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 2c2d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF IE 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 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 I N 4.837 125.464 120.570 0.095 0.000 2.468 2 I HA 0.503 4.661 4.170 -0.020 0.000 0.285 2 I C -0.981 175.235 176.117 0.166 0.000 1.039 2 I CA -0.916 60.480 61.300 0.159 0.000 1.074 2 I CB 2.089 40.184 38.000 0.157 0.000 1.228 2 I HN 0.392 nan 8.210 nan 0.000 0.436 3 V N 7.105 127.137 119.914 0.195 0.000 2.435 3 V HA 0.449 4.557 4.120 -0.020 0.000 0.290 3 V C -0.183 176.047 176.094 0.227 0.000 1.030 3 V CA -0.630 61.794 62.300 0.206 0.000 0.881 3 V CB 2.232 34.180 31.823 0.209 0.000 0.983 3 V HN 0.513 nan 8.190 nan 0.000 0.445 4 L N 5.142 126.497 121.223 0.221 0.000 2.322 4 L HA 0.681 5.009 4.340 -0.020 0.000 0.281 4 L C -1.445 175.570 176.870 0.242 0.000 1.014 4 L CA -0.564 54.385 54.840 0.183 0.000 0.815 4 L CB 1.627 43.748 42.059 0.103 0.000 1.247 4 L HN 0.678 nan 8.230 nan 0.000 0.421 5 F N 5.565 125.524 119.950 0.015 0.000 2.493 5 F HA 0.635 5.150 4.527 -0.020 0.000 0.329 5 F C -1.182 174.530 175.800 -0.145 0.000 1.126 5 F CA -0.580 57.364 58.000 -0.093 0.000 0.937 5 F CB 1.625 40.571 39.000 -0.091 0.000 1.146 5 F HN 0.095 nan 8.300 nan 0.000 0.442 6 V N 4.809 124.217 119.914 -0.843 0.000 2.581 6 V HA 0.433 4.542 4.120 -0.020 0.000 0.303 6 V C -1.184 174.233 176.094 -1.128 0.000 1.041 6 V CA -0.609 61.261 62.300 -0.717 0.000 0.907 6 V CB 1.750 33.365 31.823 -0.347 0.000 0.994 6 V HN 0.690 nan 8.190 nan 0.000 0.442 7 D N 2.943 122.899 120.400 -0.740 0.000 2.575 7 D HA 0.404 5.032 4.640 -0.020 0.000 0.250 7 D C -0.838 175.323 176.300 -0.232 0.000 1.279 7 D CA -0.471 53.141 54.000 -0.646 0.000 0.925 7 D CB 1.017 41.554 40.800 -0.439 0.000 1.261 7 D HN 0.142 nan 8.370 nan 0.000 0.567 8 F N 1.748 121.487 119.950 -0.351 0.000 2.538 8 F HA 0.190 4.704 4.527 -0.021 0.000 0.371 8 F C 1.321 177.042 175.800 -0.132 0.000 1.087 8 F CA -0.558 57.281 58.000 -0.268 0.000 1.250 8 F CB 0.102 38.820 39.000 -0.469 0.000 1.110 8 F HN 0.145 nan 8.300 nan 0.000 0.570 9 D N 3.051 123.519 120.400 0.114 0.000 2.350 9 D HA 0.018 4.646 4.640 -0.020 0.000 0.249 9 D C 0.519 176.784 176.300 -0.057 0.000 1.119 9 D CA -0.007 54.068 54.000 0.124 0.000 0.886 9 D CB 0.348 41.290 40.800 0.237 0.000 1.195 9 D HN 0.670 nan 8.370 nan 0.000 0.437 10 Y N 0.557 120.903 120.300 0.077 0.000 2.933 10 Y HA -0.360 4.178 4.550 -0.021 0.000 0.217 10 Y C 0.745 176.657 175.900 0.020 0.000 1.119 10 Y CA -0.322 57.744 58.100 -0.056 0.000 0.949 10 Y CB -2.381 35.950 38.460 -0.214 0.000 1.159 10 Y HN 0.297 nan 8.280 nan 0.000 0.511 11 F N 1.236 121.061 119.950 -0.208 0.000 2.048 11 F HA -0.374 4.143 4.527 -0.016 0.000 0.296 11 F C 2.162 177.883 175.800 -0.132 0.000 1.109 11 F CA 2.372 60.279 58.000 -0.156 0.000 1.214 11 F CB -0.781 38.211 39.000 -0.012 0.000 0.963 11 F HN 0.389 nan 8.300 nan 0.000 0.491 12 Y N -0.053 119.925 120.300 -0.535 0.000 2.145 12 Y HA -0.075 4.462 4.550 -0.022 0.000 0.286 12 Y C 2.668 178.179 175.900 -0.649 0.000 1.145 12 Y CA 0.757 58.221 58.100 -1.059 0.000 1.148 12 Y CB -1.848 36.091 38.460 -0.869 0.000 0.981 12 Y HN 0.159 nan 8.280 nan 0.000 0.507 13 A N -0.143 122.610 122.820 -0.111 0.000 1.969 13 A HA -0.247 4.061 4.320 -0.020 0.000 0.218 13 A C 2.271 179.870 177.584 0.026 0.000 1.169 13 A CA 1.720 53.769 52.037 0.021 0.000 0.635 13 A CB -0.780 18.312 19.000 0.154 0.000 0.810 13 A HN 0.506 nan 8.150 nan 0.000 0.445 14 Q N -0.337 119.360 119.800 -0.173 0.000 2.119 14 Q HA -0.087 4.242 4.340 -0.020 0.000 0.201 14 Q C 1.728 177.600 176.000 -0.213 0.000 0.972 14 Q CA 1.872 57.476 55.803 -0.332 0.000 0.847 14 Q CB -0.264 28.028 28.738 -0.742 0.000 0.903 14 Q HN 0.323 nan 8.270 nan 0.000 0.433 15 V N 1.181 120.908 119.914 -0.312 0.000 2.358 15 V HA -0.184 3.924 4.120 -0.020 0.000 0.246 15 V C 2.044 178.095 176.094 -0.073 0.000 1.047 15 V CA 1.860 64.026 62.300 -0.223 0.000 1.035 15 V CB -0.487 31.152 31.823 -0.307 0.000 0.658 15 V HN 0.405 nan 8.190 nan 0.000 0.452 16 E N 0.028 120.203 120.200 -0.041 0.000 2.331 16 E HA -0.222 4.117 4.350 -0.020 0.000 0.199 16 E C 2.036 178.650 176.600 0.023 0.000 1.008 16 E CA 0.961 57.379 56.400 0.030 0.000 0.843 16 E CB -0.059 29.673 29.700 0.054 0.000 0.761 16 E HN 0.715 nan 8.360 nan 0.000 0.507 17 E N -0.062 120.146 120.200 0.014 0.000 2.102 17 E HA -0.035 4.303 4.350 -0.020 0.000 0.190 17 E C 2.213 178.823 176.600 0.017 0.000 0.971 17 E CA 0.332 56.752 56.400 0.034 0.000 0.821 17 E CB 0.198 29.942 29.700 0.073 0.000 0.777 17 E HN -0.007 nan 8.360 nan 0.000 0.460 18 V N 1.576 121.487 119.914 -0.005 0.000 2.332 18 V HA -0.248 3.861 4.120 -0.020 0.000 0.248 18 V C 2.100 178.194 176.094 0.000 0.000 1.055 18 V CA 1.354 63.650 62.300 -0.008 0.000 1.038 18 V CB -0.291 31.515 31.823 -0.027 0.000 0.651 18 V HN 0.228 nan 8.190 nan 0.000 0.450 19 L N -0.301 120.923 121.223 0.002 0.000 2.291 19 L HA 0.042 4.370 4.340 -0.020 0.000 0.214 19 L C 1.236 178.113 176.870 0.013 0.000 1.120 19 L CA 1.453 56.297 54.840 0.008 0.000 0.799 19 L CB -1.069 40.998 42.059 0.013 0.000 0.925 19 L HN 0.532 nan 8.230 nan 0.000 0.446 20 N N -0.457 118.254 118.700 0.017 0.000 2.722 20 N HA 0.116 4.844 4.740 -0.020 0.000 0.242 20 N C -2.045 173.479 175.510 0.023 0.000 1.398 20 N CA -0.852 52.211 53.050 0.020 0.000 0.755 20 N CB 1.210 39.712 38.487 0.024 0.000 1.268 20 N HN -0.182 nan 8.380 nan 0.000 0.522 21 P HA -0.276 nan 4.420 nan 0.000 0.217 21 P C 1.570 178.886 177.300 0.027 0.000 1.151 21 P CA 1.454 64.568 63.100 0.024 0.000 0.849 21 P CB 0.160 31.871 31.700 0.019 0.000 0.787 22 S N 0.454 116.168 115.700 0.023 0.000 2.389 22 S HA -0.218 4.240 4.470 -0.020 0.000 0.231 22 S C 2.146 176.761 174.600 0.025 0.000 1.052 22 S CA 1.568 59.781 58.200 0.022 0.000 1.053 22 S CB -1.789 61.423 63.200 0.019 0.000 0.886 22 S HN 0.129 nan 8.310 nan 0.000 0.456 23 L N 0.856 122.096 121.223 0.028 0.000 2.127 23 L HA -0.025 4.303 4.340 -0.020 0.000 0.211 23 L C 1.102 177.993 176.870 0.036 0.000 1.089 23 L CA 0.951 55.809 54.840 0.030 0.000 0.757 23 L CB -0.660 41.419 42.059 0.033 0.000 0.899 23 L HN 0.282 nan 8.230 nan 0.000 0.434 24 K N 0.866 121.294 120.400 0.046 0.000 2.405 24 K HA 0.078 4.386 4.320 -0.020 0.000 0.276 24 K C 0.957 177.583 176.600 0.044 0.000 1.099 24 K CA 0.659 56.980 56.287 0.058 0.000 1.120 24 K CB 0.019 32.554 32.500 0.059 0.000 0.877 24 K HN 0.372 nan 8.250 nan 0.000 0.472 25 G N 2.949 111.774 108.800 0.041 0.000 2.352 25 G HA2 -0.223 3.725 3.960 -0.020 0.000 0.204 25 G HA3 -0.223 3.725 3.960 -0.020 0.000 0.204 25 G C -0.109 174.805 174.900 0.023 0.000 1.004 25 G CA -0.495 44.624 45.100 0.031 0.000 0.648 25 G HN 0.489 nan 8.290 nan 0.000 0.491 26 K N 1.181 121.590 120.400 0.015 0.000 2.106 26 K HA 0.559 4.867 4.320 -0.020 0.000 0.246 26 K C -2.754 173.838 176.600 -0.013 0.000 0.987 26 K CA -2.001 54.287 56.287 0.002 0.000 0.904 26 K CB 1.358 33.859 32.500 0.001 0.000 1.071 26 K HN -0.026 nan 8.250 nan 0.000 0.453 27 P HA 0.066 nan 4.420 nan 0.000 0.276 27 P C -1.170 176.075 177.300 -0.092 0.000 1.253 27 P CA -0.185 62.879 63.100 -0.060 0.000 0.766 27 P CB 0.678 32.333 31.700 -0.076 0.000 0.845 28 V N 5.042 124.897 119.914 -0.098 0.000 2.628 28 V HA 0.483 4.592 4.120 -0.020 0.000 0.306 28 V C -0.051 175.951 176.094 -0.153 0.000 1.045 28 V CA -0.616 61.623 62.300 -0.101 0.000 0.905 28 V CB 2.395 34.203 31.823 -0.025 0.000 0.997 28 V HN 0.166 nan 8.190 nan 0.000 0.436 29 V N 4.594 124.384 119.914 -0.207 0.000 2.509 29 V HA 0.308 4.416 4.120 -0.020 0.000 0.289 29 V C -0.337 175.693 176.094 -0.106 0.000 1.026 29 V CA -0.549 61.617 62.300 -0.223 0.000 0.872 29 V CB 1.797 33.343 31.823 -0.462 0.000 1.017 29 V HN 0.607 nan 8.190 nan 0.000 0.436 30 V N 4.616 124.514 119.914 -0.028 0.000 2.455 30 V HA 0.444 4.553 4.120 -0.020 0.000 0.273 30 V C 0.361 176.462 176.094 0.011 0.000 1.045 30 V CA -0.095 62.232 62.300 0.044 0.000 0.976 30 V CB 0.768 32.652 31.823 0.102 0.000 0.993 30 V HN 1.088 nan 8.190 nan 0.000 0.475 31 C N 3.610 122.879 119.300 -0.051 0.000 3.154 31 C HA 0.890 5.338 4.460 -0.020 0.000 0.312 31 C C -0.180 174.575 174.990 -0.392 0.000 1.349 31 C CA -1.047 57.831 59.018 -0.234 0.000 1.518 31 C CB 1.252 28.777 27.740 -0.358 0.000 1.934 31 C HN 0.809 nan 8.230 nan 0.000 0.462 32 V N -0.806 118.866 119.914 -0.403 0.000 2.378 32 V HA 0.730 4.838 4.120 -0.020 0.000 0.288 32 V C -1.095 174.768 176.094 -0.384 0.000 1.016 32 V CA -0.259 61.864 62.300 -0.295 0.000 0.840 32 V CB 0.414 32.185 31.823 -0.086 0.000 0.994 32 V HN 0.696 nan 8.190 nan 0.000 0.431 33 F N 3.980 123.936 119.950 0.011 0.000 2.404 33 F HA 0.553 5.075 4.527 -0.008 0.000 0.345 33 F C 1.741 177.513 175.800 -0.047 0.000 1.110 33 F CA 0.127 58.111 58.000 -0.026 0.000 1.130 33 F CB 1.925 40.916 39.000 -0.016 0.000 1.129 33 F HN 0.734 nan 8.300 nan 0.000 0.500 34 S N 1.543 117.272 115.700 0.049 0.000 2.348 34 S HA 0.292 4.750 4.470 -0.020 0.000 0.219 34 S C 1.661 176.261 174.600 -0.000 0.000 1.033 34 S CA 0.777 58.969 58.200 -0.013 0.000 0.974 34 S CB -0.265 62.877 63.200 -0.096 0.000 0.868 34 S HN 1.189 nan 8.310 nan 0.000 0.459 35 G N 1.031 109.810 108.800 -0.036 0.000 2.545 35 G HA2 -0.177 3.771 3.960 -0.020 0.000 0.195 35 G HA3 -0.177 3.771 3.960 -0.020 0.000 0.195 35 G C 0.966 175.838 174.900 -0.046 0.000 1.009 35 G CA 0.098 45.189 45.100 -0.015 0.000 0.703 35 G HN 0.368 nan 8.290 nan 0.000 0.479 36 R N -0.125 120.301 120.500 -0.124 0.000 2.204 36 R HA 0.046 4.374 4.340 -0.020 0.000 0.253 36 R C 0.938 177.288 176.300 0.083 0.000 1.172 36 R CA 2.031 58.086 56.100 -0.074 0.000 0.994 36 R CB -0.419 29.786 30.300 -0.160 0.000 0.874 36 R HN 0.870 nan 8.270 nan 0.000 0.462 37 F N -3.847 116.124 119.950 0.035 0.000 2.978 37 F HA 0.265 4.773 4.527 -0.031 0.000 0.324 37 F C -1.084 174.731 175.800 0.025 0.000 1.157 37 F CA -1.606 56.408 58.000 0.023 0.000 0.879 37 F CB 0.785 39.795 39.000 0.016 0.000 1.364 37 F HN -0.332 nan 8.300 nan 0.000 0.465 38 E N 0.861 121.268 120.200 0.344 0.000 2.415 38 E HA 0.154 4.493 4.350 -0.020 0.000 0.263 38 E C -0.908 175.842 176.600 0.249 0.000 0.995 38 E CA 0.455 56.963 56.400 0.180 0.000 0.915 38 E CB 0.121 29.878 29.700 0.095 0.000 0.951 38 E HN 0.655 nan 8.360 nan 0.000 0.449 39 D N 2.337 122.827 120.400 0.150 0.000 2.812 39 D HA -0.160 4.468 4.640 -0.020 0.000 0.237 39 D C -1.436 175.000 176.300 0.226 0.000 1.162 39 D CA 1.413 55.551 54.000 0.229 0.000 0.740 39 D CB -0.995 39.883 40.800 0.129 0.000 1.000 39 D HN 0.330 nan 8.370 nan 0.000 0.416 40 S N -0.467 115.300 115.700 0.112 0.000 2.756 40 S HA 0.852 5.310 4.470 -0.020 0.000 0.303 40 S C 0.308 174.855 174.600 -0.089 0.000 1.135 40 S CA -0.032 58.055 58.200 -0.188 0.000 1.066 40 S CB 2.372 64.957 63.200 -1.025 0.000 1.008 40 S HN 0.695 nan 8.310 nan 0.000 0.482 41 G N 1.185 109.937 108.800 -0.079 0.000 2.341 41 G HA2 0.732 4.681 3.960 -0.020 0.000 0.299 41 G HA3 0.732 4.681 3.960 -0.020 0.000 0.299 41 G C -1.387 173.451 174.900 -0.104 0.000 1.274 41 G CA -0.173 44.854 45.100 -0.121 0.000 0.853 41 G HN 1.347 nan 8.290 nan 0.000 0.493 42 A N -1.206 121.539 122.820 -0.125 0.000 2.386 42 A HA 0.859 5.167 4.320 -0.020 0.000 0.308 42 A C -0.584 176.943 177.584 -0.096 0.000 1.128 42 A CA -0.564 51.426 52.037 -0.078 0.000 0.789 42 A CB 1.739 20.707 19.000 -0.054 0.000 1.325 42 A HN 1.462 nan 8.150 nan 0.000 0.437 43 V N 0.971 120.855 119.914 -0.050 0.000 2.509 43 V HA 0.471 4.580 4.120 -0.020 0.000 0.284 43 V C 1.181 177.253 176.094 -0.037 0.000 1.047 43 V CA 0.583 62.856 62.300 -0.045 0.000 0.952 43 V CB 1.068 32.879 31.823 -0.020 0.000 0.988 43 V HN 1.173 nan 8.190 nan 0.000 0.469 44 A N 3.901 126.708 122.820 -0.021 0.000 1.920 44 A HA 0.393 4.701 4.320 -0.020 0.000 0.209 44 A C 0.919 178.475 177.584 -0.047 0.000 1.229 44 A CA 0.747 52.790 52.037 0.010 0.000 0.671 44 A CB 0.279 19.361 19.000 0.138 0.000 0.886 