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 1fiu_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQPLFTQERR IFHKKLLDGN ILATNNRGVV SNADGSNTRS FNIAKGIADL DATA SEQUENCE LHSETVSERL PGQTSGNAFE AICSEFVQSA FEKLQHIRPG DWNVKQVGSR DATA SEQUENCE NRLEIARYQQ YAHLTALAKA AEENPELAAA LGSDYTITPD IIVTRNLIAD DATA SEQUENCE AEINRNEFLV DENIATYASL RAGNGNMPLL HASISCKWTI RSDRAQNARS DATA SEQUENCE EGLNLVRNRK GRLPHIVVVT AEPTPSRISS IALGTGEIDC VYHFALYELE DATA SEQUENCE QILQSLNYED ALDLFYIMVN GKRLKDISDL PLDLAV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.344 55.300 0.074 0.000 0.988 1 M CB 0.000 32.650 32.600 0.083 0.000 1.302 2 Q N 0.938 120.771 119.800 0.055 0.000 2.581 2 Q HA 0.458 4.798 4.340 -0.000 0.000 0.222 2 Q C -1.847 174.179 176.000 0.043 0.000 0.904 2 Q CA 0.680 56.508 55.803 0.042 0.000 0.923 2 Q CB 0.263 29.017 28.738 0.026 0.000 1.117 2 Q HN 0.360 nan 8.270 nan 0.000 0.618 3 P HA -0.058 nan 4.420 nan 0.000 0.266 3 P C 0.471 177.814 177.300 0.071 0.000 1.195 3 P CA 0.548 63.665 63.100 0.028 0.000 0.768 3 P CB 0.701 32.413 31.700 0.020 0.000 0.838 4 L N 1.705 122.954 121.223 0.042 0.000 2.127 4 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 4 L C 2.500 179.551 176.870 0.302 0.000 1.089 4 L CA 1.570 56.481 54.840 0.118 0.000 0.757 4 L CB -0.641 41.459 42.059 0.068 0.000 0.899 4 L HN 0.400 nan 8.230 nan 0.000 0.434 5 F N -0.307 119.679 119.950 0.061 0.000 2.325 5 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 5 F C 2.536 178.421 175.800 0.143 0.000 1.090 5 F CA 0.612 58.669 58.000 0.095 0.000 1.392 5 F CB -0.159 38.897 39.000 0.093 0.000 1.053 5 F HN 0.100 nan 8.300 nan 0.000 0.521 6 T N -0.595 114.143 114.554 0.307 0.000 2.812 6 T HA -0.170 4.180 4.350 -0.000 0.000 0.264 6 T C 1.767 176.584 174.700 0.195 0.000 1.042 6 T CA 1.001 63.237 62.100 0.226 0.000 1.140 6 T CB -0.236 68.736 68.868 0.172 0.000 0.870 6 T HN 0.302 nan 8.240 nan 0.000 0.445 7 Q N 0.535 120.444 119.800 0.182 0.000 2.084 7 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 7 Q C 2.458 178.567 176.000 0.182 0.000 0.978 7 Q CA 0.968 56.865 55.803 0.157 0.000 0.844 7 Q CB -0.051 28.764 28.738 0.129 0.000 0.898 7 Q HN 0.487 nan 8.270 nan 0.000 0.426 8 E N 0.610 120.946 120.200 0.226 0.000 2.077 8 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 8 E C 1.932 178.743 176.600 0.351 0.000 0.989 8 E CA 0.737 57.300 56.400 0.271 0.000 0.800 8 E CB -0.156 29.666 29.700 0.203 0.000 0.746 8 E HN 0.267 nan 8.360 nan 0.000 0.452 9 R N 0.888 121.546 120.500 0.265 0.000 2.081 9 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 9 R C 2.361 178.637 176.300 -0.041 0.000 1.131 9 R CA 1.436 57.528 56.100 -0.014 0.000 0.960 9 R CB -0.002 30.273 30.300 -0.041 0.000 0.856 9 R HN -0.113 nan 8.270 nan 0.000 0.436 10 R N 0.931 121.486 120.500 0.092 0.000 2.092 10 R HA 0.002 4.342 4.340 -0.000 0.000 0.231 10 R C 1.993 178.391 176.300 0.164 0.000 1.119 10 R CA 1.459 57.644 56.100 0.141 0.000 0.970 10 R CB -0.584 29.812 30.300 0.160 0.000 0.864 10 R HN 0.334 nan 8.270 nan 0.000 0.440 11 I N -0.003 120.672 120.570 0.175 0.000 2.226 11 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 11 I C 1.985 178.227 176.117 0.209 0.000 1.100 11 I CA 1.328 62.734 61.300 0.178 0.000 1.374 11 I CB -0.384 37.723 38.000 0.179 0.000 1.057 11 I HN 0.147 nan 8.210 nan 0.000 0.413 12 F N 1.615 121.601 119.950 0.059 0.000 2.069 12 F HA -0.299 4.228 4.527 -0.000 0.000 0.298 12 F C 2.513 178.380 175.800 0.111 0.000 1.113 12 F CA 2.029 60.042 58.000 0.022 0.000 1.214 12 F CB -0.762 38.104 39.000 -0.223 0.000 0.978 12 F HN 0.104 nan 8.300 nan 0.000 0.474 13 H N -0.582 118.486 119.070 -0.004 0.000 2.353 13 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 13 H C 2.247 177.552 175.328 -0.038 0.000 1.090 13 H CA 1.318 57.311 56.048 -0.091 0.000 1.327 13 H CB -0.163 29.619 29.762 0.033 0.000 1.383 13 H HN 0.250 nan 8.280 nan 0.000 0.508 14 K N 1.395 121.888 120.400 0.155 0.000 2.147 14 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 14 K C 1.830 178.461 176.600 0.052 0.000 1.049 14 K CA 1.271 57.618 56.287 0.100 0.000 0.936 14 K CB 0.164 32.726 32.500 0.104 0.000 0.722 14 K HN 0.193 nan 8.250 nan 0.000 0.446 15 K N 0.320 120.741 120.400 0.034 0.000 2.097 15 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 15 K C 2.028 178.610 176.600 -0.031 0.000 1.050 15 K CA 1.202 57.494 56.287 0.008 0.000 0.938 15 K CB -0.063 32.450 32.500 0.021 0.000 0.718 15 K HN 0.172 nan 8.250 nan 0.000 0.442 16 L N 0.793 121.979 121.223 -0.062 0.000 2.141 16 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 16 L C 2.242 179.095 176.870 -0.029 0.000 1.094 16 L CA 0.911 55.711 54.840 -0.066 0.000 0.763 16 L CB -0.351 41.686 42.059 -0.036 0.000 0.908 16 L HN 0.157 nan 8.230 nan 0.000 0.437 17 L N -0.734 120.493 121.223 0.007 0.000 2.068 17 L HA -0.143 4.197 4.340 -0.000 0.000 0.204 17 L C 2.155 179.026 176.870 0.002 0.000 1.076 17 L CA 0.887 55.736 54.840 0.015 0.000 0.753 17 L CB -0.576 41.505 42.059 0.037 0.000 0.910 17 L HN 0.201 nan 8.230 nan 0.000 0.439 18 D N 0.389 120.792 120.400 0.005 0.000 2.178 18 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 18 D C 1.971 178.262 176.300 -0.015 0.000 0.980 18 D CA 1.430 55.431 54.000 0.002 0.000 0.842 18 D CB -0.210 40.596 40.800 0.011 0.000 0.948 18 D HN 0.346 nan 8.370 nan 0.000 0.472 19 G N -0.398 108.382 108.800 -0.033 0.000 2.985 19 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.209 19 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.209 19 G C 0.369 175.227 174.900 -0.070 0.000 1.165 19 G CA -0.043 45.025 45.100 -0.053 0.000 0.776 19 G HN 0.312 nan 8.290 nan 0.000 0.541 20 N N -0.752 117.914 118.700 -0.057 0.000 2.741 20 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 20 N C 1.164 176.612 175.510 -0.103 0.000 1.112 20 N CA 0.258 53.274 53.050 -0.058 0.000 0.750 20 N CB -0.498 37.960 38.487 -0.048 0.000 1.119 20 N HN 0.215 nan 8.380 nan 0.000 0.561 21 I N -0.175 120.299 120.570 -0.160 0.000 2.286 21 I HA -0.032 4.138 4.170 -0.000 0.000 0.245 21 I C 1.100 177.087 176.117 -0.217 0.000 1.104 21 I CA 1.165 62.263 61.300 -0.337 0.000 1.397 21 I CB -0.674 37.032 38.000 -0.491 0.000 1.072 21 I HN 0.199 nan 8.210 nan 0.000 0.417 22 L N 1.220 122.426 121.223 -0.028 0.000 2.276 22 L HA 0.699 5.039 4.340 -0.000 0.000 0.286 22 L C -0.291 176.615 176.870 0.060 0.000 1.024 22 L CA -0.076 54.852 54.840 0.147 0.000 0.826 22 L CB 0.594 42.777 42.059 0.206 0.000 1.211 22 L HN 0.181 nan 8.230 nan 0.000 0.422 23 A N 2.681 125.533 122.820 0.053 0.000 2.557 23 A HA 0.864 5.184 4.320 -0.000 0.000 0.292 23 A C -0.951 176.637 177.584 0.007 0.000 1.139 23 A CA -0.593 51.455 52.037 0.018 0.000 0.665 23 A CB 1.418 20.420 19.000 0.002 0.000 1.285 23 A HN 0.445 nan 8.150 nan 0.000 0.433 24 T N 2.072 116.622 114.554 -0.007 0.000 2.824 24 T HA 0.522 4.872 4.350 -0.000 0.000 0.282 24 T C 0.010 174.707 174.700 -0.005 0.000 0.993 24 T CA -0.611 61.475 62.100 -0.023 0.000 0.967 24 T CB 1.050 69.894 68.868 -0.039 0.000 0.960 24 T HN 0.892 nan 8.240 nan 0.000 0.441 25 N N 2.170 120.872 118.700 0.003 0.000 2.418 25 N HA 0.168 4.908 4.740 -0.000 0.000 0.283 25 N C 0.731 176.256 175.510 0.026 0.000 1.267 25 N CA -0.655 52.405 53.050 0.017 0.000 0.975 25 N CB 0.048 38.549 38.487 0.025 0.000 1.167 25 N HN 0.523 nan 8.380 nan 0.000 0.581 26 N N -1.024 117.693 118.700 0.028 0.000 2.272 26 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 26 N C 0.769 176.309 175.510 0.050 0.000 1.014 26 N CA 0.639 53.709 53.050 0.033 0.000 0.870 26 N CB 0.003 38.505 38.487 0.026 0.000 0.975 26 N HN 0.376 nan 8.380 nan 0.000 0.433 27 R N 0.048 120.588 120.500 0.067 0.000 2.320 27 R HA 0.088 4.428 4.340 -0.000 0.000 0.211 27 R C 0.848 177.256 176.300 0.180 0.000 0.931 27 R CA 0.321 56.482 56.100 0.102 0.000 1.071 27 R CB 0.377 30.736 30.300 0.097 0.000 1.025 27 R HN 0.210 nan 8.270 nan 0.000 0.495 28 G N 0.850 109.726 108.800 0.127 0.000 2.148 28 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 28 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 28 G C 0.160 175.041 174.900 -0.032 0.000 0.981 28 G CA 0.139 45.305 45.100 0.111 0.000 0.670 28 G HN 0.167 nan 8.290 nan 0.000 0.528 29 V N 1.279 121.221 119.914 0.045 0.000 2.406 29 V HA 0.483 4.603 4.120 -0.000 0.000 0.272 29 V C 1.149 177.181 176.094 -0.103 0.000 1.043 29 V CA -0.762 61.507 62.300 -0.052 0.000 0.915 29 V CB 1.583 33.474 31.823 0.114 0.000 0.988 29 V HN 0.245 nan 8.190 nan 0.000 0.466 30 V N 4.746 124.545 119.914 -0.192 0.000 2.811 30 V HA 0.070 4.190 4.120 -0.000 0.000 0.302 30 V C 1.597 177.668 176.094 -0.040 0.000 1.063 30 V CA 0.626 62.861 62.300 -0.108 0.000 1.088 30 V CB 1.609 33.349 31.823 -0.138 0.000 0.982 30 V HN 1.116 nan 8.190 nan 0.000 0.485 31 S N 2.224 117.945 115.700 0.036 0.000 2.537 31 S HA -0.128 4.342 4.470 -0.000 0.000 0.240 31 S C 1.052 175.761 174.600 0.181 0.000 0.981 31 S CA 1.038 59.319 58.200 0.134 0.000 0.948 31 S CB -0.523 62.787 63.200 0.183 0.000 0.759 31 S HN 0.952 nan 8.310 nan 0.000 0.531 32 N N 1.303 119.950 118.700 -0.089 0.000 2.187 32 N HA 0.369 5.109 4.740 -0.000 0.000 0.212 32 N C 0.026 175.333 175.510 -0.338 0.000 1.152 32 N CA 0.133 52.868 53.050 -0.526 0.000 0.872 32 N CB 0.095 37.895 38.487 -1.146 0.000 1.025 32 N HN 0.453 nan 8.380 nan 0.000 0.514 33 A N 0.109 122.833 122.820 -0.160 0.000 2.281 33 A HA 0.480 4.800 4.320 -0.000 0.000 0.329 33 A C -0.889 176.672 177.584 -0.038 0.000 1.122 33 A CA -0.527 51.451 52.037 -0.098 0.000 0.850 33 A CB 0.792 19.745 19.000 -0.079 0.000 1.207 33 A HN 0.164 nan 8.150 nan 0.000 0.495 34 D N 0.660 121.057 120.400 -0.005 0.000 2.454 34 D HA 0.394 5.034 4.640 -0.000 0.000 0.225 34 D C 1.273 177.619 176.300 0.076 0.000 1.081 34 D CA 0.258 54.269 54.000 0.018 0.000 0.864 34 D CB 0.811 41.608 40.800 -0.006 0.000 1.040 34 D HN 0.491 nan 8.370 nan 0.000 0.517 35 G N 2.250 111.114 108.800 0.106 0.000 2.499 35 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.221 35 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.221 35 G C 1.308 176.255 174.900 0.079 0.000 1.109 35 G CA 1.129 46.333 45.100 0.175 0.000 0.749 35 G HN 0.540 nan 8.290 nan 0.000 0.568 36 S N -0.642 115.078 