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 3e47_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 0.000 176.304 176.300 0.007 0.000 1.140 4 M CA 0.000 55.305 55.300 0.009 0.000 0.988 4 M CB 0.000 32.606 32.600 0.009 0.000 1.302 5 T N 2.754 117.316 114.554 0.013 0.000 0.559 5 T HA -0.128 4.222 4.350 -0.000 0.000 0.772 5 T C -0.810 173.905 174.700 0.024 0.000 0.992 5 T CA 0.963 63.072 62.100 0.014 0.000 4.066 5 T CB -1.011 67.859 68.868 0.002 0.000 2.296 5 T HN 0.707 nan 8.240 nan 0.000 0.396 6 D N 2.398 122.825 120.400 0.046 0.000 2.479 6 D HA -0.020 4.620 4.640 -0.000 0.000 0.257 6 D C 1.314 177.642 176.300 0.047 0.000 1.230 6 D CA 0.133 54.186 54.000 0.089 0.000 0.912 6 D CB 0.471 41.327 40.800 0.093 0.000 1.130 6 D HN 0.485 nan 8.370 nan 0.000 0.515 7 R N 3.379 123.870 120.500 -0.015 0.000 2.334 7 R HA -0.008 4.332 4.340 -0.000 0.000 0.216 7 R C 0.042 176.235 176.300 -0.180 0.000 0.905 7 R CA -0.133 55.895 56.100 -0.120 0.000 1.064 7 R CB 0.269 30.453 30.300 -0.194 0.000 1.046 7 R HN 0.460 nan 8.270 nan 0.000 0.508 8 Y N 2.159 122.456 120.300 -0.005 0.000 2.636 8 Y HA 0.063 4.613 4.550 -0.000 0.000 0.334 8 Y C 0.481 176.377 175.900 -0.006 0.000 1.286 8 Y CA -0.452 57.645 58.100 -0.006 0.000 1.688 8 Y CB 0.131 38.586 38.460 -0.010 0.000 1.662 8 Y HN -0.044 nan 8.280 nan 0.000 0.465 9 S N 2.017 117.765 115.700 0.080 0.000 2.525 9 S HA 0.834 5.304 4.470 -0.000 0.000 0.290 9 S C 0.218 174.848 174.600 0.051 0.000 1.152 9 S CA -0.427 57.807 58.200 0.056 0.000 1.072 9 S CB 1.931 65.146 63.200 0.025 0.000 1.027 9 S HN 0.499 nan 8.310 nan 0.000 0.500 10 I N -0.404 120.000 120.570 -0.275 0.000 1.388 10 I HA -0.070 4.100 4.170 -0.000 0.000 0.309 10 I C -0.742 175.039 176.117 -0.561 0.000 2.422 10 I CA -0.252 60.751 61.300 -0.495 0.000 2.295 10 I CB -1.072 36.441 38.000 -0.811 0.000 2.226 10 I HN 0.677 nan 8.210 nan 0.000 0.633 11 S N 1.154 116.876 115.700 0.036 0.000 2.533 11 S HA 0.675 5.145 4.470 -0.000 0.000 0.271 11 S C -0.064 174.545 174.600 0.014 0.000 1.143 11 S CA -0.521 57.688 58.200 0.015 0.000 0.891 11 S CB 2.569 65.768 63.200 -0.002 0.000 1.105 11 S HN 0.402 nan 8.310 nan 0.000 0.468 12 L N 1.211 122.430 121.223 -0.007 0.000 2.693 12 L HA 0.229 4.569 4.340 -0.000 0.000 0.235 12 L C 0.869 177.716 176.870 -0.039 0.000 1.127 12 L CA 0.332 55.164 54.840 -0.013 0.000 0.914 12 L CB 0.208 42.246 42.059 -0.035 0.000 1.193 12 L HN 0.576 nan 8.230 nan 0.000 0.502 13 T N -1.592 112.922 114.554 -0.066 0.000 2.061 13 T HA 0.428 4.778 4.350 -0.000 0.000 0.190 13 T C 0.460 175.063 174.700 -0.162 0.000 0.781 13 T CA 0.490 62.518 62.100 -0.120 0.000 1.192 13 T CB 0.775 69.562 68.868 -0.135 0.000 2.891 13 T HN 0.362 nan 8.240 nan 0.000 0.450 14 S N 0.203 116.093 115.700 0.318 0.000 3.245 14 S HA -0.193 4.277 4.470 -0.000 0.000 0.631 14 S C -0.826 173.870 174.600 0.161 0.000 2.821 14 S CA 0.149 58.454 58.200 0.176 0.000 3.266 14 S CB -1.561 61.753 63.200 0.190 0.000 0.314 14 S HN 0.567 nan 8.310 nan 0.000 1.621 15 F N 1.400 121.347 119.950 -0.005 0.000 2.588 15 F HA 0.621 5.148 4.527 -0.000 0.000 0.314 15 F C 0.471 176.268 175.800 -0.004 0.000 1.134 15 F CA 0.099 58.094 58.000 -0.008 0.000 0.961 15 F CB 2.369 41.368 39.000 -0.003 0.000 1.239 15 F HN 0.948 nan 8.300 nan 0.000 0.448 16 S N 2.046 117.845 115.700 0.165 0.000 2.646 16 S HA 0.505 4.975 4.470 -0.000 0.000 0.276 16 S C -2.188 172.479 174.600 0.111 0.000 1.222 16 S CA -1.346 56.916 58.200 0.103 0.000 1.014 16 S CB 1.835 65.070 63.200 0.059 0.000 0.991 16 S HN 0.362 nan 8.310 nan 0.000 0.533 17 P HA -0.189 nan 4.420 nan 0.000 0.218 17 P C 1.555 178.884 177.300 0.048 0.000 1.152 17 P CA 1.912 65.044 63.100 0.054 0.000 0.857 17 P CB -0.183 31.542 31.700 0.041 0.000 0.787 18 S N -2.570 113.162 115.700 0.053 0.000 2.555 18 S HA 0.127 4.597 4.470 -0.000 0.000 0.230 18 S C 1.854 176.490 174.600 0.059 0.000 0.978 18 S CA 0.869 59.097 58.200 0.047 0.000 0.934 18 S CB -1.140 62.086 63.200 0.044 0.000 0.766 18 S HN 0.346 nan 8.310 nan 0.000 0.533 19 G N 1.738 110.595 108.800 0.095 0.000 2.498 19 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.229 19 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.229 19 G C 0.952 175.977 174.900 0.208 0.000 1.156 19 G CA 0.772 45.960 45.100 0.146 0.000 0.680 19 G HN 1.450 nan 8.290 nan 0.000 0.512 20 T N 0.536 115.056 114.554 -0.056 0.000 2.720 20 T HA -0.137 4.213 4.350 -0.000 0.000 0.277 20 T C 1.487 176.165 174.700 -0.037 0.000 1.214 20 T CA 2.085 64.168 62.100 -0.028 0.000 3.635 20 T CB -0.955 67.912 68.868 -0.002 0.000 0.604 20 T HN 0.999 nan 8.240 nan 0.000 0.307 21 K N 0.224 120.651 120.400 0.045 0.000 3.206 21 K HA -0.372 3.948 4.320 -0.000 0.000 0.193 21 K C 2.404 179.027 176.600 0.038 0.000 0.835 21 K CA 2.159 58.468 56.287 0.036 0.000 0.815 21 K CB -1.869 30.648 32.500 0.029 0.000 1.707 21 K HN 0.623 nan 8.250 nan 0.000 0.581 22 G N 0.923 109.527 108.800 -0.327 0.000 2.884 22 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.262 22 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.262 22 G C 1.226 175.595 174.900 -0.885 0.000 1.107 22 G CA 1.834 46.542 45.100 -0.654 0.000 0.739 22 G HN 0.375 nan 8.290 nan 0.000 0.663 23 Q N -0.110 119.419 119.800 -0.453 0.000 2.112 23 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 23 Q C 2.822 178.724 176.000 -0.164 0.000 0.987 23 Q CA 1.268 56.935 55.803 -0.227 0.000 0.858 23 Q CB -0.485 28.198 28.738 -0.093 0.000 0.905 23 Q HN 0.553 nan 8.270 nan 0.000 0.420 24 I N 1.579 122.048 120.570 -0.167 0.000 2.163 24 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 24 I C 1.821 177.900 176.117 -0.062 0.000 1.085 24 I CA 1.323 62.577 61.300 -0.077 0.000 1.347 24 I CB -0.923 37.037 38.000 -0.067 0.000 1.044 24 I HN 0.102 nan 8.210 nan 0.000 0.408 25 D N -0.310 119.996 120.400 -0.156 0.000 2.087 25 D HA -0.219 4.421 4.640 -0.000 0.000 0.192 25 D C 2.303 178.627 176.300 0.040 0.000 0.993 25 D CA 1.591 55.533 54.000 -0.096 0.000 0.828 25 D CB -0.469 40.213 40.800 -0.196 0.000 0.968 25 D HN 0.278 nan 8.370 nan 0.000 0.448 26 Y N 1.194 121.506 120.300 0.020 0.000 2.207 26 Y HA -0.069 4.481 4.550 -0.000 0.000 0.287 26 Y C 2.490 178.407 175.900 0.027 0.000 1.156 26 Y CA 0.343 58.454 58.100 0.018 0.000 1.182 26 Y CB -1.340 37.124 38.460 0.007 0.000 0.979 26 Y HN -0.073 nan 8.280 nan 0.000 0.521 27 A N 0.310 123.227 122.820 0.162 0.000 1.877 27 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 27 A C 2.407 180.062 177.584 0.119 0.000 1.186 27 A CA 1.616 53.727 52.037 0.123 0.000 0.620 27 A CB -1.211 17.846 19.000 0.096 0.000 0.822 27 A HN 0.451 nan 8.150 nan 0.000 0.443 28 L N -0.638 120.649 121.223 0.107 0.000 2.043 28 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 28 L C 2.841 179.770 176.870 0.099 0.000 1.075 28 L CA 1.882 56.784 54.840 0.103 0.000 0.752 28 L CB -0.773 41.341 42.059 0.092 0.000 0.891 28 L HN 0.392 nan 8.230 nan 0.000 0.432 29 T N -0.381 114.240 114.554 0.112 0.000 2.684 29 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 29 T C 1.948 176.696 174.700 0.079 0.000 1.036 29 T CA 1.411 63.569 62.100 0.098 0.000 1.148 29 T CB -0.302 68.639 68.868 0.121 0.000 0.863 29 T HN 0.486 nan 8.240 nan 0.000 0.436 30 A N 0.856 123.730 122.820 0.090 0.000 1.978 30 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 30 A C 2.539 180.169 177.584 0.077 0.000 1.170 30 A CA 1.400 53.484 52.037 0.077 0.000 0.636 30 A CB -0.881 18.172 19.000 0.087 0.000 0.810 30 A HN 0.398 nan 8.150 nan 0.000 0.448 31 V N 0.062 120.028 119.914 0.086 0.000 2.379 31 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 31 V C 2.352 178.474 176.094 0.046 0.000 1.044 31 V CA 1.820 64.168 62.300 0.080 0.000 1.036 31 V CB -0.580 31.301 31.823 0.097 0.000 0.664 31 V HN 0.405 nan 8.190 nan 0.000 0.453 32 K N 0.347 120.774 120.400 0.044 0.000 2.281 32 K HA -0.159 4.161 4.320 -0.000 0.000 0.203 32 K C 2.089 178.695 176.600 0.010 0.000 1.046 32 K CA 1.087 57.389 56.287 0.024 0.000 0.938 32 K CB -0.141 32.377 32.500 0.030 0.000 0.737 32 K HN 0.576 nan 8.250 nan 0.000 0.458 33 Q N -0.454 119.356 119.800 0.017 0.000 