44 A HN 0.731 nan 8.150 nan 0.000 0.461 45 T N -1.651 112.877 114.554 -0.044 0.000 2.821 45 T HA 0.655 4.993 4.350 -0.020 0.000 0.306 45 T C -1.250 173.400 174.700 -0.082 0.000 1.313 45 T CA 0.172 62.218 62.100 -0.090 0.000 1.012 45 T CB 1.849 70.645 68.868 -0.120 0.000 1.298 45 T HN 1.008 nan 8.240 nan 0.000 0.502 46 A N 2.257 125.007 122.820 -0.117 0.000 2.488 46 A HA 0.734 5.042 4.320 -0.020 0.000 0.298 46 A C -0.379 177.063 177.584 -0.237 0.000 1.044 46 A CA -1.032 50.918 52.037 -0.145 0.000 0.693 46 A CB 0.998 19.913 19.000 -0.142 0.000 1.272 46 A HN 0.856 nan 8.150 nan 0.000 0.402 47 N N 0.700 119.242 118.700 -0.264 0.000 2.288 47 N HA 0.096 4.824 4.740 -0.020 0.000 0.237 47 N C 0.422 175.563 175.510 -0.616 0.000 1.311 47 N CA 0.171 52.822 53.050 -0.664 0.000 0.909 47 N CB -0.164 37.976 38.487 -0.578 0.000 1.167 47 N HN 0.600 nan 8.380 nan 0.000 0.476 48 Y N -1.007 118.958 120.300 -0.558 0.000 2.333 48 Y HA -0.129 4.411 4.550 -0.018 0.000 0.290 48 Y C 1.854 177.663 175.900 -0.152 0.000 1.144 48 Y CA 1.261 59.193 58.100 -0.280 0.000 1.228 48 Y CB -0.089 38.221 38.460 -0.250 0.000 0.985 48 Y HN 0.541 nan 8.280 nan 0.000 0.542 49 E N 0.093 120.283 120.200 -0.016 0.000 2.077 49 E HA -0.183 4.155 4.350 -0.020 0.000 0.193 49 E C 2.344 179.050 176.600 0.176 0.000 0.989 49 E CA 1.297 57.747 56.400 0.083 0.000 0.800 49 E CB -0.572 29.157 29.700 0.049 0.000 0.746 49 E HN 0.417 nan 8.360 nan 0.000 0.452 50 A N 0.746 123.596 122.820 0.050 0.000 1.929 50 A HA -0.093 4.215 4.320 -0.020 0.000 0.216 50 A C 2.038 179.680 177.584 0.096 0.000 1.176 50 A CA 1.091 53.175 52.037 0.079 0.000 0.628 50 A CB -0.254 18.712 19.000 -0.056 0.000 0.816 50 A HN 0.060 nan 8.150 nan 0.000 0.444 51 R N 0.482 120.972 120.500 -0.017 0.000 2.081 51 R HA -0.143 4.185 4.340 -0.020 0.000 0.235 51 R C 1.765 178.054 176.300 -0.020 0.000 1.131 51 R CA 1.601 57.680 56.100 -0.036 0.000 0.960 51 R CB -0.423 29.814 30.300 -0.106 0.000 0.856 51 R HN 0.716 nan 8.270 nan 0.000 0.436 52 K N -0.161 120.196 120.400 -0.071 0.000 2.643 52 K HA -0.076 4.232 4.320 -0.020 0.000 0.193 52 K C 0.247 176.489 176.600 -0.596 0.000 1.027 52 K CA 1.056 57.170 56.287 -0.288 0.000 1.033 52 K CB 0.069 32.354 32.500 -0.359 0.000 0.827 52 K HN 0.171 nan 8.250 nan 0.000 0.500 53 F N -0.610 119.334 119.950 -0.010 0.000 2.798 53 F HA 0.292 4.811 4.527 -0.013 0.000 0.328 53 F C 1.183 176.981 175.800 -0.004 0.000 1.098 53 F CA -0.072 57.925 58.000 -0.005 0.000 1.172 53 F CB 1.920 40.916 39.000 -0.005 0.000 1.072 53 F HN 0.260 nan 8.300 nan 0.000 0.555 54 G N 0.621 109.480 108.800 0.099 0.000 2.168 54 G HA2 -0.188 3.760 3.960 -0.020 0.000 0.197 54 G HA3 -0.188 3.760 3.960 -0.020 0.000 0.197 54 G C -0.374 174.558 174.900 0.053 0.000 0.997 54 G CA -0.235 44.903 45.100 0.063 0.000 0.658 54 G HN 0.045 nan 8.290 nan 0.000 0.513 55 V N 2.543 122.490 119.914 0.055 0.000 2.364 55 V HA 0.627 4.735 4.120 -0.020 0.000 0.272 55 V C 0.489 176.571 176.094 -0.020 0.000 1.036 55 V CA 0.472 62.786 62.300 0.022 0.000 0.880 55 V CB 1.168 33.000 31.823 0.014 0.000 0.991 55 V HN 0.635 nan 8.190 nan 0.000 0.460 56 K N 4.112 124.498 120.400 -0.023 0.000 2.480 56 K HA 0.895 5.203 4.320 -0.020 0.000 0.258 56 K C -0.382 176.193 176.600 -0.042 0.000 0.990 56 K CA -0.853 55.406 56.287 -0.047 0.000 0.857 56 K CB 2.094 34.570 32.500 -0.041 0.000 1.384 56 K HN 0.544 nan 8.250 nan 0.000 0.446 57 A N 0.238 123.024 122.820 -0.057 0.000 2.587 57 A HA 0.379 4.687 4.320 -0.020 0.000 0.233 57 A C 1.263 178.826 177.584 -0.035 0.000 1.049 57 A CA 1.342 53.348 52.037 -0.051 0.000 0.754 57 A CB -1.156 17.803 19.000 -0.068 0.000 0.977 57 A HN 1.471 nan 8.150 nan 0.000 0.509 58 G N 0.782 109.565 108.800 -0.028 0.000 2.308 58 G HA2 -0.219 3.729 3.960 -0.020 0.000 0.221 58 G HA3 -0.219 3.729 3.960 -0.020 0.000 0.221 58 G C 0.489 175.381 174.900 -0.013 0.000 1.032 58 G CA 0.226 45.314 45.100 -0.021 0.000 0.623 58 G HN 1.954 nan 8.290 nan 0.000 0.506 59 I N 0.235 120.801 120.570 -0.007 0.000 2.823 59 I HA 0.658 4.816 4.170 -0.020 0.000 0.290 59 I C -2.331 173.792 176.117 0.010 0.000 1.091 59 I CA -2.267 59.037 61.300 0.006 0.000 1.365 59 I CB 0.923 38.933 38.000 0.017 0.000 1.427 59 I HN -0.066 nan 8.210 nan 0.000 0.583 60 P HA 0.244 nan 4.420 nan 0.000 0.271 60 P C 0.573 177.903 177.300 0.049 0.000 1.216 60 P CA -0.032 63.084 63.100 0.027 0.000 0.771 60 P CB 0.833 32.557 31.700 0.041 0.000 0.864 61 I N 2.356 122.954 120.570 0.046 0.000 2.264 61 I HA -0.254 3.905 4.170 -0.020 0.000 0.248 61 I C 2.013 178.180 176.117 0.083 0.000 1.111 61 I CA 1.398 62.752 61.300 0.090 0.000 1.382 61 I CB -0.242 37.802 38.000 0.073 0.000 1.060 61 I HN 0.193 nan 8.210 nan 0.000 0.418 62 V N 0.415 120.375 119.914 0.076 0.000 2.233 62 V HA -0.281 3.828 4.120 -0.020 0.000 0.247 62 V C 2.370 178.499 176.094 0.058 0.000 1.050 62 V CA 1.821 64.160 62.300 0.066 0.000 1.010 62 V CB -0.658 31.222 31.823 0.095 0.000 0.637 62 V HN 0.402 nan 8.190 nan 0.000 0.444 63 E N -0.042 120.196 120.200 0.064 0.000 2.396 63 E HA -0.160 4.178 4.350 -0.020 0.000 0.200 63 E C 2.030 178.676 176.600 0.076 0.000 1.023 63 E CA 1.301 57.737 56.400 0.059 0.000 0.857 63 E CB -0.256 29.474 29.700 0.050 0.000 0.775 63 E HN 0.636 nan 8.360 nan 0.000 0.525 64 A N 0.474 123.359 122.820 0.109 0.000 2.014 64 A HA 0.019 4.327 4.320 -0.020 0.000 0.210 64 A C 1.957 179.667 177.584 0.211 0.000 1.188 64 A CA 0.237 52.372 52.037 0.162 0.000 0.731 64 A CB 0.142 19.276 19.000 0.223 0.000 0.858 64 A HN -0.003 nan 8.150 nan 0.000 0.464 65 K N 0.385 120.869 120.400 0.141 0.000 2.217 65 K HA -0.032 4.276 4.320 -0.020 0.000 0.202 65 K C 1.249 177.882 176.600 0.055 0.000 1.051 65 K CA 0.984 57.308 56.287 0.063 0.000 0.952 65 K CB -0.084 32.330 32.500 -0.144 0.000 0.736 65 K HN 0.335 nan 8.250 nan 0.000 0.453 66 K N 0.445 120.874 120.400 0.049 0.000 2.555 66 K HA 0.045 4.354 4.320 -0.020 0.000 0.193 66 K C 1.536 178.162 176.600 0.042 0.000 1.032 66 K CA 0.477 56.785 56.287 0.035 0.000 1.004 66 K CB 0.206 32.725 32.500 0.031 0.000 0.804 66 K HN 0.151 nan 8.250 nan 0.000 0.496 67 I N -0.733 119.874 120.570 0.061 0.000 3.443 67 I HA -0.011 4.147 4.170 -0.020 0.000 0.277 67 I C 0.673 176.802 176.117 0.020 0.000 1.169 67 I CA 0.336 61.666 61.300 0.051 0.000 1.419 67 I CB 0.637 38.682 38.000 0.075 0.000 1.331 67 I HN -0.051 nan 8.210 nan 0.000 0.458 68 L N 2.902 124.159 121.223 0.056 0.000 2.913 68 L HA 0.269 4.598 4.340 -0.020 0.000 0.283 68 L C -1.580 175.364 176.870 0.123 0.000 1.336 68 L CA -0.898 53.955 54.840 0.021 0.000 0.815 68 L CB 0.401 42.445 42.059 -0.026 0.000 1.188 68 L HN -0.055 nan 8.230 nan 0.000 0.551 69 P HA -0.222 nan 4.420 nan 0.000 0.219 69 P C 0.574 177.944 177.300 0.118 0.000 1.145 69 P CA 1.414 64.566 63.100 0.086 0.000 0.813 69 P CB 0.241 31.956 31.700 0.024 0.000 0.771 70 N N -0.522 118.229 118.700 0.084 0.000 2.313 70 N HA 0.183 4.911 4.740 -0.020 0.000 0.207 70 N C 0.657 176.216 175.510 0.082 0.000 1.141 70 N CA 0.004 53.095 53.050 0.068 0.000 0.830 70 N CB 0.280 38.773 38.487 0.011 0.000 1.008 70 N HN 0.175 nan 8.380 nan 0.000 0.481 71 A N 0.222 123.130 122.820 0.147 0.000 2.287 71 A HA 0.434 4.742 4.320 -0.020 0.000 0.273 71 A C 0.334 177.956 177.584 0.064 0.000 1.091 71 A CA -0.381 51.667 52.037 0.020 0.000 0.817 71 A CB 0.741 19.644 19.000 -0.161 0.000 1.069 71 A HN -0.006 nan 8.150 nan 0.000 0.492 72 V N 1.737 121.616 119.914 -0.058 0.000 2.389 72 V HA 0.153 4.262 4.120 -0.020 0.000 0.264 72 V C -1.019 175.032 176.094 -0.071 0.000 1.049 72 V CA 0.037 62.347 62.300 0.018 0.000 0.932 72 V CB -0.896 30.930 31.823 0.006 0.000 1.011 72 V HN 0.600 nan 8.190 nan 0.000 0.475 73 Y N 5.567 125.916 120.300 0.083 0.000 2.350 73 Y HA 0.609 5.158 4.550 -0.002 0.000 0.340 73 Y C 0.192 176.192 175.900 0.166 0.000 1.006 73 Y CA -0.510 57.669 58.100 0.132 0.000 1.166 73 Y CB 0.995 39.565 38.460 0.182 0.000 1.168 73 Y HN 0.458 nan 8.280 nan 0.000 0.502 74 L N 6.529 127.893 121.223 0.236 0.000 2.342 74 L HA 0.592 4.920 4.340 -0.020 0.000 0.271 74 L C -2.416 174.630 176.870 0.293 0.000 1.008 74 L CA -2.319 52.656 54.840 0.225 0.000 0.818 74 L CB 2.455 44.596 42.059 0.137 0.000 1.296 74 L HN 0.385 nan 8.230 nan 0.000 0.427 75 P HA 0.130 nan 4.420 nan 0.000 0.282 75 P C -0.836 176.588 177.300 0.207 0.000 1.249 75 P CA -0.644 62.693 63.100 0.395 0.000 0.806 75 P CB 1.351 33.279 31.700 0.379 0.000 0.984 76 M N 3.878 123.571 119.600 0.155 0.000 2.239 76 M HA 0.085 4.554 4.480 -0.020 0.000 0.348 76 M C 0.125 176.406 176.300 -0.031 0.000 1.239 76 M CA 0.534 55.918 55.300 0.141 0.000 1.114 76 M CB 0.122 32.802 32.600 0.134 0.000 1.641 76 M HN 0.257 nan 8.290 nan 0.000 0.453 77 R N 3.898 124.213 120.500 -0.308 0.000 2.587 77 R HA 0.131 4.459 4.340 -0.020 0.000 0.283 77 R C 0.327 175.876 176.300 -1.251 0.000 1.472 77 R CA -0.493 55.243 56.100 -0.607 0.000 1.578 77 R CB 0.696 30.717 30.300 -0.466 0.000 1.130 77 R HN 0.664 nan 8.270 nan 0.000 0.602 78 K N 1.189 121.163 120.400 -0.709 0.000 2.063 78 K HA -0.165 4.143 4.320 -0.020 0.000 0.208 78 K C 1.609 177.987 176.600 -0.371 0.000 1.048 78 K CA 1.545 57.524 56.287 -0.514 0.000 0.928 78 K CB 0.249 32.650 32.500 -0.166 0.000 0.713 78 K HN 0.269 nan 8.250 nan 0.000 0.442 79 E N -0.071 119.966 120.200 -0.271 0.000 2.160 79 E HA -0.149 4.190 4.350 -0.020 0.000 0.195 79 E C 1.898 178.403 176.600 -0.160 0.000 0.991 79 E CA 1.215 57.528 56.400 -0.145 0.000 0.810 79 E CB -0.042 29.608 29.700 -0.084 0.000 0.742 79 E HN 0.161 nan 8.360 nan 0.000 0.466 80 V N 0.418 120.148 119.914 -0.307 0.000 2.302 80 V HA -0.232 3.876 4.120 -0.020 0.000 0.243 80 V C 2.068 178.103 176.094 -0.099 0.000 1.036 80 V CA 1.518 63.685 62.300 -0.223 0.000 1.020 80 V CB -0.786 30.863 31.823 -0.291 0.000 0.657 80 V HN 0.177 nan 8.190 nan 0.000 0.453 81 Y N 0.639 120.857 120.300 -0.136 0.000 2.256 81 Y HA -0.226 4.310 4.550 -0.023 0.000 0.288 81 Y C 2.572 178.567 175.900 0.158 0.000 1.155 81 Y CA 1.308 59.333 58.100 -0.125 0.000 1.203 81 Y CB -1.122 37.148 38.460 -0.316 0.000 0.980 81 Y HN 0.297 nan 8.280 nan 0.000 0.530 82 Q N 0.413 120.333 119.800 0.199 0.000 2.123 82 Q HA -0.151 4.177 4.340 -0.020 0.000 0.199 82 Q C 2.117 178.211 176.000 0.157 0.000 0.966 82 Q CA 1.627 57.547 55.803 0.195 0.000 0.845 82 Q CB -0.198 28.599 28.738 0.099 0.000 0.907 82 Q HN 0.568 nan 8.270 nan 0.000 0.439 83 Q N -1.161 118.698 119.800 0.098 0.000 2.083 83 Q HA -0.065 4.263 4.340 -0.020 0.000 0.198 83 Q C 2.037 178.098 176.000 0.102 0.000 0.969 83 Q CA 1.416 57.264 55.803 0.075 0.000 0.838 83 Q CB 0.135 28.893 28.738 0.034 0.000 0.900 83 Q HN 0.266 nan 8.270 nan 0.000 0.436 84 V N 0.204 120.197 119.914 0.131 0.000 2.332 84 V HA -0.280 3.829 4.120 -0.020 0.000 0.248 84 V C 2.307 178.519 176.094 0.197 0.000 1.055 84 V CA 1.983 64.368 62.300 0.141 0.000 1.038 84 V CB -0.555 31.355 31.823 0.145 0.000 0.651 84 V HN 0.379 nan 8.190 nan 0.000 0.450 85 S N -0.480 115.432 115.700 0.353 0.000 2.356 85 S HA -0.206 4.253 4.470 -0.020 0.000 0.223 85 S C 2.228 176.943 174.600 0.191 0.000 1.032 85 S CA 2.081 60.484 58.200 0.339 0.000 1.005 85 S CB -0.322 63.133 63.200 0.425 0.000 0.867 85 S HN 0.604 nan 8.310 nan 0.000 0.449 86 S N 1.318 117.109 115.700 0.152 0.000 2.400 86 S HA -0.034 4.424 4.470 -0.020 0.000 0.232 86 S C 1.974 176.616 174.600 0.071 0.000 1.025 86 S CA 0.977 59.237 58.200 0.099 0.000 0.993 86 S CB -0.313 62.933 63.200 0.077 0.000 0.808 86 S HN 0.514 nan 8.310 nan 0.000 0.478 87 R N 0.513 121.048 120.500 0.058 0.000 2.075 87 R HA 0.071 4.399 4.340 -0.020 0.000 0.232 87 R C 2.175 178.486 176.300 0.017 0.000 1.126 87 R CA 1.172 57.291 56.100 0.031 0.000 0.963 87 R CB -0.471 29.840 30.300 0.019 0.000 0.858 87 R HN 0.410 nan 8.270 nan 0.000 0.435 88 I N 0.553 121.116 120.570 -0.012 0.000 2.315 88 I HA -0.268 3.890 4.170 -0.020 0.000 0.248 88 I C 2.292 178.430 176.117 0.035 0.000 1.117 88 I CA 0.869 62.136 61.300 -0.055 0.000 1.404 88 I CB -0.159 37.685 38.000 -0.260 0.000 1.071 88 I HN 0.133 nan 8.210 nan 0.000 0.419 89 M N 0.399 120.052 119.600 0.087 0.000 2.065 89 M HA -0.198 4.270 4.480 -0.020 0.000 0.259 89 M C 2.036 178.380 176.300 0.073 0.000 1.069 89 M CA 1.737 57.094 55.300 0.095 0.000 1.110 89 M CB -1.649 31.006 32.600 0.091 0.000 1.328 89 M HN 0.249 nan 8.290 nan 0.000 0.405 90 N N 0.558 119.295 118.700 0.062 0.000 2.258 90 N HA -0.153 4.575 4.740 -0.020 0.000 0.187 90 N C 1.741 177.293 175.510 0.070 0.000 1.012 90 N CA 0.999 54.084 53.050 0.058 0.000 0.870 90 N CB -0.364 38.150 38.487 0.044 0.000 0.977 90 N HN 0.233 nan 8.380 nan 0.000 0.434 91 L N 0.607 121.871 121.223 0.068 0.000 2.240 91 L HA 0.080 4.408 4.340 -0.020 0.000 0.211 91 L C 2.039 179.008 176.870 0.166 0.000 1.106 91 L CA 0.779 55.676 54.840 0.095 0.000 0.793 91 L CB -0.106 41.983 42.059 0.050 0.000 0.927 91 L HN 0.101 nan 8.230 nan 0.000 0.446 92 L N -1.051 120.241 121.223 0.115 0.000 2.209 92 L HA -0.076 4.252 4.340 -0.020 0.000 0.207 92 L C 2.405 179.396 176.870 0.202 0.000 1.094 92 L CA 0.584 55.489 54.840 0.108 0.000 0.790 92 L CB -0.294 41.785 42.059 0.034 0.000 0.932 92 L HN 0.217 nan 8.230 nan 0.000 0.447 93 R N 1.282 121.871 120.500 0.147 0.000 2.377 93 R HA -0.153 4.175 4.340 -0.020 0.000 0.207 93 R C 1.290 177.665 176.300 0.125 0.000 1.075 93 R CA 0.910 57.084 56.100 0.123 0.000 1.035 93 R CB 0.041 30.390 30.300 0.083 0.000 0.857 93 R HN 0.547 nan 8.270 nan 0.000 0.475 94 E N -1.524 118.782 120.200 0.176 0.000 2.465 94 E HA -0.043 4.295 4.350 -0.020 0.000 0.195 94 E C 0.014 176.539 176.600 -0.124 0.000 1.028 94 E CA -0.088 56.330 56.400 0.029 0.000 0.899 94 E CB 0.266 29.948 29.700 -0.031 0.000 1.032 94 E HN 0.374 nan 8.360 nan 0.000 0.468 95 Y N -0.143 120.171 120.300 0.023 0.000 2.638 95 Y HA 0.311 4.850 4.550 -0.019 0.000 0.275 95 Y C 1.170 177.089 175.900 0.032 0.000 1.122 95 Y CA -0.135 57.980 58.100 0.026 0.000 1.266 95 Y CB 1.153 39.629 38.460 0.026 0.000 1.317 95 Y HN 0.047 nan 8.280 nan 0.000 0.501 96 S N -0.937 114.879 115.700 0.192 0.000 2.740 96 S HA 0.393 4.851 4.470 -0.020 0.000 0.300 96 S C 0.161 174.816 174.600 0.092 0.000 1.147 96 S CA -0.409 57.864 58.200 0.123 0.000 0.871 96 S CB 1.377 64.651 63.200 0.125 0.000 1.173 96 S HN 0.275 nan 8.310 nan 0.000 0.510 97 E N 0.018 120.261 120.200 0.073 0.000 2.354 97 E HA 0.243 4.581 4.350 -0.020 0.000 0.203 97 E C -0.527 176.110 176.600 0.061 0.000 0.841 97 E CA -0.259 56.175 56.400 0.058 0.000 1.046 97 E CB -0.035 29.691 29.700 0.044 0.000 1.040 97 E HN 0.156 nan 8.360 nan 0.000 0.504 98 K N 2.106 122.544 120.400 0.064 0.000 2.307 98 K HA 0.291 4.599 4.320 -0.020 0.000 0.285 98 K C -0.683 175.968 176.600 0.084 0.000 1.073 98 K CA 0.305 56.631 56.287 0.066 0.000 0.996 98 K CB 0.037 32.576 32.500 0.064 0.000 0.994 98 K HN 0.192 nan 8.250 nan 0.000 0.452 99 I N 1.022 121.642 120.570 0.083 0.000 2.656 99 I HA 0.261 4.420 4.170 -0.020 0.000 0.292 99 I C -1.445 174.734 176.117 0.105 0.000 1.144 99 I CA -0.662 60.699 61.300 0.101 0.000 1.038 99 I CB 1.897 39.950 38.000 0.089 0.000 1.244 99 I HN 0.538 nan 8.210 nan 0.000 0.420 100 E N 7.982 128.271 120.200 0.148 0.000 2.216 100 E HA 0.438 4.776 4.350 -0.020 0.000 0.260 100 E C -1.508 175.191 176.600 0.166 0.000 0.880 100 E CA -0.629 55.868 56.400 0.162 0.000 0.765 100 E CB 1.444 31.263 29.700 0.198 0.000 1.174 100 E HN 0.569 nan 8.360 nan 0.000 0.417 101 I N 4.954 125.583 120.570 0.099 0.000 2.291 101 I HA 0.197 4.355 4.170 -0.020 0.000 0.292 101 I C 1.022 177.175 176.117 0.060 0.000 1.064 101 I CA -0.166 61.162 61.300 0.048 0.000 1.269 101 I CB 1.278 39.296 38.000 0.030 0.000 1.418 101 I HN 0.704 nan 8.210 nan 0.000 0.485 102 A N 4.937 127.791 122.820 0.057 0.000 1.898 102 A HA 0.049 4.358 4.320 -0.020 0.000 0.214 102 A C 1.127 178.718 177.584 0.013 0.000 1.183 102 A CA 1.359 53.443 52.037 0.077 0.000 0.622 102 A CB 0.006 19.089 19.000 0.137 0.000 0.824 102 A HN 0.713 nan 8.150 nan 0.000 0.444 103 S N -2.879 112.787 115.700 -0.057 0.000 2.757 103 S HA 0.425 4.883 4.470 -0.020 0.000 0.285 103 S C 0.589 175.135 174.600 -0.089 0.000 1.196 103 S CA 0.112 58.281 58.200 -0.051 0.000 0.856 103 S CB 0.054 63.222 63.200 -0.053 0.000 1.212 103 S HN 0.426 nan 8.310 nan 0.000 0.516 104 I N 1.124 121.684 120.570 -0.016 0.000 2.850 104 I HA -0.078 4.080 4.170 -0.020 0.000 0.266 104 I C 0.742 176.737 176.117 -0.204 0.000 1.257 104 I CA 2.104 63.429 61.300 0.042 0.000 1.465 104 I CB -0.186 37.971 38.000 0.261 0.000 1.091 104 I HN 0.797 nan 8.210 nan 0.000 0.467 105 D N -0.697 119.427 120.400 -0.460 0.000 2.582 105 D HA 0.145 4.773 4.640 -0.020 0.000 0.246 105 D C -0.113 175.410 176.300 -1.296 0.000 1.334 105 D CA -0.190 53.144 54.000 -1.110 0.000 0.805 105 D CB 0.166 40.514 40.800 -0.753 0.000 1.087 105 D HN 0.330 nan 8.370 nan 0.000 0.499 106 E N -0.230 119.466 120.200 -0.841 0.000 2.367 106 E HA 0.760 5.098 4.350 -0.020 0.000 0.273 106 E C -1.399 174.882 176.600 -0.531 0.000 0.903 106 E CA -1.268 54.698 56.400 -0.724 0.000 0.764 106 E CB 2.561 32.045 29.700 -0.360 0.000 1.252 106 E HN 0.193 nan 8.360 nan 0.000 0.446 107 A N 1.618 124.092 122.820 -0.576 0.000 2.594 107 A HA 0.603 4.911 4.320 -0.020 0.000 0.296 107 A C -2.154 175.288 177.584 -0.236 0.000 1.061 107 A CA -0.631 51.236 52.037 -0.283 0.000 0.689 107 A CB 0.877 19.762 19.000 -0.192 0.000 1.280 107 A HN 0.547 nan 8.150 nan 0.000 0.406 108 Y N 1.057 121.407 120.300 0.084 0.000 2.328 108 Y HA 0.594 5.133 4.550 -0.019 0.000 0.336 108 Y C -0.144 175.810 175.900 0.090 0.000 0.960 108 Y CA -0.470 57.723 58.100 0.154 0.000 1.134 108 Y CB 1.912 40.477 38.460 0.175 0.000 1.166 108 Y HN 0.551 nan 8.280 nan 0.000 0.464 109 L N 3.425 124.786 121.223 0.230 0.000 2.296 109 L HA 0.326 4.655 4.340 -0.020 0.000 0.286 109 L C -0.476 176.491 176.870 0.162 0.000 1.023 109 L CA -0.724 54.211 54.840 0.158 0.000 0.812 109 L CB 1.375 43.496 42.059 0.103 0.000 1.223 109 L HN 0.592 nan 8.230 nan 0.000 0.421 110 D N 4.685 125.166 120.400 0.134 0.000 2.517 110 D HA 0.166 4.794 4.640 -0.020 0.000 0.220 110 D C 0.382 176.745 176.300 0.105 0.000 1.158 110 D CA -0.375 53.693 54.000 0.114 0.000 0.992 110 D CB 0.211 41.062 40.800 0.086 0.000 1.058 110 D HN 0.406 nan 8.370 nan 0.000 0.516 111 I N 0.354 120.994 120.570 0.117 0.000 2.204 111 I HA 0.242 4.400 4.170 -0.020 0.000 0.291 111 I C 0.242 176.416 176.117 0.096 0.000 1.153 111 I CA -0.249 61.118 61.300 0.112 0.000 1.546 111 I CB 0.185 38.260 38.000 0.125 0.000 1.490 111 I HN -0.013 nan 8.210 nan 0.000 0.697 112 S N 1.557 117.303 115.700 0.077 0.000 2.599 112 S HA 0.078 4.536 4.470 -0.020 0.000 0.236 112 S C 1.140 175.766 174.600 0.043 0.000 1.077 112 S CA 0.004 58.239 58.200 0.057 0.000 0.906 112 S CB 0.216 63.446 63.200 0.050 0.000 0.804 112 S HN 0.625 nan 8.310 nan 0.000 0.497 113 D N 1.178 121.605 120.400 0.044 0.000 2.339 113 D HA 0.121 4.750 4.640 -0.020 0.000 0.217 113 D C 0.912 177.234 176.300 0.037 0.000 1.050 113 D CA 0.461 54.481 54.000 0.034 0.000 0.856 113 D CB 0.306 41.124 40.800 0.030 0.000 0.922 113 D HN 0.195 nan 8.370 nan 0.000 0.518 114 K N 0.042 120.472 120.400 0.050 0.000 2.391 114 K HA 0.206 4.514 4.320 -0.020 0.000 0.197 114 K C 0.712 177.347 176.600 0.058 0.000 1.087 114 K CA 0.119 56.439 56.287 0.054 0.000 1.012 114 K CB 1.871 34.416 32.500 0.075 0.000 0.925 114 K HN -0.036 nan 8.250 nan 0.000 0.547 115 V N 0.260 120.209 119.914 0.058 0.000 3.181 115 V HA 0.497 4.605 4.120 -0.020 0.000 0.307 115 V C -0.454 175.663 176.094 0.037 0.000 1.310 115 V CA -1.137 61.198 62.300 0.058 0.000 1.067 115 V CB 2.880 34.754 31.823 0.085 0.000 1.081 115 V HN 0.109 nan 8.190 nan 0.000 0.453 116 R N -0.127 120.391 120.500 0.029 0.000 3.041 116 R HA 0.424 4.752 4.340 -0.020 0.000 0.254 116 R C -1.280 175.013 176.300 -0.011 0.000 1.244 116 R CA -0.144 55.953 56.100 -0.005 0.000 1.023 116 R CB 1.229 31.526 30.300 -0.006 0.000 1.332 116 R HN 0.862 nan 8.270 nan 0.000 0.463 117 D N -0.422 119.943 120.400 -0.057 0.000 2.388 117 D HA -0.259 4.369 4.640 -0.020 0.000 0.053 117 D C 0.384 176.693 176.300 0.015 0.000 0.857 117 D CA 0.983 54.944 54.000 -0.066 0.000 0.233 117 D CB 0.288 41.084 40.800 -0.007 0.000 0.742 117 D HN 0.450 nan 8.370 nan 0.000 0.241 118 Y N 2.527 122.857 120.300 0.051 0.000 2.128 118 Y HA -0.172 4.367 4.550 -0.019 0.000 0.284 118 Y C 2.653 178.613 175.900 0.100 0.000 1.154 118 Y CA 1.852 59.997 58.100 0.075 0.000 1.149 118 Y CB -0.642 37.858 38.460 0.066 0.000 0.976 118 Y HN 0.554 nan 8.280 nan 0.000 0.505 119 R N 0.780 121.414 120.500 0.223 0.000 2.096 119 R HA -0.234 4.094 4.340 -0.020 0.000 0.240 119 R C 1.946 178.347 176.300 0.168 0.000 1.139 119 R CA 2.155 58.340 56.100 0.142 0.000 0.952 119 R CB -0.344 29.992 30.300 0.060 0.000 0.854 119 R HN 0.437 nan 8.270 nan 0.000 0.436 120 E N -0.565 119.716 120.200 0.135 0.000 2.209 120 E HA -0.187 4.151 4.350 -0.020 0.000 0.196 120 E C 1.773 178.465 176.600 0.153 0.000 0.993 120 E CA 1.085 57.557 56.400 0.121 0.000 0.819 120 E CB 0.006 29.755 29.700 0.082 0.000 0.745 120 E HN 0.519 nan 8.360 nan 0.000 0.477 121 A N 0.537 123.474 122.820 0.196 0.000 1.861 121 A HA -0.143 4.165 4.320 -0.020 0.000 0.212 121 A C 1.926 179.628 177.584 0.197 0.000 1.199 121 A CA 0.859 53.015 52.037 0.198 0.000 0.613 121 A CB -0.887 18.267 19.000 0.256 0.000 0.846 121 A HN 0.365 nan 8.150 nan 0.000 0.446 122 Y N 1.817 122.177 120.300 0.101 0.000 2.030 122 Y HA -0.384 4.154 4.550 -0.019 0.000 0.272 122 Y C 2.326 178.257 175.900 0.051 0.000 1.185 122 Y CA 2.538 60.675 58.100 0.061 0.000 1.120 122 Y CB -0.296 38.196 38.460 0.054 0.000 0.955 122 Y HN 0.353 nan 8.280 nan 0.000 0.495 123 N N 0.444 119.359 118.700 0.359 0.000 2.094 123 N HA -0.222 4.506 4.740 -0.020 0.000 0.191 123 N C 1.817 177.394 175.510 0.113 0.000 1.023 123 N CA 1.640 54.831 53.050 0.235 0.000 0.857 123 N CB -0.823 37.777 38.487 0.188 0.000 1.013 123 N HN 0.438 nan 8.380 nan 0.000 0.426 124 L N 1.149 122.437 121.223 0.110 0.000 2.187 124 L HA -0.026 4.303 4.340 -0.020 0.000 0.213 124 L C 1.974 178.840 176.870 -0.007 0.000 1.100 124 L CA 1.644 56.541 54.840 0.095 0.000 0.765 124 L CB -1.060 41.072 42.059 0.122 0.000 0.904 124 L HN 0.126 nan 8.230 nan 0.000 0.437 125 G N -0.442 108.315 108.800 -0.072 0.000 2.464 125 G HA2 -0.211 3.738 3.960 -0.020 0.000 0.214 125 G HA3 -0.211 3.738 3.960 -0.020 0.000 0.214 125 G C 1.549 176.347 174.900 -0.170 0.000 1.218 125 G CA 0.802 45.800 45.100 -0.169 0.000 0.794 125 G HN 0.421 nan 8.290 nan 0.000 0.542 126 L N 0.499 121.612 121.223 -0.182 0.000 2.197 126 L HA -0.142 4.187 4.340 -0.020 0.000 0.215 126 L C 2.798 179.644 176.870 -0.040 0.000 1.095 126 L CA 1.240 56.018 54.840 -0.104 0.000 0.764 126 L CB -0.311 41.733 42.059 -0.025 0.000 0.897 126 L HN 0.245 nan 8.230 nan 0.000 0.436 127 E N 1.166 121.360 120.200 -0.011 0.000 1.999 127 E HA -0.179 4.159 4.350 -0.020 0.000 0.194 127 E C 2.220 178.810 176.600 -0.017 0.000 0.995 127 E CA 1.468 57.894 56.400 0.044 0.000 0.825 127 E CB -0.329 29.458 29.700 0.144 0.000 0.777 127 E HN 0.390 nan 8.360 nan 0.000 0.459 128 I N 1.181 121.657 120.570 -0.157 0.000 2.113 128 I HA -0.329 3.829 4.170 -0.020 0.000 0.242 128 I C 2.689 178.694 176.117 -0.187 0.000 1.057 128 I CA 1.785 62.871 61.300 -0.357 0.000 1.314 128 I CB -0.341 37.319 38.000 -0.568 0.000 1.022 128 I HN 0.163 nan 8.210 nan 0.000 0.408 129 K N 0.476 120.784 120.400 -0.155 0.000 2.589 129 K HA -0.177 4.131 4.320 -0.020 0.000 0.195 129 K C 1.474 178.030 176.600 -0.074 0.000 1.040 129 K CA 1.097 57.316 56.287 -0.115 0.000 0.950 129 K CB -0.013 32.416 32.500 -0.119 0.000 0.781 129 K HN 0.394 nan 8.250 nan 0.000 0.486 130 N N -0.473 118.195 118.700 -0.052 0.000 2.360 130 N HA -0.026 4.702 4.740 -0.020 0.000 0.211 130 N C 1.134 176.640 175.510 -0.006 0.000 1.147 130 N CA 0.242 53.279 53.050 -0.021 0.000 0.866 130 N CB 0.413 38.899 38.487 -0.001 0.000 1.206 130 N HN 0.014 nan 8.380 nan 0.000 0.478 131 K N 1.726 122.132 120.400 