115.700 0.033 0.000 2.562 36 S HA 0.084 4.554 4.470 -0.000 0.000 0.221 36 S C 0.869 175.458 174.600 -0.018 0.000 0.975 36 S CA -0.102 58.093 58.200 -0.007 0.000 0.918 36 S CB 0.039 63.235 63.200 -0.008 0.000 0.772 36 S HN 0.225 nan 8.310 nan 0.000 0.531 37 N N 1.465 120.168 118.700 0.005 0.000 2.501 37 N HA 0.292 5.032 4.740 -0.000 0.000 0.245 37 N C 0.501 176.018 175.510 0.012 0.000 0.974 37 N CA -0.023 53.021 53.050 -0.010 0.000 0.941 37 N CB 1.400 39.882 38.487 -0.009 0.000 1.122 37 N HN 0.069 nan 8.380 nan 0.000 0.507 38 T N 3.268 117.802 114.554 -0.034 0.000 2.699 38 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 38 T C 1.709 176.441 174.700 0.054 0.000 1.036 38 T CA 1.362 63.456 62.100 -0.009 0.000 1.147 38 T CB 0.126 68.969 68.868 -0.041 0.000 0.862 38 T HN 0.525 nan 8.240 nan 0.000 0.446 39 R N 0.703 121.140 120.500 -0.106 0.000 2.075 39 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 39 R C 2.955 179.273 176.300 0.030 0.000 1.126 39 R CA 1.360 57.339 56.100 -0.200 0.000 0.963 39 R CB -0.570 29.416 30.300 -0.525 0.000 0.858 39 R HN 0.269 nan 8.270 nan 0.000 0.435 40 S N 0.649 116.362 115.700 0.021 0.000 2.359 40 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 40 S C 1.704 176.361 174.600 0.095 0.000 1.035 40 S CA 1.208 59.432 58.200 0.040 0.000 1.018 40 S CB -0.284 62.926 63.200 0.017 0.000 0.876 40 S HN 0.353 nan 8.310 nan 0.000 0.448 41 F N 2.819 122.764 119.950 -0.008 0.000 2.069 41 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 41 F C 2.195 178.012 175.800 0.029 0.000 1.113 41 F CA 2.085 60.088 58.000 0.006 0.000 1.214 41 F CB -0.461 38.543 39.000 0.006 0.000 0.978 41 F HN 0.264 nan 8.300 nan 0.000 0.474 42 N N 0.755 119.669 118.700 0.356 0.000 2.216 42 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 42 N C 2.039 177.610 175.510 0.101 0.000 1.017 42 N CA 1.665 54.861 53.050 0.245 0.000 0.861 42 N CB -0.379 38.313 38.487 0.341 0.000 0.986 42 N HN 0.382 nan 8.380 nan 0.000 0.428 43 I N 1.251 121.901 120.570 0.133 0.000 2.202 43 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 43 I C 2.352 178.464 176.117 -0.008 0.000 1.091 43 I CA 0.952 62.290 61.300 0.064 0.000 1.368 43 I CB -0.286 37.764 38.000 0.083 0.000 1.058 43 I HN 0.040 nan 8.210 nan 0.000 0.410 44 A N 0.553 123.353 122.820 -0.034 0.000 1.933 44 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 44 A C 2.257 179.775 177.584 -0.111 0.000 1.175 44 A CA 2.009 54.003 52.037 -0.071 0.000 0.628 44 A CB -0.442 18.488 19.000 -0.116 0.000 0.814 44 A HN 0.238 nan 8.150 nan 0.000 0.444 45 K N -0.057 120.236 120.400 -0.178 0.000 2.057 45 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 45 K C 1.926 178.459 176.600 -0.110 0.000 1.050 45 K CA 1.601 57.776 56.287 -0.186 0.000 0.935 45 K CB -0.994 31.342 32.500 -0.273 0.000 0.715 45 K HN 0.305 nan 8.250 nan 0.000 0.439 46 G N 0.873 109.623 108.800 -0.084 0.000 2.440 46 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 46 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 46 G C 1.619 176.464 174.900 -0.092 0.000 1.154 46 G CA 1.128 46.182 45.100 -0.077 0.000 0.767 46 G HN 0.331 nan 8.290 nan 0.000 0.552 47 I N 1.359 121.878 120.570 -0.085 0.000 2.179 47 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 47 I C 3.309 179.348 176.117 -0.131 0.000 1.088 47 I CA 0.996 62.232 61.300 -0.107 0.000 1.357 47 I CB -0.251 37.717 38.000 -0.054 0.000 1.051 47 I HN 0.251 nan 8.210 nan 0.000 0.409 48 A N 0.394 123.159 122.820 -0.091 0.000 1.940 48 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 48 A C 1.945 179.464 177.584 -0.108 0.000 1.176 48 A CA 2.106 54.093 52.037 -0.084 0.000 0.631 48 A CB -0.565 18.398 19.000 -0.061 0.000 0.814 48 A HN 0.350 nan 8.150 nan 0.000 0.446 49 D N 0.005 120.341 120.400 -0.107 0.000 2.117 49 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 49 D C 1.851 178.033 176.300 -0.195 0.000 0.982 49 D CA 0.965 54.904 54.000 -0.102 0.000 0.828 49 D CB -0.306 40.451 40.800 -0.071 0.000 0.967 49 D HN 0.460 nan 8.370 nan 0.000 0.464 50 L N 0.189 121.281 121.223 -0.218 0.000 2.362 50 L HA -0.033 4.307 4.340 -0.000 0.000 0.219 50 L C 1.939 178.520 176.870 -0.483 0.000 1.134 50 L CA 0.373 55.026 54.840 -0.311 0.000 0.807 50 L CB -0.101 41.846 42.059 -0.187 0.000 0.927 50 L HN 0.008 nan 8.230 nan 0.000 0.447 51 L N -1.104 119.898 121.223 -0.368 0.000 2.592 51 L HA 0.090 4.430 4.340 -0.000 0.000 0.227 51 L C 0.263 177.023 176.870 -0.183 0.000 1.127 51 L CA -0.158 54.500 54.840 -0.303 0.000 0.884 51 L CB -0.397 41.486 42.059 -0.294 0.000 1.065 51 L HN 0.334 nan 8.230 nan 0.000 0.457 52 H N -0.951 118.107 119.070 -0.020 0.000 2.839 52 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 52 H C 0.786 176.111 175.328 -0.004 0.000 1.224 52 H CA 0.732 56.777 56.048 -0.004 0.000 1.144 52 H CB -1.671 28.098 29.762 0.012 0.000 1.372 52 H HN 0.313 nan 8.280 nan 0.000 0.408 53 S N -0.049 115.674 115.700 0.037 0.000 2.528 53 S HA 0.245 4.715 4.470 -0.000 0.000 0.277 53 S C 1.149 175.767 174.600 0.030 0.000 1.297 53 S CA -0.039 58.179 58.200 0.029 0.000 1.052 53 S CB 0.903 64.103 63.200 -0.000 0.000 0.917 53 S HN 0.503 nan 8.310 nan 0.000 0.492 54 E N 2.065 122.284 120.200 0.031 0.000 2.606 54 E HA 0.107 4.457 4.350 -0.000 0.000 0.224 54 E C -0.335 176.274 176.600 0.015 0.000 0.930 54 E CA -0.058 56.357 56.400 0.024 0.000 1.125 54 E CB 0.881 30.599 29.700 0.030 0.000 1.123 54 E HN 0.519 nan 8.360 nan 0.000 0.522 55 T N 1.606 116.168 114.554 0.014 0.000 2.884 55 T HA 0.242 4.592 4.350 -0.000 0.000 0.298 55 T C -0.108 174.594 174.700 0.004 0.000 0.998 55 T CA -0.018 62.087 62.100 0.008 0.000 1.124 55 T CB 1.611 70.483 68.868 0.006 0.000 0.931 55 T HN -0.198 nan 8.240 nan 0.000 0.531 56 V N 3.106 123.022 119.914 0.003 0.000 2.459 56 V HA 0.767 4.887 4.120 -0.000 0.000 0.295 56 V C 0.010 176.104 176.094 0.001 0.000 1.029 56 V CA -0.438 61.864 62.300 0.002 0.000 0.874 56 V CB 1.701 33.527 31.823 0.005 0.000 0.985 56 V HN 0.952 nan 8.190 nan 0.000 0.438 57 S N 3.236 118.936 115.700 -0.000 0.000 2.552 57 S HA 0.460 4.929 4.470 -0.000 0.000 0.272 57 S C -1.255 173.345 174.600 -0.001 0.000 1.150 57 S CA -0.770 57.428 58.200 -0.004 0.000 0.849 57 S CB 1.847 65.041 63.200 -0.011 0.000 1.113 57 S HN 0.647 nan 8.310 nan 0.000 0.458 58 E N 1.891 122.090 120.200 -0.002 0.000 2.390 58 E HA 0.178 4.528 4.350 -0.000 0.000 0.261 58 E C 0.271 176.869 176.600 -0.003 0.000 1.076 58 E CA -0.312 56.089 56.400 0.002 0.000 0.905 58 E CB 0.444 30.145 29.700 0.001 0.000 0.984 58 E HN 0.560 nan 8.360 nan 0.000 0.427 59 R N 1.934 122.437 120.500 0.005 0.000 2.538 59 R HA 0.024 4.364 4.340 -0.000 0.000 0.282 59 R C 0.084 176.375 176.300 -0.015 0.000 1.009 59 R CA -0.087 56.016 56.100 0.006 0.000 1.063 59 R CB 0.167 30.482 30.300 0.025 0.000 0.945 59 R HN 0.375 nan 8.270 nan 0.000 0.414 60 L N 6.266 127.463 121.223 -0.043 0.000 2.464 60 L HA 0.254 4.594 4.340 -0.000 0.000 0.264 60 L C -1.707 175.130 176.870 -0.055 0.000 1.199 60 L CA -1.981 52.818 54.840 -0.067 0.000 0.818 60 L CB 0.403 42.387 42.059 -0.125 0.000 1.102 60 L HN 0.534 nan 8.230 nan 0.000 0.473 61 P HA -0.011 nan 4.420 nan 0.000 0.267 61 P C 0.682 177.955 177.300 -0.046 0.000 1.200 61 P CA 0.102 63.181 63.100 -0.035 0.000 0.772 61 P CB 0.705 32.385 31.700 -0.033 0.000 0.855 62 G N 2.041 110.830 108.800 -0.019 0.000 2.450 62 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 62 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 62 G C 1.137 176.020 174.900 -0.027 0.000 1.130 62 G CA 0.720 45.814 45.100 -0.009 0.000 0.760 62 G HN 0.494 nan 8.290 nan 0.000 0.557 63 Q N 0.015 119.799 119.800 -0.025 0.000 2.167 63 Q HA 0.001 4.341 4.340 -0.000 0.000 0.202 63 Q C 2.727 178.698 176.000 -0.048 0.000 0.970 63 Q CA 1.744 57.532 55.803 -0.025 0.000 0.855 63 Q CB -0.487 28.240 28.738 -0.018 0.000 0.911 63 Q HN 0.405 nan 8.270 nan 0.000 0.438 64 T N 0.102 114.613 114.554 -0.071 0.000 2.770 64 T HA -0.135 4.215 4.350 -0.000 0.000 0.263 64 T C 2.047 176.651 174.700 -0.161 0.000 1.039 64 T CA 1.424 63.465 62.100 -0.097 0.000 1.142 64 T CB -0.373 68.438 68.868 -0.095 0.000 0.868 64 T HN 0.514 nan 8.240 nan 0.000 0.435 65 S N 1.462 117.015 115.700 -0.244 0.000 2.383 65 S HA -0.010 4.460 4.470 -0.000 0.000 0.227 65 S C 2.402 176.802 174.600 -0.334 0.000 1.026 65 S CA 1.186 59.098 58.200 -0.480 0.000 0.981 65 S CB -1.183 61.529 63.200 -0.814 0.000 0.818 65 S HN 0.509 nan 8.310 nan 0.000 0.472 66 G N 2.398 111.118 108.800 -0.132 0.000 2.446 66 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 66 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 66 G C 1.450 176.376 174.900 0.044 0.000 1.168 66 G CA 1.099 46.215 45.100 0.027 0.000 0.771 66 G HN 0.623 nan 8.290 nan 0.000 0.551 67 N N 0.945 119.638 118.700 -0.011 0.000 2.142 67 N HA 0.035 4.775 4.740 -0.000 0.000 0.186 67 N C 2.372 177.873 175.510 -0.015 0.000 1.023 67 N CA 1.699 54.745 53.050 -0.007 0.000 0.852 67 N CB -0.379 38.095 38.487 -0.022 0.000 0.998 67 N HN 0.239 nan 8.380 nan 0.000 0.424 68 A N -0.431 122.355 122.820 -0.057 0.000 1.902 68 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 68 A C 2.108 179.687 177.584 -0.007 0.000 1.181 68 A CA 1.044 53.042 52.037 -0.066 0.000 0.623 68 A CB -1.124 17.791 19.000 -0.142 0.000 0.818 68 A HN 0.461 nan 8.150 nan 0.000 0.443 69 F N 1.058 120.897 119.950 -0.185 0.000 2.134 69 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 69 F C 2.147 177.967 175.800 0.033 0.000 1.097 69 F CA 1.989 59.942 58.000 -0.078 0.000 1.264 69 F CB -0.437 38.559 39.000 -0.005 0.000 1.001 69 F HN 0.387 nan 8.300 nan 0.000 0.479 70 E N 0.046 120.249 120.200 0.005 0.000 2.058 70 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 70 E C 2.400 178.955 176.600 -0.076 0.000 0.997 70 E CA 1.221 57.573 56.400 -0.079 0.000 0.801 70 E CB -0.501 29.194 29.700 -0.008 0.000 0.746 70 E HN 0.465 nan 8.360 nan 0.000 0.450 71 A N 1.092 123.893 122.820 -0.032 0.000 1.883 71 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 71 A C 2.185 179.773 177.584 0.005 0.000 1.186 71 A CA 1.317 53.346 52.037 -0.013 0.000 0.624 71 A CB -0.640 18.356 19.000 -0.007 0.000 0.822 71 A HN 0.159 nan 8.150 nan 0.000 0.444 72 I N -0.825 119.754 120.570 0.014 0.000 2.315 72 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 72 I C 2.470 178.699 176.117 0.187 0.000 1.117 72 I CA 0.912 62.267 61.300 0.091 0.000 1.404 72 I CB -0.388 37.648 38.000 0.059 0.000 1.071 72 I HN 0.382 nan 8.210 nan 0.000 0.419 73 C N -0.410 118.916 119.300 0.043 0.000 2.429 73 C HA -0.166 4.294 4.460 -0.000 0.000 0.277 73 C C 3.313 178.306 174.990 0.006 0.000 1.262 73 C CA 1.456 60.472 59.018 -0.004 0.000 1.733 73 C CB -0.879 26.677 27.740 -0.307 0.000 2.010 73 C HN 0.538 nan 8.230 nan 0.000 0.483 74 S N 0.259 115.942 115.700 -0.029 0.000 2.370 74 S HA -0.192 4.278 4.470 -0.000 0.000 0.226 74 S C 1.768 176.367 174.600 -0.003 0.000 1.033 74 S CA 1.725 59.906 58.200 -0.032 0.000 1.011 74 S CB -0.282 62.900 63.200 -0.030 0.000 0.852 74 S HN 0.699 nan 8.310 nan 0.000 0.457 75 E N -0.432 119.796 120.200 0.046 0.000 2.106 75 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 75 E C 1.769 178.403 176.600 0.058 0.000 0.984 75 E CA 1.302 57.736 56.400 0.056 0.000 0.806 75 E CB -0.278 29.474 29.700 0.086 0.000 0.750 75 E HN 0.681 nan 8.360 nan 0.000 0.458 76 F N 1.341 121.274 119.950 -0.028 0.000 2.102 76 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 76 F C 2.087 177.779 175.800 -0.180 0.000 1.105 76 F CA 1.118 59.055 58.000 -0.105 0.000 1.239 76 F CB -0.379 38.480 39.000 -0.234 0.000 0.991 76 F HN -0.220 nan 8.300 nan 0.000 0.474 77 V N 0.992 120.753 119.914 -0.256 0.000 2.332 77 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 77 V C 2.552 178.470 176.094 -0.292 0.000 1.055 77 V CA 2.227 64.298 62.300 -0.381 0.000 1.038 77 V CB -0.891 30.784 31.823 -0.247 0.000 0.651 77 V HN 0.472 nan 8.190 nan 0.000 0.450 78 Q N 0.072 119.777 119.800 -0.159 0.000 2.050 78 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 78 Q C 2.539 178.491 176.000 -0.081 0.000 0.980 78 Q CA 2.527 58.291 55.803 -0.065 0.000 0.840 78 Q CB -0.567 28.158 28.738 -0.021 0.000 0.898 78 Q HN 0.578 nan 8.270 nan 0.000 0.424 79 S N -0.312 115.307 115.700 -0.135 0.000 2.356 79 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 79 S C 1.926 176.425 174.600 -0.168 0.000 1.032 79 S CA 1.558 59.686 58.200 -0.119 0.000 1.005 79 S CB -0.303 62.841 63.200 -0.094 0.000 0.867 79 S HN 0.520 nan 8.310 nan 0.000 0.449 80 A N 0.160 122.741 122.820 -0.399 0.000 1.897 80 A HA 0.086 4.406 4.320 -0.000 0.000 0.215 80 A C 1.945 179.416 177.584 -0.188 0.000 1.181 80 A CA 1.245 53.017 52.037 -0.442 0.000 0.620 80 A CB -0.956 17.345 19.000 -1.165 0.000 0.821 80 A HN 0.623 nan 8.150 nan 0.000 0.443 81 F N 0.971 120.698 119.950 -0.372 0.000 2.234 81 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 81 F C 2.054 177.751 175.800 -0.171 0.000 1.087 81 F CA 1.689 59.515 58.000 -0.290 0.000 1.340 81 F CB -0.258 38.518 39.000 -0.373 0.000 1.031 81 F HN 0.444 nan 8.300 nan 0.000 0.500 82 E N 0.277 120.409 120.200 -0.113 0.000 2.209 82 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 82 E C 1.694 178.235 176.600 -0.099 0.000 0.993 82 E CA 1.246 57.582 56.400 -0.107 0.000 0.819 82 E CB -0.092 29.597 29.700 -0.019 0.000 0.745 82 E HN 0.412 nan 8.360 nan 0.000 0.477 83 K N -0.162 120.217 120.400 -0.035 0.000 2.487 83 K HA 0.041 4.361 4.320 -0.000 0.000 0.192 83 K C 0.968 177.596 176.600 0.046 0.000 1.027 83 K CA 0.175 56.483 56.287 0.036 0.000 1.054 83 K CB 0.316 32.892 32.500 0.127 0.000 0.824 83 K HN 0.220 nan 8.250 nan 0.000 0.510 84 L N 0.483 121.628 121.223 -0.129 0.000 2.818 84 L HA 0.103 4.443 4.340 -0.000 0.000 0.243 84 L C 1.767 178.450 176.870 -0.312 0.000 1.185 84 L CA -0.164 54.539 54.840 -0.229 0.000 0.988 84 L CB 0.220 42.093 42.059 -0.310 0.000 1.292 84 L HN 0.042 nan 8.230 nan 0.000 0.519 85 Q N 1.043 120.757 119.800 -0.144 0.000 2.197 85 Q HA -0.246 4.094 4.340 -0.000 0.000 0.207 85 Q C 2.235 178.242 176.000 0.011 0.000 0.984 85 Q CA 2.034 57.803 55.803 -0.057 0.000 0.869 85 Q CB -0.062 28.687 28.738 0.018 0.000 0.906 85 Q HN 0.666 nan 8.270 nan 0.000 0.426 86 H N -0.568 118.469 119.070 -0.056 0.000 2.495 86 H HA -0.033 4.523 4.556 -0.000 0.000 0.287 86 H C 1.696 177.015 175.328 -0.016 0.000 1.033 86 H CA 1.344 57.375 56.048 -0.028 0.000 1.307 86 H CB -0.350 29.393 29.762 -0.032 0.000 1.401 86 H HN 0.617 nan 8.280 nan 0.000 0.555 87 I N -2.130 118.138 120.570 -0.504 0.000 4.070 87 I HA 0.359 4.529 4.170 -0.000 0.000 0.328 87 I C 0.503 176.545 176.117 -0.125 0.000 1.298 87 I CA -0.231 60.890 61.300 -0.299 0.000 1.173 87 I CB 0.538 38.327 38.000 -0.353 0.000 1.051 87 I HN -0.071 nan 8.210 nan 0.000 0.409 88 R N 2.715 123.144 120.500 -0.118 0.000 2.837 88 R HA 0.436 4.776 4.340 -0.000 0.000 0.245 88 R C -2.954 173.442 176.300 0.161 0.000 1.712 88 R CA -1.906 54.209 56.100 0.025 0.000 1.539 88 R CB 0.544 30.815 30.300 -0.049 0.000 1.490 88 R HN 0.053 nan 8.270 nan 0.000 0.667 89 P HA 0.489 nan 4.420 nan 0.000 0.272 89 P C -0.183 177.262 177.300 0.242 0.000 1.230 89 P CA 0.225 63.441 63.100 0.193 0.000 0.788 89 P CB 1.373 33.123 31.700 0.083 0.000 0.949 90 G N 0.302 109.119 108.800 0.029 0.000 2.352 90 G HA2 0.137 4.097 3.960 -0.000 0.000 0.302 90 G HA3 0.137 4.097 3.960 -0.000 0.000 0.302 90 G C -1.971 172.584 174.900 -0.575 0.000 1.370 90 G CA -0.613 44.189 45.100 -0.496 0.000 0.918 90 G HN 0.540 nan 8.290 nan 0.000 0.610 91 D N 0.335 120.368 120.400 -0.612 0.000 2.479 91 D HA 0.492 5.132 4.640 -0.000 0.000 0.218 91 D C -0.564 175.520 176.300 -0.360 0.000 1.131 91 D CA -0.311 53.497 54.000 -0.319 0.000 0.916 91 D CB 0.007 40.692 40.800 -0.192 0.000 1.022 91 D HN 0.367 nan 8.370 nan 0.000 0.515 92 W N 2.663 123.978 121.300 0.027 0.000 2.449 92 W HA 0.464 5.124 4.660 0.000 0.000 0.331 92 W C 0.490 177.040 176.519 0.052 0.000 1.119 92 W CA -0.903 56.477 57.345 0.057 0.000 1.240 92 W CB 0.943 30.495 29.460 0.152 0.000 1.251 92 W HN 0.104 nan 8.180 nan 0.000 0.576 93 N N 1.177 120.056 118.700 0.299 0.000 2.249 93 N HA 0.534 5.274 4.740 -0.000 0.000 0.296 93 N C -1.777 173.811 175.510 0.129 0.000 1.051 93 N CA -0.660 52.494 53.050 0.172 0.000 0.815 93 N CB 2.484 41.045 38.487 0.123 0.000 1.487 93 N HN 0.087 nan 8.380 nan 0.000 0.475 94 V N 1.872 121.834 119.914 0.079 0.000 2.483 94 V HA 0.498 4.618 4.120 -0.000 0.000 0.297 94 V C -0.336 175.767 176.094 0.013 0.000 1.027 94 V CA -0.684 61.627 62.300 0.018 0.000 0.855 94 V CB 1.590 33.404 31.823 -0.016 0.000 0.995 94 V HN 0.736 nan 8.190 nan 0.000 0.424 95 K N 3.279 123.680 120.400 0.000 0.000 2.523 95 K HA 0.604 4.924 4.320 -0.000 0.000 0.257 95 K C -0.998 175.600 176.600 -0.002 0.000 0.932 95 K CA -0.873 55.419 56.287 0.009 0.000 0.812 95 K CB 2.543 35.064 32.500 0.034 0.000 1.326 95 K HN 0.527 nan 8.250 nan 0.000 0.433 96 Q N 2.732 122.532 119.800 -0.000 0.000 2.293 96 Q HA 0.091 4.431 4.340 -0.000 0.000 0.263 96 Q C 0.223 176.228 176.000 0.010 0.000 1.002 96 Q CA -0.436 55.364 55.803 -0.004 0.000 0.910 96 Q CB 1.302 30.036 28.738 -0.005 0.000 1.185 96 Q HN 0.658 nan 8.270 nan 0.000 0.401 97 V N 4.223 124.144 119.914 0.011 0.000 2.270 97 V HA -0.058 4.062 4.120 -0.000 0.000 0.245 97 V C 1.310 177.417 176.094 0.022 0.000 1.043 97 V CA 1.841 64.156 62.300 0.026 0.000 1.014 97 V CB -1.563 30.276 31.823 0.027 0.000 0.645 97 V HN 1.163 nan 8.190 nan 0.000 0.447 98 G N -0.446 108.362 108.800 0.014 0.000 2.645 98 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.239 98 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.239 98 G C 0.806 175.713 174.900 0.011 0.000 1.331 98 G CA 0.202 45.309 45.100 0.011 0.000 0.890 98 G HN 0.279 nan 8.290 nan 0.000 0.572 99 S N 0.028 115.733 115.700 0.008 0.000 2.392 99 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 99 S C 1.685 176.289 174.600 0.008 0.000 1.041 99 S CA 1.978 60.181 58.200 0.006 0.000 1.026 99 S CB -0.214 62.988 63.200 0.004 0.000 0.845 99 S HN 0.523 nan 8.310 nan 0.000 0.465 100 R N 1.967 122.474 120.500 0.012 0.000 4.138 100 R HA 0.108 4.448 4.340 -0.000 0.000 0.206 100 R C 0.559 176.871 176.300 0.020 0.000 1.667 100 R CA -0.113 55.995 56.100 0.014 0.000 1.481 100 R CB -0.155 30.155 30.300 0.017 0.000 1.388 100 R HN 0.495 nan 8.270 nan 0.000 0.776 101 N N 1.119 119.827 118.700 0.014 0.000 2.085 101 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 101 N C 0.715 176.234 175.510 0.016 0.000 1.058 101 N CA 0.349 53.408 53.050 0.015 0.000 0.849 101 N CB -0.329 38.161 38.487 0.005 0.000 1.038 101 N HN 0.133 nan 8.380 nan 0.000 0.434 102 R N 1.081 121.584 120.500 0.006 0.000 2.486 102 R HA -0.094 4.246 4.340 -0.000 0.000 0.304 102 R C 0.103 176.414 176.300 0.018 0.000 0.913 102 R CA 0.510 56.612 56.100 0.003 0.000 1.124 102 R CB -0.361 29.935 30.300 -0.007 0.000 0.891 102 R HN 0.548 nan 8.270 nan 0.000 0.410 103 L N 2.128 123.370 121.223 0.032 0.000 4.884 103 L HA -0.336 4.004 4.340 -0.000 0.000 0.430 103 L C 1.440 178.331 176.870 0.034 0.000 1.087 103 L CA 1.237 56.102 54.840 0.042 0.000 1.033 103 L CB -1.208 40.873 42.059 0.036 0.000 2.030 103 L HN 0.677 nan 8.230 nan 0.000 0.762 104 E N 1.246 121.476 120.200 0.049 0.000 2.153 104 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 104 E C 1.675 178.354 176.600 0.132 0.000 0.988 104 E CA 1.853 58.297 56.400 0.075 0.000 0.811 104 E CB -0.047 29.719 29.700 0.110 0.000 0.746 104 E HN 0.578 nan 8.360 nan 0.000 0.466 105 I N 0.483 121.139 120.570 0.142 0.000 2.335 105 I HA -0.164 4.006 4.170 -0.000 0.000 0.251 105 I C 1.915 178.160 176.117 0.212 0.000 1.129 105 I CA 1.592 63.017 61.300 0.207 0.000 1.402 105 I CB -0.448 37.566 38.000 0.022 0.000 1.069 105 I HN 0.204 nan 8.210 nan 0.000 0.424 106 A N -0.049 122.819 122.820 0.081 0.000 2.239 106 A HA -0.038 4.282 4.320 -0.000 0.000 0.209 106 A C 2.202 179.740 177.584 -0.077 0.000 1.171 106 A CA 0.576 52.634 52.037 0.035 0.000 0.768 106 A CB -0.697 18.309 19.000 0.011 0.000 0.790 106 A HN 0.464 nan 8.150 nan 0.000 0.478 107 R N -1.570 118.771 120.500 -0.265 0.000 2.275 107 R HA 0.075 4.415 4.340 -0.000 0.000 0.199 107 R C -0.635 175.223 176.300 -0.737 0.000 0.989 107 R CA 0.302 56.090 56.100 -0.519 0.000 1.016 107 R CB -0.030 29.843 30.300 -0.712 0.000 0.918 107 R HN 0.620 nan 8.270 nan 0.000 0.473 108 Y N 0.164 120.529 120.300 0.108 0.000 2.361 108 Y