2.398 33 Q HA 0.043 4.383 4.340 -0.000 0.000 0.204 33 Q C 1.131 177.129 176.000 -0.003 0.000 0.932 33 Q CA 0.224 56.032 55.803 0.008 0.000 0.916 33 Q CB -0.079 28.670 28.738 0.018 0.000 1.024 33 Q HN 0.141 nan 8.270 nan 0.000 0.504 34 G N 1.317 110.115 108.800 -0.005 0.000 2.664 34 G HA2 0.248 4.208 3.960 -0.000 0.000 0.242 34 G HA3 0.248 4.208 3.960 -0.000 0.000 0.242 34 G C 0.132 174.987 174.900 -0.076 0.000 1.225 34 G CA -0.511 44.567 45.100 -0.037 0.000 0.849 34 G HN 0.017 nan 8.290 nan 0.000 0.581 35 V N 0.662 120.509 119.914 -0.113 0.000 2.763 35 V HA 0.056 4.176 4.120 -0.000 0.000 0.306 35 V C 1.227 177.236 176.094 -0.141 0.000 1.059 35 V CA -0.093 62.138 62.300 -0.114 0.000 1.138 35 V CB 0.742 32.490 31.823 -0.125 0.000 0.940 35 V HN 0.774 nan 8.190 nan 0.000 0.489 36 T N 4.511 119.005 114.554 -0.100 0.000 2.928 36 T HA 0.325 4.675 4.350 -0.000 0.000 0.305 36 T C 0.268 174.900 174.700 -0.113 0.000 1.035 36 T CA 0.102 62.144 62.100 -0.096 0.000 1.145 36 T CB 0.345 69.173 68.868 -0.066 0.000 0.963 36 T HN 1.056 nan 8.240 nan 0.000 0.545 37 S N 2.442 118.070 115.700 -0.120 0.000 2.546 37 S HA 0.816 5.286 4.470 -0.000 0.000 0.274 37 S C -1.088 173.458 174.600 -0.091 0.000 1.121 37 S CA -1.130 57.001 58.200 -0.115 0.000 0.887 37 S CB 1.392 64.490 63.200 -0.170 0.000 1.094 37 S HN 0.641 nan 8.310 nan 0.000 0.474 38 L N -1.380 119.804 121.223 -0.066 0.000 2.397 38 L HA 1.108 5.448 4.340 -0.000 0.000 0.251 38 L C -0.237 176.605 176.870 -0.047 0.000 1.064 38 L CA -0.731 54.065 54.840 -0.072 0.000 0.859 38 L CB 1.125 43.150 42.059 -0.056 0.000 1.468 38 L HN 1.093 nan 8.230 nan 0.000 0.411 39 G N 0.217 108.981 108.800 -0.059 0.000 2.753 39 G HA2 0.747 4.707 3.960 -0.000 0.000 0.297 39 G HA3 0.747 4.707 3.960 -0.000 0.000 0.297 39 G C -1.794 173.095 174.900 -0.017 0.000 1.430 39 G CA -0.501 44.588 45.100 -0.019 0.000 1.040 39 G HN 0.629 nan 8.290 nan 0.000 0.530 40 I N 0.891 121.476 120.570 0.024 0.000 2.533 40 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 40 I C -0.196 175.983 176.117 0.103 0.000 1.056 40 I CA -0.785 60.557 61.300 0.071 0.000 1.057 40 I CB 2.710 40.769 38.000 0.098 0.000 1.240 40 I HN 0.412 nan 8.210 nan 0.000 0.423 41 K N 5.505 126.008 120.400 0.172 0.000 2.213 41 K HA 0.828 5.148 4.320 -0.000 0.000 0.270 41 K C -0.626 176.127 176.600 0.255 0.000 1.002 41 K CA -0.273 56.120 56.287 0.177 0.000 0.868 41 K CB 1.460 34.067 32.500 0.178 0.000 1.093 41 K HN 0.743 nan 8.250 nan 0.000 0.454 42 A N 2.031 124.888 122.820 0.062 0.000 2.580 42 A HA 0.301 4.621 4.320 -0.000 0.000 0.275 42 A C 1.038 178.611 177.584 -0.018 0.000 1.321 42 A CA 0.011 52.048 52.037 0.001 0.000 0.924 42 A CB 0.247 19.192 19.000 -0.093 0.000 1.512 42 A HN 0.871 nan 8.150 nan 0.000 0.492 43 T N -1.743 112.780 114.554 -0.051 0.000 3.014 43 T HA -0.041 4.309 4.350 -0.000 0.000 0.263 43 T C 0.567 175.260 174.700 -0.012 0.000 1.078 43 T CA 1.127 63.232 62.100 0.009 0.000 1.135 43 T CB -0.312 68.555 68.868 -0.000 0.000 0.895 43 T HN 0.717 nan 8.240 nan 0.000 0.480 44 N N 1.149 119.740 118.700 -0.182 0.000 2.497 44 N HA 0.459 5.199 4.740 -0.000 0.000 0.284 44 N C 0.250 175.280 175.510 -0.800 0.000 1.459 44 N CA -0.123 52.765 53.050 -0.270 0.000 0.899 44 N CB 0.878 39.321 38.487 -0.074 0.000 1.316 44 N HN 0.630 nan 8.380 nan 0.000 0.500 45 G N -0.815 107.201 108.800 -1.307 0.000 2.321 45 G HA2 0.355 4.315 3.960 -0.000 0.000 0.298 45 G HA3 0.355 4.315 3.960 -0.000 0.000 0.298 45 G C -2.277 172.286 174.900 -0.561 0.000 1.385 45 G CA -0.554 43.871 45.100 -1.124 0.000 0.856 45 G HN 0.078 nan 8.290 nan 0.000 0.584 46 V N -0.751 119.005 119.914 -0.263 0.000 2.925 46 V HA 0.851 4.971 4.120 -0.000 0.000 0.311 46 V C -0.644 175.426 176.094 -0.040 0.000 1.104 46 V CA -0.869 61.396 62.300 -0.059 0.000 0.954 46 V CB 1.789 33.660 31.823 0.080 0.000 1.022 46 V HN 1.396 nan 8.190 nan 0.000 0.427 47 V N 5.603 125.511 119.914 -0.010 0.000 2.638 47 V HA 0.728 4.848 4.120 -0.000 0.000 0.306 47 V C -0.948 175.149 176.094 0.005 0.000 1.052 47 V CA -0.443 61.845 62.300 -0.020 0.000 0.885 47 V CB 1.765 33.574 31.823 -0.023 0.000 0.999 47 V HN 0.820 nan 8.190 nan 0.000 0.424 48 I N 4.260 124.830 120.570 0.001 0.000 2.608 48 I HA 1.045 5.215 4.170 -0.000 0.000 0.295 48 I C -0.490 175.628 176.117 0.002 0.000 1.049 48 I CA -0.765 60.545 61.300 0.017 0.000 1.063 48 I CB 2.021 40.055 38.000 0.057 0.000 1.248 48 I HN 0.833 nan 8.210 nan 0.000 0.424 49 A N 3.226 126.045 122.820 -0.002 0.000 2.604 49 A HA 0.856 5.176 4.320 -0.000 0.000 0.295 49 A C -0.751 176.821 177.584 -0.020 0.000 1.067 49 A CA -0.406 51.627 52.037 -0.006 0.000 0.683 49 A CB 2.094 21.095 19.000 0.002 0.000 1.281 49 A HN 0.893 nan 8.150 nan 0.000 0.407 50 T N -0.603 113.935 114.554 -0.026 0.000 2.647 50 T HA 0.605 4.955 4.350 -0.000 0.000 0.295 50 T C -1.636 173.049 174.700 -0.025 0.000 1.126 50 T CA -0.200 61.867 62.100 -0.055 0.000 1.040 50 T CB 1.536 70.331 68.868 -0.122 0.000 1.472 50 T HN 0.871 nan 8.240 nan 0.000 0.500 51 E N 1.173 121.351 120.200 -0.037 0.000 2.176 51 E HA 0.377 4.727 4.350 -0.000 0.000 0.267 51 E C -0.982 175.608 176.600 -0.016 0.000 0.893 51 E CA -0.644 55.754 56.400 -0.003 0.000 0.761 51 E CB 1.017 30.729 29.700 0.020 0.000 1.133 51 E HN 0.400 nan 8.360 nan 0.000 0.409 52 K N 4.049 124.449 120.400 -0.000 0.000 2.127 52 K HA 0.063 4.383 4.320 -0.000 0.000 0.261 52 K C -0.252 176.355 176.600 0.012 0.000 1.129 52 K CA -0.259 56.033 56.287 0.008 0.000 0.993 52 K CB 0.302 32.809 32.500 0.013 0.000 1.410 52 K HN 0.158 nan 8.250 nan 0.000 0.380 53 K N 2.119 122.524 120.400 0.008 0.000 2.243 53 K HA 0.004 4.324 4.320 -0.000 0.000 0.232 53 K C -0.175 176.436 176.600 0.018 0.000 1.237 53 K CA 0.044 56.338 56.287 0.011 0.000 1.161 53 K CB -0.367 32.134 32.500 0.002 0.000 1.505 53 K HN 0.183 nan 8.250 nan 0.000 0.271 54 S N 1.862 117.574 115.700 0.020 0.000 2.811 54 S HA -0.054 4.416 4.470 -0.000 0.000 0.325 54 S C 0.478 175.090 174.600 0.020 0.000 1.224 54 S CA -0.011 58.202 58.200 0.021 0.000 1.125 54 S CB 0.005 63.216 63.200 0.018 0.000 0.867 54 S HN 0.619 nan 8.310 nan 0.000 0.512 55 S N 3.592 119.306 115.700 0.023 0.000 2.727 55 S HA 0.189 4.659 4.470 -0.000 0.000 0.226 55 S C 0.288 174.899 174.600 0.017 0.000 0.963 55 S CA 0.161 58.373 58.200 0.021 0.000 0.950 55 S CB -0.366 62.849 63.200 0.025 0.000 0.779 55 S HN 0.716 nan 8.310 nan 0.000 0.532 56 S N 0.517 116.226 115.700 0.016 0.000 2.714 56 S HA 0.196 4.666 4.470 -0.000 0.000 0.297 56 S C -2.710 171.898 174.600 0.013 0.000 0.993 56 S CA -0.818 57.390 58.200 0.014 0.000 0.844 56 S CB 0.951 64.159 63.200 0.014 0.000 1.043 56 S HN -0.040 nan 8.310 nan 0.000 0.457 57 P HA 0.116 nan 4.420 nan 0.000 0.233 57 P C 1.263 178.569 177.300 0.010 0.000 1.167 57 P CA 0.423 63.530 63.100 0.010 0.000 0.770 57 P CB 0.067 31.772 31.700 0.009 0.000 0.837 58 L N -0.998 120.231 121.223 0.011 0.000 2.341 58 L HA 0.148 4.488 4.340 -0.000 0.000 0.214 58 L C 1.463 178.340 176.870 0.012 0.000 1.115 58 L CA -0.095 54.751 54.840 0.010 0.000 0.820 58 L CB -0.514 41.551 42.059 0.010 0.000 0.944 58 L HN -0.101 nan 8.230 nan 0.000 0.452 59 A N 0.540 123.368 122.820 0.014 0.000 2.407 59 A HA 0.389 4.709 4.320 -0.000 0.000 0.248 59 A C 0.108 177.703 177.584 0.017 0.000 1.082 59 A CA -0.201 51.847 52.037 0.017 0.000 0.785 59 A CB 0.188 19.200 19.000 0.021 0.000 1.020 59 A HN 0.185 nan 8.150 nan 0.000 0.489 60 M N 3.310 122.921 119.600 0.019 0.000 2.206 60 M HA 0.100 4.580 4.480 -0.000 0.000 0.353 60 M C 1.433 177.746 176.300 0.023 0.000 1.242 60 M CA -0.113 55.198 55.300 0.018 0.000 1.179 60 M CB 0.791 33.401 32.600 0.017 0.000 1.374 60 M HN 0.988 nan 8.290 nan 0.000 0.427 61 S N 1.655 117.367 115.700 0.021 0.000 2.409 61 S HA -0.266 4.204 4.470 -0.000 0.000 0.237 61 S C 1.263 175.881 174.600 0.030 0.000 1.060 61 S CA 2.102 60.316 58.200 0.024 0.000 1.052 61 S CB -0.426 62.784 63.200 0.017 0.000 0.871 61 S HN 0.737 nan 8.310 nan 0.000 0.465 62 E N 1.931 122.146 120.200 0.026 0.000 2.051 62 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 62 E C 2.192 178.815 176.600 0.038 0.000 