0.009 0.000 2.103 131 K HA 0.189 4.498 4.320 -0.020 0.000 0.204 131 K C 1.887 178.487 176.600 0.000 0.000 1.052 131 K CA 0.664 56.972 56.287 0.035 0.000 0.945 131 K CB -0.100 32.467 32.500 0.112 0.000 0.722 131 K HN 0.063 nan 8.250 nan 0.000 0.443 132 I N 0.460 121.007 120.570 -0.038 0.000 2.208 132 I HA -0.269 3.889 4.170 -0.020 0.000 0.245 132 I C 2.034 178.107 176.117 -0.074 0.000 1.097 132 I CA 0.864 62.117 61.300 -0.078 0.000 1.363 132 I CB -0.261 37.659 38.000 -0.133 0.000 1.051 132 I HN 0.205 nan 8.210 nan 0.000 0.413 133 L N 0.595 121.783 121.223 -0.059 0.000 2.131 133 L HA -0.123 4.206 4.340 -0.020 0.000 0.206 133 L C 2.272 179.126 176.870 -0.026 0.000 1.087 133 L CA 1.703 56.516 54.840 -0.045 0.000 0.767 133 L CB -0.700 41.338 42.059 -0.034 0.000 0.917 133 L HN 0.197 nan 8.230 nan 0.000 0.441 134 E N -0.269 119.922 120.200 -0.016 0.000 2.007 134 E HA -0.250 4.088 4.350 -0.020 0.000 0.194 134 E C 2.104 178.699 176.600 -0.008 0.000 0.999 134 E CA 1.565 57.962 56.400 -0.005 0.000 0.811 134 E CB -0.034 29.669 29.700 0.006 0.000 0.762 134 E HN 0.465 nan 8.360 nan 0.000 0.450 135 K N -0.462 119.933 120.400 -0.009 0.000 2.155 135 K HA -0.079 4.230 4.320 -0.020 0.000 0.203 135 K C 1.633 178.220 176.600 -0.021 0.000 1.052 135 K CA 0.988 57.269 56.287 -0.010 0.000 0.948 135 K CB 0.227 32.725 32.500 -0.003 0.000 0.728 135 K HN 0.088 nan 8.250 nan 0.000 0.448 136 E N -0.335 119.842 120.200 -0.038 0.000 2.541 136 E HA 0.080 4.418 4.350 -0.020 0.000 0.219 136 E C -0.244 176.328 176.600 -0.047 0.000 0.922 136 E CA 0.093 56.465 56.400 -0.047 0.000 1.095 136 E CB 0.985 30.640 29.700 -0.075 0.000 1.112 136 E HN 0.103 nan 8.360 nan 0.000 0.516 137 K N 0.604 120.978 120.400 -0.043 0.000 3.339 137 K HA -0.140 4.169 4.320 -0.020 0.000 0.299 137 K C -0.146 176.424 176.600 -0.049 0.000 1.270 137 K CA 0.431 56.697 56.287 -0.035 0.000 0.875 137 K CB -0.859 31.628 32.500 -0.022 0.000 1.298 137 K HN 0.073 nan 8.250 nan 0.000 0.485 138 I N 1.639 122.162 120.570 -0.079 0.000 2.392 138 I HA 0.132 4.290 4.170 -0.020 0.000 0.295 138 I C 1.192 177.253 176.117 -0.093 0.000 0.985 138 I CA -0.119 61.119 61.300 -0.103 0.000 1.221 138 I CB 1.450 39.350 38.000 -0.166 0.000 1.366 138 I HN 0.111 nan 8.210 nan 0.000 0.467 139 T N 4.461 118.974 114.554 -0.068 0.000 2.875 139 T HA 0.743 5.081 4.350 -0.020 0.000 0.284 139 T C -0.193 174.496 174.700 -0.019 0.000 0.995 139 T CA -0.510 61.571 62.100 -0.032 0.000 1.060 139 T CB 1.633 70.513 68.868 0.019 0.000 0.967 139 T HN 0.519 nan 8.240 nan 0.000 0.476 140 V N 0.045 119.950 119.914 -0.014 0.000 3.156 140 V HA 0.926 5.034 4.120 -0.020 0.000 0.310 140 V C -0.578 175.505 176.094 -0.019 0.000 1.234 140 V CA -0.924 61.383 62.300 0.011 0.000 1.065 140 V CB 1.655 33.494 31.823 0.026 0.000 1.088 140 V HN 1.035 nan 8.190 nan 0.000 0.451 141 T N 0.654 115.182 114.554 -0.045 0.000 2.893 141 T HA 0.774 5.113 4.350 -0.020 0.000 0.291 141 T C -0.906 173.735 174.700 -0.099 0.000 1.028 141 T CA -0.407 61.662 62.100 -0.051 0.000 0.995 141 T CB 1.738 70.602 68.868 -0.007 0.000 1.051 141 T HN 0.810 nan 8.240 nan 0.000 0.470 142 V N 1.241 121.108 119.914 -0.078 0.000 2.680 142 V HA 0.903 5.011 4.120 -0.020 0.000 0.309 142 V C 0.314 176.414 176.094 0.010 0.000 1.052 142 V CA -0.643 61.612 62.300 -0.075 0.000 0.908 142 V CB 2.113 33.860 31.823 -0.126 0.000 1.001 142 V HN 1.075 nan 8.190 nan 0.000 0.431 143 G N 3.319 112.186 108.800 0.111 0.000 2.638 143 G HA2 0.822 4.770 3.960 -0.020 0.000 0.302 143 G HA3 0.822 4.770 3.960 -0.020 0.000 0.302 143 G C -1.542 173.440 174.900 0.136 0.000 1.365 143 G CA -0.458 44.725 45.100 0.138 0.000 0.987 143 G HN 0.572 nan 8.290 nan 0.000 0.495 144 I N 0.936 121.547 120.570 0.068 0.000 2.644 144 I HA 0.587 4.745 4.170 -0.020 0.000 0.291 144 I C -0.210 175.904 176.117 -0.006 0.000 1.180 144 I CA -0.418 60.923 61.300 0.069 0.000 1.040 144 I CB 2.420 40.455 38.000 0.059 0.000 1.255 144 I HN 0.590 nan 8.210 nan 0.000 0.422 145 S N 2.752 118.513 115.700 0.102 0.000 2.800 145 S HA 0.332 4.791 4.470 -0.020 0.000 0.293 145 S C 0.380 175.124 174.600 0.239 0.000 1.209 145 S CA -0.683 57.586 58.200 0.115 0.000 0.884 145 S CB 1.432 64.716 63.200 0.139 0.000 1.244 145 S HN 0.707 nan 8.310 nan 0.000 0.540 146 K N 0.455 120.989 120.400 0.223 0.000 2.155 146 K HA 0.012 4.320 4.320 -0.020 0.000 0.203 146 K C 0.403 177.117 176.600 0.190 0.000 1.052 146 K CA 1.112 57.517 56.287 0.197 0.000 0.948 146 K CB -0.479 32.100 32.500 0.131 0.000 0.728 146 K HN 0.500 nan 8.250 nan 0.000 0.448 147 N N 0.005 118.852 118.700 0.245 0.000 2.697 147 N HA 0.147 4.876 4.740 -0.020 0.000 0.272 147 N C -0.097 175.538 175.510 0.210 0.000 1.381 147 N CA -0.972 52.230 53.050 0.253 0.000 0.797 147 N CB 1.297 40.023 38.487 0.397 0.000 1.523 147 N HN -0.248 nan 8.380 nan 0.000 0.518 148 K N -0.386 120.096 120.400 0.136 0.000 2.044 148 K HA -0.085 4.224 4.320 -0.020 0.000 0.210 148 K C 1.496 178.071 176.600 -0.043 0.000 1.049 148 K CA 1.704 57.949 56.287 -0.070 0.000 0.927 148 K CB -0.345 31.923 32.500 -0.386 0.000 0.713 148 K HN 0.350 nan 8.250 nan 0.000 0.443 149 V N 0.687 120.525 119.914 -0.126 0.000 2.237 149 V HA -0.247 3.861 4.120 -0.020 0.000 0.245 149 V C 2.031 177.914 176.094 -0.352 0.000 1.046 149 V CA 1.868 63.955 62.300 -0.355 0.000 1.007 149 V CB -0.558 30.838 31.823 -0.713 0.000 0.638 149 V HN 0.195 nan 8.190 nan 0.000 0.445 150 F N 0.558 120.456 119.950 -0.087 0.000 2.293 150 F HA -0.051 4.465 4.527 -0.019 0.000 0.300 150 F C 2.374 178.141 175.800 -0.055 0.000 1.086 150 F CA 1.081 59.041 58.000 -0.066 0.000 1.375 150 F CB -0.707 38.274 39.000 -0.032 0.000 1.045 150 F HN 0.086 nan 8.300 nan 0.000 0.516 151 A N -0.085 122.805 122.820 0.116 0.000 1.933 151 A HA -0.210 4.099 4.320 -0.020 0.000 0.218 151 A C 2.270 179.808 177.584 -0.076 0.000 1.175 151 A CA 1.708 53.801 52.037 0.093 0.000 0.628 151 A CB -0.586 18.534 19.000 0.200 0.000 0.814 151 A HN 0.335 nan 8.150 nan 0.000 0.444 152 K N -0.290 119.910 120.400 -0.333 0.000 2.007 152 K HA -0.046 4.262 4.320 -0.020 0.000 0.206 152 K C 1.841 178.277 176.600 -0.274 0.000 1.047 152 K CA 1.402 57.272 56.287 -0.695 0.000 0.937 152 K CB -0.331 31.723 32.500 -0.743 0.000 0.718 152 K HN 0.443 nan 8.250 nan 0.000 0.438 153 I N 1.477 121.927 120.570 -0.200 0.000 2.185 153 I HA -0.350 3.809 4.170 -0.020 0.000 0.246 153 I C 2.477 178.577 176.117 -0.030 0.000 1.088 153 I CA 1.429 62.661 61.300 -0.114 0.000 1.347 153 I CB -0.385 37.541 38.000 -0.123 0.000 1.041 153 I HN 0.293 nan 8.210 nan 0.000 0.415 154 A N 0.658 123.482 122.820 0.007 0.000 1.858 154 A HA -0.196 4.112 4.320 -0.020 0.000 0.216 154 A C 2.570 180.184 177.584 0.049 0.000 1.190 154 A CA 2.045 54.104 52.037 0.037 0.000 0.617 154 A CB -1.056 17.974 19.000 0.049 0.000 0.827 154 A HN 0.434 nan 8.150 nan 0.000 0.443 155 A N -0.286 122.591 122.820 0.094 0.000 1.940 155 A HA -0.212 4.097 4.320 -0.020 0.000 0.219 155 A C 1.787 179.431 177.584 0.100 0.000 1.176 155 A CA 2.065 54.191 52.037 0.149 0.000 0.631 155 A CB -0.680 18.557 19.000 0.395 0.000 0.814 155 A HN 0.478 nan 8.150 nan 0.000 0.446 156 D N -0.342 120.097 120.400 0.063 0.000 2.104 156 D HA -0.160 4.468 4.640 -0.020 0.000 0.194 156 D C 2.078 178.397 176.300 0.030 0.000 0.994 156 D CA 1.609 55.634 54.000 0.041 0.000 0.830 156 D CB -0.343 40.457 40.800 -0.000 0.000 0.959 156 D HN 0.521 nan 8.370 nan 0.000 0.452 157 M N 0.223 119.834 119.600 0.019 0.000 2.086 157 M HA -0.097 4.372 4.480 -0.020 0.000 0.261 157 M C 2.000 178.306 176.300 0.011 0.000 1.067 157 M CA 1.447 56.755 55.300 0.012 0.000 1.116 157 M CB -0.189 32.418 32.600 0.011 0.000 1.348 157 M HN -0.070 nan 8.290 nan 0.000 0.407 158 A N 1.420 124.250 122.820 0.018 0.000 2.261 158 A HA -0.008 4.300 4.320 -0.020 0.000 0.208 158 A C 0.656 178.240 177.584 0.000 0.000 1.223 158 A CA 0.118 52.160 52.037 0.009 0.000 0.833 158 A CB -0.940 18.069 19.000 0.015 0.000 0.830 158 A HN 0.526 nan 8.150 nan 0.000 0.483 159 K N 0.491 120.895 120.400 0.007 0.000 2.087 159 K HA 0.605 4.913 4.320 -0.020 0.000 0.255 159 K C -2.740 173.815 176.600 -0.075 0.000 0.988 159 K CA -1.722 54.565 56.287 0.000 0.000 0.915 159 K CB 0.679 33.218 32.500 0.065 0.000 1.043 159 K HN 0.006 nan 8.250 nan 0.000 0.457 160 P HA 0.048 nan 4.420 nan 0.000 0.281 160 P C -0.766 176.503 177.300 -0.052 0.000 1.281 160 P CA -0.600 62.434 63.100 -0.110 0.000 0.811 160 P CB 0.273 31.759 31.700 -0.357 0.000 1.154 161 N N -0.772 117.931 118.700 0.005 0.000 2.722 161 N HA -0.157 4.572 4.740 -0.020 0.000 0.274 161 N C -0.021 175.476 175.510 -0.022 0.000 0.987 161 N CA 1.234 54.283 53.050 -0.001 0.000 0.817 161 N CB -1.180 37.312 38.487 0.007 0.000 0.921 161 N HN 0.736 nan 8.380 nan 0.000 0.565 162 G N -0.001 108.784 108.800 -0.026 0.000 3.105 162 G HA2 0.831 4.779 3.960 -0.020 0.000 0.277 162 G HA3 0.831 4.779 3.960 -0.020 0.000 0.277 162 G C -0.916 173.950 174.900 -0.058 0.000 1.375 162 G CA -0.537 44.545 45.100 -0.031 0.000 0.962 162 G HN 0.443 nan 8.290 nan 0.000 0.541 163 I N -0.761 119.772 120.570 -0.062 0.000 2.753 163 I HA 0.634 4.792 4.170 -0.020 0.000 0.291 163 I C -1.613 174.473 176.117 -0.053 0.000 1.425 163 I CA -0.759 60.465 61.300 -0.127 0.000 1.039 163 I CB 2.183 39.995 38.000 -0.313 0.000 1.349 163 I HN 0.691 nan 8.210 nan 0.000 0.430 164 K N 5.798 126.180 120.400 -0.031 0.000 2.578 164 K HA 0.720 5.029 4.320 -0.020 0.000 0.269 164 K C -2.336 174.274 176.600 0.016 0.000 0.941 164 K CA -0.606 55.702 56.287 0.035 0.000 0.847 164 K CB 2.333 34.851 32.500 0.030 0.000 1.397 164 K HN 0.341 nan 8.250 nan 0.000 0.422 165 V N 4.355 124.276 119.914 0.011 0.000 2.604 165 V HA 0.529 4.637 4.120 -0.020 0.000 0.305 165 V C -0.509 175.496 176.094 -0.149 0.000 1.043 165 V CA -0.741 61.490 62.300 -0.115 0.000 0.888 165 V CB 1.737 33.457 31.823 -0.172 0.000 0.995 165 V HN 0.677 nan 8.190 nan 0.000 0.429 166 I N 4.151 124.599 120.570 -0.205 0.000 2.502 166 I HA 0.270 4.429 4.170 -0.020 0.000 0.276 166 I C 0.043 176.030 176.117 -0.216 0.000 1.057 166 I CA -0.590 60.626 61.300 -0.141 0.000 1.163 166 I CB 1.132 39.113 38.000 -0.033 0.000 1.288 166 I HN 0.809 nan 8.210 nan 0.000 0.479 167 D N 2.590 122.871 120.400 -0.199 0.000 2.312 167 D HA -0.053 4.575 4.640 -0.020 0.000 0.244 167 D C 0.534 176.858 176.300 0.040 0.000 1.328 167 D CA -0.055 53.957 54.000 0.019 0.000 0.965 167 D CB 0.661 41.544 40.800 0.138 0.000 1.140 167 D HN 0.405 nan 8.370 nan 0.000 0.523 168 D N -1.668 118.798 120.400 0.111 0.000 2.269 168 D HA -0.121 4.507 4.640 -0.020 0.000 0.208 168 D C 1.450 177.724 176.300 -0.043 0.000 0.963 168 D CA 0.547 54.548 54.000 0.002 0.000 0.864 168 D CB -0.026 40.788 40.800 0.023 0.000 0.936 168 D HN 0.442 nan 8.370 nan 0.000 0.505 169 E N 1.378 121.570 120.200 -0.014 0.000 2.076 169 E HA -0.200 4.138 4.350 -0.020 0.000 0.190 169 E C 1.812 178.384 176.600 -0.047 0.000 0.979 169 E CA 0.851 57.236 56.400 -0.026 0.000 0.807 169 E CB 0.051 29.748 29.700 -0.005 0.000 0.761 169 E HN 0.359 nan 8.360 nan 0.000 0.454 170 E N -0.061 120.108 120.200 -0.051 0.000 2.150 170 E HA -0.101 4.238 4.350 -0.020 0.000 0.193 170 E C 2.132 178.675 176.600 -0.095 0.000 0.985 170 E CA 0.874 57.240 56.400 -0.056 0.000 0.814 170 E CB 0.203 29.875 29.700 -0.047 0.000 0.752 170 E HN 0.068 nan 8.360 nan 0.000 0.466 171 V N 1.426 121.228 119.914 -0.187 0.000 2.343 171 V HA -0.273 3.836 4.120 -0.020 0.000 0.247 171 V C 2.239 178.194 176.094 -0.231 0.000 1.051 171 V CA 1.717 63.789 62.300 -0.380 0.000 1.036 171 V CB -0.414 31.018 31.823 -0.652 0.000 0.654 171 V HN 0.223 nan 8.190 nan 0.000 0.451 172 K N 0.138 120.447 120.400 -0.151 0.000 2.032 172 K HA -0.178 4.130 4.320 -0.020 0.000 0.209 172 K C 2.198 178.771 176.600 -0.046 0.000 1.048 172 K CA 1.268 57.504 56.287 -0.084 0.000 0.927 172 K CB -0.709 31.755 32.500 -0.060 0.000 0.712 172 K HN 0.278 nan 8.250 nan 0.000 0.441 173 R N 1.403 121.879 120.500 -0.040 0.000 2.105 173 R HA -0.076 4.252 4.340 -0.020 0.000 0.239 173 R C 2.272 178.570 176.300 -0.002 0.000 1.135 173 R CA 1.108 57.197 56.100 -0.018 0.000 0.967 173 R CB -0.357 29.934 30.300 -0.016 0.000 0.861 173 R HN 0.211 nan 8.270 nan 0.000 0.442 174 L N 0.183 121.411 121.223 0.008 0.000 2.068 174 L HA -0.066 4.262 4.340 -0.020 0.000 0.204 174 L C 2.432 179.346 176.870 0.073 0.000 1.076 174 L CA 0.754 55.629 54.840 0.058 0.000 0.753 174 L CB -0.365 41.775 42.059 0.134 0.000 0.910 174 L HN 0.116 nan 8.230 nan 0.000 0.439 175 I N 0.596 121.212 120.570 0.077 0.000 2.730 175 I HA -0.309 3.850 4.170 -0.020 0.000 0.266 175 I C 2.181 178.316 176.117 0.031 0.000 1.228 175 I CA 1.412 62.757 61.300 0.076 0.000 1.445 175 I CB -0.366 37.664 38.000 0.049 0.000 1.102 175 I HN 0.497 nan 8.210 nan 0.000 0.464 176 R N -1.290 119.221 120.500 0.019 0.000 2.556 176 R HA 0.179 4.507 4.340 -0.020 0.000 0.276 176 R C 1.188 177.490 176.300 0.003 0.000 0.931 176 R CA -0.144 55.960 56.100 0.006 0.000 1.061 176 R CB 0.155 30.455 30.300 0.001 0.000 1.432 176 R HN 0.099 nan 8.270 nan 0.000 0.547 177 E N 0.923 121.127 120.200 0.008 0.000 2.434 177 E HA 0.120 4.459 4.350 -0.020 0.000 0.207 177 E C 0.001 176.602 176.600 0.003 0.000 0.929 177 E CA -0.160 56.242 56.400 0.004 0.000 1.001 177 E CB 0.536 30.238 29.700 0.004 0.000 1.016 177 E HN 0.107 nan 8.360 nan 0.000 0.502 178 L N 2.495 123.723 121.223 0.009 0.000 2.349 178 L HA 0.193 4.522 4.340 -0.020 0.000 0.275 178 L C -0.179 176.682 176.870 -0.015 0.000 1.115 178 L CA -0.217 54.624 54.840 0.001 0.000 0.820 178 L CB 0.784 42.850 42.059 0.012 0.000 1.135 178 L HN -0.219 nan 8.230 nan 0.000 0.445 179 D N 2.975 123.362 120.400 -0.020 0.000 2.424 179 D HA 0.008 4.636 4.640 -0.020 0.000 0.244 179 D C 1.315 177.591 176.300 -0.040 0.000 1.134 179 D CA 0.429 54.413 54.000 -0.027 0.000 0.881 179 D CB 0.707 41.492 40.800 -0.024 0.000 1.191 179 D HN 0.660 nan 8.370 nan 0.000 0.445 180 I N 3.582 124.126 120.570 -0.043 0.000 2.286 180 I HA -0.220 3.938 4.170 -0.020 0.000 0.248 180 I C 1.993 178.077 176.117 -0.055 0.000 1.115 180 I CA 1.211 62.477 61.300 -0.058 0.000 1.392 180 I CB 0.007 37.975 38.000 -0.054 0.000 1.065 180 I HN 0.625 nan 8.210 nan 0.000 0.418 181 A N -0.088 122.707 122.820 -0.042 0.000 1.997 181 A HA -0.284 4.024 4.320 -0.020 0.000 0.221 181 A C 1.760 179.318 177.584 -0.043 0.000 1.172 181 A CA 2.221 54.236 52.037 -0.037 0.000 0.645 181 A CB -0.677 18.305 19.000 -0.030 0.000 0.813 181 A HN 0.489 nan 8.150 nan 0.000 0.454 182 D N -0.497 119.873 120.400 -0.049 0.000 2.324 182 D HA 0.151 4.779 4.640 -0.020 0.000 0.235 182 D C -0.088 176.159 176.300 -0.088 0.000 1.095 182 D CA 0.163 54.129 54.000 -0.058 0.000 0.871 182 D CB 0.023 40.794 40.800 -0.048 0.000 0.906 182 D HN 0.159 nan 8.370 nan 0.000 0.522 183 V N 2.201 122.056 119.914 -0.098 0.000 2.498 183 V HA 0.153 4.261 4.120 -0.020 0.000 0.279 183 V C -1.963 174.077 176.094 -0.090 0.000 1.048 183 V CA -1.606 60.609 62.300 -0.142 0.000 0.967 183 V CB 1.448 33.172 31.823 -0.166 0.000 0.988 183 V HN -0.089 nan 8.190 nan 0.000 0.473 184 P HA 0.211 nan 4.420 nan 0.000 0.265 184 P C 0.932 178.231 177.300 -0.001 0.000 1.193 184 P CA 1.404 64.461 63.100 -0.072 0.000 0.765 184 P CB 0.584 32.214 31.700 -0.116 0.000 0.823 185 G N 2.234 111.011 108.800 -0.038 0.000 2.241 185 G HA2 -0.189 3.760 3.960 -0.020 0.000 0.244 185 G HA3 -0.189 3.760 3.960 -0.020 0.000 0.244 185 G C 0.045 174.931 174.900 -0.023 0.000 0.998 185 G CA -0.423 44.640 45.100 -0.061 0.000 0.621 185 G HN 0.463 nan 8.290 nan 0.000 0.519 186 I N 2.152 122.723 120.570 0.003 0.000 2.336 186 I HA 0.647 4.805 4.170 -0.020 0.000 0.292 186 I C 1.028 177.133 176.117 -0.021 0.000 0.991 186 I CA -0.232 61.066 61.300 -0.003 0.000 1.227 186 I CB 0.526 38.526 38.000 -0.000 0.000 1.366 186 I HN 0.221 nan 8.210 nan 0.000 0.466 187 G N 4.369 113.155 108.800 -0.023 0.000 2.932 187 G HA2 0.292 4.240 3.960 -0.020 0.000 0.283 187 G HA3 0.292 4.240 3.960 -0.020 0.000 0.283 187 G C 0.693 175.580 174.900 -0.022 0.000 1.336 187 G CA -0.509 44.576 45.100 -0.025 0.000 1.056 187 G HN 0.523 nan 8.290 nan 0.000 0.522 188 N N -0.496 118.191 118.700 -0.022 0.000 2.049 188 N HA -0.212 4.516 4.740 -0.020 0.000 0.198 188 N C 2.112 177.611 175.510 -0.018 0.000 1.030 188 N CA 1.792 54.830 53.050 -0.019 0.000 0.870 188 N CB -0.347 38.130 38.487 -0.018 0.000 1.045 188 N HN 0.439 nan 8.380 nan 0.000 0.434 189 I N 1.293 121.852 120.570 -0.019 0.000 2.113 189 I HA -0.202 3.956 4.170 -0.020 0.000 0.238 189 I C 1.932 178.038 176.117 -0.019 0.000 1.070 189 I CA 1.746 63.035 61.300 -0.018 0.000 1.332 189 I CB -0.956 37.033 38.000 -0.018 0.000 1.044 189 I HN 0.036 nan 8.210 nan 0.000 0.402 190 T N 1.223 115.766 114.554 -0.020 0.000 2.867 190 T HA -0.041 4.298 4.350 -0.020 0.000 0.268 190 T C 1.936 176.624 174.700 -0.021 0.000 1.057 190 T CA 1.235 63.323 62.100 -0.020 0.000 1.136 190 T CB -0.596 68.261 68.868 -0.017 0.000 0.874 190 T HN 0.542 nan 8.240 nan 0.000 0.466 191 A N 2.018 124.825 122.820 -0.021 0.000 1.845 191 A HA -0.086 4.222 4.320 -0.020 0.000 0.215 191 A C 1.812 179.383 177.584 -0.022 0.000 1.195 191 A CA 1.050 53.074 52.037 -0.023 0.000 0.616 191 A CB -0.311 18.676 19.000 -0.023 0.000 0.832 191 A HN 0.324 nan 8.150 nan 0.000 0.443 192 E N 0.118 120.307 120.200 -0.019 0.000 2.352 192 E HA 0.040 4.378 4.350 -0.020 0.000 0.197 192 E C 0.571 177.160 176.600 -0.017 0.000 1.224 192 E CA 0.489 56.879 56.400 -0.017 0.000 1.118 192 E CB -0.099 29.592 29.700 -0.015 0.000 1.198 192 E HN 0.678 nan 8.360 nan 0.000 0.454 193 K N -0.811 119.577 120.400 -0.020 0.000 2.556 193 K HA 0.234 4.542 4.320 -0.020 0.000 0.201 193 K C 1.805 178.391 176.600 -0.024 0.000 1.423 193 K CA -0.150 56.124 56.287 -0.021 0.000 1.010 193 K CB 0.378 32.864 32.500 -0.022 0.000 1.409 193 K HN 0.004 nan 8.250 nan 0.000 0.538 194 L N 1.436 122.642 121.223 -0.027 0.000 2.265 194 L HA -0.143 4.185 4.340 -0.020 0.000 0.215 194 L C 1.840 178.693 176.870 -0.028 0.000 1.117 194 L CA 1.016 55.837 54.840 -0.032 0.000 0.782 194 L CB -0.202 41.835 42.059 -0.036 0.000 0.914 194 L HN 0.033 nan 8.230 nan 0.000 0.441 195 K N 0.643 121.029 120.400 -0.023 0.000 2.002 195 K HA -0.171 4.137 4.320 -0.020 0.000 0.209 195 K C 1.881 178.470 176.600 -0.018 0.000 1.048 195 K CA 1.241 57.516 56.287 -0.020 0.000 0.930 195 K CB -0.238 32.252 32.500 -0.017 0.000 0.714 195 K HN -0.011 nan 8.250 nan 0.000 0.438 196 K N -0.011 120.378 120.400 -0.017 0.000 2.589 196 K HA -0.078 4.231 4.320 -0.020 0.000 0.195 196 K C 1.119 177.709 176.600 -0.017 0.000 1.042 196 K CA 0.695 56.972 56.287 -0.015 0.000 0.940 196 K CB 0.023 32.514 32.500 -0.015 0.000 0.776 196 K HN 0.085 nan 8.250 nan 0.000 0.487 197 L N -2.246 118.965 121.223 -0.020 0.000 2.803 197 L HA 0.195 4.523 4.340 -0.020 0.000 0.246 197 L C 0.529 177.387 176.870 -0.020 0.000 1.100 197 L CA 0.331 55.158 54.840 -0.021 0.000 0.919 197 L CB 1.131 43.172 42.059 -0.030 0.000 1.285 197 L HN 0.284 nan 8.230 nan 0.000 0.522 198 G N 1.548 110.336 108.800 -0.020 0.000 2.288 198 G HA2 -0.186 3.762 3.960 -0.020 0.000 0.205 198 G HA3 -0.186 3.762 3.960 -0.020 0.000 0.205 198 G C -0.316 174.571 174.900 -0.021 0.000 1.071 198 G CA -0.262 44.827 45.100 -0.018 0.000 0.788 198 G HN 0.181 nan 8.290 nan 0.000 0.491 199 I N 0.130 120.685 120.570 -0.025 0.000 2.418 199 I HA 0.432 4.591 4.170 -0.020 0.000 0.287 199 I C 0.250 176.350 176.117 -0.029 0.000 1.008 199 I CA -1.002 60.280 61.300 -0.030 0.000 1.104 199 I CB 1.778 39.755 38.000 -0.039 0.000 1.264 199 I HN 0.039 nan 8.210 nan 0.000 0.438 200 N N 4.032 122.716 118.700 -0.027 0.000 2.067 200 N HA 0.165 4.893 4.740 -0.020 0.000 0.227 200 N C -0.428 175.066 175.510 -0.027 0.000 1.348 200 N CA -0.004 53.030 53.050 -0.026 0.000 0.879 200 N CB 1.169 39.644 38.487 -0.020 0.000 1.109 200 N HN 0.457 nan 8.380 nan 0.000 0.501 201 K N 0.617 121.001 120.400 -0.027 0.000 2.435 201 K HA 0.374 4.682 4.320 -0.020 0.000 0.251 201 K C 1.097 177.678 176.600 -0.033 0.000 0.954 201 K CA -0.626 55.645 56.287 -0.025 0.000 0.820 201 K CB 2.078 34.569 32.500 -0.015 0.000 1.292 201 K HN -0.171 nan 8.250 nan 0.000 0.436 202 L N 1.044 122.246 121.223 -0.034 0.000 2.043 202 L HA -0.219 4.109 4.340 -0.020 0.000 0.212 202 L C 2.228 179.080 176.870 -0.030 0.000 1.075 202 L CA 1.185 55.997 54.840 -0.046 0.000 0.752 202 L CB -0.237 41.802 42.059 -0.032 0.000 0.891 202 L HN 0.408 nan 8.230 nan 0.000 0.432 203 V N 0.256 120.162 119.914 -0.014 0.000 2.380 203 V HA -0.348 3.761 4.120 -0.020 0.000 0.251 203 V C 2.052 178.138 176.094 -0.014 0.000 1.063 203 V CA 2.197 64.492 62.300 -0.009 0.000 1.055 203 V CB -0.447 31.374 31.823 -0.004 0.000 0.657 203 V HN 0.535 nan 8.190 nan 0.000 0.455 204 D N -0.642 119.746 120.400 -0.020 0.000 2.149 204 D HA -0.170 4.458 4.640 -0.020 0.000 0.198 204 D C 2.107 178.390 176.300 -0.027 0.000 0.990 204 D CA 1.830 55.817 54.000 -0.021 0.000 0.839 204 D CB -0.663 40.122 40.800 -0.025 0.000 0.948 204 D HN 0.428 nan 8.370 nan 0.000 0.460 205 T N 1.142 115.674 114.554 -0.038 0.000 2.848 205 T HA -0.124 4.214 4.350 -0.020 0.000 0.269 205 T C 2.024 176.706 174.700 -0.029 0.000 1.081 205 T CA 0.577 62.647 62.100 -0.051 0.000 1.125 205 T CB -0.144 68.684 68.868 -0.067 0.000 0.848 205 T HN 0.224 nan 8.240 nan 0.000 0.503 206 L N 0.288 121.505 121.223 -0.011 0.000 2.270 206 L HA 0.024 4.353 4.340 -0.020 0.000 0.210 206 L C 2.671 179.547 176.870 0.011 0.000 1.104 206 L CA 0.525 55.370 54.840 0.009 0.000 0.804 206 L CB -0.329 41.737 42.059 0.012 0.000 0.937 206 L HN 0.224 nan 8.230 nan 0.000 0.450 207 S N 0.048 115.749 115.700 0.001 0.000 2.329 207 S HA 0.036 4.495 4.470 -0.020 0.000 0.215 207 S C 1.102 175.704 174.600 0.004 0.000 1.031 207 S CA 0.174 58.376 58.200 0.003 0.000 0.985 207 S CB -0.105 63.093 63.200 -0.003 0.000 0.917 207 S HN 0.029 nan 8.310 nan 0.000 0.441 208 I N 2.684 123.249 120.570 -0.008 0.000 3.141 208 I HA -0.005 4.153 4.170 -0.020 0.000 0.295 208 I C 0.564 176.683 176.117 0.004 0.000 1.252 208 I CA 0.240 61.533 61.300 -0.011 0.000 1.406 208 I CB -0.441 37.538 38.000 -0.035 0.000 1.333 208 I HN 0.272 nan 8.210 nan 0.000 0.594 209 E N 2.298 122.506 120.200 0.014 0.000 2.318 209 E HA 0.132 4.470 4.350 -0.020 0.000 0.265 209 E C 0.507 177.145 176.600 0.063 0.000 1.069 209 E CA -0.338 56.094 56.400 0.054 0.000 0.893 209 E CB 0.518 30.252 29.700 0.057 0.000 1.076 209 E HN 0.415 nan 8.360 nan 0.000 0.414 210 F N 1.575 121.528 119.950 0.004 0.000 2.171 210 F HA -0.192 4.323 4.527 -0.019 0.000 0.300 210 F C 1.266 177.070 175.800 0.007 0.000 1.090 210 F CA 1.643 59.647 58.000 0.007 0.000 1.293 210 F CB 0.340 39.345 39.000 0.008 0.000 1.013 210 F HN 0.493 nan 8.300 nan 0.000 0.486 211 D N -0.140 120.416 120.400 0.259 0.000 2.183 211 D HA -0.167 4.461 4.640 -0.020 0.000 0.203 211 D C 2.004 178.340 176.300 0.059 0.000 0.969 211 D CA 0.834 54.938 54.000 0.174 0.000 0.842 211 D CB -0.249 40.628 40.800 0.129 0.000 0.957 211 D HN 0.360 nan 8.370 nan 0.000 0.484 212 K N 1.114 121.528 120.400 0.025 0.000 2.001 212 K HA -0.064 4.244 4.320 -0.020 0.000 0.208 212 K C 2.345 178.918 176.600 -0.045 0.000 1.048 212 K CA 0.392 56.675 56.287 -0.006 0.000 0.932 212 K CB -0.104 32.392 32.500 -0.007 0.000 0.715 212 K HN 0.015 nan 8.250 nan 0.000 0.437 213 L N 1.590 122.755 121.223 -0.096 0.000 1.989 213 L HA -0.246 4.083 4.340 -0.020 0.000 0.211 213 L C 2.519 179.291 176.870 -0.163 0.000 1.071 213 L CA 1.826 56.574 54.840 -0.153 0.000 0.749 213 L CB -0.476 41.431 42.059 -0.253 0.000 0.890 213 L HN 0.307 nan 8.230 nan 0.000 0.431 214 K N -0.187 120.083 120.400 -0.218 0.000 2.304 214 K HA -0.187 4.121 4.320 -0.020 0.000 0.204 214 K C 1.119 177.699 176.600 -0.034 0.000 1.044 214 K CA 1.444 57.656 56.287 -0.124 0.000 0.932 214 K CB -0.289 32.237 32.500 0.042 0.000 0.735 214 K HN 0.473 nan 8.250 nan 0.000 0.468 215 G N 0.105 108.888 108.800 -0.028 0.000 3.814 215 G HA2 0.178 4.126 3.960 -0.020 0.000 0.293 215 G HA3 0.178 