HA 0.113 4.663 4.550 -0.000 0.000 0.332 108 Y C 1.559 177.528 175.900 0.115 0.000 1.101 108 Y CA -0.716 57.458 58.100 0.124 0.000 1.137 108 Y CB 1.126 39.689 38.460 0.171 0.000 1.207 108 Y HN -0.180 nan 8.280 nan 0.000 0.463 109 Q N 0.923 120.844 119.800 0.202 0.000 2.082 109 Q HA -0.336 4.004 4.340 -0.000 0.000 0.211 109 Q C 1.372 177.402 176.000 0.051 0.000 1.002 109 Q CA 2.553 58.420 55.803 0.106 0.000 0.868 109 Q CB 0.012 28.804 28.738 0.090 0.000 0.931 109 Q HN 0.831 nan 8.270 nan 0.000 0.414 110 Q N -1.505 118.287 119.800 -0.014 0.000 2.437 110 Q HA -0.126 4.214 4.340 -0.000 0.000 0.210 110 Q C 0.234 175.909 176.000 -0.543 0.000 0.972 110 Q CA 1.086 56.700 55.803 -0.314 0.000 0.903 110 Q CB 0.202 28.625 28.738 -0.525 0.000 0.967 110 Q HN 0.504 nan 8.270 nan 0.000 0.486 111 Y N -2.284 118.111 120.300 0.159 0.000 2.675 111 Y HA 0.461 5.011 4.550 -0.000 0.000 0.248 111 Y C 1.522 177.345 175.900 -0.129 0.000 1.161 111 Y CA -0.179 57.920 58.100 -0.001 0.000 1.203 111 Y CB 0.293 38.757 38.460 0.006 0.000 1.262 111 Y HN 0.065 nan 8.280 nan 0.000 0.544 112 A N 0.603 123.490 122.820 0.111 0.000 1.978 112 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 112 A C 1.973 179.570 177.584 0.022 0.000 1.170 112 A CA 2.187 54.258 52.037 0.057 0.000 0.636 112 A CB -0.879 18.161 19.000 0.067 0.000 0.810 112 A HN 0.681 nan 8.150 nan 0.000 0.448 113 H N -0.315 118.749 119.070 -0.010 0.000 2.518 113 H HA 0.017 4.573 4.556 -0.000 0.000 0.289 113 H C 1.656 176.948 175.328 -0.060 0.000 1.051 113 H CA 1.186 57.212 56.048 -0.037 0.000 1.280 113 H CB -0.839 28.889 29.762 -0.057 0.000 1.380 113 H HN 0.477 nan 8.280 nan 0.000 0.566 114 L N 0.812 121.761 121.223 -0.458 0.000 2.191 114 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 114 L C 2.444 179.237 176.870 -0.128 0.000 1.103 114 L CA 1.443 56.053 54.840 -0.383 0.000 0.769 114 L CB -0.594 41.298 42.059 -0.278 0.000 0.908 114 L HN 0.254 nan 8.230 nan 0.000 0.438 115 T N 0.030 114.554 114.554 -0.051 0.000 2.746 115 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 115 T C 2.064 176.772 174.700 0.012 0.000 1.039 115 T CA 1.341 63.446 62.100 0.008 0.000 1.142 115 T CB -0.138 68.732 68.868 0.005 0.000 0.866 115 T HN 0.460 nan 8.240 nan 0.000 0.444 116 A N 1.316 124.137 122.820 0.002 0.000 1.877 116 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 116 A C 2.303 179.893 177.584 0.010 0.000 1.186 116 A CA 1.205 53.249 52.037 0.012 0.000 0.620 116 A CB -0.869 18.145 19.000 0.022 0.000 0.822 116 A HN 0.473 nan 8.150 nan 0.000 0.443 117 L N -0.801 120.407 121.223 -0.025 0.000 2.042 117 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 117 L C 3.121 180.032 176.870 0.068 0.000 1.076 117 L CA 1.213 56.037 54.840 -0.028 0.000 0.749 117 L CB -0.667 41.271 42.059 -0.201 0.000 0.893 117 L HN 0.455 nan 8.230 nan 0.000 0.432 118 A N 0.049 122.939 122.820 0.116 0.000 1.902 118 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 118 A C 2.347 179.986 177.584 0.090 0.000 1.181 118 A CA 1.676 53.817 52.037 0.173 0.000 0.623 118 A CB -0.343 18.769 19.000 0.187 0.000 0.818 118 A HN 0.311 nan 8.150 nan 0.000 0.443 119 K N -0.374 120.061 120.400 0.059 0.000 2.026 119 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 119 K C 2.374 178.996 176.600 0.037 0.000 1.048 119 K CA 1.093 57.404 56.287 0.040 0.000 0.929 119 K CB -0.349 32.168 32.500 0.028 0.000 0.713 119 K HN 0.437 nan 8.250 nan 0.000 0.439 120 A N 1.649 124.491 122.820 0.037 0.000 1.865 120 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 120 A C 2.404 180.010 177.584 0.038 0.000 1.191 120 A CA 2.112 54.169 52.037 0.032 0.000 0.623 120 A CB -0.897 18.121 19.000 0.029 0.000 0.826 120 A HN 0.358 nan 8.150 nan 0.000 0.444 121 A N -0.520 122.333 122.820 0.054 0.000 1.940 121 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 121 A C 1.896 179.505 177.584 0.040 0.000 1.176 121 A CA 1.811 53.881 52.037 0.055 0.000 0.631 121 A CB -0.454 18.597 19.000 0.085 0.000 0.814 121 A HN 0.509 nan 8.150 nan 0.000 0.446 122 E N -0.303 119.920 120.200 0.039 0.000 2.077 122 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 122 E C 1.845 178.458 176.600 0.021 0.000 0.989 122 E CA 1.386 57.802 56.400 0.027 0.000 0.800 122 E CB -0.388 29.328 29.700 0.026 0.000 0.746 122 E HN 0.874 nan 8.360 nan 0.000 0.452 123 E N 0.210 120.423 120.200 0.021 0.000 2.358 123 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 123 E C 0.156 176.765 176.600 0.016 0.000 1.010 123 E CA 0.197 56.607 56.400 0.016 0.000 0.856 123 E CB 0.333 30.042 29.700 0.016 0.000 0.795 123 E HN -0.054 nan 8.360 nan 0.000 0.504 124 N N -0.672 118.040 118.700 0.019 0.000 2.357 124 N HA 0.210 4.950 4.740 -0.000 0.000 0.284 124 N C -2.277 173.244 175.510 0.019 0.000 1.236 124 N CA -1.776 51.284 53.050 0.017 0.000 0.774 124 N CB 2.118 40.616 38.487 0.018 0.000 1.534 124 N HN -0.226 nan 8.380 nan 0.000 0.478 125 P HA -0.184 nan 4.420 nan 0.000 0.213 125 P C 0.691 178.003 177.300 0.019 0.000 1.090 125 P CA 1.320 64.429 63.100 0.016 0.000 0.875 125 P CB 0.135 31.842 31.700 0.013 0.000 0.553 126 E N 0.358 120.570 120.200 0.019 0.000 2.045 126 E HA -0.251 4.099 4.350 -0.000 0.000 0.212 126 E C 2.246 178.865 176.600 0.032 0.000 1.039 126 E CA 2.010 58.423 56.400 0.022 0.000 0.860 126 E CB -1.509 28.203 29.700 0.020 0.000 0.776 126 E HN 0.223 nan 8.360 nan 0.000 0.467 127 L N -0.117 121.127 121.223 0.035 0.000 2.539 127 L HA -0.437 3.903 4.340 -0.000 0.000 0.223 127 L C 2.548 179.459 176.870 0.069 0.000 1.139 127 L CA 2.187 57.057 54.840 0.049 0.000 0.854 127 L CB -1.267 40.822 42.059 0.050 0.000 0.954 127 L HN 0.566 nan 8.230 nan 0.000 0.445 128 A N -1.325 121.535 122.820 0.066 0.000 2.015 128 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 128 A C 2.322 179.933 177.584 0.046 0.000 1.163 128 A CA 1.748 53.827 52.037 0.069 0.000 0.646 128 A CB -0.500 18.522 19.000 0.037 0.000 0.806 128 A HN 0.586 nan 8.150 nan 0.000 0.448 129 A N -0.654 122.187 122.820 0.035 0.000 2.015 129 A HA 0.303 4.623 4.320 -0.000 0.000 0.219 129 A C 2.262 179.866 177.584 0.034 0.000 1.163 129 A CA 1.770 53.822 52.037 0.025 0.000 0.646 129 A CB -0.482 18.529 19.000 0.019 0.000 0.806 129 A HN 0.868 nan 8.150 nan 0.000 0.448 130 A N -0.526 122.322 122.820 0.046 0.000 1.909 130 A HA 0.312 4.631 4.320 -0.000 0.000 0.209 130 A C 1.954 179.583 177.584 0.074 0.000 1.247 130 A CA 0.738 52.805 52.037 0.050 0.000 0.660 130 A CB -0.401 18.625 19.000 0.043 0.000 0.910 130 A HN 0.362 nan 8.150 nan 0.000 0.465 131 L N -0.587 120.699 121.223 0.106 0.000 2.217 131 L HA 0.218 4.558 4.340 -0.000 0.000 0.211 131 L C 1.546 178.557 176.870 0.236 0.000 1.107 131 L CA 0.583 55.530 54.840 0.178 0.000 0.783 131 L CB -1.112 41.079 42.059 0.219 0.000 0.919 131 L HN 0.657 nan 8.230 nan 0.000 0.442 132 G N -0.377 108.500 108.800 0.129 0.000 2.681 132 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 132 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 132 G C 0.286 175.096 174.900 -0.151 0.000 1.353 132 G CA -0.092 45.023 45.100 0.026 0.000 0.872 132 G HN 0.140 nan 8.290 nan 0.000 0.557 133 S N -1.140 114.376 115.700 -0.306 0.000 2.648 133 S HA 0.091 4.561 4.470 -0.000 0.000 0.270 133 S C 1.561 175.824 174.600 -0.561 0.000 1.080 133 S CA 1.268 59.135 58.200 -0.555 0.000 1.159 133 S CB 0.047 63.080 63.200 -0.279 0.000 1.091 133 S HN 1.155 nan 8.310 nan 0.000 0.605 134 D N 1.391 121.609 120.400 -0.302 0.000 2.350 134 D HA -0.152 4.488 4.640 -0.000 0.000 0.216 134 D C 1.535 177.768 176.300 -0.112 0.000 0.968 134 D CA 0.874 54.773 54.000 -0.169 0.000 0.894 134 D CB -0.662 40.095 40.800 -0.072 0.000 0.909 134 D HN 0.724 nan 8.370 nan 0.000 0.520 135 Y N 1.288 121.577 120.300 -0.018 0.000 2.497 135 Y HA 0.046 4.596 4.550 -0.000 0.000 0.292 135 Y C 1.817 177.687 175.900 -0.049 0.000 1.137 135 Y CA 0.820 58.902 58.100 -0.029 0.000 1.285 135 Y CB -1.717 36.738 38.460 -0.009 0.000 0.991 135 Y HN -0.008 nan 8.280 nan 0.000 0.556 136 T N -0.187 114.372 114.554 0.008 0.000 3.658 136 T HA 0.159 4.509 4.350 -0.000 0.000 0.250 136 T C 0.459 175.164 174.700 0.009 0.000 1.060 136 T CA -0.323 61.816 62.100 0.066 0.000 0.962 136 T CB -2.004 66.832 68.868 -0.052 0.000 1.075 136 T HN 0.360 nan 8.240 nan 0.000 0.610 137 I N 1.640 122.212 120.570 0.003 0.000 3.229 137 I HA -0.131 4.039 4.170 -0.000 0.000 0.341 137 I C 0.314 176.412 176.117 -0.031 0.000 1.181 137 I CA 0.808 62.084 61.300 -0.039 0.000 1.491 137 I CB -0.140 37.798 38.000 -0.103 0.000 1.281 137 I HN 0.256 nan 8.210 nan 0.000 0.524 138 T N 6.487 121.024 114.554 -0.028 0.000 3.141 138 T HA 0.350 4.700 4.350 -0.000 0.000 0.377 138 T C -2.196 172.494 174.700 -0.016 0.000 1.258 138 T CA -1.002 61.091 62.100 -0.012 0.000 1.263 138 T CB 0.900 69.765 68.868 -0.005 0.000 1.066 138 T HN 0.349 nan 8.240 nan 0.000 0.546 139 P HA 0.232 nan 4.420 nan 0.000 0.270 139 P C 0.527 177.818 177.300 -0.014 0.000 1.223 139 P CA -0.359 62.725 63.100 -0.026 0.000 0.785 139 P CB 0.782 32.456 31.700 -0.043 0.000 0.923 140 D N 0.212 120.605 120.400 -0.012 0.000 2.097 140 D HA -0.007 4.633 4.640 -0.000 0.000 0.197 140 D C 0.715 177.003 176.300 -0.019 0.000 0.984 140 D CA 1.587 55.583 54.000 -0.006 0.000 0.826 140 D CB -0.007 40.795 40.800 0.002 0.000 0.973 140 D HN 0.297 nan 8.370 nan 0.000 0.460 141 I N 0.632 121.180 120.570 -0.037 0.000 2.619 141 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 141 I C -0.603 175.475 176.117 -0.065 0.000 1.100 141 I CA -0.956 60.314 61.300 -0.051 0.000 1.043 141 I CB 2.722 40.676 38.000 -0.076 0.000 1.239 141 I HN -0.175 nan 8.210 nan 0.000 0.420 142 I N 3.239 123.770 120.570 -0.065 0.000 2.689 142 I HA 0.753 4.923 4.170 -0.000 0.000 0.299 142 I C -1.197 174.865 176.117 -0.091 0.000 1.059 142 I CA -0.988 60.255 61.300 -0.095 0.000 1.055 142 I CB 2.191 40.111 38.000 -0.135 0.000 1.243 142 I HN 0.135 nan 8.210 nan 0.000 0.425 143 V N 3.115 122.980 119.914 -0.082 0.000 2.448 143 V HA 0.616 4.736 4.120 -0.000 0.000 0.295 143 V C 0.217 176.348 176.094 0.061 0.000 1.025 143 V CA -0.157 62.135 62.300 -0.014 0.000 0.859 143 V CB 1.808 33.593 31.823 -0.063 0.000 0.988 143 V HN 1.012 nan 8.190 nan 0.000 0.431 144 T N 2.196 116.811 