0.991 62 E CA 1.414 57.832 56.400 0.030 0.000 0.799 62 E CB -1.267 28.447 29.700 0.024 0.000 0.748 62 E HN 0.867 nan 8.360 nan 0.000 0.449 63 T N -0.823 113.752 114.554 0.034 0.000 3.570 63 T HA 0.017 4.367 4.350 -0.000 0.000 0.258 63 T C 0.339 175.067 174.700 0.047 0.000 1.178 63 T CA 0.247 62.369 62.100 0.036 0.000 1.002 63 T CB -0.568 68.317 68.868 0.029 0.000 0.993 63 T HN 0.064 nan 8.240 nan 0.000 0.567 64 L N 0.568 121.826 121.223 0.058 0.000 2.680 64 L HA 0.398 4.738 4.340 -0.000 0.000 0.260 64 L C -1.030 175.898 176.870 0.097 0.000 0.975 64 L CA -0.344 54.543 54.840 0.079 0.000 0.920 64 L CB 1.813 43.918 42.059 0.076 0.000 1.234 64 L HN 0.081 nan 8.230 nan 0.000 0.429 65 S N 2.332 118.105 115.700 0.121 0.000 2.525 65 S HA 0.429 4.899 4.470 -0.000 0.000 0.290 65 S C 0.559 175.294 174.600 0.224 0.000 1.152 65 S CA -0.671 57.617 58.200 0.147 0.000 1.072 65 S CB 1.977 65.263 63.200 0.144 0.000 1.027 65 S HN 0.576 nan 8.310 nan 0.000 0.500 66 K N 0.843 121.369 120.400 0.210 0.000 2.360 66 K HA 0.229 4.549 4.320 -0.000 0.000 0.196 66 K C -0.508 176.239 176.600 0.244 0.000 1.049 66 K CA 0.234 56.671 56.287 0.251 0.000 1.049 66 K CB 0.663 33.225 32.500 0.103 0.000 0.881 66 K HN 0.296 nan 8.250 nan 0.000 0.542 67 V N 2.108 122.165 119.914 0.239 0.000 2.328 67 V HA 0.217 4.337 4.120 -0.000 0.000 0.278 67 V C -0.493 175.797 176.094 0.326 0.000 1.021 67 V CA -0.483 61.983 62.300 0.276 0.000 0.838 67 V CB 1.270 33.219 31.823 0.210 0.000 0.999 67 V HN 0.052 nan 8.190 nan 0.000 0.447 68 S N 5.050 120.949 115.700 0.332 0.000 2.532 68 S HA 0.650 5.120 4.470 -0.000 0.000 0.301 68 S C -0.508 174.048 174.600 -0.075 0.000 1.083 68 S CA -0.555 57.732 58.200 0.145 0.000 1.025 68 S CB 2.003 65.248 63.200 0.074 0.000 1.056 68 S HN 0.679 nan 8.310 nan 0.000 0.494 69 L N 4.037 125.025 121.223 -0.392 0.000 2.276 69 L HA 0.419 4.759 4.340 -0.000 0.000 0.286 69 L C 0.016 176.643 176.870 -0.405 0.000 1.061 69 L CA -0.442 53.888 54.840 -0.851 0.000 0.807 69 L CB 0.232 41.666 42.059 -1.042 0.000 1.177 69 L HN 0.760 nan 8.230 nan 0.000 0.429 70 L N 3.459 124.491 121.223 -0.318 0.000 2.286 70 L HA 0.193 4.533 4.340 -0.000 0.000 0.203 70 L C 0.845 177.607 176.870 -0.180 0.000 1.068 70 L CA 0.634 55.365 54.840 -0.182 0.000 0.811 70 L CB -0.044 41.947 42.059 -0.113 0.000 0.989 70 L HN 0.753 nan 8.230 nan 0.000 0.467 71 T N -4.843 109.555 114.554 -0.260 0.000 2.864 71 T HA 0.339 4.689 4.350 -0.000 0.000 0.299 71 T C -2.431 172.023 174.700 -0.410 0.000 1.166 71 T CA -1.671 60.186 62.100 -0.404 0.000 1.007 71 T CB 1.894 70.526 68.868 -0.395 0.000 1.219 71 T HN -0.242 nan 8.240 nan 0.000 0.506 72 P HA 0.071 nan 4.420 nan 0.000 0.234 72 P C -0.024 177.239 177.300 -0.063 0.000 1.162 72 P CA 0.943 63.894 63.100 -0.247 0.000 0.759 72 P CB 0.056 31.616 31.700 -0.233 0.000 0.813 73 D N -0.964 119.393 120.400 -0.072 0.000 2.556 73 D HA 0.282 4.922 4.640 -0.000 0.000 0.237 73 D C 0.503 176.880 176.300 0.129 0.000 1.296 73 D CA 0.032 54.083 54.000 0.086 0.000 0.807 73 D CB 1.078 41.937 40.800 0.098 0.000 1.084 73 D HN 0.263 nan 8.370 nan 0.000 0.510 74 I N 0.498 121.104 120.570 0.059 0.000 2.569 74 I HA 0.529 4.699 4.170 -0.000 0.000 0.290 74 I C -0.016 176.151 176.117 0.082 0.000 1.088 74 I CA -0.898 60.459 61.300 0.094 0.000 1.047 74 I CB 2.610 40.613 38.000 0.005 0.000 1.237 74 I HN -0.189 nan 8.210 nan 0.000 0.421 75 G N 3.600 112.563 108.800 0.272 0.000 2.563 75 G HA2 0.859 4.819 3.960 -0.000 0.000 0.302 75 G HA3 0.859 4.819 3.960 -0.000 0.000 0.302 75 G C -1.593 173.469 174.900 0.269 0.000 1.301 75 G CA -0.583 44.728 45.100 0.352 0.000 0.965 75 G HN 0.770 nan 8.290 nan 0.000 0.480 76 A N -0.194 122.780 122.820 0.257 0.000 2.423 76 A HA 0.929 5.249 4.320 -0.000 0.000 0.304 76 A C -1.162 176.619 177.584 0.329 0.000 1.104 76 A CA -0.871 51.327 52.037 0.268 0.000 0.757 76 A CB 2.192 21.340 19.000 0.247 0.000 1.313 76 A HN 1.856 nan 8.150 nan 0.000 0.423 77 V N 0.525 120.599 119.914 0.266 0.000 3.216 77 V HA 0.814 4.934 4.120 -0.000 0.000 0.302 77 V C -1.841 174.298 176.094 0.075 0.000 1.286 77 V CA -0.416 61.963 62.300 0.132 0.000 1.048 77 V CB 2.355 34.218 31.823 0.067 0.000 1.081 77 V HN 1.692 nan 8.190 nan 0.000 0.442 78 Y N 1.086 121.173 120.300 -0.355 0.000 2.829 78 Y HA 0.911 5.461 4.550 -0.000 0.000 0.322 78 Y C -0.910 174.879 175.900 -0.184 0.000 1.357 78 Y CA -1.307 56.633 58.100 -0.268 0.000 1.081 78 Y CB 1.537 39.743 38.460 -0.423 0.000 1.339 78 Y HN 0.484 nan 8.280 nan 0.000 0.469 79 S N 0.210 115.725 115.700 -0.308 0.000 2.603 79 S HA 0.744 5.214 4.470 -0.000 0.000 0.274 79 S C -0.315 174.308 174.600 0.039 0.000 1.168 79 S CA -0.127 57.885 58.200 -0.314 0.000 0.963 79 S CB 1.099 64.202 63.200 -0.161 0.000 1.078 79 S HN 1.761 nan 8.310 nan 0.000 0.477 80 G N 2.552 111.400 108.800 0.079 0.000 2.236 80 G HA2 0.032 3.992 3.960 -0.000 0.000 0.231 80 G HA3 0.032 3.992 3.960 -0.000 0.000 0.231 80 G C -1.304 173.786 174.900 0.317 0.000 1.334 80 G CA -0.997 44.227 45.100 0.206 0.000 1.137 80 G HN 0.606 nan 8.290 nan 0.000 0.482 81 M N 2.520 122.282 119.600 0.269 0.000 2.266 81 M HA 0.365 4.845 4.480 -0.000 0.000 0.340 81 M C 1.766 178.184 176.300 0.198 0.000 1.486 81 M CA 0.740 56.170 55.300 0.217 0.000 1.209 81 M CB 0.928 33.613 32.600 0.142 0.000 1.714 81 M HN 0.893 nan 8.290 nan 0.000 0.459 82 G N 4.258 113.197 108.800 0.231 0.000 2.529 82 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 82 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 82 G C -1.036 173.870 174.900 0.009 0.000 1.177 82 G CA 0.839 45.983 45.100 0.074 0.000 0.773 82 G HN 0.526 nan 8.290 nan 0.000 0.573 83 P HA -0.022 nan 4.420 nan 0.000 0.215 83 P C 1.113 178.441 177.300 0.047 0.000 1.153 83 P CA 1.429 64.552 63.100 0.037 0.000 0.853 83 P CB 0.009 31.733 31.700 0.039 0.000 0.788 84 D N -2.194 118.264 120.400 0.096 0.000 2.144 84 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 84 D C 1.790 178.178 176.300 0.146 0.000 0.984 84 D CA 1.002 55.134 54.000 0.220 0.000 0.834 84 D CB -0.948 40.042 40.800 0.316 0.000 0.955 84 D HN 0.210 nan 8.370 nan 0.000 0.465 85 Y N 1.567 121.767 120.300 -0.167 0.000 2.114 85 Y HA -0.140 4.410 4.550 -0.000 0.000 0.284 85 Y C 2.370 178.125 175.900 -0.241 0.000 1.143 85 Y CA 1.627 59.516 58.100 -0.353 0.000 1.135 85 Y CB -0.213 37.638 38.460 -1.014 0.000 0.980 85 Y HN -0.217 nan 8.280 nan 0.000 0.499 86 R N 0.168 120.468 120.500 -0.333 0.000 2.096 86 R HA -0.173 4.167 4.340 -0.000 0.000 0.240 86 R C 2.307 178.450 176.300 -0.263 0.000 1.139 86 R CA 2.451 58.346 56.100 -0.340 0.000 0.952 86 R CB -0.717 29.512 30.300 -0.119 0.000 0.854 86 R HN 0.481 nan 8.270 nan 0.000 0.436 87 V N -1.268 118.570 119.914 -0.128 0.000 2.667 87 V HA -0.099 4.021 4.120 -0.000 0.000 0.252 87 V C 2.022 178.045 176.094 -0.118 0.000 1.065 87 V CA 1.374 63.632 62.300 -0.069 0.000 1.083 87 V CB -0.440 31.409 31.823 0.044 0.000 0.692 87 V HN 0.264 nan 8.190 nan 0.000 0.468 88 L N -0.194 120.909 121.223 -0.201 0.000 2.141 88 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 88 L C 2.640 179.336 176.870 -0.290 0.000 1.094 88 L CA 1.270 55.929 54.840 -0.302 0.000 0.763 88 L CB -0.297 41.523 42.059 -0.399 0.000 0.908 88 L HN 0.275 nan 8.230 nan 0.000 0.437 89 V N -0.483 119.200 119.914 -0.384 0.000 2.427 89 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 89 V C 2.036 177.999 176.094 -0.218 0.000 1.051 89 V CA 1.680 63.768 62.300 -0.353 0.000 1.048 89 V CB -0.472 31.045 31.823 -0.510 0.000 0.666 89 V HN 0.439 nan 8.190 nan 0.000 0.456 90 D N 0.269 120.557 120.400 -0.187 0.000 2.097 90 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 90 D C 2.229 178.468 176.300 -0.101 0.000 0.984 90 D CA 1.202 55.126 54.000 -0.125 0.000 0.826 90 D CB -0.192 40.549 40.800 -0.099 0.000 0.973 90 D HN 0.395 nan 8.370 nan 0.000 0.460 91 K N 0.637 120.978 120.400 -0.098 0.000 2.103 91 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 91 K C 2.353 178.908 176.600 -0.074 0.000 1.048 91 K CA 0.958 57.201 56.287 -0.073 0.000 0.930 91 K CB -0.009 32.447 32.500 -0.072 0.000 0.716 91 K HN -0.066 nan 8.250 