4.126 3.960 -0.020 0.000 0.293 215 G C 0.537 175.426 174.900 -0.018 0.000 1.243 215 G CA -0.425 44.669 45.100 -0.010 0.000 1.053 215 G HN 0.155 nan 8.290 nan 0.000 0.562 216 M N -0.250 119.333 119.600 -0.028 0.000 1.794 216 M HA 0.261 4.729 4.480 -0.020 0.000 0.292 216 M C 1.572 177.856 176.300 -0.026 0.000 0.966 216 M CA 0.491 55.776 55.300 -0.025 0.000 1.072 216 M CB 0.320 32.902 32.600 -0.030 0.000 2.031 216 M HN 0.426 nan 8.290 nan 0.000 0.719 217 I N -2.315 118.235 120.570 -0.034 0.000 4.312 217 I HA 0.636 4.794 4.170 -0.020 0.000 0.324 217 I C 0.749 176.854 176.117 -0.021 0.000 1.298 217 I CA 0.500 61.784 61.300 -0.028 0.000 1.231 217 I CB 0.941 38.921 38.000 -0.033 0.000 1.152 217 I HN 0.231 nan 8.210 nan 0.000 0.421 218 G N 2.035 110.821 108.800 -0.023 0.000 2.539 218 G HA2 -0.169 3.779 3.960 -0.020 0.000 0.686 218 G HA3 -0.169 3.779 3.960 -0.020 0.000 0.686 218 G C -0.075 174.827 174.900 0.004 0.000 1.258 218 G CA 0.078 45.176 45.100 -0.004 0.000 0.846 218 G HN 0.348 nan 8.290 nan 0.000 0.647 219 E N 0.092 120.320 120.200 0.047 0.000 2.047 219 E HA -0.011 4.327 4.350 -0.020 0.000 0.191 219 E C 2.787 179.456 176.600 0.116 0.000 0.987 219 E CA 1.994 58.463 56.400 0.115 0.000 0.799 219 E CB -0.177 29.610 29.700 0.146 0.000 0.752 219 E HN 1.013 nan 8.360 nan 0.000 0.449 220 A N 1.168 124.035 122.820 0.078 0.000 1.865 220 A HA -0.234 4.075 4.320 -0.020 0.000 0.217 220 A C 2.132 179.770 177.584 0.090 0.000 1.191 220 A CA 2.014 54.096 52.037 0.075 0.000 0.623 220 A CB -0.522 18.494 19.000 0.028 0.000 0.826 220 A HN 0.130 nan 8.150 nan 0.000 0.444 221 K N -0.116 120.316 120.400 0.055 0.000 2.032 221 K HA -0.046 4.262 4.320 -0.020 0.000 0.209 221 K C 2.091 178.753 176.600 0.103 0.000 1.048 221 K CA 1.600 57.940 56.287 0.088 0.000 0.927 221 K CB -0.570 31.950 32.500 0.034 0.000 0.712 221 K HN 0.380 nan 8.250 nan 0.000 0.441 222 A N 1.111 123.927 122.820 -0.006 0.000 1.851 222 A HA -0.251 4.057 4.320 -0.020 0.000 0.216 222 A C 1.954 179.496 177.584 -0.068 0.000 1.195 222 A CA 2.179 54.128 52.037 -0.148 0.000 0.622 222 A CB -0.601 18.166 19.000 -0.389 0.000 0.831 222 A HN 0.348 nan 8.150 nan 0.000 0.444 223 K N -1.792 118.661 120.400 0.088 0.000 2.113 223 K HA -0.214 4.094 4.320 -0.020 0.000 0.208 223 K C 1.963 178.685 176.600 0.203 0.000 1.047 223 K CA 1.808 58.231 56.287 0.227 0.000 0.928 223 K CB -0.414 32.253 32.500 0.279 0.000 0.716 223 K HN 0.663 nan 8.250 nan 0.000 0.446 224 Y N 1.681 122.019 120.300 0.063 0.000 2.145 224 Y HA -0.161 4.377 4.550 -0.020 0.000 0.286 224 Y C 1.790 177.707 175.900 0.028 0.000 1.145 224 Y CA 1.253 59.396 58.100 0.071 0.000 1.148 224 Y CB -0.308 38.170 38.460 0.032 0.000 0.981 224 Y HN -0.080 nan 8.280 nan 0.000 0.507 225 L N -0.508 120.629 121.223 -0.143 0.000 2.093 225 L HA -0.200 4.128 4.340 -0.020 0.000 0.208 225 L C 2.469 179.247 176.870 -0.154 0.000 1.085 225 L CA 1.162 55.842 54.840 -0.266 0.000 0.755 225 L CB -0.485 41.482 42.059 -0.152 0.000 0.904 225 L HN 0.268 nan 8.230 nan 0.000 0.435 226 I N -0.263 120.272 120.570 -0.058 0.000 2.142 226 I HA -0.326 3.833 4.170 -0.020 0.000 0.240 226 I C 2.828 178.962 176.117 0.027 0.000 1.078 226 I CA 1.675 62.976 61.300 0.002 0.000 1.343 226 I CB -0.401 37.646 38.000 0.078 0.000 1.046 226 I HN 0.372 nan 8.210 nan 0.000 0.405 227 S N 1.636 117.372 115.700 0.061 0.000 2.365 227 S HA -0.229 4.229 4.470 -0.020 0.000 0.225 227 S C 2.012 176.670 174.600 0.097 0.000 1.039 227 S CA 1.316 59.579 58.200 0.105 0.000 1.033 227 S CB -1.137 62.177 63.200 0.190 0.000 0.887 227 S HN 0.406 nan 8.310 nan 0.000 0.447 228 L N 1.464 122.682 121.223 -0.008 0.000 2.046 228 L HA -0.075 4.253 4.340 -0.020 0.000 0.208 228 L C 3.205 180.116 176.870 0.069 0.000 1.077 228 L CA 1.290 56.123 54.840 -0.011 0.000 0.747 228 L CB -0.862 41.006 42.059 -0.318 0.000 0.896 228 L HN 0.505 nan 8.230 nan 0.000 0.432 229 A N -0.091 122.733 122.820 0.007 0.000 1.930 229 A HA -0.144 4.164 4.320 -0.020 0.000 0.217 229 A C 2.304 179.911 177.584 0.038 0.000 1.175 229 A CA 1.151 53.202 52.037 0.023 0.000 0.627 229 A CB -0.360 18.636 19.000 -0.006 0.000 0.815 229 A HN 0.334 nan 8.150 nan 0.000 0.443 230 R N -1.283 119.244 120.500 0.045 0.000 2.299 230 R HA 0.007 4.335 4.340 -0.020 0.000 0.197 230 R C -0.004 176.325 176.300 0.049 0.000 0.971 230 R CA 0.644 56.770 56.100 0.044 0.000 1.030 230 R CB -0.066 30.263 30.300 0.049 0.000 0.932 230 R HN 0.456 nan 8.270 nan 0.000 0.477 231 D N 0.848 121.294 120.400 0.077 0.000 2.835 231 D HA -0.153 4.475 4.640 -0.020 0.000 0.230 231 D C -0.129 176.225 176.300 0.090 0.000 1.130 231 D CA 0.868 54.919 54.000 0.085 0.000 0.738 231 D CB -0.976 39.833 40.800 0.014 0.000 1.090 231 D HN 0.442 nan 8.370 nan 0.000 0.433 232 E N -0.856 119.410 120.200 0.110 0.000 2.498 232 E HA 0.019 4.357 4.350 -0.020 0.000 0.203 232 E C 0.164 176.822 176.600 0.097 0.000 1.013 232 E CA -0.450 55.999 56.400 0.081 0.000 0.927 232 E CB 0.485 30.221 29.700 0.060 0.000 1.012 232 E HN 0.503 nan 8.360 nan 0.000 0.482 233 Y N 2.630 122.969 120.300 0.066 0.000 2.496 233 Y HA 0.052 4.590 4.550 -0.019 0.000 0.334 233 Y C -0.243 175.701 175.900 0.074 0.000 1.080 233 Y CA 0.505 58.649 58.100 0.072 0.000 1.355 233 Y CB 0.216 38.719 38.460 0.071 0.000 1.193 233 Y HN -0.124 nan 8.280 nan 0.000 0.523 234 N N 5.289 123.695 118.700 -0.491 0.000 2.793 234 N HA 0.083 4.812 4.740 -0.020 0.000 0.251 234 N C -1.971 173.301 175.510 -0.398 0.000 1.308 234 N CA -0.467 52.407 53.050 -0.293 0.000 0.781 234 N CB 0.511 38.934 38.487 -0.107 0.000 1.439 234 N HN 0.538 nan 8.380 nan 0.000 0.562 235 E N 3.067 123.003 120.200 -0.441 0.000 2.171 235 E HA 0.404 4.742 4.350 -0.020 0.000 0.271 235 E C -2.244 174.277 176.600 -0.132 0.000 0.916 235 E CA -1.716 54.516 56.400 -0.281 0.000 0.774 235 E CB 1.892 31.429 29.700 -0.271 0.000 1.128 235 E HN 0.473 nan 8.360 nan 0.000 0.403 236 P HA 0.130 nan 4.420 nan 0.000 0.269 236 P C -0.135 177.138 177.300 -0.045 0.000 1.209 236 P CA -0.366 62.704 63.100 -0.050 0.000 0.776 236 P CB 0.706 32.384 31.700 -0.036 0.000 0.876 237 I N 3.510 124.067 120.570 -0.021 0.000 2.496 237 I HA 0.289 4.448 4.170 -0.020 0.000 0.285 237 I C 1.198 177.326 176.117 0.018 0.000 1.080 237 I CA 0.515 61.811 61.300 -0.007 0.000 1.404 237 I CB -0.010 38.014 38.000 0.039 0.000 1.403 237 I HN 0.518 nan 8.210 nan 0.000 0.539 238 R N 2.257 122.774 120.500 0.028 0.000 2.833 238 R HA 0.363 4.691 4.340 -0.020 0.000 0.259 238 R C 0.165 176.494 176.300 0.048 0.000 1.047 238 R CA -0.346 55.777 56.100 0.037 0.000 0.916 238 R CB 0.365 30.677 30.300 0.020 0.000 1.259 238 R HN 0.517 nan 8.270 nan 0.000 0.482 239 T N 1.118 115.702 114.554 0.049 0.000 9.723 239 T HA -0.361 3.978 4.350 -0.020 0.000 0.319 239 T C -0.102 174.630 174.700 0.053 0.000 1.568 239 T CA 2.293 64.422 62.100 0.048 0.000 1.898 239 T CB -0.786 68.105 68.868 0.038 0.000 2.243 239 T HN 0.839 nan 8.240 nan 0.000 0.682 240 R N -0.098 120.430 120.500 0.046 0.000 1.282 240 R HA -0.084 4.244 4.340 -0.020 0.000 0.415 240 R C -1.249 175.082 176.300 0.052 0.000 1.333 240 R CA 0.604 56.732 56.100 0.046 0.000 1.160 240 R CB -1.404 28.929 30.300 0.055 0.000 3.395 240 R HN 0.622 nan 8.270 nan 0.000 0.494 241 V N 3.816 123.762 119.914 0.054 0.000 2.525 241 V HA 0.374 4.482 4.120 -0.020 0.000 0.299 241 V C 0.619 176.767 176.094 0.091 0.000 1.034 241 V CA -1.153 61.190 62.300 0.072 0.000 0.863 241 V CB 2.005 33.875 31.823 0.079 0.000 0.999 241 V HN 0.549 nan 8.190 nan 0.000 0.423 242 R N 2.992 123.557 120.500 0.109 0.000 2.504 242 R HA -0.024 4.304 4.340 -0.020 0.000 0.302 242 R C 0.764 177.182 176.300 0.196 0.000 0.893 242 R CA 0.841 57.025 56.100 0.140 0.000 1.138 242 R CB -0.097 30.298 30.300 0.160 0.000 0.880 242 R HN 0.718 nan 8.270 nan 0.000 0.415 243 K N 0.561 121.009 120.400 0.080 0.000 2.373 243 K HA 0.154 4.462 4.320 -0.020 0.000 0.202 243 K C -0.311 176.131 176.600 -0.264 0.000 1.025 243 K CA 0.075 56.309 56.287 -0.088 0.000 1.115 243 K CB 0.649 33.090 32.500 -0.099 0.000 0.858 243 K HN 0.549 nan 8.250 nan 0.000 0.525 244 S N 0.372 116.073 115.700 0.003 0.000 2.543 244 S HA 0.505 4.963 4.470 -0.020 0.000 0.274 244 S C -1.952 172.795 174.600 0.246 0.000 1.149 244 S CA -0.862 57.363 58.200 0.042 0.000 0.866 244 S CB 1.163 64.336 63.200 -0.045 0.000 1.111 244 S HN -0.031 nan 8.310 nan 0.000 0.457 245 I N 2.769 123.534 120.570 0.326 0.000 2.607 245 I HA 0.752 4.910 4.170 -0.020 0.000 0.290 245 I C 0.540 176.765 176.117 0.180 0.000 1.129 245 I CA -0.087 61.360 61.300 0.244 0.000 1.042 245 I CB 1.388 39.539 38.000 0.251 0.000 1.242 245 I HN 1.013 nan 8.210 nan 0.000 0.421 246 G N 4.794 113.651 108.800 0.094 0.000 2.663 246 G HA2 0.774 4.723 3.960 -0.020 0.000 0.299 246 G HA3 0.774 4.723 3.960 -0.020 0.000 0.299 246 G C -1.763 173.156 174.900 0.032 0.000 1.372 246 G CA -0.632 44.478 45.100 0.017 0.000 0.781 246 G HN 0.473 nan 8.290 nan 0.000 0.491 247 R N -1.089 119.412 120.500 0.001 0.000 2.561 247 R HA 0.656 4.984 4.340 -0.020 0.000 0.266 247 R C -1.812 174.491 176.300 0.005 0.000 1.091 247 R CA -0.515 55.602 56.100 0.027 0.000 0.927 247 R CB 1.253 31.594 30.300 0.068 0.000 1.240 247 R HN 0.535 nan 8.270 nan 0.000 0.449 248 I N 4.345 124.919 120.570 0.008 0.000 2.647 248 I HA 0.621 4.779 4.170 -0.020 0.000 0.295 248 I C -0.590 175.526 176.117 -0.003 0.000 1.078 248 I CA -1.318 59.977 61.300 -0.008 0.000 1.048 248 I CB 2.325 40.311 38.000 -0.023 0.000 1.239 248 I HN 0.503 nan 8.210 nan 0.000 0.421 249 V N 0.774 120.678 119.914 -0.018 0.000 2.876 249 V HA 0.620 4.729 4.120 -0.020 0.000 0.312 249 V C -0.352 175.671 176.094 -0.118 0.000 1.085 249 V CA -0.395 61.888 62.300 -0.028 0.000 0.945 249 V CB 1.762 33.608 31.823 0.038 0.000 1.017 249 V HN 0.705 nan 8.190 nan 0.000 0.428 250 T N 5.949 120.428 114.554 -0.126 0.000 2.771 250 T HA 0.536 4.875 4.350 -0.020 0.000 0.291 250 T C 0.038 174.544 174.700 -0.324 0.000 0.954 250 T CA -0.164 61.824 62.100 -0.187 0.000 1.045 250 T CB 0.699 69.493 68.868 -0.123 0.000 0.917 250 T HN 0.721 nan 8.240 nan 0.000 0.484 251 M N 2.977 122.278 119.600 -0.499 0.000 2.235 251 M HA 0.274 4.742 4.480 -0.020 0.000 0.351 251 M C 1.250 177.390 176.300 -0.267 0.000 1.178 251 M CA -0.762 54.068 55.300 -0.782 0.000 1.143 251 M CB 0.894 32.977 32.600 -0.861 0.000 1.530 251 M HN 0.355 nan 8.290 nan 0.000 0.461 252 K N 1.451 121.813 120.400 -0.065 0.000 2.362 252 K HA -0.129 4.179 4.320 -0.020 0.000 0.202 252 K C 0.053 176.669 176.600 0.028 0.000 1.045 252 K CA 1.167 57.475 56.287 0.036 0.000 0.936 252 K CB -0.285 32.287 32.500 0.120 0.000 0.747 252 K HN 0.633 nan 8.250 nan 0.000 0.467 253 R N -0.588 119.912 120.500 0.001 0.000 2.584 253 R HA 0.337 4.665 4.340 -0.020 0.000 0.276 253 R C -1.319 174.967 176.300 -0.023 0.000 1.046 253 R CA -0.833 55.273 56.100 0.010 0.000 0.906 253 R CB 0.802 31.126 30.300 0.039 0.000 1.215 253 R HN -0.238 nan 8.270 nan 0.000 0.449 254 N N 1.504 120.193 118.700 -0.018 0.000 2.497 254 N HA 0.133 4.862 4.740 -0.020 0.000 0.268 254 N C -0.779 174.722 175.510 -0.014 0.000 1.171 254 N CA 0.126 53.159 53.050 -0.029 0.000 0.948 254 N CB 1.615 40.091 38.487 -0.018 0.000 1.069 254 N HN 0.679 nan 8.380 nan 0.000 0.460 255 S N 1.072 116.760 115.700 -0.019 0.000 2.638 255 S HA 0.501 4.959 4.470 -0.020 0.000 0.274 255 S C -0.264 174.333 174.600 -0.006 0.000 1.157 255 S CA -0.866 57.332 58.200 -0.003 0.000 0.826 255 S CB 1.696 64.905 63.200 0.014 0.000 1.139 255 S HN 0.704 nan 8.310 nan 0.000 0.474 256 R N 1.305 121.806 120.500 0.001 0.000 2.616 256 R HA 0.331 4.659 4.340 -0.020 0.000 0.427 256 R C -1.051 175.251 176.300 0.003 0.000 1.030 256 R CA -0.304 55.796 56.100 -0.001 0.000 1.133 256 R CB -0.153 30.146 30.300 -0.001 0.000 1.444 256 R HN 0.537 nan 8.270 nan 0.000 0.578 257 N N 1.879 120.583 118.700 0.007 0.000 2.457 257 N HA 0.020 4.749 4.740 -0.020 0.000 0.250 257 N C 0.796 176.309 175.510 0.004 0.000 0.982 257 N CA -0.215 52.841 53.050 0.009 0.000 0.941 257 