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 2j6s_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 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 I N 5.006 125.633 120.570 0.095 0.000 2.465 2 I HA 0.770 4.941 4.170 0.002 0.000 0.291 2 I C -1.714 174.508 176.117 0.174 0.000 1.014 2 I CA -0.728 60.669 61.300 0.162 0.000 1.093 2 I CB 1.752 39.833 38.000 0.136 0.000 1.267 2 I HN 0.592 nan 8.210 nan 0.000 0.431 3 V N 7.863 127.912 119.914 0.225 0.000 2.555 3 V HA 0.462 4.583 4.120 0.002 0.000 0.302 3 V C -0.527 175.720 176.094 0.255 0.000 1.038 3 V CA -0.674 61.770 62.300 0.241 0.000 0.887 3 V CB 1.800 33.783 31.823 0.267 0.000 0.991 3 V HN 0.625 nan 8.190 nan 0.000 0.434 4 L N 5.050 126.415 121.223 0.237 0.000 2.343 4 L HA 0.643 4.985 4.340 0.002 0.000 0.278 4 L C -1.266 175.732 176.870 0.213 0.000 0.996 4 L CA -0.405 54.548 54.840 0.188 0.000 0.831 4 L CB 1.213 43.336 42.059 0.105 0.000 1.232 4 L HN 0.632 nan 8.230 nan 0.000 0.413 5 F N 5.916 125.882 119.950 0.027 0.000 2.420 5 F HA 0.674 5.203 4.527 0.003 0.000 0.342 5 F C -0.932 174.785 175.800 -0.139 0.000 1.113 5 F CA -0.522 57.401 58.000 -0.128 0.000 1.059 5 F CB 1.445 40.336 39.000 -0.182 0.000 1.128 5 F HN 0.127 nan 8.300 nan 0.000 0.475 6 V N 5.285 124.665 119.914 -0.891 0.000 2.495 6 V HA 0.377 4.498 4.120 0.002 0.000 0.298 6 V C -1.176 174.292 176.094 -1.044 0.000 1.031 6 V CA -0.681 61.214 62.300 -0.675 0.000 0.871 6 V CB 1.603 33.265 31.823 -0.267 0.000 0.988 6 V HN 0.679 nan 8.190 nan 0.000 0.432 7 D N 3.676 123.671 120.400 -0.674 0.000 2.686 7 D HA 0.420 5.061 4.640 0.002 0.000 0.249 7 D C -0.848 175.332 176.300 -0.201 0.000 1.260 7 D CA -0.465 53.163 54.000 -0.620 0.000 0.910 7 D CB 1.188 41.746 40.800 -0.404 0.000 1.323 7 D HN 0.159 nan 8.370 nan 0.000 0.561 8 F N 1.829 121.615 119.950 -0.273 0.000 2.504 8 F HA 0.197 4.726 4.527 0.002 0.000 0.369 8 F C 1.191 176.927 175.800 -0.107 0.000 1.082 8 F CA -0.878 57.015 58.000 -0.178 0.000 1.216 8 F CB -0.050 38.839 39.000 -0.185 0.000 1.108 8 F HN 0.120 nan 8.300 nan 0.000 0.554 9 D N 3.413 123.836 120.400 0.038 0.000 2.458 9 D HA -0.072 4.569 4.640 0.002 0.000 0.243 9 D C 0.698 176.813 176.300 -0.309 0.000 1.146 9 D CA 0.133 54.090 54.000 -0.072 0.000 0.877 9 D CB 0.004 40.728 40.800 -0.126 0.000 1.176 9 D HN 0.683 nan 8.370 nan 0.000 0.461 10 Y N 0.214 120.618 120.300 0.174 0.000 2.909 10 Y HA -0.374 4.177 4.550 0.002 0.000 0.221 10 Y C 0.942 176.909 175.900 0.112 0.000 1.093 10 Y CA -0.319 57.823 58.100 0.069 