nan 0.000 0.444 92 S N 0.672 116.309 115.700 -0.105 0.000 2.355 92 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 92 S C 1.844 176.418 174.600 -0.043 0.000 1.031 92 S CA 1.119 59.266 58.200 -0.088 0.000 0.993 92 S CB -0.106 63.023 63.200 -0.118 0.000 0.859 92 S HN 0.273 nan 8.310 nan 0.000 0.453 93 R N 1.140 121.607 120.500 -0.054 0.000 2.096 93 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 93 R C 2.441 178.766 176.300 0.041 0.000 1.127 93 R CA 1.240 57.336 56.100 -0.007 0.000 0.968 93 R CB -0.175 30.088 30.300 -0.061 0.000 0.861 93 R HN 0.309 nan 8.270 nan 0.000 0.440 94 K N 0.626 121.015 120.400 -0.017 0.000 2.025 94 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 94 K C 1.981 178.620 176.600 0.066 0.000 1.049 94 K CA 1.146 57.425 56.287 -0.014 0.000 0.933 94 K CB -0.137 32.341 32.500 -0.037 0.000 0.714 94 K HN 0.049 nan 8.250 nan 0.000 0.438 95 V N 1.220 121.161 119.914 0.046 0.000 2.594 95 V HA -0.156 3.964 4.120 -0.000 0.000 0.253 95 V C 2.081 178.242 176.094 0.113 0.000 1.069 95 V CA 1.881 64.217 62.300 0.061 0.000 1.082 95 V CB -0.377 31.459 31.823 0.021 0.000 0.680 95 V HN 0.468 nan 8.190 nan 0.000 0.469 96 A N -1.331 121.571 122.820 0.138 0.000 2.019 96 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 96 A C 1.865 179.577 177.584 0.213 0.000 1.164 96 A CA 2.219 54.358 52.037 0.170 0.000 0.644 96 A CB -0.625 18.492 19.000 0.195 0.000 0.805 96 A HN 0.764 nan 8.150 nan 0.000 0.449 97 H N -1.066 118.058 119.070 0.089 0.000 2.337 97 H HA 0.003 4.559 4.556 -0.000 0.000 0.311 97 H C 2.693 178.044 175.328 0.038 0.000 1.054 97 H CA 2.039 58.124 56.048 0.062 0.000 1.385 97 H CB -0.630 29.156 29.762 0.039 0.000 1.437 97 H HN 0.559 nan 8.280 nan 0.000 0.553 98 T N -1.639 113.016 114.554 0.168 0.000 2.720 98 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 98 T C 1.925 176.652 174.700 0.045 0.000 1.037 98 T CA 1.861 64.006 62.100 0.075 0.000 1.144 98 T CB -0.547 68.351 68.868 0.049 0.000 0.864 98 T HN 0.136 nan 8.240 nan 0.000 0.444 99 S N -0.757 114.992 115.700 0.082 0.000 2.575 99 S HA 0.337 4.807 4.470 -0.000 0.000 0.215 99 S C 0.553 175.242 174.600 0.149 0.000 0.966 99 S CA -0.329 57.921 58.200 0.082 0.000 0.911 99 S CB -0.087 63.172 63.200 0.099 0.000 0.780 99 S HN 0.674 nan 8.310 nan 0.000 0.514 100 Y N 0.580 120.889 120.300 0.015 0.000 3.299 100 Y HA 0.314 4.864 4.550 -0.000 0.000 0.195 100 Y C 1.745 177.642 175.900 -0.005 0.000 0.972 100 Y CA 0.130 58.273 58.100 0.071 0.000 1.633 100 Y CB -0.131 38.383 38.460 0.090 0.000 1.465 100 Y HN -0.080 nan 8.280 nan 0.000 0.367 101 K N 0.929 121.410 120.400 0.135 0.000 2.063 101 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 101 K C 0.991 177.507 176.600 -0.140 0.000 1.048 101 K CA 1.531 57.750 56.287 -0.113 0.000 0.928 101 K CB -0.120 32.089 32.500 -0.485 0.000 0.713 101 K HN 0.196 nan 8.250 nan 0.000 0.442 102 R N 0.629 121.068 120.500 -0.101 0.000 2.526 102 R HA -0.039 4.301 4.340 -0.000 0.000 0.223 102 R C 0.293 176.491 176.300 -0.171 0.000 1.250 102 R CA -0.045 55.995 56.100 -0.100 0.000 1.227 102 R CB -0.394 29.880 30.300 -0.043 0.000 1.109 102 R HN 0.304 nan 8.270 nan 0.000 0.499 103 Y N 0.642 120.778 120.300 -0.273 0.000 2.499 103 Y HA -0.305 4.245 4.550 -0.000 0.000 0.243 103 Y C 2.020 177.834 175.900 -0.142 0.000 1.225 103 Y CA 1.393 59.346 58.100 -0.244 0.000 1.716 103 Y CB -0.927 37.292 38.460 -0.403 0.000 0.971 103 Y HN 0.512 nan 8.280 nan 0.000 0.675 104 G N -0.278 108.500 108.800 -0.036 0.000 2.155 104 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 104 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 104 G C 0.011 174.877 174.900 -0.057 0.000 0.983 104 G CA 0.516 45.583 45.100 -0.056 0.000 0.676 104 G HN 0.582 nan 8.290 nan 0.000 0.528 105 E N -1.176 119.027 120.200 0.006 0.000 2.429 105 E HA 0.628 4.978 4.350 -0.000 0.000 0.276 105 E C -0.971 175.652 176.600 0.038 0.000 0.953 105 E CA -1.438 54.965 56.400 0.006 0.000 0.787 105 E CB 1.083 30.861 29.700 0.131 0.000 1.307 105 E HN 0.099 nan 8.360 nan 0.000 0.458 106 Y N 1.157 121.502 120.300 0.074 0.000 2.397 106 Y HA 0.193 4.743 4.550 -0.000 0.000 0.335 106 Y C -1.694 174.046 175.900 -0.267 0.000 1.213 106 Y CA -1.538 56.535 58.100 -0.046 0.000 1.391 106 Y CB 0.243 38.659 38.460 -0.073 0.000 1.293 106 Y HN 0.340 nan 8.280 nan 0.000 0.557 107 P HA 0.059 nan 4.420 nan 0.000 0.269 107 P C -2.675 174.326 177.300 -0.499 0.000 1.215 107 P CA -1.284 61.132 63.100 -1.141 0.000 0.780 107 P CB 0.459 31.639 31.700 -0.867 0.000 0.898 108 P HA 0.071 nan 4.420 nan 0.000 0.282 108 P C 0.861 178.047 177.300 -0.190 0.000 1.249 108 P CA -0.078 62.894 63.100 -0.213 0.000 0.806 108 P CB 0.451 32.056 31.700 -0.159 0.000 0.984 109 T N 2.750 117.243 114.554 -0.102 0.000 2.594 109 T HA -0.278 4.072 4.350 -0.000 0.000 0.266 109 T C 1.669 176.226 174.700 -0.238 0.000 1.070 109 T CA 2.720 64.773 62.100 -0.078 0.000 1.166 109 T CB -0.807 68.113 68.868 0.088 0.000 0.862 109 T HN 0.624 nan 8.240 nan 0.000 0.436 110 K N 1.518 121.764 120.400 -0.257 0.000 2.074 110 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 110 K C 2.343 178.668 176.600 -0.458 0.000 1.048 110 K CA 1.582 57.555 56.287 -0.524 0.000 0.926 110 K CB -0.720 31.640 32.500 -0.233 0.000 0.713 110 K HN 0.306 nan 8.250 nan 0.000 0.444 111 L N 0.479 121.529 121.223 -0.288 0.000 2.027 111 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 111 L C 2.663 179.383 176.870 -0.250 0.000 1.074 111 L CA 0.612 55.314 54.840 -0.230 0.000 0.745 111 L CB -0.509 41.453 42.059 -0.163 0.000 0.898 111 L HN 0.192 nan 8.230 nan 0.000 0.433 112 L N -0.267 120.801 121.223 -0.258 0.000 2.012 112 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 112 L C 2.412 179.130 176.870 -0.253 0.000 1.073 112 L CA 1.689 56.404 54.840 -0.209 0.000 0.748 112 L CB -0.498 41.457 42.059 -0.174 0.000 0.891 112 L HN -0.079 nan 8.230 nan 0.000 0.431 113 V N -0.992 118.705 119.914 -0.361 0.000 2.287 113 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 113 V C 2.789 178.536 176.094 -0.578 0.000 1.053 113 V CA 1.970 63.986 62.300 -0.473 0.000 1.027 113 V CB -0.884 30.503 31.823 -0.726 0.000 0.646 113 V HN 0.674 nan 8.190 nan 0.000 0.447 114 S N -1.004 114.302 115.700 -0.656 0.000 2.387 114 S HA -0.246 4.224 4.470 -0.000 0.000 0.230 114 S C 2.027 176.487 174.600 -0.233 0.000 1.035 114 S CA 1.729 59.621 58.200 -0.513 0.000 1.014 114 S CB -0.278 62.736 63.200 -0.311 0.000 0.836 114 S HN 0.630 nan 8.310 nan 0.000 0.466 115 E N 0.485 120.571 120.200 -0.190 0.000 2.047 115 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 115 E C 2.295 178.830 176.600 -0.108 0.000 0.987 115 E CA 1.178 57.515 56.400 -0.105 0.000 0.799 115 E CB -0.609 29.046 29.700 -0.075 0.000 0.752 115 E HN 0.453 nan 8.360 nan 0.000 0.449 116 V N 1.710 121.534 119.914 -0.150 0.000 2.295 116 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 116 V C 2.503 178.518 176.094 -0.131 0.000 1.049 116 V CA 1.801 64.010 62.300 -0.152 0.000 1.024 116 V CB -0.950 30.776 31.823 -0.162 0.000 0.648 116 V HN 0.239 nan 8.190 nan 0.000 0.447 117 A N -0.235 122.513 122.820 -0.121 0.000 1.940 117 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 117 A C 2.361 179.949 177.584 0.006 0.000 1.176 117 A CA 2.334 54.356 52.037 -0.025 0.000 0.631 117 A CB -0.523 18.521 19.000 0.074 0.000 0.814 117 A HN 0.553 nan 8.150 nan 0.000 0.446 118 K N -0.256 120.138 120.400 -0.010 0.000 2.057 118 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 118 K C 1.862 178.473 176.600 0.018 0.000 1.049 118 K CA 1.518 57.814 56.287 0.014 0.000 0.931 118 K CB -0.318 32.187 32.500 0.007 0.000 0.714 118 K HN 0.513 nan 8.250 nan 0.000 0.440 119 I N 0.918 121.480 120.570 -0.013 0.000 2.163 119 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 119 I C 2.511 178.672 176.117 0.073 0.000 1.085 119 I CA 1.556 62.859 61.300 0.005 0.000 1.347 119 I CB -0.207 37.740 38.000 -0.087 0.000 1.044 119 I HN 0.296 nan 8.210 nan 0.000 0.408 120 M N -0.451 119.152 119.600 0.005 0.000 2.175 120 M HA -0.217 4.263 4.480 -0.000 0.000 0.264 120 M C 2.392 178.782 176.300 0.150 