N CB 1.916 40.413 38.487 0.016 0.000 1.120 257 N HN 0.128 nan 8.380 nan 0.000 0.505 258 L N 2.493 123.714 121.223 -0.003 0.000 2.129 258 L HA -0.157 4.171 4.340 -0.020 0.000 0.212 258 L C 1.721 178.576 176.870 -0.025 0.000 1.087 258 L CA 1.953 56.784 54.840 -0.015 0.000 0.757 258 L CB -0.087 41.966 42.059 -0.010 0.000 0.896 258 L HN 0.443 nan 8.230 nan 0.000 0.434 259 E N -0.276 119.918 120.200 -0.010 0.000 2.072 259 E HA -0.186 4.152 4.350 -0.020 0.000 0.190 259 E C 2.132 178.723 176.600 -0.015 0.000 0.982 259 E CA 1.103 57.495 56.400 -0.012 0.000 0.803 259 E CB -0.136 29.565 29.700 0.003 0.000 0.755 259 E HN 0.642 nan 8.360 nan 0.000 0.453 260 E N 0.462 120.668 120.200 0.010 0.000 2.051 260 E HA -0.144 4.194 4.350 -0.020 0.000 0.192 260 E C 2.251 178.901 176.600 0.084 0.000 0.991 260 E CA 0.803 57.228 56.400 0.043 0.000 0.799 260 E CB -0.095 29.647 29.700 0.070 0.000 0.748 260 E HN 0.231 nan 8.360 nan 0.000 0.449 261 I N 0.934 121.543 120.570 0.064 0.000 2.202 261 I HA -0.277 3.882 4.170 -0.020 0.000 0.242 261 I C 2.603 178.709 176.117 -0.019 0.000 1.091 261 I CA 0.950 62.301 61.300 0.085 0.000 1.368 261 I CB -0.352 37.651 38.000 0.005 0.000 1.058 261 I HN 0.057 nan 8.210 nan 0.000 0.410 262 K N 1.253 121.555 120.400 -0.162 0.000 2.097 262 K HA -0.227 4.081 4.320 -0.020 0.000 0.214 262 K C -0.484 175.811 176.600 -0.510 0.000 1.052 262 K CA 2.407 58.430 56.287 -0.440 0.000 0.932 262 K CB -1.002 31.271 32.500 -0.379 0.000 0.716 262 K HN 0.254 nan 8.250 nan 0.000 0.455 263 P HA -0.173 nan 4.420 nan 0.000 0.217 263 P C 0.990 178.215 177.300 -0.125 0.000 1.150 263 P CA 1.512 64.523 63.100 -0.148 0.000 0.832 263 P CB -0.156 31.416 31.700 -0.214 0.000 0.787 264 Y N -0.184 120.078 120.300 -0.064 0.000 2.200 264 Y HA -0.068 4.469 4.550 -0.021 0.000 0.290 264 Y C 2.796 178.666 175.900 -0.051 0.000 1.137 264 Y CA 0.828 58.905 58.100 -0.038 0.000 1.163 264 Y CB -1.364 37.070 38.460 -0.044 0.000 0.988 264 Y HN -0.165 nan 8.280 nan 0.000 0.518 265 L N -1.526 119.713 121.223 0.027 0.000 2.093 265 L HA -0.216 4.112 4.340 -0.020 0.000 0.208 265 L C 1.821 178.696 176.870 0.009 0.000 1.085 265 L CA 1.143 55.951 54.840 -0.054 0.000 0.755 265 L CB -0.307 41.634 42.059 -0.196 0.000 0.904 265 L HN 0.098 nan 8.230 nan 0.000 0.435 266 F N -0.078 119.823 119.950 -0.082 0.000 2.325 266 F HA -0.093 4.422 4.527 -0.020 0.000 0.299 266 F C 2.685 178.435 175.800 -0.083 0.000 1.090 266 F CA 0.923 58.801 58.000 -0.204 0.000 1.392 266 F CB -0.773 38.169 39.000 -0.097 0.000 1.053 266 F HN 0.072 nan 8.300 nan 0.000 0.521 267 R N 0.327 120.937 120.500 0.183 0.000 2.075 267 R HA -0.049 4.279 4.340 -0.020 0.000 0.232 267 R C 2.366 178.748 176.300 0.137 0.000 1.126 267 R CA 1.222 57.408 56.100 0.144 0.000 0.963 267 R CB -0.382 29.991 30.300 0.121 0.000 0.858 267 R HN 0.141 nan 8.270 nan 0.000 0.435 268 A N 0.881 123.775 122.820 0.124 0.000 1.902 268 A HA -0.138 4.170 4.320 -0.020 0.000 0.217 268 A C 2.124 179.798 177.584 0.150 0.000 1.181 268 A CA 1.470 53.572 52.037 0.109 0.000 0.623 268 A CB -0.542 18.496 19.000 0.064 0.000 0.818 268 A HN 0.344 nan 8.150 nan 0.000 0.443 269 I N -0.649 120.013 120.570 0.154 0.000 2.179 269 I HA -0.205 3.953 4.170 -0.020 0.000 0.242 269 I C 2.516 178.856 176.117 0.371 0.000 1.088 269 I CA 1.299 62.763 61.300 0.274 0.000 1.357 269 I CB -0.545 37.503 38.000 0.080 0.000 1.051 269 I HN 0.297 nan 8.210 nan 0.000 0.409 270 E N 0.750 121.106 120.200 0.260 0.000 2.085 270 E HA -0.277 4.061 4.350 -0.020 0.000 0.194 270 E C 1.995 178.762 176.600 0.278 0.000 0.994 270 E CA 1.389 57.958 56.400 0.282 0.000 0.801 270 E CB -0.167 29.659 29.700 0.211 0.000 0.743 270 E HN 0.519 nan 8.360 nan 0.000 0.453 271 E N 0.309 120.646 120.200 0.229 0.000 2.047 271 E HA -0.113 4.226 4.350 -0.020 0.000 0.191 271 E C 2.143 178.910 176.600 0.277 0.000 0.987 271 E CA 1.235 57.765 56.400 0.217 0.000 0.799 271 E CB 0.120 29.915 29.700 0.158 0.000 0.752 271 E HN -0.003 nan 8.360 nan 0.000 0.449 272 S N -0.276 115.601 115.700 0.296 0.000 2.353 272 S HA -0.202 4.256 4.470 -0.020 0.000 0.222 272 S C 1.699 176.459 174.600 0.267 0.000 1.035 272 S CA 1.393 59.787 58.200 0.324 0.000 1.025 272 S CB -0.587 62.906 63.200 0.488 0.000 0.902 272 S HN 0.373 nan 8.310 nan 0.000 0.440 273 Y N 0.231 120.677 120.300 0.244 0.000 2.193 273 Y HA -0.245 4.293 4.550 -0.020 0.000 0.285 273 Y C 2.344 178.311 175.900 0.112 0.000 1.166 273 Y CA 1.769 59.925 58.100 0.094 0.000 1.181 273 Y CB -0.576 37.927 38.460 0.073 0.000 0.976 273 Y HN 0.318 nan 8.280 nan 0.000 0.520 274 Y N 1.097 121.503 120.300 0.176 0.000 2.081 274 Y HA -0.312 4.226 4.550 -0.020 0.000 0.280 274 Y C 2.137 178.062 175.900 0.042 0.000 1.163 274 Y CA 1.939 60.096 58.100 0.096 0.000 1.135 274 Y CB -0.488 38.023 38.460 0.084 0.000 0.970 274 Y HN 0.011 nan 8.280 nan 0.000 0.498 275 K N -0.114 120.291 120.400 0.009 0.000 2.147 275 K HA -0.147 4.162 4.320 -0.020 0.000 0.205 275 K C 2.168 178.677 176.600 -0.151 0.000 1.049 275 K CA 1.290 57.513 56.287 -0.107 0.000 0.936 275 K CB -0.331 32.181 32.500 0.020 0.000 0.722 275 K HN 0.364 nan 8.250 nan 0.000 0.446 276 L N 0.860 121.991 121.223 -0.153 0.000 2.127 276 L HA -0.265 4.063 4.340 -0.020 0.000 0.211 276 L C 1.135 177.843 176.870 -0.269 0.000 1.089 276 L CA 1.421 56.092 54.840 -0.283 0.000 0.757 276 L CB -0.650 41.157 42.059 -0.419 0.000 0.899 276 L HN 0.421 nan 8.230 nan 0.000 0.434 277 D N -0.812 119.465 120.400 -0.205 0.000 3.798 277 D HA -0.301 4.327 4.640 -0.020 0.000 0.150 277 D C 0.463 176.679 176.300 -0.140 0.000 0.953 277 D CA 1.858 55.748 54.000 -0.183 0.000 1.089 277 D CB -0.551 40.130 40.800 -0.197 0.000 0.535 277 D HN -0.104 nan 8.370 nan 0.000 0.563 278 K N 0.781 121.099 120.400 -0.137 0.000 2.684 278 K HA 0.286 4.595 4.320 -0.020 0.000 0.215 278 K C -0.162 176.353 176.600 -0.142 0.000 1.073 278 K CA 0.097 56.320 56.287 -0.106 0.000 1.197 278 K CB -0.026 32.429 32.500 -0.075 0.000 0.955 278 K HN 0.267 nan 8.250 nan 0.000 0.473 279 R N 0.924 121.283 120.500 -0.236 0.000 2.445 279 R HA 0.421 4.749 4.340 -0.020 0.000 0.308 279 R C -0.284 175.839 176.300 -0.295 0.000 0.961 279 R CA -0.786 55.118 56.100 -0.327 0.000 0.862 279 R CB 1.431 31.340 30.300 -0.652 0.000 1.144 279 R HN -0.072 nan 8.270 nan 0.000 0.447 280 I N 5.154 125.644 120.570 -0.133 0.000 2.312 280 I HA 0.292 4.450 4.170 -0.020 0.000 0.290 280 I C -2.036 174.146 176.117 0.107 0.000 1.008 280 I CA -3.091 58.186 61.300 -0.038 0.000 1.226 280 I CB 1.009 39.021 38.000 0.020 0.000 1.371 280 I HN 0.341 nan 8.210 nan 0.000 0.468 281 P HA 0.339 nan 4.420 nan 0.000 0.286 281 P C -0.344 177.044 177.300 0.147 0.000 1.261 281 P CA -0.532 62.769 63.100 0.335 0.000 0.821 281 P CB 1.877 33.739 31.700 0.270 0.000 1.013 282 K N 0.546 121.028 120.400 0.137 0.000 2.374 282 K HA 0.442 4.750 4.320 -0.020 0.000 0.202 282 K C 0.456 177.139 176.600 0.138 0.000 1.040 282 K CA -0.088 56.250 56.287 0.085 0.000 1.085 282 K CB 1.065 33.607 32.500 0.070 0.000 0.873 282 K HN 0.510 nan 8.250 nan 0.000 0.539 283 A N 1.519 124.438 122.820 0.166 0.000 2.498 283 A HA 0.766 5.074 4.320 -0.020 0.000 0.298 283 A C -1.466 176.286 177.584 0.280 0.000 1.075 283 A CA -0.719 51.441 52.037 0.205 0.000 0.714 283 A CB 1.566 20.657 19.000 0.152 0.000 1.299 283 A HN 0.212 nan 8.150 nan 0.000 0.407 284 I N 0.488 121.185 120.570 0.211 0.000 2.752 284 I HA 0.651 4.809 4.170 -0.020 0.000 0.295 284 I C -1.898 174.183 176.117 -0.059 0.000 1.219 284 I CA -0.484 60.936 61.300 0.201 0.000 1.030 284 I CB 2.032 40.228 38.000 0.326 0.000 1.259 284 I HN 0.859 nan 8.210 nan 0.000 0.423 285 H N 4.762 123.797 119.070 -0.058 0.000 2.679 285 H HA 0.556 5.100 4.556 -0.020 0.000 0.360 285 H C -0.951 174.316 175.328 -0.102 0.000 1.105 285 H CA -0.374 55.642 56.048 -0.054 0.000 1.196 285 H CB 2.389 32.116 29.762 -0.059 0.000 1.636 285 H HN 0.282 nan 8.280 nan 0.000 0.531 286 V N 3.921 123.859 119.914 0.040 0.000 2.567 286 V HA 0.412 4.521 4.120 -0.020 0.000 0.289 286 V C -0.327 175.777 176.094 0.017 0.000 1.049 286 V CA -0.504 61.795 62.300 -0.002 0.000 0.969 286 V CB 1.594 33.416 31.823 -0.001 0.000 0.995 286 V HN 0.505 nan 8.190 nan 0.000 0.471 287 V N 3.015 122.921 119.914 -0.014 0.000 2.789 287 V HA 0.919 5.027 4.120 -0.020 0.000 0.311 287 V C -0.136 175.942 176.094 -0.026 0.000 1.073 287 V CA -0.526 61.764 62.300 -0.015 0.000 0.921 287 V CB 1.804 33.608 31.823 -0.031 0.000 1.009 287 V HN 1.042 nan 8.190 nan 0.000 0.426 288 A N 3.246 126.051 122.820 -0.024 0.000 2.486 288 A HA 0.877 5.185 4.320 -0.020 0.000 0.300 288 A C -1.309 176.256 177.584 -0.032 0.000 1.048 288 A CA -0.572 51.446 52.037 -0.032 0.000 0.696 288 A CB 2.082 21.065 19.000 -0.029 0.000 1.278 288 A HN 0.705 nan 8.150 nan 0.000 0.405 289 V N 2.912 122.802 119.914 -0.040 0.000 2.347 289 V HA 0.462 4.570 4.120 -0.020 0.000 0.280 289 V C 0.903 176.975 176.094 -0.036 0.000 1.021 289 V CA -0.003 62.275 62.300 -0.036 0.000 0.847 289 V CB 1.146 32.945 31.823 -0.041 0.000 0.990 289 V HN 1.128 nan 8.190 nan 0.000 0.444 290 T N 1.150 115.687 114.554 -0.027 0.000 2.701 290 T HA 0.114 4.452 4.350 -0.020 0.000 0.303 290 T C 1.028 175.714 174.700 -0.023 0.000 1.030 290 T CA -0.069 62.017 62.100 -0.024 0.000 1.010 290 T CB 0.913 69.771 68.868 -0.017 0.000 1.007 290 T HN 0.606 nan 8.240 nan 0.000 0.532 291 E N 0.456 120.645 120.200 -0.019 0.000 2.338 291 E HA -0.119 4.219 4.350 -0.020 0.000 0.197 291 E C 1.487 178.081 176.600 -0.010 0.000 1.007 291 E CA 1.120 57.511 56.400 -0.015 0.000 0.849 291 E CB -0.326 29.369 29.700 -0.009 0.000 0.774 291 E HN 0.792 nan 8.360 nan 0.000 0.506 292 D N 0.249 120.643 120.400 -0.010 0.000 2.336 292 D HA -0.081 4.547 4.640 -0.020 0.000 0.228 292 D C 0.006 176.300 176.300 -0.010 0.000 1.120 292 D CA -0.105 53.890 54.000 -0.007 0.000 0.839 292 D CB 0.050 40.846 40.800 -0.006 0.000 0.932 292 D HN 0.071 nan 8.370 nan 0.000 0.509 293 L N 0.930 122.144 121.223 -0.014 0.000 3.548 293 L HA -0.173 4.156 4.340 -0.020 0.000 0.443 293 L C -0.181 176.679 176.870 -0.017 0.000 1.286 293 L CA 0.750 55.580 54.840 -0.018 0.000 0.863 293 L CB -2.361 39.688 42.059 -0.016 0.000 1.734 293 L HN 0.368 nan 8.230 nan 0.000 0.873 294 D N 0.006 120.395 120.400 -0.017 0.000 2.440 294 D HA 0.667 5.296 4.640 -0.020 0.000 0.258 294 D C -0.037 176.251 176.300 -0.020 0.000 1.092 294 D CA -0.498 53.492 54.000 -0.016 0.000 1.016 294 D CB 2.676 43.468 40.800 -0.013 0.000 1.141 294 D HN 0.245 nan 8.370 nan 0.000 0.552 295 I N 1.927 122.486 120.570 -0.019 0.000 2.512 295 I HA 0.322 4.480 4.170 -0.020 0.000 0.287 295 I C -1.482 174.626 176.117 -0.016 0.000 1.069 295 I CA -0.568 60.719 61.300 -0.021 0.000 1.056 295 I CB 1.565 39.550 38.000 -0.025 0.000 1.229 295 I HN 0.074 nan 8.210 nan 0.000 0.429 296 V N 6.803 126.710 119.914 -0.012 0.000 2.914 296 V HA 0.898 5.006 4.120 -0.020 0.000 0.314 296 V C -1.086 175.011 176.094 0.004 0.000 1.084 296 V CA 0.001 62.299 62.300 -0.003 0.000 0.963 296 V CB 2.410 34.231 31.823 -0.003 0.000 1.025 296 V HN 0.892 nan 8.190 nan 0.000 0.432 297 S N 5.811 121.524 115.700 0.022 0.000 2.583 297 S HA 0.636 5.094 4.470 -0.020 0.000 0.294 297 S C -1.466 173.187 174.600 0.087 0.000 1.121 297 S CA -1.085 57.144 58.200 0.048 0.000 0.910 297 S CB 1.489 64.719 63.200 0.051 0.000 1.102 297 S HN 0.796 nan 8.310 nan 0.000 0.451 298 R N 1.054 121.595 120.500 0.068 0.000 2.589 298 R HA 0.880 5.209 4.340 -0.020 0.000 0.293 298 R C 0.329 176.613 176.300 -0.027 0.000 0.963 298 R CA -0.371 55.754 56.100 0.042 0.000 0.905 298 R CB 1.840 32.148 30.300 0.013 0.000 1.144 298 R HN 0.996 nan 8.270 nan 0.000 0.459 299 G N 0.654 109.349 108.800 -0.176 0.000 2.733 299 G HA2 0.672 4.620 3.960 -0.020 0.000 0.288 299 G HA3 0.672 4.620 3.960 -0.020 0.000 0.288 299 G C -1.410 173.313 174.900 -0.295 0.000 1.373 299 G CA -0.516 44.256 45.100 -0.548 0.000 0.895 299 G HN 0.370 nan 8.290 nan 0.000 0.479 300 R N -0.913 119.460 120.500 -0.212 0.000 2.626 300 R HA 0.653 