0.000 1.007 10 Y CB -2.513 35.956 38.460 0.015 0.000 1.142 10 Y HN 0.304 nan 8.280 nan 0.000 0.545 11 F N 1.064 120.970 119.950 -0.072 0.000 2.138 11 F HA -0.452 4.076 4.527 0.002 0.000 0.290 11 F C 2.281 178.105 175.800 0.040 0.000 1.133 11 F CA 2.533 60.536 58.000 0.006 0.000 1.280 11 F CB -1.097 37.959 39.000 0.093 0.000 0.924 11 F HN 0.320 nan 8.300 nan 0.000 0.528 12 Y N 0.115 120.159 120.300 -0.426 0.000 2.102 12 Y HA -0.248 4.304 4.550 0.002 0.000 0.280 12 Y C 2.642 178.163 175.900 -0.632 0.000 1.178 12 Y CA 1.121 58.627 58.100 -0.990 0.000 1.146 12 Y CB -1.871 36.104 38.460 -0.809 0.000 0.968 12 Y HN 0.249 nan 8.280 nan 0.000 0.504 13 A N -0.423 122.373 122.820 -0.039 0.000 1.873 13 A HA -0.227 4.094 4.320 0.002 0.000 0.215 13 A C 2.292 179.977 177.584 0.169 0.000 1.186 13 A CA 1.586 53.668 52.037 0.075 0.000 0.616 13 A CB -0.876 18.206 19.000 0.137 0.000 0.823 13 A HN 0.509 nan 8.150 nan 0.000 0.442 14 Q N -0.193 119.769 119.800 0.270 0.000 2.181 14 Q HA -0.137 4.204 4.340 0.002 0.000 0.205 14 Q C 1.937 177.935 176.000 -0.004 0.000 0.980 14 Q CA 1.795 57.682 55.803 0.141 0.000 0.862 14 Q CB -0.191 28.324 28.738 -0.372 0.000 0.905 14 Q HN 0.454 nan 8.270 nan 0.000 0.429 15 V N 1.139 120.966 119.914 -0.144 0.000 2.358 15 V HA -0.211 3.910 4.120 0.002 0.000 0.246 15 V C 2.162 178.253 176.094 -0.005 0.000 1.047 15 V CA 1.753 63.977 62.300 -0.126 0.000 1.035 15 V CB -0.474 31.201 31.823 -0.247 0.000 0.658 15 V HN 0.338 nan 8.190 nan 0.000 0.452 16 E N 0.135 120.343 120.200 0.014 0.000 2.160 16 E HA -0.234 4.117 4.350 0.002 0.000 0.195 16 E C 2.177 178.810 176.600 0.055 0.000 0.991 16 E CA 1.200 57.641 56.400 0.068 0.000 0.810 16 E CB -0.170 29.574 29.700 0.073 0.000 0.742 16 E HN 0.701 nan 8.360 nan 0.000 0.466 17 E N 0.190 120.428 120.200 0.063 0.000 2.106 17 E HA -0.097 4.254 4.350 0.002 0.000 0.192 17 E C 2.219 178.850 176.600 0.051 0.000 0.984 17 E CA 0.696 57.138 56.400 0.070 0.000 0.806 17 E CB 0.115 29.887 29.700 0.119 0.000 0.750 17 E HN 0.009 nan 8.360 nan 0.000 0.458 18 V N 1.095 121.032 119.914 0.039 0.000 2.295 18 V HA -0.237 3.884 4.120 0.002 0.000 0.246 18 V C 1.937 178.045 176.094 0.023 0.000 1.049 18 V CA 1.352 63.666 62.300 0.023 0.000 1.024 18 V CB -0.243 31.584 31.823 0.007 0.000 0.648 18 V HN 0.236 nan 8.190 nan 0.000 0.447 19 L N 0.550 121.788 121.223 0.026 0.000 2.622 19 L HA 0.100 4.441 4.340 0.002 0.000 0.233 19 L C 0.741 177.626 176.870 0.025 0.000 1.156 19 L CA 1.155 56.009 54.840 0.024 0.000 0.866 19 L CB -1.020 