0.000 1.063 120 M CA 1.475 56.847 55.300 0.121 0.000 1.119 120 M CB -0.493 32.121 32.600 0.024 0.000 1.377 120 M HN 0.253 nan 8.290 nan 0.000 0.415 121 Q N 1.309 121.161 119.800 0.087 0.000 2.061 121 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 121 Q C 1.540 177.583 176.000 0.072 0.000 0.984 121 Q CA 1.965 57.811 55.803 0.071 0.000 0.846 121 Q CB -0.185 28.586 28.738 0.056 0.000 0.902 121 Q HN 0.605 nan 8.270 nan 0.000 0.421 122 E N -0.021 120.227 120.200 0.081 0.000 2.085 122 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 122 E C 1.645 178.285 176.600 0.067 0.000 0.994 122 E CA 1.047 57.489 56.400 0.070 0.000 0.801 122 E CB -0.189 29.554 29.700 0.072 0.000 0.743 122 E HN 0.430 nan 8.360 nan 0.000 0.453 123 A N 0.455 123.342 122.820 0.112 0.000 2.264 123 A HA -0.058 4.262 4.320 -0.000 0.000 0.207 123 A C 1.801 179.392 177.584 0.011 0.000 1.196 123 A CA 0.978 53.043 52.037 0.048 0.000 0.778 123 A CB -0.217 18.812 19.000 0.048 0.000 0.779 123 A HN 0.094 nan 8.150 nan 0.000 0.483 124 T N -1.886 112.683 114.554 0.026 0.000 2.985 124 T HA 0.147 4.497 4.350 -0.000 0.000 0.254 124 T C 1.506 176.186 174.700 -0.034 0.000 1.021 124 T CA 0.853 62.947 62.100 -0.009 0.000 0.957 124 T CB 0.227 69.099 68.868 0.007 0.000 1.047 124 T HN 0.664 nan 8.240 nan 0.000 0.511 125 Q N -0.228 119.566 119.800 -0.010 0.000 2.237 125 Q HA 0.269 4.609 4.340 -0.000 0.000 0.254 125 Q C 0.031 176.034 176.000 0.004 0.000 0.771 125 Q CA -0.021 55.777 55.803 -0.009 0.000 0.958 125 Q CB 0.808 29.551 28.738 0.008 0.000 1.202 125 Q HN 0.225 nan 8.270 nan 0.000 0.492 126 S N 0.652 116.358 115.700 0.011 0.000 2.576 126 S HA 0.326 4.796 4.470 -0.000 0.000 0.272 126 S C 0.449 175.056 174.600 0.012 0.000 1.352 126 S CA 0.113 58.322 58.200 0.015 0.000 1.021 126 S CB 0.793 64.004 63.200 0.018 0.000 0.887 126 S HN 0.427 nan 8.310 nan 0.000 0.542 127 G N -0.310 108.504 108.800 0.024 0.000 2.483 127 G HA2 0.439 4.399 3.960 -0.000 0.000 0.248 127 G HA3 0.439 4.399 3.960 -0.000 0.000 0.248 127 G C 0.933 175.859 174.900 0.042 0.000 1.248 127 G CA -0.190 44.934 45.100 0.040 0.000 0.838 127 G HN 1.485 nan 8.290 nan 0.000 0.566 128 G N -0.792 108.046 108.800 0.064 0.000 2.356 128 G HA2 0.132 4.092 3.960 -0.000 0.000 0.296 128 G HA3 0.132 4.092 3.960 -0.000 0.000 0.296 128 G C 0.216 175.067 174.900 -0.082 0.000 1.022 128 G CA 0.996 46.109 45.100 0.022 0.000 0.961 128 G HN 2.042 nan 8.290 nan 0.000 0.510 129 V N -4.048 115.815 119.914 -0.084 0.000 3.206 129 V HA 0.986 5.106 4.120 -0.000 0.000 0.305 129 V C -0.259 175.763 176.094 -0.121 0.000 1.257 129 V CA -1.066 61.162 62.300 -0.120 0.000 1.057 129 V CB 1.851 33.606 31.823 -0.113 0.000 1.075 129 V HN 1.029 nan 8.190 nan 0.000 0.443 130 R N 0.389 120.796 120.500 -0.155 0.000 2.711 130 R HA 0.836 5.176 4.340 -0.000 0.000 0.284 130 R C -3.034 173.165 176.300 -0.169 0.000 0.968 130 R CA -1.845 54.177 56.100 -0.130 0.000 0.924 130 R CB 1.508 31.740 30.300 -0.114 0.000 1.162 130 R HN 0.503 nan 8.270 nan 0.000 0.465 131 P HA -0.014 nan 4.420 nan 0.000 0.268 131 P C -0.896 176.365 177.300 -0.065 0.000 1.208 131 P CA -0.019 63.058 63.100 -0.038 0.000 0.777 131 P CB 0.279 31.992 31.700 0.022 0.000 0.875 132 F N 0.395 120.358 119.950 0.021 0.000 2.518 132 F HA 0.237 4.764 4.527 -0.000 0.000 0.359 132 F C 1.859 177.691 175.800 0.053 0.000 1.118 132 F CA 0.730 58.750 58.000 0.033 0.000 1.287 132 F CB -0.010 39.011 39.000 0.036 0.000 1.132 132 F HN 0.296 nan 8.300 nan 0.000 0.587 133 G N 2.613 111.538 108.800 0.208 0.000 3.709 133 G HA2 0.447 4.407 3.960 -0.000 0.000 0.272 133 G HA3 0.447 4.407 3.960 -0.000 0.000 0.272 133 G C -0.665 174.360 174.900 0.208 0.000 1.259 133 G CA 0.104 45.305 45.100 0.169 0.000 1.512 133 G HN 0.609 nan 8.290 nan 0.000 0.625 134 V N -3.808 116.251 119.914 0.242 0.000 3.181 134 V HA 0.925 5.045 4.120 -0.000 0.000 0.308 134 V C -0.735 175.484 176.094 0.208 0.000 1.214 134 V CA -1.020 61.429 62.300 0.249 0.000 1.053 134 V CB 1.950 33.946 31.823 0.287 0.000 1.069 134 V HN -0.004 nan 8.190 nan 0.000 0.441 135 S N 1.296 117.121 115.700 0.208 0.000 2.547 135 S HA 0.855 5.325 4.470 -0.000 0.000 0.281 135 S C -0.897 173.815 174.600 0.187 0.000 1.118 135 S CA -0.623 57.681 58.200 0.173 0.000 0.947 135 S CB 1.341 64.630 63.200 0.150 0.000 1.053 135 S HN 0.811 nan 8.310 nan 0.000 0.482 136 L N 2.578 123.907 121.223 0.176 0.000 2.319 136 L HA 0.704 5.044 4.340 -0.000 0.000 0.267 136 L C -1.073 175.899 176.870 0.170 0.000 1.011 136 L CA -0.978 53.977 54.840 0.191 0.000 0.818 136 L CB 1.177 43.358 42.059 0.203 0.000 1.316 136 L HN 0.365 nan 8.230 nan 0.000 0.432 137 L N 2.900 124.219 121.223 0.160 0.000 2.372 137 L HA 0.550 4.890 4.340 -0.000 0.000 0.273 137 L C -0.851 176.126 176.870 0.179 0.000 0.989 137 L CA -0.233 54.702 54.840 0.157 0.000 0.841 137 L CB 1.883 43.995 42.059 0.088 0.000 1.225 137 L HN 0.467 nan 8.230 nan 0.000 0.414 138 I N 2.869 123.562 120.570 0.206 0.000 2.377 138 I HA 0.657 4.827 4.170 -0.000 0.000 0.293 138 I C 0.133 176.388 176.117 0.230 0.000 0.987 138 I CA -0.368 61.050 61.300 0.196 0.000 1.185 138 I CB 1.992 40.077 38.000 0.142 0.000 1.341 138 I HN 0.600 nan 8.210 nan 0.000 0.455 139 A N 4.434 127.386 122.820 0.220 0.000 2.374 139 A HA 0.937 5.257 4.320 -0.000 0.000 0.305 139 A C -0.317 177.418 177.584 0.251 0.000 1.053 139 A CA -0.384 51.793 52.037 0.233 0.000 0.726 139 A CB 1.559 20.677 19.000 0.197 0.000 1.229 139 A HN 0.870 nan 8.150 nan 0.000 0.431 140 G N 0.440 109.402 108.800 0.270 0.000 2.663 140 G HA2 0.609 4.569 3.960 -0.000 0.000 0.299 140 G HA3 0.609 4.569 3.960 -0.000 0.000 0.299 140 G C -1.755 173.330 174.900 0.308 0.000 1.372 140 G CA -0.379 44.879 45.100 0.263 0.000 0.781 140 G HN 1.163 nan 8.290 nan 0.000 0.491 141 H N 0.313 119.440 119.070 0.095 0.000 2.966 141 H HA 0.525 5.081 4.556 -0.000 0.000 0.347 141 H C -1.723 173.557 175.328 -0.080 0.000 1.048 141 H CA -0.387 55.620 56.048 -0.068 0.000 1.295 141 H CB 2.156 31.748 29.762 -0.283 0.000 1.744 141 H HN 0.736 nan 8.280 nan 0.000 0.513 142 D N 1.859 121.910 120.400 -0.581 0.000 2.423 142 D HA 0.134 4.774 4.640 -0.000 0.000 0.235 142 D C 0.954 176.929 176.300 -0.541 0.000 1.011 142 D CA -0.844 52.950 54.000 -0.343 0.000 0.963 142 D CB 1.816 42.542 40.800 -0.123 0.000 1.349 142 D HN 0.524 nan 8.370 nan 0.000 0.508 143 E N -0.167 119.927 120.200 -0.177 0.000 2.085 143 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 143 E C 0.685 177.129 176.600 -0.260 0.000 0.994 143 E CA 1.190 57.481 56.400 -0.182 0.000 0.801 143 E CB -0.069 29.578 29.700 -0.089 0.000 0.743 143 E HN 0.563 nan 8.360 nan 0.000 0.453 144 F N -0.006 119.858 119.950 -0.142 0.000 2.765 144 F HA 0.170 4.697 4.527 -0.000 0.000 0.302 144 F C 1.610 177.349 175.800 -0.101 0.000 1.111 144 F CA 0.228 58.170 58.000 -0.097 0.000 1.359 144 F CB 0.345 39.307 39.000 -0.063 0.000 1.097 144 F HN 0.020 nan 8.300 nan 0.000 0.577 145 N N -0.902 117.789 118.700 -0.014 0.000 2.193 145 N HA 0.212 4.952 4.740 -0.000 0.000 0.210 145 N C 1.329 176.773 175.510 -0.110 0.000 1.215 145 N CA 0.888 53.923 53.050 -0.026 0.000 0.901 145 N CB 1.156 39.649 38.487 0.010 0.000 1.060 145 N HN 0.290 nan 8.380 nan 0.000 0.508 146 G N 1.616 110.221 108.800 -0.326 0.000 2.527 146 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.268 146 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.268 146 G C -0.376 174.282 174.900 -0.403 0.000 1.175 146 G CA -0.179 44.668 45.100 -0.421 0.000 0.962 146 G HN 0.159 nan 8.290 nan 0.000 0.560 147 F N -0.197 119.857 119.950 0.172 0.000 2.380 147 F HA 0.815 5.342 4.527 -0.000 0.000 0.319 147 F C 0.575 176.447 175.800 0.120 0.000 1.113 147 F CA -0.171 57.944 58.000 0.191 0.000 1.056 147 F CB 1.603 40.718 39.000 0.193 0.000 1.289 147 F HN 0.630 nan 8.300 nan 0.000 0.515 148 L N 1.480 122.698 121.223 -0.009 0.000 2.705 148 L HA 0.445 4.785 4.340 -0.000 0.000 0.260 148 L C -2.232 174.601 176.870 -0.062 0.000 0.921 148 L CA -0.587 54.297 54.840 0.074 0.000 0.948 148 L CB 0.922 43.044 42.059 0.104 0.000 1.427 148 L HN 0.519 nan 8.230 nan 0.000 0.432 149 Y N 2.267 122.706 