 4.420 nan 0.000 0.278 219 P C 0.380 177.729 177.300 0.082 0.000 1.238 219 P CA -0.332 62.808 63.100 0.067 0.000 0.794 219 P CB 1.114 32.863 31.700 0.083 0.000 0.955 220 R N 0.871 121.431 120.500 0.100 0.000 2.254 220 R HA 0.163 4.503 4.340 -0.000 0.000 0.195 220 R C 0.699 177.085 176.300 0.143 0.000 0.957 220 R CA 0.015 56.174 56.100 0.099 0.000 1.024 220 R CB -0.125 30.224 30.300 0.081 0.000 0.952 220 R HN 0.443 nan 8.270 nan 0.000 0.484 221 F N 2.022 121.992 119.950 0.033 0.000 2.438 221 F HA 0.242 4.769 4.527 -0.000 0.000 0.356 221 F C -0.005 175.810 175.800 0.025 0.000 1.099 221 F CA -0.157 57.864 58.000 0.036 0.000 1.185 221 F CB 0.476 39.487 39.000 0.018 0.000 1.115 221 F HN -0.280 nan 8.300 nan 0.000 0.526 222 R N 6.306 126.491 120.500 -0.525 0.000 2.522 222 R HA 0.241 4.581 4.340 -0.000 0.000 0.283 222 R C -1.373 174.644 176.300 -0.471 0.000 1.074 222 R CA -0.919 54.997 56.100 -0.307 0.000 0.925 222 R CB 1.469 31.697 30.300 -0.121 0.000 1.205 222 R HN 0.728 nan 8.270 nan 0.000 0.436 223 K N 4.827 125.072 120.400 -0.259 0.000 2.205 223 K HA 0.316 4.636 4.320 -0.000 0.000 0.279 223 K C -0.340 176.207 176.600 -0.088 0.000 1.027 223 K CA -0.414 55.778 56.287 -0.159 0.000 0.932 223 K CB 0.770 33.295 32.500 0.043 0.000 1.032 223 K HN 0.487 nan 8.250 nan 0.000 0.466 224 L N 2.725 123.898 121.223 -0.084 0.000 2.439 224 L HA 0.224 4.564 4.340 -0.000 0.000 0.261 224 L C 0.874 177.723 176.870 -0.035 0.000 1.153 224 L CA -0.608 54.196 54.840 -0.059 0.000 0.808 224 L CB 1.236 43.257 42.059 -0.064 0.000 1.126 224 L HN 0.802 nan 8.230 nan 0.000 0.460 225 T N -2.386 112.151 114.554 -0.029 0.000 2.922 225 T HA 0.092 4.442 4.350 -0.000 0.000 0.285 225 T C 1.123 175.804 174.700 -0.032 0.000 1.005 225 T CA -0.289 61.799 62.100 -0.021 0.000 1.061 225 T CB 1.719 70.579 68.868 -0.014 0.000 1.007 225 T HN 0.610 nan 8.240 nan 0.000 0.502 226 S N 0.555 116.237 115.700 -0.029 0.000 2.372 226 S HA -0.271 4.199 4.470 -0.000 0.000 0.227 226 S C 2.039 176.612 174.600 -0.044 0.000 1.044 226 S CA 2.182 60.358 58.200 -0.041 0.000 1.050 226 S CB -0.756 62.425 63.200 -0.031 0.000 0.901 226 S HN 0.856 nan 8.310 nan 0.000 0.447 227 Q N 1.011 120.792 119.800 -0.031 0.000 2.050 227 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 227 Q C 1.912 177.894 176.000 -0.031 0.000 0.980 227 Q CA 2.276 58.062 55.803 -0.028 0.000 0.840 227 Q CB -0.540 28.186 28.738 -0.019 0.000 0.898 227 Q HN 0.741 nan 8.270 nan 0.000 0.424 228 E N -0.273 119.909 120.200 -0.031 0.000 2.153 228 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 228 E C 1.937 178.513 176.600 -0.040 0.000 0.988 228 E CA 1.170 57.550 56.400 -0.032 0.000 0.811 228 E CB -0.153 29.527 29.700 -0.033 0.000 0.746 228 E HN 0.440 nan 8.360 nan 0.000 0.466 229 I N 1.598 122.135 120.570 -0.055 0.000 2.163 229 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 229 I C 1.947 178.018 176.117 -0.076 0.000 1.081 229 I CA 0.968 62.221 61.300 -0.078 0.000 1.353 229 I CB -0.847 37.084 38.000 -0.115 0.000 1.054 229 I HN 0.119 nan 8.210 nan 0.000 0.407 230 N N 1.428 120.085 118.700 -0.072 0.000 2.149 230 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 230 N C 1.367 176.859 175.510 -0.030 0.000 1.019 230 N CA 1.485 54.501 53.050 -0.057 0.000 0.857 230 N CB -0.478 37.981 38.487 -0.047 0.000 0.997 230 N HN 0.390 nan 8.380 nan 0.000 0.426 231 D N 0.699 121.084 120.400 -0.025 0.000 2.182 231 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 231 D C 1.824 178.122 176.300 -0.004 0.000 0.986 231 D CA 0.907 54.899 54.000 -0.014 0.000 0.847 231 D CB -0.095 40.696 40.800 -0.015 0.000 0.942 231 D HN 0.379 nan 8.370 nan 0.000 0.467 232 R N -0.171 120.328 120.500 -0.002 0.000 2.210 232 R HA 0.184 4.524 4.340 -0.000 0.000 0.203 232 R C 2.406 178.738 176.300 0.053 0.000 1.010 232 R CA -0.027 56.088 56.100 0.026 0.000 1.008 232 R CB 0.040 30.358 30.300 0.030 0.000 0.923 232 R HN 0.176 nan 8.270 nan 0.000 0.469 233 L N 0.813 122.048 121.223 0.020 0.000 2.201 233 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 233 L C 1.865 178.771 176.870 0.061 0.000 1.105 233 L CA 1.289 56.153 54.840 0.039 0.000 0.775 233 L CB -0.187 41.858 42.059 -0.023 0.000 0.913 233 L HN 0.231 nan 8.230 nan 0.000 0.440 234 E N 0.366 120.589 120.200 0.037 0.000 2.028 234 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 234 E C 1.831 178.459 176.600 0.046 0.000 0.988 234 E CA 1.115 57.535 56.400 0.034 0.000 0.799 234 E CB -0.155 29.554 29.700 0.016 0.000 0.755 234 E HN 0.429 nan 8.360 nan 0.000 0.447 235 A N 1.668 124.515 122.820 0.044 0.000 2.268 235 A HA 0.029 4.349 4.320 -0.000 0.000 0.221 235 A C 0.684 178.332 177.584 0.107 0.000 1.287 235 A CA 0.028 52.087 52.037 0.037 0.000 0.902 235 A CB -0.352 18.644 19.000 -0.007 0.000 0.877 235 A HN 0.090 nan 8.150 nan 0.000 0.487 236 L N 0.000 121.314 121.223 0.151 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.981 54.840 0.235 0.000 0.813 236 L CB 0.000 42.163 42.059 0.172 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502