41.056 42.059 0.027 0.000 0.980 19 L HN 0.593 nan 8.230 nan 0.000 0.448 20 N N -1.296 117.421 118.700 0.029 0.000 3.211 20 N HA 0.068 4.810 4.740 0.002 0.000 0.183 20 N C -2.288 173.240 175.510 0.030 0.000 1.447 20 N CA -0.629 52.438 53.050 0.028 0.000 0.840 20 N CB 0.618 39.123 38.487 0.030 0.000 1.611 20 N HN -0.259 nan 8.380 nan 0.000 0.610 21 P HA -0.149 nan 4.420 nan 0.000 0.231 21 P C 1.032 178.348 177.300 0.028 0.000 1.154 21 P CA 0.917 64.035 63.100 0.031 0.000 0.762 21 P CB 0.101 31.817 31.700 0.026 0.000 0.790 22 S N -0.673 115.042 115.700 0.025 0.000 2.447 22 S HA -0.078 4.393 4.470 0.002 0.000 0.233 22 S C 1.957 176.571 174.600 0.023 0.000 1.006 22 S CA 0.479 58.693 58.200 0.022 0.000 0.957 22 S CB -1.338 61.874 63.200 0.021 0.000 0.773 22 S HN 0.120 nan 8.310 nan 0.000 0.507 23 L N 0.517 121.756 121.223 0.026 0.000 2.156 23 L HA 0.073 4.414 4.340 0.002 0.000 0.208 23 L C 1.128 178.010 176.870 0.020 0.000 1.095 23 L CA 0.666 55.519 54.840 0.022 0.000 0.770 23 L CB -0.527 41.548 42.059 0.027 0.000 0.914 23 L HN 0.228 nan 8.230 nan 0.000 0.439 24 K N 0.423 120.841 120.400 0.031 0.000 2.550 24 K HA 0.034 4.355 4.320 0.002 0.000 0.280 24 K C 1.077 177.690 176.600 0.022 0.000 0.987 24 K CA 0.746 57.054 56.287 0.035 0.000 1.048 24 K CB 0.206 32.733 32.500 0.045 0.000 0.879 24 K HN 0.340 nan 8.250 nan 0.000 0.491 25 G N 2.606 111.414 108.800 0.014 0.000 2.358 25 G HA2 -0.270 3.691 3.960 0.002 0.000 0.224 25 G HA3 -0.270 3.691 3.960 0.002 0.000 0.224 25 G C -0.119 174.786 174.900 0.010 0.000 1.073 25 G CA -0.175 44.932 45.100 0.013 0.000 0.635 25 G HN 0.526 nan 8.290 nan 0.000 0.509 26 K N 1.509 121.912 120.400 0.004 0.000 2.098 26 K HA 0.504 4.825 4.320 0.002 0.000 0.257 26 K C -2.705 173.882 176.600 -0.022 0.000 0.999 26 K CA -1.841 54.446 56.287 -0.000 0.000 0.924 26 K CB 1.083 33.583 32.500 -0.001 0.000 1.028 26 K HN 0.030 nan 8.250 nan 0.000 0.466 27 P HA 0.042 nan 4.420 nan 0.000 0.271 27 P C -1.095 176.131 177.300 -0.124 0.000 1.226 27 P CA -0.094 62.971 63.100 -0.059 0.000 0.765 27 P CB 0.575 32.253 31.700 -0.038 0.000 0.835 28 V N 5.441 125.270 119.914 -0.141 0.000 2.444 28 V HA 0.346 4.467 4.120 0.002 0.000 0.294 28 V C -0.124 175.862 176.094 -0.179 0.000 1.022 28 V CA -0.584 61.628 62.300 -0.147 0.000 0.850 28 V CB 2.216 33.991 31.823 -0.080 0.000 0.992 28 V HN 0.185 nan 8.190 nan 0.000 0.426 29 V N 5.321 125.091 119.914 -0.240 0.000 2.443 29 V HA 0.420 4.541 4.120 0.002 0.000 0.293 29 V C -0.176 175.875 176.094 -0.072 0.000 