120.300 0.232 0.000 2.570 149 Y HA 0.725 5.275 4.550 -0.000 0.000 0.345 149 Y C -0.362 175.737 175.900 0.331 0.000 1.014 149 Y CA -0.390 57.874 58.100 0.274 0.000 1.063 149 Y CB 2.157 40.696 38.460 0.131 0.000 1.272 149 Y HN 0.650 nan 8.280 nan 0.000 0.477 150 Q N 1.478 121.636 119.800 0.597 0.000 2.356 150 Q HA 0.763 5.103 4.340 -0.000 0.000 0.270 150 Q C -2.142 174.022 176.000 0.273 0.000 1.058 150 Q CA -0.867 55.227 55.803 0.485 0.000 0.802 150 Q CB 2.158 31.379 28.738 0.806 0.000 1.303 150 Q HN 0.589 nan 8.270 nan 0.000 0.444 151 V N 2.841 122.867 119.914 0.187 0.000 2.531 151 V HA 0.416 4.536 4.120 -0.000 0.000 0.301 151 V C -0.924 175.234 176.094 0.107 0.000 1.034 151 V CA -0.906 61.447 62.300 0.087 0.000 0.865 151 V CB 1.864 33.720 31.823 0.055 0.000 0.995 151 V HN 0.782 nan 8.190 nan 0.000 0.424 152 D N 4.649 125.097 120.400 0.079 0.000 2.326 152 D HA 0.455 5.095 4.640 -0.000 0.000 0.248 152 D C -1.804 174.562 176.300 0.111 0.000 1.001 152 D CA -1.977 52.102 54.000 0.130 0.000 0.961 152 D CB 1.987 42.897 40.800 0.183 0.000 1.183 152 D HN 0.172 nan 8.370 nan 0.000 0.502 153 P HA -0.169 nan 4.420 nan 0.000 0.218 153 P C 1.134 178.501 177.300 0.112 0.000 1.146 153 P CA 1.392 64.579 63.100 0.144 0.000 0.813 153 P CB 0.175 31.958 31.700 0.138 0.000 0.778 154 S N -2.126 113.627 115.700 0.089 0.000 2.423 154 S HA 0.065 4.535 4.470 -0.000 0.000 0.231 154 S C 1.829 176.463 174.600 0.058 0.000 1.014 154 S CA 1.132 59.370 58.200 0.063 0.000 0.965 154 S CB -1.209 62.032 63.200 0.068 0.000 0.785 154 S HN 0.295 nan 8.310 nan 0.000 0.495 155 G N 0.121 108.956 108.800 0.059 0.000 2.184 155 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.206 155 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.206 155 G C 0.093 175.013 174.900 0.032 0.000 0.995 155 G CA -0.018 45.114 45.100 0.054 0.000 0.651 155 G HN 0.638 nan 8.290 nan 0.000 0.511 156 S N 0.484 116.164 115.700 -0.033 0.000 2.565 156 S HA 0.663 5.133 4.470 -0.000 0.000 0.276 156 S C -0.298 174.034 174.600 -0.447 0.000 1.326 156 S CA 0.345 58.420 58.200 -0.207 0.000 1.045 156 S CB 0.680 63.828 63.200 -0.087 0.000 0.918 156 S HN 1.112 nan 8.310 nan 0.000 0.505 157 Y N -0.031 119.862 120.300 -0.679 0.000 2.534 157 Y HA 0.838 5.388 4.550 -0.000 0.000 0.345 157 Y C -1.481 173.914 175.900 -0.842 0.000 1.031 157 Y CA -2.048 55.563 58.100 -0.815 0.000 1.022 157 Y CB 0.753 39.037 38.460 -0.294 0.000 1.292 157 Y HN 0.489 nan 8.280 nan 0.000 0.459 158 F N 0.698 120.834 119.950 0.310 0.000 2.619 158 F HA 0.780 5.307 4.527 -0.000 0.000 0.308 158 F C -3.094 172.692 175.800 -0.024 0.000 1.097 158 F CA -3.014 55.015 58.000 0.048 0.000 0.953 158 F CB 1.836 40.666 39.000 -0.284 0.000 1.287 158 F HN 0.296 nan 8.300 nan 0.000 0.446 159 P HA 0.287 nan 4.420 nan 0.000 0.290 159 P C -1.632 175.387 177.300 -0.468 0.000 1.276 159 P CA -0.101 62.701 63.100 -0.497 0.000 0.808 159 P CB 1.213 32.589 31.700 -0.540 0.000 0.966 160 W N 1.917 123.098 121.300 -0.199 0.000 2.929 160 W HA 0.465 5.125 4.660 -0.000 0.000 0.345 160 W C 1.448 177.818 176.519 -0.248 0.000 1.151 160 W CA -0.514 56.722 57.345 -0.182 0.000 1.111 160 W CB 1.639 31.025 29.460 -0.123 0.000 1.449 160 W HN 0.261 nan 8.180 nan 0.000 0.572 161 K N 0.987 121.333 120.400 -0.090 0.000 2.276 161 K HA 0.533 4.853 4.320 -0.000 0.000 0.198 161 K C 0.117 176.476 176.600 -0.402 0.000 1.052 161 K CA 0.555 56.587 56.287 -0.425 0.000 0.984 161 K CB 0.681 32.468 32.500 -1.188 0.000 0.836 161 K HN 0.338 nan 8.250 nan 0.000 0.490 162 A N 0.291 122.933 122.820 -0.297 0.000 2.599 162 A HA 0.574 4.894 4.320 -0.000 0.000 0.294 162 A C -0.998 176.425 177.584 -0.268 0.000 1.055 162 A CA -0.498 51.402 52.037 -0.228 0.000 0.683 162 A CB 1.832 20.670 19.000 -0.269 0.000 1.278 162 A HN -0.059 nan 8.150 nan 0.000 0.412 163 T N -0.930 113.410 114.554 -0.356 0.000 2.717 163 T HA 0.773 5.123 4.350 -0.000 0.000 0.315 163 T C -1.624 172.831 174.700 -0.407 0.000 1.746 163 T CA 0.515 62.248 62.100 -0.611 0.000 1.001 163 T CB 1.031 69.012 68.868 -1.478 0.000 1.673 163 T HN 2.544 nan 8.240 nan 0.000 0.498 164 A N 1.749 124.340 122.820 -0.382 0.000 2.539 164 A HA 0.925 5.245 4.320 -0.000 0.000 0.296 164 A C -1.006 176.456 177.584 -0.204 0.000 1.073 164 A CA -0.796 51.105 52.037 -0.226 0.000 0.700 164 A CB 1.099 20.013 19.000 -0.143 0.000 1.296 164 A HN 1.255 nan 8.150 nan 0.000 0.405 165 I N -1.389 119.099 120.570 -0.136 0.000 2.934 165 I HA 0.948 5.118 4.170 -0.000 0.000 0.306 165 I C 0.410 176.482 176.117 -0.076 0.000 1.110 165 I CA -0.388 60.859 61.300 -0.089 0.000 1.019 165 I CB 2.002 39.972 38.000 -0.050 0.000 1.227 165 I HN 1.923 nan 8.210 nan 0.000 0.434 166 G N 2.508 111.279 108.800 -0.049 0.000 2.660 166 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.247 166 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.247 166 G C 0.138 175.012 174.900 -0.043 0.000 1.328 166 G CA 0.110 45.181 45.100 -0.049 0.000 0.884 166 G HN 1.063 nan 8.290 nan 0.000 0.531 167 K N -0.431 119.944 120.400 -0.041 0.000 2.057 167 K HA -0.258 4.062 4.320 -0.000 0.000 0.230 167 K C 2.151 178.730 176.600 -0.036 0.000 0.885 167 K CA 2.620 58.886 56.287 -0.035 0.000 1.000 167 K CB -0.875 31.601 32.500 -0.040 0.000 0.664 167 K HN 1.270 nan 8.250 nan 0.000 0.621 168 G N -0.144 108.630 108.800 -0.044 0.000 3.530 168 G HA2 0.081 4.041 3.960 -0.000 0.000 0.269 168 G HA3 0.081 4.041 3.960 -0.000 0.000 0.269 168 G C 0.947 175.820 174.900 -0.045 0.000 1.314 168 G CA 0.448 45.522 45.100 -0.043 0.000 1.441 168 G HN 0.443 nan 8.290 nan 0.000 0.595 169 S N -0.323 115.348 115.700 -0.049 0.000 2.356 169 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 169 S C 2.323 176.888 174.600 -0.058 0.000 1.032 169 S CA 1.432 59.593 58.200 -0.065 0.000 1.005 169 S CB -0.516 62.641 63.200 -0.071 0.000 0.867 169 S HN 0.164 nan 8.310 nan 0.000 0.449 170 V N 3.222 123.112 119.914 -0.040 0.000 2.255 170 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 170 V C 3.195 179.279 176.094 -0.017 0.000 1.051 170 V CA 1.781 64.064 62.300 -0.029 0.000 1.018 170 V CB -1.893 29.920 31.823 -0.017 0.000 0.641 170 V HN 0.673 nan 8.190 nan 0.000 0.445 171 A N 0.326 123.137 122.820 -0.016 0.000 1.883 171 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 171 A C 2.451 180.052 177.584 0.029 0.000 1.186 171 A CA 2.550 54.585 52.037 -0.004 0.000 0.624 171 A CB -0.989 17.995 19.000 -0.027 0.000 0.822 171 A HN 0.649 nan 8.150 nan 0.000 0.444 172 A N -0.414 122.414 122.820 0.013 0.000 1.877 172 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 172 A C 2.125 179.727 177.584 0.030 0.000 1.186 172 A CA 1.762 53.827 52.037 0.046 0.000 0.620 172 A CB -0.459 18.540 19.000 -0.003 0.000 0.822 172 A HN 0.515 nan 8.150 nan 0.000 0.443 173 K N -0.837 119.541 120.400 -0.036 0.000 2.063 173 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 173 K C 2.124 178.712 176.600 -0.020 0.000 1.048 173 K CA 1.819 58.061 56.287 -0.075 0.000 0.928 173 K CB -0.470 31.964 32.500 -0.111 0.000 0.713 173 K HN 0.519 nan 8.250 nan 0.000 0.442 174 T N 1.147 115.714 114.554 0.022 0.000 2.708 174 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 174 T C 1.457 176.220 174.700 0.105 0.000 1.037 174 T CA 1.134 63.265 62.100 0.053 0.000 1.146 174 T CB -0.361 68.541 68.868 0.057 0.000 0.865 174 T HN 0.169 nan 8.240 nan 0.000 0.435 175 F N 1.614 121.549 119.950 -0.025 0.000 2.269 175 F HA 0.049 4.576 4.527 -0.000 0.000 0.301 175 F C 1.776 177.578 175.800 0.004 0.000 1.082 175 F CA 0.622 58.612 58.000 -0.017 0.000 1.360 175 F CB -0.583 38.397 39.000 -0.034 0.000 1.041 175 F HN 0.090 nan 8.300 nan 0.000 0.512 176 L N -0.326 120.815 121.223 -0.137 0.000 2.095 176 L HA -0.136 4.204 4.340 -0.000 0.000 0.204 176 L C 2.309 179.128 176.870 -0.085 0.000 1.080 176 L CA 1.197 55.922 54.840 -0.191 0.000 0.759 176 L CB -0.683 41.313 42.059 -0.106 0.000 0.914 176 L HN 0.069 nan 8.230 nan 0.000 0.439 177 E N 0.303 120.483 120.200 -0.034 0.000 2.160 177 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 177 E C 2.053 178.676 176.600 0.039 0.000 0.991 177 E CA 1.070 57.486 56.400 