114.554 0.101 0.000 2.916 144 T HA 0.722 5.072 4.350 -0.000 0.000 0.292 144 T C -0.664 174.159 174.700 0.205 0.000 1.055 144 T CA -0.936 61.209 62.100 0.075 0.000 1.009 144 T CB 2.305 71.102 68.868 -0.118 0.000 1.118 144 T HN 0.600 nan 8.240 nan 0.000 0.497 145 R N 1.624 122.171 120.500 0.078 0.000 2.437 145 R HA 0.406 4.746 4.340 -0.000 0.000 0.310 145 R C -0.689 175.527 176.300 -0.140 0.000 0.955 145 R CA -0.687 55.270 56.100 -0.238 0.000 0.851 145 R CB 0.804 30.814 30.300 -0.483 0.000 1.161 145 R HN 0.674 nan 8.270 nan 0.000 0.446 146 N N 3.601 122.193 118.700 -0.180 0.000 2.467 146 N HA 0.187 4.927 4.740 -0.000 0.000 0.262 146 N C 0.045 175.483 175.510 -0.120 0.000 1.234 146 N CA -0.151 52.846 53.050 -0.088 0.000 0.952 146 N CB 0.822 39.267 38.487 -0.069 0.000 1.158 146 N HN 0.423 nan 8.380 nan 0.000 0.463 147 L N 1.103 122.290 121.223 -0.060 0.000 2.466 147 L HA 0.382 4.722 4.340 -0.000 0.000 0.257 147 L C 0.557 177.386 176.870 -0.067 0.000 1.189 147 L CA -0.382 54.423 54.840 -0.058 0.000 0.813 147 L CB 0.293 42.339 42.059 -0.023 0.000 1.118 147 L HN 0.285 nan 8.230 nan 0.000 0.471 148 I N 0.560 121.094 120.570 -0.059 0.000 2.460 148 I HA 0.466 4.636 4.170 -0.000 0.000 0.298 148 I C 0.328 176.426 176.117 -0.032 0.000 0.989 148 I CA -0.503 60.765 61.300 -0.053 0.000 1.173 148 I CB 1.783 39.750 38.000 -0.055 0.000 1.338 148 I HN 0.634 nan 8.210 nan 0.000 0.456 149 A N 3.485 126.290 122.820 -0.025 0.000 2.287 149 A HA 0.238 4.558 4.320 -0.000 0.000 0.273 149 A C 0.702 178.283 177.584 -0.005 0.000 1.091 149 A CA -0.402 51.627 52.037 -0.013 0.000 0.817 149 A CB 0.299 19.293 19.000 -0.010 0.000 1.069 149 A HN 0.803 nan 8.150 nan 0.000 0.492 150 D N 0.877 121.280 120.400 0.005 0.000 2.149 150 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 150 D C 2.143 178.462 176.300 0.033 0.000 0.990 150 D CA 1.804 55.817 54.000 0.021 0.000 0.839 150 D CB -0.377 40.446 40.800 0.038 0.000 0.948 150 D HN 0.628 nan 8.370 nan 0.000 0.460 151 A N 0.792 123.627 122.820 0.024 0.000 1.948 151 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 151 A C 2.143 179.738 177.584 0.019 0.000 1.177 151 A CA 1.992 54.043 52.037 0.023 0.000 0.636 151 A CB -0.389 18.617 19.000 0.010 0.000 0.815 151 A HN 0.162 nan 8.150 nan 0.000 0.449 152 E N 0.041 120.245 120.200 0.008 0.000 2.086 152 E HA -0.009 4.341 4.350 -0.000 0.000 0.190 152 E C 1.705 178.309 176.600 0.007 0.000 0.975 152 E CA 0.971 57.373 56.400 0.002 0.000 0.813 152 E CB -0.396 29.296 29.700 -0.013 0.000 0.768 152 E HN 0.594 nan 8.360 nan 0.000 0.457 153 I N 1.022 121.595 120.570 0.005 0.000 2.264 153 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 153 I C 0.979 177.108 176.117 0.020 0.000 1.111 153 I CA 1.011 62.313 61.300 0.005 0.000 1.382 153 I CB -0.241 37.756 38.000 -0.004 0.000 1.060 153 I HN 0.077 nan 8.210 nan 0.000 0.418 154 N N 0.809 119.534 118.700 0.043 0.000 2.346 154 N HA 0.012 4.752 4.740 -0.000 0.000 0.225 154 N C 1.446 176.994 175.510 0.064 0.000 1.144 154 N CA 0.069 53.166 53.050 0.079 0.000 0.837 154 N CB -0.106 38.475 38.487 0.157 0.000 1.069 154 N HN 0.318 nan 8.380 nan 0.000 0.487 155 R N 0.887 121.409 120.500 0.038 0.000 2.091 155 R HA -0.047 4.293 4.340 -0.000 0.000 0.238 155 R C 0.474 176.792 176.300 0.030 0.000 1.136 155 R CA 1.382 57.499 56.100 0.028 0.000 0.959 155 R CB 0.247 30.558 30.300 0.018 0.000 0.856 155 R HN 0.197 nan 8.270 nan 0.000 0.437 156 N N -0.527 118.194 118.700 0.034 0.000 2.348 156 N HA 0.071 4.811 4.740 -0.000 0.000 0.183 156 N C -0.404 175.133 175.510 0.045 0.000 1.094 156 N CA 0.387 53.457 53.050 0.032 0.000 0.885 156 N CB 1.004 39.506 38.487 0.025 0.000 1.065 156 N HN 0.268 nan 8.380 nan 0.000 0.472 157 E N -0.523 119.715 120.200 0.062 0.000 2.408 157 E HA 0.220 4.570 4.350 -0.000 0.000 0.275 157 E C -1.523 175.172 176.600 0.159 0.000 0.935 157 E CA -0.756 55.698 56.400 0.090 0.000 0.775 157 E CB 2.043 31.778 29.700 0.058 0.000 1.277 157 E HN -0.135 nan 8.360 nan 0.000 0.455 158 F N 3.266 123.213 119.950 -0.005 0.000 2.515 158 F HA 0.251 4.778 4.527 -0.000 0.000 0.353 158 F C 0.042 175.837 175.800 -0.007 0.000 1.213 158 F CA -0.246 57.750 58.000 -0.007 0.000 1.194 158 F CB -0.348 38.647 39.000 -0.007 0.000 1.488 158 F HN 0.439 nan 8.300 nan 0.000 0.619 159 L N 4.399 125.548 121.223 -0.122 0.000 2.168 159 L HA 0.121 4.461 4.340 -0.000 0.000 0.203 159 L C 0.394 177.067 176.870 -0.330 0.000 1.078 159 L CA 0.485 55.208 54.840 -0.195 0.000 0.780 159 L CB -0.389 41.621 42.059 -0.081 0.000 0.939 159 L HN 0.376 nan 8.230 nan 0.000 0.451 160 V N -2.939 116.774 119.914 -0.336 0.000 3.040 160 V HA 0.695 4.815 4.120 -0.000 0.000 0.312 160 V C -1.477 174.451 176.094 -0.276 0.000 1.115 160 V CA -0.920 61.203 62.300 -0.296 0.000 0.998 160 V CB 2.084 33.825 31.823 -0.136 0.000 1.042 160 V HN 0.240 nan 8.190 nan 0.000 0.433 161 D N 0.516 120.803 120.400 -0.189 0.000 2.837 161 D HA 0.322 4.962 4.640 -0.000 0.000 0.294 161 D C 0.708 176.985 176.300 -0.040 0.000 1.158 161 D CA 0.133 54.114 54.000 -0.032 0.000 1.073 161 D CB 0.562 41.391 40.800 0.047 0.000 1.419 161 D HN 0.622 nan 8.370 nan 0.000 0.584 162 E N -0.443 119.750 120.200 -0.012 0.000 2.478 162 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 162 E C -0.148 176.413 176.600 -0.065 0.000 1.046 162 E CA 0.486 56.863 56.400 -0.039 0.000 0.870 162 E CB -0.440 29.247 29.700 -0.021 0.000 0.818 162 E HN 0.349 nan 8.360 nan 0.000 0.527 163 N N 0.445 119.109 118.700 -0.061 0.000 2.204 163 N HA 0.198 4.938 4.740 -0.000 0.000 0.219 163 N C -0.548 174.913 175.510 -0.081 0.000 1.151 163 N CA -0.111 52.899 53.050 -0.068 0.000 0.867 163 N CB 0.964 39.427 38.487 -0.041 0.000 1.043 163 N HN 0.180 nan 8.380 nan 0.000 0.516 164 I N -0.402 120.110 120.570 -0.098 0.000 2.802 164 I HA 0.496 4.666 4.170 -0.000 0.000 0.298 164 I C -0.534 175.522 176.117 -0.102 0.000 1.176 164 I CA -0.608 60.636 61.300 -0.094 0.000 1.025 164 I CB 1.809 39.746 38.000 -0.105 0.000 1.243 164 I HN 0.058 nan 8.210 nan 0.000 0.424 165 A N 3.495 126.268 122.820 -0.078 0.000 2.640 165 A HA -0.229 4.091 4.320 -0.000 0.000 0.300 165 A C 1.173 178.690 177.584 -0.112 0.000 1.499 165 A CA 1.421 53.420 52.037 -0.063 0.000 0.759 165 A CB -2.662 16.305 19.000 -0.056 0.000 1.048 165 A HN 1.353 nan 8.150 nan 0.000 0.450 166 T N -4.322 110.101 114.554 -0.219 0.000 3.085 166 T HA 0.108 4.458 4.350 -0.000 0.000 0.263 166 T C 1.015 175.412 174.700 -0.505 0.000 1.127 166 T CA 1.664 63.530 62.100 -0.390 0.000 1.103 166 T CB -0.319 68.221 68.868 -0.547 0.000 0.921 166 T HN 0.688 nan 8.240 nan 0.000 0.510 167 Y N 1.035 121.323 120.300 -0.019 0.000 2.481 167 Y HA 0.640 5.190 4.550 -0.000 0.000 0.247 167 Y C 1.465 177.354 175.900 -0.018 0.000 1.151 167 Y CA -1.031 57.058 58.100 -0.019 0.000 1.238 167 Y CB 0.180 38.627 38.460 -0.021 0.000 1.179 167 Y HN 0.270 nan 8.280 nan 0.000 0.524 168 A N 0.424 123.288 122.820 0.072 0.000 2.566 168 A HA 0.040 4.360 4.320 -0.000 0.000 0.245 168 A C 1.414 179.022 177.584 0.040 0.000 1.056 168 A CA 0.625 52.689 52.037 0.045 0.000 0.757 168 A CB 0.177 19.183 19.000 0.010 0.000 0.979 168 A HN 0.448 nan 8.150 nan 0.000 0.508 169 S N 2.136 117.861 115.700 0.041 0.000 2.387 169 S HA -0.164 4.306 4.470 -0.000 0.000 0.230 169 S C 1.653 176.266 174.600 0.023 0.000 1.035 169 S CA 1.771 59.992 58.200 0.036 0.000 1.014 169 S CB -0.394 62.826 63.200 0.034 0.000 0.836 169 S HN 0.664 nan 8.310 nan 0.000 0.466 170 L N 0.625 121.855 121.223 0.012 0.000 2.376 170 L HA 0.016 4.356 4.340 -0.000 0.000 0.219 170 L C 0.841 177.702 176.870 -0.015 0.000 1.133 170 L CA 0.505 55.341 54.840 -0.007 0.000 0.816 170 L CB -0.186 41.865 42.059 -0.013 0.000 0.933 170 L HN 0.088 nan 8.230 nan 0.000 0.449 171 R N 1.159 121.654 120.500 -0.009 0.000 2.316 171 R HA 0.326 4.666 4.340 -0.000 0.000 0.314 171 R C 0.243 176.535 176.300 -0.013 0.000 1.069 171 R CA -0.303 55.788 56.100 -0.016 0.000 0.959 171 R CB 0.599 30.884 30.300 -0.024 0.000 0.987 171 R HN 0.039 nan 8.270 nan 0.000 0.446 172 A N 2.324 125.134 122.820 -0.016 0.000 2.477 172 A HA 0.534 4.854 4.320 -0.000 0.000 0.246 172 A C 0.454 178.031 177.584 -0.012 0.000 1.078 172 A CA 0.361 52.390 52.037 -0.013 0.000 0.770 172 A CB 0.605 19.595 19.000 -0.016 0.000 1.011 172 A HN 0.835 nan 8.150 nan 0.000 0.494 173 G N 2.020 110.815 108.800 -0.008 0.000 2.387 173 G HA2 0.331 4.291 3.960 -0.000 0.000 0.309 173 G HA3 0.331 4.291 3.960 -0.000 0.000 0.309 173 G C -1.089 173.809 174.900 -0.004 0.000 1.641 173 G CA -1.148 43.946 45.100 -0.010 0.000 0.904 173 G HN 0.761 nan 8.290 nan 0.000 0.661 174 N N 0.462 119.159 118.700 -0.004 0.000 2.132 174 N HA 0.188 4.928 4.740 -0.000 0.000 0.280 174 N C 1.519 177.031 175.510 0.005 0.000 1.318 174 N CA 2.247 55.297 53.050 -0.001 0.000 0.822 174 N CB 0.945 39.432 38.487 -0.001 0.000 1.058 174 N HN 1.966 nan 8.380 nan 0.000 0.489 175 G N 2.107 110.911 108.800 0.007 0.000 2.339 175 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.209 175 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.209 175 G C 0.050 174.960 174.900 0.016 0.000 1.015 175 G CA -0.397 44.711 45.100 0.013 0.000 0.635 175 G HN 0.573 nan 8.290 nan 0.000 0.499 176 N N 1.437 120.146 118.700 0.016 0.000 2.488 176 N HA 0.670 5.410 4.740 -0.000 0.000 0.274 176 N C 0.388 175.908 175.510 0.016 0.000 1.111 176 N CA 0.476 53.538 53.050 0.021 0.000 0.974 176 N CB 0.726 39.224 38.487 0.019 0.000 1.089 176 N HN 0.465 nan 8.380 nan 0.000 0.465 177 M N 2.176 121.790 119.600 0.023 0.000 2.654 177 M HA 0.505 4.985 4.480 -0.000 0.000 0.310 177 M C -2.159 174.184 176.300 0.071 0.000 1.211 177 M CA -2.046 53.266 55.300 0.021 0.000 0.947 177 M CB 1.324 33.917 32.600 -0.012 0.000 1.647 177 M HN 0.230 nan 8.290 nan 0.000 0.481 178 P HA 0.141 nan 4.420 nan 0.000 0.270 178 P C -1.194 176.291 177.300 0.309 0.000 1.223 178 P CA -0.012 63.209 63.100 0.202 0.000 0.785 178 P CB 0.359 32.242 31.700 0.306 0.000 0.923 179 L N 1.844 123.195 121.223 0.213 0.000 2.325 179 L HA 0.331 4.671 4.340 -0.000 0.000 0.279 179 L C 0.229 177.204 176.870 0.175 0.000 1.054 179 L CA -0.893 54.071 54.840 0.205 0.000 0.804 179 L CB 0.695 42.837 42.059 0.138 0.000 1.200 179 L HN 0.237 nan 8.230 