4.981 4.340 -0.020 0.000 0.274 300 R C -1.152 175.176 176.300 0.046 0.000 1.031 300 R CA -0.327 55.733 56.100 -0.065 0.000 0.898 300 R CB 1.696 32.011 30.300 0.025 0.000 1.222 300 R HN 0.580 nan 8.270 nan 0.000 0.455 301 T N 3.846 118.381 114.554 -0.031 0.000 2.855 301 T HA 0.596 4.934 4.350 -0.020 0.000 0.281 301 T C -1.060 173.608 174.700 -0.053 0.000 1.007 301 T CA -0.188 61.951 62.100 0.064 0.000 1.009 301 T CB 0.495 69.370 68.868 0.011 0.000 0.983 301 T HN 0.280 nan 8.240 nan 0.000 0.455 302 F N 2.981 122.865 119.950 -0.110 0.000 2.522 302 F HA 0.420 4.936 4.527 -0.019 0.000 0.324 302 F C -1.505 174.161 175.800 -0.223 0.000 1.077 302 F CA -2.513 55.357 58.000 -0.218 0.000 0.944 302 F CB 1.627 40.366 39.000 -0.436 0.000 1.175 302 F HN 0.330 nan 8.300 nan 0.000 0.468 303 P HA -0.002 nan 4.420 nan 0.000 0.258 303 P C -0.991 176.390 177.300 0.136 0.000 1.319 303 P CA 0.891 64.030 63.100 0.065 0.000 0.785 303 P CB -0.505 31.265 31.700 0.117 0.000 1.252 304 H N -4.842 114.330 119.070 0.171 0.000 2.917 304 H HA 0.567 5.111 4.556 -0.020 0.000 0.299 304 H C -0.126 175.278 175.328 0.126 0.000 1.418 304 H CA -0.985 55.139 56.048 0.127 0.000 1.138 304 H CB -0.075 29.753 29.762 0.110 0.000 1.830 304 H HN -0.087 nan 8.280 nan 0.000 0.514 305 G N 0.043 108.965 108.800 0.204 0.000 2.614 305 G HA2 0.417 4.365 3.960 -0.020 0.000 0.239 305 G HA3 0.417 4.365 3.960 -0.020 0.000 0.239 305 G C -0.376 174.604 174.900 0.134 0.000 1.240 305 G CA -0.538 44.639 45.100 0.129 0.000 0.842 305 G HN 0.630 nan 8.290 nan 0.000 0.584 306 I N 0.787 121.361 120.570 0.006 0.000 2.377 306 I HA 0.306 4.464 4.170 -0.020 0.000 0.293 306 I C 0.607 176.755 176.117 0.051 0.000 0.987 306 I CA -0.588 60.680 61.300 -0.053 0.000 1.185 306 I CB 1.918 39.829 38.000 -0.148 0.000 1.341 306 I HN 0.518 nan 8.210 nan 0.000 0.455 307 S N 4.793 120.511 115.700 0.031 0.000 2.578 307 S HA 0.307 4.765 4.470 -0.020 0.000 0.283 307 S C 0.898 175.439 174.600 -0.099 0.000 1.195 307 S CA -0.782 57.416 58.200 -0.004 0.000 1.050 307 S CB 1.906 65.079 63.200 -0.045 0.000 1.012 307 S HN 0.782 nan 8.310 nan 0.000 0.511 308 K N 1.179 121.297 120.400 -0.471 0.000 2.107 308 K HA -0.257 4.051 4.320 -0.020 0.000 0.211 308 K C 1.487 177.971 176.600 -0.192 0.000 1.049 308 K CA 2.268 58.105 56.287 -0.751 0.000 0.927 308 K CB -0.271 31.676 32.500 -0.921 0.000 0.714 308 K HN 0.765 nan 8.250 nan 0.000 0.452 309 E N -0.431 119.649 120.200 -0.200 0.000 2.031 309 E HA -0.128 4.210 4.350 -0.020 0.000 0.193 309 E C 1.987 178.579 176.600 -0.012 0.000 0.994 309 E CA 2.025 58.340 56.400 -0.142 0.000 0.800 309 E CB -0.335 29.278 29.700 -0.144 0.000 0.752 309 E HN 0.325 nan 8.360 nan 0.000 0.447 310 T N 0.652 115.198 114.554 -0.013 0.000 2.746 310 T HA -0.172 4.166 4.350 -0.020 0.000 0.267 310 T C 1.938 176.676 174.700 0.062 0.000 1.039 310 T CA 1.288 63.391 62.100 0.005 0.000 1.142 310 T CB -0.463 68.361 68.868 -0.074 0.000 0.866 310 T HN 0.281 nan 8.240 nan 0.000 0.444 311 A N 0.689 123.576 122.820 0.112 0.000 1.873 311 A HA -0.160 4.148 4.320 -0.020 0.000 0.218 311 A C 2.071 179.839 177.584 0.306 0.000 1.193 311 A CA 1.680 53.876 52.037 0.265 0.000 0.629 311 A CB -1.297 17.969 19.000 0.443 0.000 0.826 311 A HN 0.590 nan 8.150 nan 0.000 0.447 312 Y N 1.078 121.437 120.300 0.098 0.000 2.165 312 Y HA -0.276 4.262 4.550 -0.020 0.000 0.286 312 Y C 3.239 179.247 175.900 0.179 0.000 1.155 312 Y CA 1.956 60.118 58.100 0.102 0.000 1.164 312 Y CB -0.169 38.181 38.460 -0.184 0.000 0.978 312 Y HN 0.566 nan 8.280 nan 0.000 0.513 313 S N -0.154 115.708 115.700 0.269 0.000 2.343 313 S HA -0.271 4.188 4.470 -0.020 0.000 0.219 313 S C 1.933 176.654 174.600 0.202 0.000 1.033 313 S CA 1.584 59.906 58.200 0.204 0.000 1.014 313 S CB -0.591 62.691 63.200 0.137 0.000 0.915 313 S HN 0.436 nan 8.310 nan 0.000 0.435 314 E N 1.992 122.308 120.200 0.194 0.000 2.077 314 E HA -0.111 4.227 4.350 -0.020 0.000 0.193 314 E C 2.295 179.002 176.600 0.178 0.000 0.989 314 E CA 1.644 58.168 56.400 0.207 0.000 0.800 314 E CB -0.629 29.218 29.700 0.244 0.000 0.746 314 E HN 0.766 nan 8.360 nan 0.000 0.452 315 S N -0.663 115.148 115.700 0.184 0.000 2.407 315 S HA -0.198 4.260 4.470 -0.020 0.000 0.235 315 S C 2.024 176.684 174.600 0.100 0.000 1.036 315 S CA 1.481 59.764 58.200 0.137 0.000 1.013 315 S CB -0.767 62.524 63.200 0.152 0.000 0.820 315 S HN 0.142 nan 8.310 nan 0.000 0.476 316 V N 1.891 121.885 119.914 0.133 0.000 2.667 316 V HA -0.061 4.047 4.120 -0.020 0.000 0.252 316 V C 2.613 178.747 176.094 0.068 0.000 1.065 316 V CA 1.603 63.953 62.300 0.084 0.000 1.083 316 V CB -0.679 31.222 31.823 0.130 0.000 0.692 316 V HN 0.498 nan 8.190 nan 0.000 0.468 317 K N 0.332 120.785 120.400 0.088 0.000 2.025 317 K HA -0.032 4.276 4.320 -0.020 0.000 0.207 317 K C 2.163 178.793 176.600 0.051 0.000 1.049 317 K CA 1.246 57.576 56.287 0.071 0.000 0.933 317 K CB -0.346 32.206 32.500 0.088 0.000 0.714 317 K HN 0.339 nan 8.250 nan 0.000 0.438 318 L N 1.018 122.274 121.223 0.055 0.000 2.012 318 L HA -0.205 4.123 4.340 -0.020 0.000 0.210 318 L C 2.500 179.382 176.870 0.019 0.000 1.073 318 L CA 0.613 55.472 54.840 0.033 0.000 0.748 318 L CB -0.580 41.498 42.059 0.031 0.000 0.891 318 L HN 0.165 nan 8.230 nan 0.000 0.431 319 L N -0.343 120.890 121.223 0.015 0.000 2.187 319 L HA -0.231 4.098 4.340 -0.020 0.000 0.213 319 L C 2.404 179.274 176.870 -0.000 0.000 1.100 319 L CA 1.734 56.572 54.840 -0.003 0.000 0.765 319 L CB -0.610 41.435 42.059 -0.024 0.000 0.904 319 L HN 0.299 nan 8.230 nan 0.000 0.437 320 Q N -0.734 119.072 119.800 0.009 0.000 2.061 320 Q HA -0.185 4.143 4.340 -0.020 0.000 0.195 320 Q C 2.227 178.233 176.000 0.010 0.000 0.967 320 Q CA 1.161 56.970 55.803 0.010 0.000 0.829 320 Q CB -0.196 28.552 28.738 0.017 0.000 0.900 320 Q HN 0.458 nan 8.270 nan 0.000 0.450 321 K N 0.893 121.302 120.400 0.014 0.000 2.127 321 K HA -0.235 4.073 4.320 -0.020 0.000 0.212 321 K C 1.966 178.571 176.600 0.008 0.000 1.050 321 K CA 1.436 57.730 56.287 0.011 0.000 0.929 321 K CB -0.180 32.327 32.500 0.012 0.000 0.715 321 K HN 0.158 nan 8.250 nan 0.000 0.457 322 I N 0.570 121.144 120.570 0.007 0.000 2.110 322 I HA -0.315 3.843 4.170 -0.020 0.000 0.236 322 I C 2.195 178.313 176.117 0.002 0.000 1.068 322 I CA 1.149 62.452 61.300 0.004 0.000 1.333 322 I CB -0.280 37.722 38.000 0.002 0.000 1.054 322 I HN 0.175 nan 8.210 nan 0.000 0.402 323 L N 0.501 121.724 121.223 -0.000 0.000 2.283 323 L HA -0.274 4.054 4.340 -0.020 0.000 0.217 323 L C 2.330 179.201 176.870 0.001 0.000 1.104 323 L CA 1.479 56.319 54.840 -0.001 0.000 0.772 323 L CB -0.516 41.542 42.059 -0.002 0.000 0.899 323 L HN 0.367 nan 8.230 nan 0.000 0.439 324 E N -0.548 119.654 120.200 0.003 0.000 2.038 324 E HA -0.119 4.219 4.350 -0.020 0.000 0.190 324 E C 1.729 178.331 176.600 0.003 0.000 0.967 324 E CA 0.454 56.857 56.400 0.004 0.000 0.816 324 E CB -0.145 29.558 29.700 0.006 0.000 0.784 324 E HN 0.438 nan 8.360 nan 0.000 0.456 325 E N 0.858 121.060 120.200 0.004 0.000 2.501 325 E HA -0.102 4.236 4.350 -0.020 0.000 0.203 325 E C 0.171 176.772 176.600 0.002 0.000 1.072 325 E CA 0.493 56.895 56.400 0.003 0.000 0.885 325 E CB 0.059 29.762 29.700 0.004 0.000 0.813 325 E HN 0.189 nan 8.360 nan 0.000 0.556 326 D N -1.228 119.173 120.400 0.001 0.000 2.732 326 D HA 0.069 4.697 4.640 -0.020 0.000 0.292 326 D C 0.314 176.614 176.300 -0.001 0.000 1.135 326 D CA -0.161 53.839 54.000 -0.000 0.000 1.071 326 D CB 1.393 42.192 40.800 -0.002 0.000 1.457 326 D HN 0.014 nan 8.370 nan 0.000 0.547 327 E N -0.287 119.912 120.200 -0.002 0.000 2.475 327 E HA 0.161 4.499 4.350 -0.020 0.000 0.205 327 E C 0.117 176.715 176.600 -0.003 0.000 0.822 327 E CA -0.409 55.990 56.400 -0.001 0.000 1.240 327 E CB 0.480 30.179 29.700 -0.001 0.000 1.222 327 E HN 0.031 nan 8.360 nan 0.000 0.581 328 R N 2.256 122.753 120.500 -0.004 0.000 2.862 328 R HA 0.104 4.432 4.340 -0.020 0.000 0.267 328 R C -0.078 176.218 176.300 -0.008 0.000 0.995 328 R CA 0.407 56.504 56.100 -0.006 0.000 1.140 328 R CB 0.160 30.455 30.300 -0.007 0.000 1.031 328 R HN 0.089 nan 8.270 nan 0.000 0.459 329 K N 1.054 121.449 120.400 -0.008 0.000 2.154 329 K HA 0.276 4.584 4.320 -0.020 0.000 0.264 329 K C 0.017 176.605 176.600 -0.019 0.000 1.008 329 K CA -0.218 56.062 56.287 -0.011 0.000 0.937 329 K CB 0.720 33.215 32.500 -0.008 0.000 1.002 329 K HN 0.356 nan 8.250 nan 0.000 0.469 330 I N 2.070 122.625 120.570 -0.026 0.000 2.428 330 I HA 0.220 4.379 4.170 -0.020 0.000 0.296 330 I C 1.340 177.423 176.117 -0.058 0.000 0.985 330 I CA -0.217 61.059 61.300 -0.040 0.000 1.260 330 I CB 1.634 39.608 38.000 -0.044 0.000 1.389 330 I HN 0.697 nan 8.210 nan 0.000 0.484 331 R N 4.440 124.899 120.500 -0.069 0.000 2.194 331 R HA 0.317 4.645 4.340 -0.020 0.000 0.194 331 R C 0.157 176.375 176.300 -0.135 0.000 0.985 331 R CA 0.112 56.158 56.100 -0.089 0.000 1.104 331 R CB 0.686 30.948 30.300 -0.064 0.000 1.092 331 R HN 0.559 nan 8.270 nan 0.000 0.555 332 R N 0.342 120.774 120.500 -0.113 0.000 2.686 332 R HA 0.441 4.769 4.340 -0.020 0.000 0.286 332 R C -1.449 174.790 176.300 -0.102 0.000 0.969 332 R CA -0.858 55.167 56.100 -0.125 0.000 0.898 332 R CB 2.290 32.536 30.300 -0.089 0.000 1.183 332 R HN 0.047 nan 8.270 nan 0.000 0.456 333 I N -0.034 120.474 120.570 -0.103 0.000 2.802 333 I HA 0.754 4.912 4.170 -0.020 0.000 0.298 333 I C -0.780 175.311 176.117 -0.042 0.000 1.176 333 I CA -0.158 61.103 61.300 -0.065 0.000 1.025 333 I CB 2.478 40.442 38.000 -0.060 0.000 1.243 333 I HN 0.773 nan 8.210 nan 0.000 0.424 334 G N 4.589 113.366 108.800 -0.039 0.000 2.489 334 G HA2 0.636 4.585 3.960 -0.020 0.000 0.305 334 G HA3 0.636 4.585 3.960 -0.020 0.000 0.305 334 G C -1.816 173.042 174.900 -0.070 0.000 1.311 334 G CA 0.007 45.084 45.100 -0.037 0.000 0.813 334 G HN 1.350 nan 8.290 nan 0.000 0.480 335 V N -2.614 117.230 119.914 -0.116 0.000 3.007 335 V HA 0.969 5.077 4.120 -0.020 0.000 0.311 335 V C -0.774 175.111 176.094 -0.349 0.000 1.120 335 V CA -1.191 60.958 62.300 -0.252 0.000 0.980 335 V CB 1.969 33.568 31.823 -0.373 0.000 1.033 335 V HN 1.099 nan 8.190 nan 0.000 0.429 336 R N 1.808 122.056 120.500 -0.421 0.000 2.673 336 R HA 0.778 5.106 4.340 -0.020 0.000 0.281 336 R C -2.163 173.922 176.300 -0.358 0.000 0.991 336 R CA -0.483 55.434 56.100 -0.304 0.000 0.896 336 R CB 2.017 32.240 30.300 -0.129 0.000 1.201 336 R HN 0.727 nan 8.270 nan 0.000 0.457 337 F N 1.898 121.914 119.950 0.111 0.000 2.520 337 F HA 0.570 5.085 4.527 -0.020 0.000 0.322 337 F C 0.240 176.085 175.800 0.075 0.000 1.103 337 F CA -0.285 57.797 58.000 0.137 0.000 0.926 337 F CB 2.310 41.394 39.000 0.140 0.000 1.154 337 F HN 0.675 nan 8.300 nan 0.000 0.453 338 S N 0.285 116.052 115.700 0.112 0.000 2.903 338 S HA 0.629 5.087 4.470 -0.020 0.000 0.314 338 S C -0.884 173.474 174.600 -0.402 0.000 1.177 338 S CA -1.305 56.647 58.200 -0.413 0.000 0.859 338 S CB 1.497 64.555 63.200 -0.236 0.000 1.265 338 S HN 0.567 nan 8.310 nan 0.000 0.584 339 K N 0.410 120.526 120.400 -0.474 0.000 3.419 339 K HA -0.129 4.179 4.320 -0.020 0.000 0.272 339 K C -1.146 175.402 176.600 -0.087 0.000 0.973 339 K CA 0.228 56.387 56.287 -0.214 0.000 0.749 339 K CB -1.942 30.525 32.500 -0.055 0.000 1.403 339 K HN 0.395 nan 8.250 nan 0.000 0.456 340 F N 0.799 120.769 119.950 0.032 0.000 2.506 340 F HA 0.178 4.693 4.527 -0.020 0.000 0.351 340 F C 1.648 177.457 175.800 0.016 0.000 1.136 340 F CA -0.814 57.195 58.000 0.015 0.000 1.298 340 F CB 0.216 39.219 39.000 0.005 0.000 1.145 340 F HN 0.029 nan 8.300 nan 0.000 0.593 341 I N 1.415 122.119 120.570 0.224 0.000 2.662 341 I HA 0.566 4.724 4.170 -0.020 0.000 0.291 341 I C 0.340 176.521 176.117 0.107 0.000 1.046 341 I CA 0.276 61.652 61.300 0.127 0.000 1.361 341 I CB 0.984 39.042 38.000 0.096 0.000 1.429 341 I HN 0.800 nan 8.210 nan 0.000 0.558 342 E N 0.000 120.247 120.200 0.079 0.000 2.725 342 E HA 0.000 4.338 4.350 -0.020 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440