1.021 29 V CA -0.747 61.434 62.300 -0.199 0.000 0.848 29 V CB 1.813 33.428 31.823 -0.347 0.000 0.998 29 V HN 0.562 nan 8.190 nan 0.000 0.424 30 V N 4.133 124.038 119.914 -0.014 0.000 2.408 30 V HA 0.289 4.411 4.120 0.002 0.000 0.267 30 V C 0.269 176.377 176.094 0.024 0.000 1.047 30 V CA -0.084 62.249 62.300 0.055 0.000 0.937 30 V CB 0.855 32.737 31.823 0.099 0.000 0.999 30 V HN 1.029 nan 8.190 nan 0.000 0.472 31 C N 4.532 123.813 119.300 -0.031 0.000 2.399 31 C HA 0.718 5.180 4.460 0.002 0.000 0.348 31 C C 0.245 175.055 174.990 -0.299 0.000 1.183 31 C CA -0.815 58.042 59.018 -0.267 0.000 2.023 31 C CB 1.567 28.904 27.740 -0.672 0.000 2.361 31 C HN 0.585 nan 8.230 nan 0.000 0.521 32 V N 2.134 121.847 119.914 -0.336 0.000 2.305 32 V HA 0.279 4.400 4.120 0.002 0.000 0.275 32 V C -0.749 175.203 176.094 -0.237 0.000 1.020 32 V CA -0.106 62.096 62.300 -0.163 0.000 0.811 32 V CB -0.319 31.482 31.823 -0.037 0.000 1.031 32 V HN 0.693 nan 8.190 nan 0.000 0.439 33 F N 2.771 122.729 119.950 0.013 0.000 2.471 33 F HA 0.179 4.707 4.527 0.002 0.000 0.365 33 F C 1.817 177.590 175.800 -0.045 0.000 1.095 33 F CA 0.100 58.080 58.000 -0.032 0.000 1.174 33 F CB 1.275 40.259 39.000 -0.027 0.000 1.105 33 F HN 0.577 nan 8.300 nan 0.000 0.535 34 S N 1.794 117.524 115.700 0.050 0.000 2.522 34 S HA 0.124 4.595 4.470 0.002 0.000 0.227 34 S C 1.718 176.324 174.600 0.011 0.000 0.986 34 S CA 0.267 58.470 58.200 0.005 0.000 0.929 34 S CB -0.463 62.696 63.200 -0.067 0.000 0.769 34 S HN 1.216 nan 8.310 nan 0.000 0.529 35 G N 1.847 110.654 108.800 0.012 0.000 2.179 35 G HA2 -0.306 3.656 3.960 0.002 0.000 0.257 35 G HA3 -0.306 3.656 3.960 0.002 0.000 0.257 35 G C 0.851 175.745 174.900 -0.009 0.000 1.010 35 G CA 0.532 45.637 45.100 0.008 0.000 0.736 35 G HN 0.583 nan 8.290 nan 0.000 0.513 36 R N -0.983 119.458 120.500 -0.098 0.000 2.156 36 R HA 0.366 4.708 4.340 0.002 0.000 0.207 36 R C 0.582 176.960 176.300 0.131 0.000 1.040 36 R CA 1.390 57.486 56.100 -0.007 0.000 1.013 36 R CB 0.281 30.569 30.300 -0.020 0.000 0.931 36 R HN 0.971 nan 8.270 nan 0.000 0.465 37 F N -1.406 118.573 119.950 0.050 0.000 2.767 37 F HA 0.281 4.809 4.527 0.002 0.000 0.341 37 F C 0.385 176.211 175.800 0.043 0.000 1.192 37 F CA -1.491 56.531 58.000 0.036 0.000 1.127 37 F CB 0.631 39.646 39.000 0.025 0.000 1.388 37 F HN -0.083 nan 8.300 nan 0.000 0.574 38 E N 1.141 121.447 120.200 0.176 0.000 3.663 38 E HA -0.375 3.976 4.350 0.002 0.000 0.457 38 E C 0.188 176.831 176.600 0.072 0.000 1.577 38 E CA 2.704 