nan 0.000 0.436 180 L N 2.810 124.134 121.223 0.168 0.000 2.315 180 L HA 0.126 4.466 4.340 -0.000 0.000 0.283 180 L C 0.994 177.960 176.870 0.160 0.000 1.089 180 L CA 0.646 55.502 54.840 0.026 0.000 0.833 180 L CB 0.189 42.321 42.059 0.122 0.000 1.170 180 L HN 0.571 nan 8.230 nan 0.000 0.442 181 H N 4.762 123.878 119.070 0.076 0.000 2.418 181 H HA 0.411 4.967 4.556 -0.000 0.000 0.300 181 H C -0.222 175.184 175.328 0.129 0.000 1.041 181 H CA 0.585 56.736 56.048 0.171 0.000 1.364 181 H CB 0.814 30.751 29.762 0.291 0.000 1.439 181 H HN 0.665 nan 8.280 nan 0.000 0.540 182 A N 0.320 123.129 122.820 -0.018 0.000 2.574 182 A HA 0.400 4.720 4.320 -0.000 0.000 0.297 182 A C -1.159 176.380 177.584 -0.074 0.000 1.062 182 A CA -0.365 51.618 52.037 -0.090 0.000 0.686 182 A CB 1.571 20.443 19.000 -0.214 0.000 1.285 182 A HN 0.185 nan 8.150 nan 0.000 0.403 183 S N 1.614 117.280 115.700 -0.057 0.000 2.474 183 S HA 0.695 5.165 4.470 -0.000 0.000 0.321 183 S C -0.812 173.753 174.600 -0.058 0.000 1.080 183 S CA -0.430 57.736 58.200 -0.057 0.000 1.106 183 S CB -0.179 62.995 63.200 -0.043 0.000 0.984 183 S HN 0.509 nan 8.310 nan 0.000 0.464 184 I N 4.281 124.808 120.570 -0.072 0.000 2.390 184 I HA 0.291 4.461 4.170 -0.000 0.000 0.283 184 I C 0.190 176.283 176.117 -0.040 0.000 1.016 184 I CA -0.501 60.754 61.300 -0.075 0.000 1.151 184 I CB 1.773 39.696 38.000 -0.129 0.000 1.293 184 I HN 0.587 nan 8.210 nan 0.000 0.458 185 S N 5.821 121.518 115.700 -0.005 0.000 2.499 185 S HA 0.458 4.928 4.470 -0.000 0.000 0.279 185 S C -0.428 174.203 174.600 0.052 0.000 1.219 185 S CA -0.355 57.858 58.200 0.022 0.000 1.062 185 S CB 0.533 63.753 63.200 0.033 0.000 0.978 185 S HN 0.675 nan 8.310 nan 0.000 0.489 186 C N 4.742 124.088 119.300 0.076 0.000 2.411 186 C HA 0.660 5.120 4.460 -0.000 0.000 0.330 186 C C -0.275 174.872 174.990 0.261 0.000 1.224 186 C CA -0.881 58.239 59.018 0.171 0.000 1.770 186 C CB 0.868 28.668 27.740 0.099 0.000 2.297 186 C HN 0.874 nan 8.230 nan 0.000 0.507 187 K N 1.865 122.481 120.400 0.360 0.000 2.668 187 K HA 0.107 4.427 4.320 -0.000 0.000 0.246 187 K C 0.503 177.178 176.600 0.125 0.000 0.976 187 K CA -0.467 55.953 56.287 0.220 0.000 0.902 187 K CB 1.129 33.691 32.500 0.104 0.000 1.172 187 K HN 0.975 nan 8.250 nan 0.000 0.452 188 W N 4.363 125.560 121.300 -0.172 0.000 2.335 188 W HA -0.158 4.502 4.660 -0.000 0.000 0.311 188 W C 0.185 176.425 176.519 -0.465 0.000 1.213 188 W CA 2.077 59.033 57.345 -0.650 0.000 1.274 188 W CB 0.421 29.613 29.460 -0.447 0.000 1.148 188 W HN 0.532 nan 8.180 nan 0.000 0.498 189 T N -2.269 112.090 114.554 -0.325 0.000 2.865 189 T HA 0.636 4.986 4.350 -0.000 0.000 0.294 189 T C -0.843 173.775 174.700 -0.136 0.000 1.119 189 T CA -0.835 61.059 62.100 -0.343 0.000 1.007 189 T CB 2.497 71.187 68.868 -0.296 0.000 1.225 189 T HN -0.036 nan 8.240 nan 0.000 0.515 190 I N 0.632 121.135 120.570 -0.112 0.000 2.689 190 I HA 0.626 4.796 4.170 -0.000 0.000 0.299 190 I C -0.404 175.689 176.117 -0.039 0.000 1.059 190 I CA -1.210 60.060 61.300 -0.051 0.000 1.055 190 I CB 2.119 40.097 38.000 -0.036 0.000 1.243 190 I HN 0.408 nan 8.210 nan 0.000 0.425 191 R N 2.149 122.637 120.500 -0.020 0.000 2.686 191 R HA 0.303 4.643 4.340 -0.000 0.000 0.286 191 R C 0.754 177.048 176.300 -0.010 0.000 0.969 191 R CA -0.527 55.563 56.100 -0.016 0.000 0.898 191 R CB 1.958 32.251 30.300 -0.011 0.000 1.183 191 R HN 0.792 nan 8.270 nan 0.000 0.456 192 S N 0.322 116.016 115.700 -0.010 0.000 2.440 192 S HA -0.183 4.287 4.470 -0.000 0.000 0.238 192 S C 1.065 175.663 174.600 -0.003 0.000 1.010 192 S CA 1.629 59.825 58.200 -0.007 0.000 0.972 192 S CB -0.109 63.086 63.200 -0.008 0.000 0.774 192 S HN 0.674 nan 8.310 nan 0.000 0.501 193 D N 3.139 123.537 120.400 -0.003 0.000 2.144 193 D HA -0.195 4.445 4.640 -0.000 0.000 0.207 193 D C 2.155 178.456 176.300 0.001 0.000 0.970 193 D CA 1.194 55.193 54.000 -0.001 0.000 0.853 193 D CB -0.778 40.021 40.800 -0.002 0.000 1.007 193 D HN 0.699 nan 8.370 nan 0.000 0.469 194 R N 0.921 121.422 120.500 0.002 0.000 2.280 194 R HA 0.235 4.575 4.340 -0.000 0.000 0.207 194 R C 2.093 178.398 176.300 0.010 0.000 1.043 194 R CA 0.957 57.061 56.100 0.006 0.000 1.006 194 R CB -0.481 29.824 30.300 0.008 0.000 0.885 194 R HN 0.162 nan 8.270 nan 0.000 0.467 195 A N 1.389 124.214 122.820 0.008 0.000 2.066 195 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 195 A C 1.714 179.306 177.584 0.013 0.000 1.157 195 A CA 0.655 52.700 52.037 0.012 0.000 0.670 195 A CB -0.105 18.900 19.000 0.009 0.000 0.804 195 A HN 0.242 nan 8.150 nan 0.000 0.453 196 Q N 0.897 120.702 119.800 0.009 0.000 2.437 196 Q HA -0.148 4.192 4.340 -0.000 0.000 0.210 196 Q C 1.403 177.408 176.000 0.009 0.000 0.972 196 Q CA 1.256 57.064 55.803 0.008 0.000 0.903 196 Q CB -0.619 28.122 28.738 0.006 0.000 0.967 196 Q HN 0.958 nan 8.270 nan 0.000 0.486 197 N N 0.460 119.165 118.700 0.010 0.000 2.453 197 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 197 N C 1.395 176.911 175.510 0.010 0.000 1.041 197 N CA 1.205 54.260 53.050 0.008 0.000 0.900 197 N CB -0.315 38.176 38.487 0.007 0.000 0.961 197 N HN 0.142 nan 8.380 nan 0.000 0.443 198 A N 1.102 123.931 122.820 0.015 0.000 1.968 198 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 198 A C 2.352 179.945 177.584 0.015 0.000 1.169 198 A CA 0.718 52.766 52.037 0.018 0.000 0.638 198 A CB -0.383 18.633 19.000 0.027 0.000 0.812 198 A HN 0.288 nan 8.150 nan 0.000 0.446 199 R N 0.221 120.729 120.500 0.014 0.000 2.090 199 R HA -0.089 4.251 4.340 -0.000 0.000 0.228 199 R C 2.601 178.909 176.300 0.013 0.000 1.110 199 R CA 1.592 57.700 56.100 0.013 0.000 0.973 199 R CB -0.347 29.960 30.300 0.012 0.000 0.869 199 R HN 0.703 nan 8.270 nan 0.000 0.440 200 S N 0.870 116.576 115.700 0.011 0.000 2.387 200 S HA -0.108 4.362 4.470 -0.000 0.000 0.226 200 S C 1.768 176.373 174.600 0.009 0.000 1.026 200 S CA 0.827 59.033 58.200 0.011 0.000 0.972 200 S CB -0.118 63.086 63.200 0.008 0.000 0.814 200 S HN 0.309 nan 8.310 nan 0.000 0.477 201 E N 1.462 121.664 120.200 0.003 0.000 2.072 201 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 201 E C 2.317 178.913 176.600 -0.008 0.000 0.985 201 E CA 0.846 57.242 56.400 -0.008 0.000 0.801 201 E CB -0.625 29.067 29.700 -0.014 0.000 0.750 201 E HN 0.710 nan 8.360 nan 0.000 0.452 202 G N 1.327 110.130 108.800 0.004 0.000 2.418 202 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 202 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 202 G C 1.533 176.448 174.900 0.025 0.000 1.158 202 G CA 0.395 45.502 45.100 0.012 0.000 0.771 202 G HN 0.120 nan 8.290 nan 0.000 0.545 203 L N 1.119 122.358 121.223 0.026 0.000 2.083 203 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 203 L C 2.320 179.222 176.870 0.053 0.000 1.083 203 L CA 1.454 56.317 54.840 0.038 0.000 0.752 203 L CB -0.517 41.561 42.059 0.032 0.000 0.899 203 L HN 0.085 nan 8.230 nan 0.000 0.433 204 N N -0.571 118.156 118.700 0.044 0.000 2.166 204 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 204 N C 1.889 177.446 175.510 0.079 0.000 1.019 204 N CA 1.413 54.500 53.050 0.063 0.000 0.856 204 N CB -0.288 38.226 38.487 0.044 0.000 0.993 204 N HN 0.363 nan 8.380 nan 0.000 0.426 205 L N 0.180 121.423 121.223 0.033 0.000 2.093 205 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 205 L C 2.197 179.211 176.870 0.241 0.000 1.085 205 L CA 0.639 55.525 54.840 0.077 0.000 0.755 205 L CB -0.356 41.706 42.059 0.005 0.000 0.904 205 L HN -0.032 nan 8.230 nan 0.000 0.435 206 V N -0.093 119.903 119.914 0.137 0.000 2.270 206 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 206 V C 2.554 178.719 176.094 0.119 0.000 1.043 206 V CA 1.737 64.105 62.300 0.114 0.000 1.014 206 V CB -0.535 31.328 31.823 0.067 0.000 0.645 206 V HN 0.405 nan 8.190 nan 0.000 0.447 207 R N 0.416 120.984 120.500 0.114 0.000 2.148 207 R HA -0.042 4.298 4.340 -0.000 0.000 0.227 207 R C 1.517 177.894 176.300 0.129 0.000 1.103 207 R CA 1.197 57.357 56.100 0.101 0.000 0.983 207 R CB -0.205 30.147 30.300 0.086 0.000 0.874 207 R HN 0.523 nan 8.270 nan 0.000 0.451 208 N N 0.964 119.792 118.700 0.212 0.000 2.205 208 N HA -0.006 4.734 4.740 -0.000 0.000 0.201 208 N C -0.129 175.552 175.510 0.284 0.000 1.128 208 N CA -0.011 53.206 53.050 0.277 0.000 0.867 208 N CB 0.493 39.159 38.487 0.298 0.000 0.996 208 N HN 0.282 nan 8.380 nan 0.000 0.503 209 R N 0.941 121.533 120.500 0.153 0.000 2.641 209 R HA 0.269 4.609 4.340 -0.000 0.000 0.269 209 R C -0.576 175.632 176.300 -0.153 0.000 1.074 209 R CA 0.078 56.083 56.100 -0.159 0.000 1.133 209 R CB 0.735 30.977 30.300 -0.097 0.000 1.029 209 R HN -0.231 nan 8.270 nan 0.000 0.488 210 K N 1.746 122.002 120.400 -0.239 0.000 2.559 210 K HA 0.415 4.735 4.320 -0.000 0.000 0.249 210 K C -0.758 175.750 176.600 -0.154 0.000 0.958 210 K CA -0.134 56.039 56.287 -0.191 0.000 0.901 210 K CB 1.913 34.269 32.500 -0.239 0.000 1.124 210 K HN 1.016 nan 8.250 nan 0.000 0.437 211 G N 1.734 110.472 108.800 -0.104 0.000 2.373 211 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.634 211 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.634 211 G C -1.386 173.486 174.900 -0.047 0.000 1.267 211 G CA -1.107 43.955 45.100 -0.064 0.000 1.008 211 G HN 0.551 nan 8.290 nan 0.000 0.497 212 R N -0.419 120.071 120.500 -0.018 0.000 2.537 212 R HA 0.425 4.765 4.340 -0.000 0.000 0.280 212 R C 0.528 176.825 176.300 -0.004 0.000 1.058 212 R CA -0.614 55.481 56.100 -0.009 0.000 1.057 212 R CB 0.398 30.701 30.300 0.005 0.000 0.973 212 R HN 0.756 nan 8.270 nan 0.000 0.438 213 L N 6.905 128.125 121.223 -0.004 0.000 2.490 213 L HA 0.210 4.550 4.340 -0.000 0.000 0.274 213 L C -2.127 174.737 176.870 -0.009 0.000 1.201 213 L CA -1.009 53.846 54.840 0.025 0.000 0.869 213 L CB 0.480 42.548 42.059 0.015 0.000 1.123 213 L HN 0.624 nan 8.230 nan 0.000 0.484 214 P HA 0.170 nan 4.420 nan 0.000 0.274 214 P C -1.143 176.094 177.300 -0.106 0.000 1.256 214 P CA -0.253 62.834 63.100 -0.022 0.000 0.795 214 P CB 0.291 32.028 31.700 0.061 0.000 1.038 215 H N -0.320 118.637 119.070 -0.187 0.000 2.897 215 H HA 0.187 4.743 4.556 -0.000 0.000 0.347 215 H C -0.007 175.262 175.328 -0.098 0.000 1.068 215 H CA 0.972 56.922 56.048 -0.163 0.000 1.426 215 H CB -0.255 29.345 29.762 -0.271 0.000 1.410 215 H HN 0.212 nan 8.280 nan 0.000 0.597 216 I N 4.381 124.990 120.570 0.064 0.000 2.448 216 I HA 0.252 4.422 4.170 -0.000 0.000 0.281 216 I C -0.703 175.456 176.117 0.069 0.000 1.027 216 I CA -0.696 60.629 61.300 0.042 0.000 1.111 216 I CB 0.841 38.859 38.000 0.029 0.000 1.236 216 I HN 0.313 nan 8.210 nan 0.000 0.452 217 V N 4.030 123.980 119.914 0.060 0.000 3.141 217 V HA 0.759 4.878 4.120 -0.000 0.000 0.312 217 V C -0.841 175.311 176.094 0.097 0.000 1.157 217 V CA -0.721 61.651 62.300 0.121 0.000 1.041 217 V CB 2.457 34.370 31.823 0.151 0.000 1.071 217 V HN 0.276 nan 8.190 nan 0.000 0.441 218 V N 1.329 121.338 119.914 0.159 0.000 2.709 218 V HA 0.666 4.786 4.120 -0.000 0.000 0.308 218 V C -0.505 175.706 176.094 0.193 0.000 1.062 218 V CA -0.478 61.900 62.300 0.130 0.000 0.901 218 V CB 1.900 33.785 31.823 0.103 0.000 1.003 218 V HN 0.839 nan 8.190 nan 0.000 0.425 219 V N 3.177 123.187 119.914 0.159 0.000 2.555 219 V HA 0.788 4.908 4.120 -0.000 0.000 0.302 219 V C -0.020 176.259 176.094 0.309 0.000 1.038 219 V CA -0.220 62.200 62.300 0.200 0.000 0.887 219 V CB 1.972 33.828 31.823 0.055 0.000 0.991 219 V HN 0.967 nan 8.190 nan 0.000 0.434 220 T N 2.484 117.217 114.554 0.298 0.000 2.894 220 T HA 0.654 5.004 4.350 -0.000 0.000 0.309 220 T C 0.170 174.813 174.700 -0.095 0.000 1.208 220 T CA 0.390 62.599 62.100 0.182 0.000 1.016 220 T CB 1.940 70.850 68.868 0.069 0.000 1.192 220 T HN 0.832 nan 8.240 nan 0.000 0.491 221 A N 2.034 124.497 122.820 -0.595 0.000 2.465 221 A HA 0.466 4.786 4.320 -0.000 0.000 0.255 221 A C 0.476 177.572 177.584 -0.814 0.000 1.274 221 A CA -0.061 51.253 52.037 -1.205 0.000 0.920 221 A CB -0.238 17.375 19.000 -2.313 0.000 1.033 221 A HN 0.715 nan 8.150 nan 0.000 0.516 222 E N 1.874 121.822 120.200 -0.419 0.000 2.480 222 E HA 0.050 4.400 4.350 -0.000 0.000 0.258 222 E C -1.462 175.169 176.600 0.053 0.000 0.984 222 E CA -1.505 54.764 56.400 -0.218 0.000 0.930 222 E CB 0.759 30.403 29.700 -0.094 0.000 0.936 222 E HN 0.256 nan 8.360 nan 0.000 0.466 223 P HA -0.039 nan 4.420 nan 0.000 0.224 223 P C -0.085 177.242 177.300 0.044 0.000 1.157 223 P CA 0.523 63.677 63.100 0.090 0.000 0.799 223 P CB 0.041 31.743 31.700 0.003 0.000 0.809 224 T N -3.207 111.353 114.554 0.010 0.000 2.806 224 T HA 0.352 4.702 4.350 -0.000 0.000 0.290 224 T C -2.085 172.619 174.700 0.007 0.000 0.966 224 T CA -2.108 59.991 62.100 -0.002 0.000 1.060 224 T CB 1.578 70.431 68.868 -0.026 0.000 0.927 224 T HN -0.216 nan 8.240 nan 0.000 0.485 225 P HA -0.162 nan 4.420 nan 0.000 0.216 225 P C 1.973 179.277 177.300 0.007 0.000 1.150 225 P CA 1.380 64.496 63.100 0.027 0.000 0.837 225 P CB -0.028 31.709 31.700 0.063 0.000 0.786 226 S N -0.227 115.470 115.700 -0.004 0.000 2.359 226 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 226 S C 2.000 176.593 174.600 -0.012 0.000 1.035 226 S CA 1.152 59.345 58.200 -0.012 0.000 1.018 226 S CB -1.089 62.096 63.200 -0.024 0.000 0.876 226 S HN 0.086 nan 8.310 nan 0.000 0.448 227 R N 0.749 121.240 120.500 -0.014 0.000 2.092 227 R HA 0.228 4.568 4.340 -0.000 0.000 0.231 227 R C 2.377 178.675 176.300 -0.004 0.000 1.119 227 R CA 1.393 57.484 56.100 -0.014 0.000 0.970 227 R CB -0.561 29.723 30.300 -0.026 0.000 0.864 227 R HN 0.463 nan 8.270 nan 0.000 0.440 228 I N 0.761 121.335 120.570 0.007 0.000 2.286 228 I HA -0.295 3.874 4.170 -0.000 0.000 0.248 228 I C 2.425 178.542 176.117 0.000 0.000 1.115 228 I CA 1.538 62.850 61.300 0.020 0.000 1.392 228 I CB -0.364 37.659 38.000 0.038 0.000 1.065 228 I HN 0.227 nan 8.210 nan 0.000 0.418 229 S N 0.288 115.983 115.700 -0.008 0.000 2.447 229 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 229 S C 2.081 176.675 174.600 -0.010 0.000 1.006 229 S CA 1.076 59.267 58.200 -0.015 0.000 0.957 229 S CB -0.699 62.492 63.200 -0.014 0.000 0.773 229 S HN 0.566 nan 8.310 nan 0.000 0.507 230 S N 0.561 116.258 115.700 -0.006 0.000 2.469 230 S HA 0.051 4.521 4.470 -0.000 0.000 0.238 230 S C 1.476 176.076 174.600 -0.001 0.000 0.998 230 S CA 0.817 59.015 58.200 -0.004 0.000 0.957 230 S CB -0.376 62.821 63.200 -0.004 0.000 0.764 230 S HN 0.541 nan 8.310 nan 0.000 0.514 231 I N 0.045 120.615 120.570 0.001 0.000 4.433 231 I HA 0.526 4.696 4.170 -0.000 0.000 0.322 231 I C 2.050 178.166 176.117 -0.002 0.000 1.284 231 I CA 0.291 61.594 61.300 0.005 0.000 1.269 231 I CB -0.034 37.976 38.000 0.016 0.000 1.219 231 I HN 0.200 nan 8.210 nan 0.000 0.436 232 A N 0.698 123.510 122.820 -0.012 0.000 1.935 232 A HA 0.232 4.552 4.320 -0.000 0.000 0.214 232 A C 1.193 178.756 177.584 -0.034 0.000 1.178 232 A CA 0.402 52.420 52.037 -0.031 0.000 0.640 232 A CB -0.594 18.374 19.000 -0.053 0.000 0.825 232 A HN 0.274 nan 8.150 nan 0.000 0.447 233 L N -0.194 121.013 121.223 -0.027 0.000 2.461 233 L HA 0.459 4.799 4.340 -0.000 0.000 0.272 233 L C 1.022 177.883 176.870 -0.015 0.000 1.197 233 L CA 0.630 55.456 54.840 -0.023 0.000 0.836 233 L CB 0.059 42.107 42.059 -0.018 0.000 1.105 233 L HN 0.637 nan 8.230 nan 0.000 0.477 234 G N 1.392 110.184 108.800 -0.014 0.000 2.707 234 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.686 234 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.686 234 G C -0.511 174.385 174.900 -0.008 0.000 1.315 234 G CA -0.413 44.682 45.100 -0.008 0.000 0.832 234 G HN 0.927 nan 8.290 nan 0.000 0.573 235 T N -2.299 112.253 114.554 -0.003 0.000 2.883 235 T HA 0.943 5.293 4.350 -0.000 0.000 0.296 235 T C 1.016 175.718 174.700 0.003 0.000 1.117 235 T CA 0.679 62.778 62.100 -0.001 0.000 1.006 235 T CB 1.805 70.671 68.868 -0.002 0.000 1.191 235 T HN 2.761 nan 8.240 nan 0.000 0.508 236 G N 0.998 109.801 108.800 0.006 0.000 2.541 236 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.201 236 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.201 236 G C 0.499 175.407 174.900 0.014 0.000 1.026 236 G CA 0.552 45.658 45.100 0.010 0.000 0.687 236 G HN 0.727 nan 8.290 nan 0.000 0.492 237 E N -0.120 120.088 120.200 0.014 0.000 2.288 237 E HA 0.453 4.803 4.350 -0.000 0.000 0.200 237 E C 0.802 177.415 176.600 0.020 0.000 0.880 237 E CA 0.375 56.786 56.400 0.018 0.000 0.971 237 E CB 0.696 30.406 29.700 0.017 0.000 0.954 237 E HN 0.521 nan 8.360 nan 0.000 0.489 238 I N 2.030 122.611 120.570 0.019 0.000 2.354 238 I HA 0.140 4.310 4.170 -0.000 0.000 0.292 238 I C 0.112 176.245 176.117 0.027 0.000 0.989 238 I CA -0.484 60.832 61.300 0.027 0.000 1.188 238 I CB 1.760 39.775 38.000 0.025 0.000 1.342 238 I HN -0.091 nan 8.210 nan 0.000 0.457 239 D N 3.197 123.624 120.400 0.046 0.000 2.117 239 D HA -0.060 4.580 4.640 -0.000 0.000 0.198 239 D C 0.274 176.597 176.300 0.039 0.000 0.982 239 D CA 1.227 55.258 54.000 0.052 0.000 0.828 239 D CB 0.225 41.081 40.800 0.093 0.000 0.967 239 D HN 0.486 nan 8.370 nan 0.000 0.464 240 C N -1.300 118.030 119.300 0.049 0.000 3.275 240 C HA 0.430 4.890 4.460 -0.000 0.000 0.345 240 C C -1.604 173.344 174.990 -0.070 0.000 1.257 240 C CA -0.825 58.153 59.018 -0.068 0.000 1.203 240 C CB 0.689 28.339 27.740 -0.150 0.000 1.492 240 C HN -0.047 nan 8.230 nan 0.000 0.484 241 V N 3.215 122.994 119.914 -0.225 0.000 2.667 241 V HA 0.608 4.728 4.120 -0.000 0.000 0.308 241 V C -1.267 174.617 176.094 -0.350 0.000 1.048 241 V CA -0.395 61.841 62.300 -0.106 0.000 0.928 241 V CB 1.791 33.590 31.823 -0.040 0.000 1.004 241 V HN 0.764 nan 8.190 nan 0.000 0.444 242 Y N 2.283 122.602 120.300 0.032 0.000 2.350 242 Y HA 0.465 5.015 4.550 -0.000 0.000 0.338 242 Y C 0.138 176.095 175.900 0.095 0.000 0.961 242 Y CA -0.591 57.529 58.100 0.033 0.000 1.100 242 Y CB 1.261 39.709 38.460 -0.019 0.000 1.179 242 Y HN 0.616 nan 8.280 nan 0.000 0.454 243 H N 4.451 123.598 119.070 0.129 0.000 2.487 243 H HA 0.088 4.644 4.556 -0.000 0.000 0.333 243 H C 0.679 176.157 175.328 0.251 0.000 1.114 243 H CA -0.424 55.736 56.048 0.186 0.000 1.310 243 H CB 1.064 30.890 29.762 0.107 0.000 1.462 243 H HN 0.887 nan 8.280 nan 0.000 0.516 244 F N 2.847 122.624 119.950 -0.288 0.000 2.451 244 F HA 0.199 4.726 4.527 -0.000 0.000 0.299 244 F C 0.345 176.303 175.800 0.263 0.000 1.101 244 F CA 0.588 58.660 58.000 0.120 0.000 1.436 244 F CB 0.443 39.642 39.000 0.331 0.000 1.074 244 F HN 0.384 nan 8.300 nan 0.000 0.553 245 A N 0.883 123.505 122.820 -0.331 0.000 3.474 245 A HA 0.399 4.719 4.320 -0.000 0.000 0.251 245 A C 0.414 177.998 177.584 -0.001 0.000 1.062 245 A CA -0.470 51.345 52.037 -0.370 0.000 0.945 245 A CB -0.757 17.605 19.000 -1.063 0.000 1.296 245 A HN 0.398 nan 8.150 nan 0.000 0.592 246 L N 0.121 121.328 121.223 -0.026 0.000 2.046 246 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 246 L C 2.089 178.970 176.870 0.018 0.000 1.077 246 L CA 2.340 57.171 54.840 -0.014 0.000 0.747 246 L CB -0.618 41.406 42.059 -0.058 0.000 0.896 246 L HN 0.738 nan 8.230 nan 0.000 0.432 247 Y N -0.636 119.709 120.300 0.076 0.000 2.181 247 Y HA -0.253 4.296 4.550 -0.000 0.000 0.288 247 Y C 2.444 178.320 175.900 -0.040 0.000 1.146 247 Y CA 0.750 58.872 58.100 0.036 0.000 1.164 247 Y CB -0.282 38.206 38.460 0.046 0.000 0.982 247 Y HN 0.222 nan 8.280 nan 0.000 0.515 248 E N 0.339 120.574 120.200 0.058 0.000 2.072 248 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 248 E C 1.973 178.510 176.600 -0.106 0.000 0.985 248 E CA 0.795 57.167 56.400 -0.047 0.000 0.801 248 E CB -0.440 29.187 29.700 -0.123 0.000 0.750 248 E HN 0.271 nan 8.360 nan 0.000 0.452 249 L N 1.398 122.543 121.223 -0.130 0.000 2.042 249 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 249 L C 2.139 178.772 176.870 -0.395 0.000 1.076 249 L CA 2.018 56.727 54.840 -0.219 0.000 0.749 249 L CB -0.472 41.419 42.059 -0.282 0.000 0.893 249 L HN 0.173 nan 8.230 nan 0.000 0.432 250 E N -1.099 118.827 120.200 -0.456 0.000 2.051 250 E HA -0.302 4.048 4.350 -0.000 0.000 0.192 250 E C 2.208 178.607 176.600 -0.335 0.000 0.991 250 E CA 1.405 57.397 56.400 -0.681 0.000 0.799 250 E CB -0.197 29.280 29.700 -0.372 0.000 0.748 250 E HN 0.715 nan 8.360 nan 0.000 0.449 251 Q N 0.591 120.290 119.800 -0.169 0.000 2.050 251 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 251 Q C 2.502 178.425 176.000 -0.128 0.000 0.980 251 Q CA 2.165 57.905 55.803 -0.106 0.000 0.840 251 Q CB -0.306 28.398 28.738 -0.057 0.000 0.898 251 Q HN 0.580 nan 8.270 nan 0.000 0.424 252 I N -2.281 118.202 120.570 -0.145 0.000 2.394 252 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 252 I C 1.931 177.950 176.117 -0.165 0.000 1.136 252 I CA 0.969 62.188 61.300 -0.136 0.000 1.425 252 I CB -0.416 37.517 38.000 -0.112 0.000 1.079 252 I HN 0.144 nan 8.210 nan 0.000 0.425 253 L N 0.597 121.696 121.223 -0.207 0.000 2.083 253 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 253 L C 2.924 179.698 176.870 -0.160 0.000 1.083 253 L CA 1.115 55.838 54.840 -0.195 0.000 0.752 253 L CB -0.638 41.234 42.059 -0.312 0.000 0.899 253 L HN 0.345 nan 8.230 nan 0.000 0.433 254 Q N -0.462 119.250 119.800 -0.147 0.000 2.079 254 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 254 Q C 2.423 178.367 176.000 -0.094 0.000 0.974 254 Q CA 1.647 57.401 55.803 -0.082 0.000 0.840 254 Q CB -0.206 28.500 28.738 -0.053 0.000 0.898 254 Q HN 0.459 nan 8.270 nan 0.000 0.430 255 S N 0.879 116.509 115.700 -0.116 0.000 2.406 255 S HA 0.027 4.497 4.470 -0.000 0.000 0.228 255 S C 1.999 176.498 174.600 -0.168 0.000 1.020 255 S CA 0.540 58.670 58.200 -0.117 0.000 0.965 255 S CB -0.029 63.109 63.200 -0.103 0.000 0.798 255 S HN 0.269 nan 8.310 nan 0.000 0.488 256 L N 1.350 122.416 121.223 -0.261 0.000 2.492 256 L HA 0.145 4.485 4.340 -0.000 0.000 0.223 256 L C 0.852 177.434 176.870 -0.481 0.000 1.132 256 L CA 0.239 54.803 54.840 -0.460 0.000 0.850 256 L CB -0.563 41.016 42.059 -0.800 0.000 0.966 256 L HN 0.322 nan 8.230 nan 0.000 0.454 257 N N -0.514 118.027 118.700 -0.264 0.000 2.776 257 N HA -0.285 4.455 4.740 -0.000 0.000 0.249 257 N C -0.526 174.968 175.510 -0.027 0.000 1.111 257 N CA 0.553 53.527 53.050 -0.128 0.000 0.711 257 N CB -1.882 36.548 38.487 -0.096 0.000 1.065 257 N HN 0.427 nan 8.380 nan 0.000 0.556 258 Y N 0.240 120.534 120.300 -0.010 0.000 2.751 258 Y HA 0.176 4.726 4.550 -0.000 0.000 0.333 258 Y C 1.288 177.189 175.900 0.002 0.000 1.122 258 Y CA -1.138 56.958 58.100 -0.006 0.000 1.367 258 Y CB 0.670 39.121 38.460 -0.015 0.000 1.242 258 Y HN 0.074 nan 8.280 nan 0.000 0.505 259 E N 1.345 121.635 120.200 0.150 0.000 2.150 259 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 259 E C 1.557 178.217 176.600 0.100 0.000 0.985 259 E CA 1.190 57.652 56.400 0.103 0.000 0.814 259 E CB -0.009 29.736 29.700 0.075 0.000 0.752 259 E HN 0.828 nan 8.360 nan 0.000 0.466 260 D N 0.620 121.072 120.400 0.088 0.000 2.117 260 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 260 D C 1.808 178.151 176.300 0.072 0.000 0.982 260 D CA 1.288 55.327 54.000 0.065 0.000 0.828 260 D CB -0.388 40.433 40.800 0.035 0.000 0.967 260 D HN 0.093 nan 8.370 nan 0.000 0.464 261 A N 1.114 123.981 122.820 0.079 0.000 1.930 261 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 261 A C 2.509 180.149 177.584 0.093 0.000 1.175 261 A CA 0.694 52.775 52.037 0.074 0.000 0.627 261 A CB -0.870 18.179 19.000 0.081 0.000 0.815 261 A HN 0.265 nan 8.150 nan 0.000 0.443 262 L N -0.578 120.703 121.223 0.098 0.000 2.017 262 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 262 L C 2.047 179.051 176.870 0.223 0.000 1.073 262 L CA 1.838 56.736 54.840 0.097 0.000 0.745 262 L CB -0.511 41.619 42.059 0.118 0.000 0.894 262 L HN 0.346 nan 8.230 nan 0.000 0.432 263 D N -0.279 120.240 120.400 0.199 0.000 2.123 263 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 263 D C 1.959 178.364 176.300 0.176 0.000 0.992 263 D CA 1.023 55.146 54.000 0.205 0.000 0.833 263 D CB -0.131 40.743 40.800 0.125 0.000 0.954 263 D HN 0.145 nan 8.370 nan 0.000 0.455 264 L N -0.028 121.268 121.223 0.121 0.000 2.056 264 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 264 L C 2.072 178.981 176.870 0.064 0.000 1.078 264 L CA 1.305 56.190 54.840 0.076 0.000 0.749 264 L CB -0.891 41.198 42.059 0.050 0.000 0.901 264 L HN -0.014 nan 8.230 nan 0.000 0.433 265 F N -0.580 119.312 119.950 -0.097 0.000 2.065 265 F HA -0.341 4.186 4.527 -0.000 0.000 0.298 265 F C 2.165 177.833 175.800 -0.220 0.000 1.112 265 F CA 2.049 59.917 58.000 -0.218 0.000 1.212 265 F CB -0.614 38.161 39.000 -0.374 0.000 0.975 265 F HN 0.153 nan 8.300 nan 0.000 0.476 266 Y N -0.008 120.405 120.300 0.189 0.000 2.293 266 Y HA -0.173 4.377 4.550 -0.000 0.000 0.291 266 Y C 2.423 178.297 175.900 -0.044 0.000 1.137 266 Y CA 1.208 59.342 58.100 0.057 0.000 1.202 266 Y CB -0.366 38.181 38.460 0.145 0.000 0.990 266 Y HN 0.092 nan 8.280 nan 0.000 0.537 267 I N -0.447 120.183 120.570 0.101 0.000 2.179 267 I HA -0.370 3.800 4.170 -0.000 0.000 0.242 267 I C 2.183 178.276 176.117 -0.040 0.000 1.088 267 I CA 1.553 62.874 61.300 0.035 0.000 1.357 267 I CB -0.284 37.733 38.000 0.028 0.000 1.051 267 I HN 0.308 nan 8.210 nan 0.000 0.409 268 M N -0.516 119.017 119.600 -0.113 0.000 2.132 268 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 268 M C 2.323 178.491 176.300 -0.219 0.000 1.065 268 M CA 1.406 56.604 55.300 -0.169 0.000 1.122 268 M CB -0.289 32.184 32.600 -0.211 0.000 1.365 268 M HN 0.086 nan 8.290 nan 0.000 0.411 269 V N 0.727 120.445 119.914 -0.328 0.000 2.323 269 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 269 V C 1.867 177.904 176.094 -0.095 0.000 1.041 269 V CA 1.602 63.727 62.300 -0.291 0.000 1.025 269 V CB -0.810 30.723 31.823 -0.484 0.000 0.656 269 V HN 0.443 nan 8.190 nan 0.000 0.451 270 N N 1.086 119.781 118.700 -0.009 0.000 2.309 270 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 270 N C 1.686 177.193 175.510 -0.005 0.000 1.018 270 N CA 1.360 54.427 53.050 0.027 0.000 0.876 270 N CB -0.418 38.107 38.487 0.063 0.000 0.972 270 N HN 0.524 nan 8.380 nan 0.000 0.434 271 G N 0.240 109.023 108.800 -0.028 0.000 3.088 271 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.212 271 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.212 271 G C 0.130 175.002 174.900 -0.046 0.000 1.173 271 G CA -0.267 44.814 45.100 -0.031 0.000 0.779 271 G HN 0.178 nan 8.290 nan 0.000 0.540 272 K N -0.712 119.652 120.400 -0.060 0.000 3.077 272 K HA -0.188 4.132 4.320 -0.000 0.000 0.264 272 K C 0.927 177.469 176.600 -0.097 0.000 1.008 272 K CA 0.388 56.632 56.287 -0.071 0.000 0.740 272 K CB -0.568 31.910 32.500 -0.037 0.000 1.273 272 K HN 0.235 nan 8.250 nan 0.000 0.477 273 R N -0.289 120.136 120.500 -0.125 0.000 2.373 273 R HA 0.235 4.575 4.340 -0.000 0.000 0.221 273 R C 0.275 176.458 176.300 -0.195 0.000 0.893 273 R CA 0.040 56.061 56.100 -0.132 0.000 1.049 273 R CB 0.205 30.446 30.300 -0.099 0.000 1.119 273 R HN 0.240 nan 8.270 nan 0.000 0.535 274 L N 0.442 121.520 121.223 -0.241 0.000 2.464 274 L HA 0.453 4.793 4.340 -0.000 0.000 0.266 274 L C -1.121 175.567 176.870 -0.302 0.000 0.965 274 L CA -0.274 54.395 54.840 -0.286 0.000 0.833 274 L CB 1.941 43.833 42.059 -0.279 0.000 1.296 274 L HN -0.129 nan 8.230 nan 0.000 0.405 275 K N 1.924 122.116 120.400 -0.347 0.000 2.213 275 K HA 0.503 4.823 4.320 -0.000 0.000 0.254 275 K C -1.588 174.977 176.600 -0.059 0.000 1.062 275 K CA -1.085 55.075 56.287 -0.211 0.000 0.884 275 K CB 1.421 33.759 32.500 -0.269 0.000 1.437 275 K HN 0.618 nan 8.250 nan 0.000 0.464 276 D N 0.107 120.529 120.400 0.036 0.000 2.294 276 D HA 0.114 4.754 4.640 -0.000 0.000 0.250 276 D C 0.780 177.140 176.300 0.101 0.000 1.058 276 D CA -0.432 53.560 54.000 -0.014 0.000 0.950 276 D CB 1.033 41.689 40.800 -0.240 0.000 1.158 276 D HN 0.401 nan 8.370 nan 0.000 0.453 277 I N 1.973 122.514 120.570 -0.049 0.000 2.248 277 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 277 I C 1.844 177.848 176.117 -0.187 0.000 1.107 277 I CA 2.021 63.191 61.300 -0.215 0.000 1.373 277 I CB -0.521 37.104 38.000 -0.625 0.000 1.055 277 I HN 0.503 nan 8.210 nan 0.000 0.418 278 S N -0.916 114.715 115.700 -0.115 0.000 2.507 278 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 278 S C 1.615 176.280 174.600 0.110 0.000 0.988 278 S CA 1.027 59.272 58.200 0.074 0.000 0.944 278 S CB -0.640 62.649 63.200 0.147 0.000 0.762 278 S HN 0.528 nan 8.310 nan 0.000 0.526 279 D N 1.006 121.495 120.400 0.149 0.000 2.289 279 D HA 0.074 4.714 4.640 -0.000 0.000 0.207 279 D C 1.769 178.129 176.300 0.099 0.000 0.966 279 D CA 0.313 54.434 54.000 0.201 0.000 0.868 279 D CB -0.188 40.797 40.800 0.308 0.000 0.943 279 D HN 0.342 nan 8.370 nan 0.000 0.514 280 L N 1.671 122.827 121.223 -0.112 0.000 2.012 280 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 280 L C -0.951 175.701 176.870 -0.363 0.000 1.073 280 L CA 2.134 56.657 54.840 -0.528 0.000 0.748 280 L CB -1.430 40.169 42.059 -0.766 0.000 0.891 280 L HN -0.075 nan 8.230 nan 0.000 0.431 281 P HA -0.185 nan 4.420 nan 0.000 0.215 281 P C 2.200 179.469 177.300 -0.052 0.000 1.157 281 P CA 1.595 64.533 63.100 -0.269 0.000 0.868 281 P CB -0.042 31.350 31.700 -0.512 0.000 0.788 282 L N -0.845 120.389 121.223 0.018 0.000 2.093 282 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 282 L C 1.833 178.739 176.870 0.060 0.000 1.085 282 L CA 1.424 56.333 54.840 0.115 0.000 0.755 282 L CB -0.818 41.354 42.059 0.187 0.000 0.904 282 L HN -0.066 nan 8.230 nan 0.000 0.435 283 D N -0.157 120.248 120.400 0.007 0.000 2.264 283 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 283 D C 2.135 178.358 176.300 -0.129 0.000 0.966 283 D CA 0.941 54.951 54.000 0.018 0.000 0.864 283 D CB 0.030 40.886 40.800 0.093 0.000 0.933 283 D HN 0.284 nan 8.370 nan 0.000 0.499 284 L N -0.097 120.933 121.223 -0.322 0.000 2.610 284 L HA 0.095 4.435 4.340 -0.000 0.000 0.232 284 L C 1.789 178.627 176.870 -0.053 0.000 1.149 284 L CA 0.184 54.655 54.840 -0.616 0.000 0.872 284 L CB -0.010 41.526 42.059 -0.872 0.000 0.992 284 L HN -0.057 nan 8.230 nan 0.000 0.447 285 A N -0.269 122.630 122.820 0.131 0.000 2.308 285 A HA 0.241 4.561 4.320 -0.000 0.000 0.217 285 A C 1.066 178.757 177.584 0.179 0.000 1.216 285 A CA -0.134 52.025 52.037 0.204 0.000 0.864 285 A CB -0.294 18.773 19.000 0.112 0.000 0.902 285 A HN 0.127 nan 8.150 nan 0.000 0.499 286 V N 0.000 120.041 119.914 0.211 0.000 2.409 286 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 286 V CA 0.000 62.405 62.300 0.176 0.000 1.235 286 V CB 0.000 31.927 31.823 0.174 0.000 1.184 286 V HN 0.000 nan 8.190 nan 0.000 0.556