0.026 0.000 0.810 177 E CB -0.001 29.714 29.700 0.024 0.000 0.742 177 E HN 0.461 nan 8.360 nan 0.000 0.466 178 K N 0.379 120.766 120.400 -0.022 0.000 2.007 178 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 178 K C 2.115 178.680 176.600 -0.059 0.000 1.047 178 K CA 0.751 57.025 56.287 -0.022 0.000 0.937 178 K CB 0.088 32.587 32.500 -0.002 0.000 0.718 178 K HN -0.027 nan 8.250 nan 0.000 0.438 179 R N -0.273 120.115 120.500 -0.186 0.000 2.236 179 R HA -0.042 4.298 4.340 -0.000 0.000 0.208 179 R C 0.569 176.827 176.300 -0.071 0.000 1.036 179 R CA 0.280 56.272 56.100 -0.180 0.000 1.001 179 R CB -0.440 29.626 30.300 -0.390 0.000 0.896 179 R HN 0.224 nan 8.270 nan 0.000 0.464 180 W N 3.518 124.730 121.300 -0.147 0.000 2.272 180 W HA 0.117 4.777 4.660 -0.000 0.000 0.318 180 W C -0.119 176.369 176.519 -0.052 0.000 1.255 180 W CA -0.076 57.216 57.345 -0.088 0.000 1.200 180 W CB 0.545 29.962 29.460 -0.073 0.000 1.170 180 W HN 0.163 nan 8.180 nan 0.000 0.549 181 N N 1.576 119.605 118.700 -1.120 0.000 2.732 181 N HA 0.256 4.996 4.740 -0.000 0.000 0.259 181 N C -0.549 173.945 175.510 -1.693 0.000 1.402 181 N CA -0.695 51.744 53.050 -1.019 0.000 0.829 181 N CB 1.217 39.431 38.487 -0.455 0.000 1.495 181 N HN 0.320 nan 8.380 nan 0.000 0.511 182 D N -1.451 118.398 120.400 -0.920 0.000 2.319 182 D HA 0.013 4.653 4.640 -0.000 0.000 0.230 182 D C -0.229 175.889 176.300 -0.303 0.000 1.094 182 D CA 0.360 54.040 54.000 -0.533 0.000 0.856 182 D CB -0.133 40.612 40.800 -0.092 0.000 0.915 182 D HN 0.737 nan 8.370 nan 0.000 0.517 183 E N -0.053 119.942 120.200 -0.341 0.000 2.734 183 E HA 0.218 4.568 4.350 -0.000 0.000 0.211 183 E C 0.022 176.498 176.600 -0.206 0.000 0.991 183 E CA -0.364 55.914 56.400 -0.202 0.000 1.065 183 E CB 0.801 30.410 29.700 -0.150 0.000 1.047 183 E HN 0.272 nan 8.360 nan 0.000 0.470 184 L N 1.695 122.746 121.223 -0.287 0.000 2.439 184 L HA 0.138 4.478 4.340 -0.000 0.000 0.269 184 L C 0.751 177.538 176.870 -0.139 0.000 1.179 184 L CA 0.268 54.972 54.840 -0.226 0.000 0.828 184 L CB 0.468 42.352 42.059 -0.292 0.000 1.106 184 L HN 0.130 nan 8.230 nan 0.000 0.467 185 E N 1.532 121.667 120.200 -0.108 0.000 2.227 185 E HA 0.095 4.445 4.350 -0.000 0.000 0.268 185 E C 0.453 177.001 176.600 -0.086 0.000 0.990 185 E CA -0.678 55.669 56.400 -0.088 0.000 0.856 185 E CB 1.813 31.469 29.700 -0.073 0.000 1.159 185 E HN 0.437 nan 8.360 nan 0.000 0.401 186 L N 3.141 124.305 121.223 -0.100 0.000 1.978 186 L HA -0.224 4.116 4.340 -0.000 0.000 0.218 186 L C 1.950 178.784 176.870 -0.060 0.000 1.075 186 L CA 2.015 56.795 54.840 -0.101 0.000 0.767 186 L CB -0.516 41.466 42.059 -0.127 0.000 0.890 186 L HN 0.591 nan 8.230 nan 0.000 0.434 187 E N -0.154 120.015 120.200 -0.052 0.000 2.130 187 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 187 E C 1.898 178.498 176.600 -0.001 0.000 0.998 187 E CA 1.590 57.972 56.400 -0.030 0.000 0.806 187 E CB -0.401 29.273 29.700 -0.042 0.000 0.738 187 E HN 0.625 nan 8.360 nan 0.000 0.459 188 D N 0.335 120.725 120.400 -0.017 0.000 2.117 188 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 188 D C 1.856 178.188 176.300 0.054 0.000 0.987 188 D CA 1.490 55.496 54.000 0.010 0.000 0.829 188 D CB -0.363 40.413 40.800 -0.040 0.000 0.961 188 D HN 0.181 nan 8.370 nan 0.000 0.460 189 A N 0.849 123.676 122.820 0.012 0.000 1.877 189 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 189 A C 2.398 180.007 177.584 0.042 0.000 1.186 189 A CA 0.955 53.008 52.037 0.026 0.000 0.620 189 A CB -0.791 18.217 19.000 0.013 0.000 0.822 189 A HN 0.200 nan 8.150 nan 0.000 0.443 190 I N -1.133 119.458 120.570 0.035 0.000 2.194 190 I HA -0.322 3.848 4.170 -0.000 0.000 0.246 190 I C 2.532 178.701 176.117 0.087 0.000 1.093 190 I CA 1.958 63.282 61.300 0.039 0.000 1.355 190 I CB -0.574 37.438 38.000 0.020 0.000 1.046 190 I HN 0.564 nan 8.210 nan 0.000 0.413 191 H N 1.677 120.753 119.070 0.009 0.000 2.270 191 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 191 H C 2.172 177.538 175.328 0.062 0.000 1.077 191 H CA 2.002 58.070 56.048 0.032 0.000 1.294 191 H CB -0.208 29.564 29.762 0.017 0.000 1.371 191 H HN 0.158 nan 8.280 nan 0.000 0.491 192 I N 0.437 121.004 120.570 -0.005 0.000 2.248 192 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 192 I C 2.668 178.782 176.117 -0.005 0.000 1.107 192 I CA 1.168 62.431 61.300 -0.062 0.000 1.373 192 I CB -1.082 36.893 38.000 -0.041 0.000 1.055 192 I HN 0.436 nan 8.210 nan 0.000 0.418 193 A N 1.642 124.475 122.820 0.022 0.000 1.858 193 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 193 A C 2.359 179.992 177.584 0.081 0.000 1.190 193 A CA 1.394 53.458 52.037 0.045 0.000 0.617 193 A CB -0.925 18.096 19.000 0.034 0.000 0.827 193 A HN 0.373 nan 8.150 nan 0.000 0.443 194 L N -0.650 120.623 121.223 0.082 0.000 2.042 194 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 194 L C 2.656 179.645 176.870 0.199 0.000 1.076 194 L CA 1.229 56.175 54.840 0.177 0.000 0.749 194 L CB -0.643 41.496 42.059 0.134 0.000 0.893 194 L HN 0.397 nan 8.230 nan 0.000 0.432 195 L N -0.851 120.407 121.223 0.058 0.000 1.994 195 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 195 L C 2.656 179.572 176.870 0.077 0.000 1.071 195 L CA 1.755 56.620 54.840 0.042 0.000 0.745 195 L CB -0.899 41.208 42.059 0.079 0.000 0.892 195 L HN 0.257 nan 8.230 nan 0.000 0.431 196 T N 0.126 114.835 114.554 0.258 0.000 2.759 196 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 196 T C 1.798 176.530 174.700 0.053 0.000 1.042 196 T CA 1.263 63.526 62.100 0.272 0.000 1.140 196 T CB -0.236 68.795 68.868 0.272 0.000 0.864 196 T HN 0.071 nan 8.240 nan 0.000 0.455 197 L N 1.357 122.616 121.223 0.059 0.000 2.072 197 L HA 0.115 4.455 4.340 -0.000 0.000 0.205 197 L C 2.371 179.145 176.870 -0.160 0.000 1.079 197 L CA 1.685 56.551 54.840 0.043 0.000 0.752 197 L CB -0.593 41.590 42.059 0.206 0.000 0.906 197 L HN 0.089 nan 8.230 nan 0.000 0.436 198 K N -0.636 119.510 120.400 -0.424 0.000 2.127 198 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 198 K C 1.775 178.034 176.600 -0.568 0.000 1.047 198 K CA 1.611 57.270 56.287 -1.048 0.000 0.927 198 K CB 0.043 32.026 32.500 -0.861 0.000 0.716 198 K HN 0.363 nan 8.250 nan 0.000 0.450 199 E N 0.684 120.671 120.200 -0.354 0.000 2.072 199 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 199 E C 1.009 177.489 176.600 -0.200 0.000 0.985 199 E CA 0.598 56.837 56.400 -0.269 0.000 0.801 199 E CB -0.174 29.377 29.700 -0.248 0.000 0.750 199 E HN 0.202 nan 8.360 nan 0.000 0.452 203 E N 2.679 122.853 120.200 -0.043 0.000 2.012 203 E HA 0.200 4.550 4.350 -0.000 0.000 0.192 203 E C 1.707 178.297 176.600 -0.017 0.000 0.977 203 E CA 1.406 57.783 56.400 -0.038 0.000 0.832 203 E CB -0.221 29.465 29.700 -0.024 0.000 0.790 203 E HN 0.848 nan 8.360 nan 0.000 0.466 204 G N 0.999 109.804 108.800 0.008 0.000 2.679 204 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.158 204 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.158 204 G C 0.004 174.937 174.900 0.056 0.000 1.702 204 G CA -0.398 44.716 45.100 0.024 0.000 1.041 204 G HN 0.033 nan 8.290 nan 0.000 0.507 205 E N -0.210 120.028 120.200 0.064 0.000 2.414 205 E HA 0.134 4.484 4.350 -0.000 0.000 0.263 205 E C -1.346 175.356 176.600 0.171 0.000 1.000 205 E CA 0.062 56.515 56.400 0.089 0.000 0.914 205 E CB 1.214 30.944 29.700 0.050 0.000 0.948 205 E HN 0.173 nan 8.360 nan 0.000 0.444 206 F N 4.988 124.929 119.950 -0.015 0.000 2.564 206 F HA 0.211 4.738 4.527 -0.000 0.000 0.368 206 F C -0.673 175.121 175.800 -0.011 0.000 1.127 206 F CA -0.750 57.241 58.000 -0.016 0.000 1.170 206 F CB 0.043 39.030 39.000 -0.021 0.000 1.397 206 F HN 0.366 nan 8.300 nan 0.000 0.493 207 N N 0.418 118.967 118.700 -0.252 0.000 2.902 207 N HA 0.439 5.179 4.740 -0.000 0.000 0.268 207 N C 0.685 176.041 175.510 -0.256 0.000 1.450 207 N CA -0.609 52.288 53.050 -0.255 0.000 0.819 207 N CB 0.572 38.998 38.487 -0.102 0.000 1.540 207 N HN 0.159 nan 8.380 nan 0.000 0.545 208 G N -1.553 107.137 108.800 -0.184 0.000 2.653 208 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.212 208 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.212 208 G C -0.276 174.570 174.900 -0.091 0.000 1.138 208 G CA 0.447 45.463 45.100 -0.140 0.000 0.782 208 G HN 0.663 nan 8.290 nan 0.000 0.535 209 D N 0.841 121.194 120.400 -0.079 0.000 2.525 209 D HA 0.137 4.777 4.640 -0.000 0.000 0.229 209 D C 0.388 176.667 176.300 -0.036 0.000 1.202 209 D CA -0.627 53.346 54.000 -0.044 0.000 0.828 209 D CB 0.685 41.468 40.800 -0.029 0.000 1.008 209 D HN -0.052 nan 8.370 nan 0.000 0.493 210 I N 1.954 122.469 120.570 -0.091 0.000 2.749 210 I HA -0.307 3.863 4.170 -0.000 0.000 0.128 210 I C 0.777 176.856 176.117 -0.064 0.000 0.884 210 I CA 0.475 61.718 61.300 -0.095 0.000 2.783 210 I CB -0.545 37.318 38.000 -0.228 0.000 0.569 210 I HN 0.212 nan 8.210 nan 0.000 0.352 211 E N 6.554 126.736 120.200 -0.031 0.000 2.133 211 E HA 0.708 5.058 4.350 -0.000 0.000 0.274 211 E C -1.110 175.480 176.600 -0.016 0.000 0.930 211 E CA -0.762 55.631 56.400 -0.012 0.000 0.770 211 E CB 1.240 30.949 29.700 0.015 0.000 1.104 211 E HN 0.554 nan 8.360 nan 0.000 0.403 212 L N 3.584 124.791 121.223 -0.028 0.000 2.493 212 L HA 0.830 5.170 4.340 -0.000 0.000 0.265 212 L C -1.752 175.075 176.870 -0.071 0.000 0.954 212 L CA -0.410 54.406 54.840 -0.039 0.000 0.844 212 L CB 1.719 43.751 42.059 -0.046 0.000 1.302 212 L HN 0.702 nan 8.230 nan 0.000 0.405 213 A N 4.106 126.865 122.820 -0.102 0.000 2.498 213 A HA 0.888 5.208 4.320 -0.000 0.000 0.298 213 A C -1.374 176.063 177.584 -0.245 0.000 1.075 213 A CA -0.496 51.397 52.037 -0.241 0.000 0.714 213 A CB 1.794 20.575 19.000 -0.365 0.000 1.299 213 A HN 0.648 nan 8.150 nan 0.000 0.407 214 I N -1.343 119.031 120.570 -0.327 0.000 3.239 214 I HA 0.744 4.914 4.170 -0.000 0.000 0.314 214 I C -1.144 174.848 176.117 -0.208 0.000 1.126 214 I CA -2.160 59.014 61.300 -0.210 0.000 0.973 214 I CB 1.211 39.124 38.000 -0.144 0.000 1.252 214 I HN 0.338 nan 8.210 nan 0.000 0.463 215 I N 2.187 122.720 120.570 -0.063 0.000 2.439 215 I HA 0.745 4.915 4.170 -0.000 0.000 0.283 215 I C 0.415 176.570 176.117 0.062 0.000 1.023 215 I CA 0.012 61.360 61.300 0.079 0.000 1.100 215 I CB 0.281 38.429 38.000 0.247 0.000 1.238 215 I HN 1.020 nan 8.210 nan 0.000 0.445 216 G N 5.562 114.405 108.800 0.072 0.000 3.354 216 G HA2 0.255 4.215 3.960 -0.000 0.000 0.174 216 G HA3 0.255 4.215 3.960 -0.000 0.000 0.174 216 G C -0.615 174.347 174.900 0.104 0.000 1.140 216 G CA -0.224 44.898 45.100 0.037 0.000 0.897 216 G HN 0.366 nan 8.290 nan 0.000 0.685 217 D N 0.988 121.411 120.400 0.038 0.000 2.378 217 D HA 0.440 5.080 4.640 -0.000 0.000 0.238 217 D C 1.116 177.425 176.300 0.015 0.000 1.180 217 D CA 1.529 55.545 54.000 0.025 0.000 0.895 217 D CB 0.522 41.329 40.800 0.011 0.000 1.192 217 D HN 0.986 nan 8.370 nan 0.000 0.438 218 G N 1.361 110.189 108.800 0.047 0.000 2.953 218 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.421 218 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.421 218 G C -2.506 172.424 174.900 0.051 0.000 1.531 218 G CA -0.861 44.268 45.100 0.048 0.000 0.971 218 G HN 0.447 nan 8.290 nan 0.000 0.558 219 P HA 0.293 nan 4.420 nan 0.000 0.278 219 P C 0.318 177.670 177.300 0.086 0.000 1.238 219 P CA -0.338 62.803 63.100 0.068 0.000 0.794 219 P CB 1.076 32.824 31.700 0.080 0.000 0.955 220 R N 0.996 121.559 120.500 0.104 0.000 2.317 220 R HA 0.184 4.524 4.340 -0.000 0.000 0.208 220 R C 0.400 176.792 176.300 0.153 0.000 0.914 220 R CA -0.016 56.147 56.100 0.104 0.000 1.060 220 R CB -0.098 30.254 30.300 0.087 0.000 1.015 220 R HN 0.458 nan 8.270 nan 0.000 0.498 221 F N 1.688 121.654 119.950 0.027 0.000 2.391 221 F HA 0.343 4.870 4.527 -0.000 0.000 0.359 221 F C -0.206 175.606 175.800 0.020 0.000 1.122 221 F CA -0.667 57.350 58.000 0.029 0.000 1.120 221 F CB 0.554 39.564 39.000 0.017 0.000 1.142 221 F HN -0.298 nan 8.300 nan 0.000 0.483 222 R N 6.293 126.535 120.500 -0.430 0.000 2.575 222 R HA 0.310 4.650 4.340 -0.000 0.000 0.293 222 R C -1.454 174.560 176.300 -0.478 0.000 0.983 222 R CA -0.947 54.990 56.100 -0.272 0.000 0.887 222 R CB 1.542 31.774 30.300 -0.113 0.000 1.184 222 R HN 0.709 nan 8.270 nan 0.000 0.445 223 K N 5.722 125.966 120.400 -0.260 0.000 2.183 223 K HA 0.298 4.618 4.320 -0.000 0.000 0.274 223 K C -0.481 176.065 176.600 -0.090 0.000 1.009 223 K CA -0.484 55.697 56.287 -0.177 0.000 0.888 223 K CB 0.834 33.349 32.500 0.024 0.000 1.078 223 K HN 0.537 nan 8.250 nan 0.000 0.459 224 L N 2.947 124.116 121.223 -0.090 0.000 2.452 224 L HA 0.146 4.486 4.340 -0.000 0.000 0.267 224 L C 0.947 177.795 176.870 -0.037 0.000 1.188 224 L CA -0.361 54.442 54.840 -0.061 0.000 0.821 224 L CB 0.892 42.911 42.059 -0.065 0.000 1.102 224 L HN 0.799 nan 8.230 nan 0.000 0.470 225 T N -2.349 112.187 114.554 -0.030 0.000 2.918 225 T HA 0.097 4.447 4.350 -0.000 0.000 0.283 225 T C 1.104 175.785 174.700 -0.031 0.000 1.001 225 T CA -0.265 61.822 62.100 -0.021 0.000 1.041 225 T CB 1.706 70.566 68.868 -0.014 0.000 1.028 225 T HN 0.614 nan 8.240 nan 0.000 0.511 226 S N 0.474 116.157 115.700 -0.028 0.000 2.372 226 S HA -0.281 4.189 4.470 -0.000 0.000 0.227 226 S C 2.042 176.616 174.600 -0.043 0.000 1.044 226 S CA 2.195 60.372 58.200 -0.039 0.000 1.050 226 S CB -0.752 62.431 63.200 -0.029 0.000 0.901 226 S HN 0.846 nan 8.310 nan 0.000 0.447 227 Q N 0.967 120.749 119.800 -0.031 0.000 2.084 227 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 227 Q C 1.919 177.899 176.000 -0.032 0.000 0.978 227 Q CA 2.193 57.979 55.803 -0.029 0.000 0.844 227 Q CB -0.514 28.212 28.738 -0.020 0.000 0.898 227 Q HN 0.742 nan 8.270 nan 0.000 0.426 228 E N -0.371 119.809 120.200 -0.033 0.000 2.204 228 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 228 E C 1.791 178.366 176.600 -0.042 0.000 0.990 228 E CA 0.912 57.291 56.400 -0.034 0.000 0.821 228 E CB -0.078 29.601 29.700 -0.035 0.000 0.750 228 E HN 0.397 nan 8.360 nan 0.000 0.477 229 I N 1.806 122.342 120.570 -0.057 0.000 2.133 229 I HA -0.247 3.923 4.170 -0.000 0.000 0.238 229 I C 1.934 178.005 176.117 -0.076 0.000 1.074 229 I CA 1.105 62.358 61.300 -0.079 0.000 1.342 229 I CB -1.311 36.618 38.000 -0.117 0.000 1.053 229 I HN 0.130 nan 8.210 nan 0.000 0.404 230 N N 1.504 120.159 118.700 -0.074 0.000 2.061 230 N HA -0.214 4.526 4.740 -0.000 0.000 0.193 230 N C 1.376 176.867 175.510 -0.032 0.000 1.030 230 N CA 1.667 54.682 53.050 -0.058 0.000 0.856 230 N CB -0.537 37.921 38.487 -0.047 0.000 1.023 230 N HN 0.426 nan 8.380 nan 0.000 0.424 231 D N 0.708 121.093 120.400 -0.026 0.000 2.190 231 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 231 D C 1.734 178.030 176.300 -0.007 0.000 0.992 231 D CA 0.940 54.931 54.000 -0.016 0.000 0.854 231 D CB -0.121 40.668 40.800 -0.018 0.000 0.936 231 D HN 0.389 nan 8.370 nan 0.000 0.462 232 R N -0.165 120.332 120.500 -0.004 0.000 2.246 232 R HA 0.179 4.519 4.340 -0.000 0.000 0.199 232 R C 2.340 178.672 176.300 0.053 0.000 0.984 232 R CA -0.054 56.059 56.100 0.022 0.000 1.015 232 R CB 0.185 30.502 30.300 0.027 0.000 0.930 232 R HN 0.184 nan 8.270 nan 0.000 0.475 233 L N 0.416 121.653 121.223 0.024 0.000 2.240 233 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 233 L C 1.786 178.691 176.870 0.058 0.000 1.106 233 L CA 1.124 55.990 54.840 0.044 0.000 0.793 233 L CB -0.133 41.917 42.059 -0.015 0.000 0.927 233 L HN 0.189 nan 8.230 nan 0.000 0.446 234 E N 0.440 120.659 120.200 0.032 0.000 2.150 234 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 234 E C 1.431 178.052 176.600 0.036 0.000 0.985 234 E CA 0.982 57.399 56.400 0.029 0.000 0.814 234 E CB -0.000 29.707 29.700 0.012 0.000 0.752 234 E HN 0.408 nan 8.360 nan 0.000 0.466 235 A N 1.318 124.162 122.820 0.039 0.000 2.833 235 A HA 0.148 4.468 4.320 -0.000 0.000 0.293 235 A C 0.289 177.926 177.584 0.088 0.000 1.338 235 A CA -0.268 51.788 52.037 0.032 0.000 0.959 235 A CB 0.019 19.014 19.000 -0.009 0.000 1.094 235 A HN 0.069 nan 8.150 nan 0.000 0.569 236 L N 0.000 121.302 121.223 0.131 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.970 54.840 0.216 0.000 0.813 236 L CB 0.000 42.162 42.059 0.171 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502