59.167 56.400 0.104 0.000 1.373 38 E CB -0.617 29.169 29.700 0.143 0.000 1.259 38 E HN 0.887 nan 8.360 nan 0.000 0.343 39 D N 0.530 121.011 120.400 0.135 0.000 2.395 39 D HA 0.090 4.731 4.640 0.002 0.000 0.226 39 D C -0.343 175.951 176.300 -0.010 0.000 1.146 39 D CA 0.659 54.748 54.000 0.149 0.000 0.830 39 D CB 0.048 40.917 40.800 0.116 0.000 0.958 39 D HN 0.252 nan 8.370 nan 0.000 0.501 40 S N -0.148 115.305 115.700 -0.411 0.000 2.562 40 S HA 0.519 4.991 4.470 0.002 0.000 0.281 40 S C 0.741 175.154 174.600 -0.312 0.000 1.333 40 S CA 0.134 57.841 58.200 -0.821 0.000 1.052 40 S CB 1.821 63.978 63.200 -1.739 0.000 0.884 40 S HN 0.341 nan 8.310 nan 0.000 0.506 41 G N 0.679 109.341 108.800 -0.230 0.000 2.346 41 G HA2 0.539 4.500 3.960 0.002 0.000 0.294 41 G HA3 0.539 4.500 3.960 0.002 0.000 0.294 41 G C -0.811 174.015 174.900 -0.123 0.000 1.294 41 G CA -0.339 44.666 45.100 -0.158 0.000 0.962 41 G HN 1.632 nan 8.290 nan 0.000 0.508 42 A N -1.460 121.287 122.820 -0.121 0.000 2.437 42 A HA 0.915 5.236 4.320 0.002 0.000 0.292 42 A C -0.413 177.112 177.584 -0.099 0.000 1.173 42 A CA -0.332 51.657 52.037 -0.081 0.000 0.785 42 A CB 1.715 20.689 19.000 -0.044 0.000 1.351 42 A HN 1.806 nan 8.150 nan 0.000 0.431 43 V N 1.213 121.094 119.914 -0.055 0.000 2.432 43 V HA 0.435 4.556 4.120 0.002 0.000 0.275 43 V C 1.320 177.395 176.094 -0.032 0.000 1.043 43 V CA 0.503 62.776 62.300 -0.045 0.000 0.925 43 V CB 0.846 32.656 31.823 -0.022 0.000 0.985 43 V HN 1.161 nan 8.190 nan 0.000 0.466 44 A N 4.011 126.827 122.820 -0.008 0.000 1.930 44 A HA 0.263 4.584 4.320 0.002 0.000 0.215 44 A C 1.045 178.595 177.584 -0.056 0.000 1.176 44 A CA 1.543 53.592 52.037 0.020 0.000 0.632 44 A CB 0.175 19.278 19.000 0.171 0.000 0.819 44 A HN 0.843 nan 8.150 nan 0.000 0.445 45 T N -3.910 110.615 114.554 -0.048 0.000 2.726 45 T HA 0.511 4.862 4.350 0.002 0.000 0.314 45 T C -1.763 172.891 174.700 -0.075 0.000 1.836 45 T CA 0.140 62.188 62.100 -0.088 0.000 0.999 45 T CB 0.547 69.332 68.868 -0.137 0.000 1.800 45 T HN 1.431 nan 8.240 nan 0.000 0.507 46 A N 1.990 124.743 122.820 -0.111 0.000 2.594 46 A HA 0.820 5.141 4.320 0.002 0.000 0.291 46 A C -0.643 176.809 177.584 -0.220 0.000 1.105 46 A CA -0.709 51.245 52.037 -0.138 0.000 0.694 46 A CB 1.303 20.219 19.000 -0.140 0.000 1.291 46 A HN 1.115 nan 8.150 nan 0.000 0.410 47 N N -0.512 118.020 118.700 -0.280 0.000 2.381 47 N HA 0.225 4.967 4.740 0.002 0.000 0.254 47 N C 0.227 175.481 175.510 -0.426 0.000 1.264 47 N CA -0.010 52.713 53.050 -0.546 0.000 0.942 47 N CB -0.126 38.009 38.487 -0.587 0.000 1.190 47 N HN 0.567 nan 8.380 nan 0.000 0.495 48 Y N -0.895 119.141 120.300 -0.440 0.000 2.333 48 Y HA -0.129 4.422 4.550 0.002 0.000 0.290 48 Y C 1.838 177.621 175.900 -0.195 0.000 1.144 48 Y CA 1.318 59.275 58.100 -0.239 0.000 1.228 48 Y CB -0.181 38.169 38.460 -0.183 0.000 0.985 48 Y HN 0.570 nan 8.280 nan 0.000 0.542 49 E N 0.081 120.249 120.200 -0.053 0.000 2.058 49 E HA -0.219 4.132 4.350 0.002 0.000 0.194 49 E C 2.376 178.991 176.600 0.024 0.000 0.997 49 E CA 1.515 57.904 56.400 -0.019 0.000 0.801 49 E CB -0.613 29.082 29.700 -0.008 0.000 0.746 49 E HN 0.415 nan 8.360 nan 0.000 0.450 50 A N 0.341 123.157 122.820 -0.007 0.000 1.970 50 A HA -0.063 4.258 4.320 0.002 0.000 0.216 50 A C 2.108 179.710 177.584 0.031 0.000 1.170 50 A CA 1.211 53.287 52.037 0.065 0.000 0.645 50 A CB -0.318 18.655 19.000 -0.045 0.000 0.816 50 A HN 0.093 nan 8.150 nan 0.000 0.447 51 R N 0.105 120.544 120.500 -0.101 0.000 2.148 51 R HA -0.048 4.293 4.340 0.002 0.000 0.227 51 R C 1.559 177.777 176.300 -0.136 0.000 1.103 51 R CA 1.264 57.282 56.100 -0.137 0.000 0.983 51 R CB -0.165 29.969 30.300 -0.277 0.000 0.874 51 R HN 0.439 nan 8.270 nan 0.000 0.451 52 K N -0.632 119.628 120.400 -0.234 0.000 2.442 52 K HA -0.104 4.217 4.320 0.002 0.000 0.198 52 K C 0.405 176.682 176.600 -0.539 0.000 1.042 52 K CA 0.846 56.889 56.287 -0.406 0.000 0.958 52 K CB 0.165 32.315 32.500 -0.584 0.000 0.766 52 K HN 0.215 nan 8.250 nan 0.000 0.474 53 F N -0.847 119.095 119.950 -0.014 0.000 2.654 53 F HA 0.225 4.754 4.527 0.002 0.000 0.303 53 F C 1.323 177.118 175.800 -0.008 0.000 1.099 53 F CA -0.105 57.891 58.000 -0.007 0.000 1.270 53 F CB 1.318 40.315 39.000 -0.005 0.000 1.024 53 F HN 0.085 nan 8.300 nan 0.000 0.548 54 G N 0.021 108.869 108.800 0.080 0.000 2.213 54 G HA2 -0.268 3.693 3.960 0.002 0.000 0.236 54 G HA3 -0.268 3.693 3.960 0.002 0.000 0.236 54 G C 0.116 175.039 174.900 0.039 0.000 0.991 54 G CA -0.092 45.039 45.100 0.051 0.000 0.629 54 G HN 0.063 nan 8.290 nan 0.000 0.517 55 V N 3.369 123.318 119.914 0.058 0.000 2.403 55 V HA 0.474 4.595 4.120 0.002 0.000 0.265 55 V C 0.726 176.804 176.094 -0.025 0.000 1.034 55 V CA 1.204 63.522 62.300 0.031 0.000 1.036 55 V CB 0.305 32.156 31.823 0.047 0.000 1.032 55 V HN 0.765 nan 8.190 nan 0.000 0.478 56 K N 3.974 124.356 120.400 -0.030 0.000 2.430 56 K HA 0.883 5.204 4.320 0.002 0.000 0.268 56 K C -0.447 176.122 176.600 -0.052 0.000 1.043 56 K CA -0.955 55.294 56.287 -0.063 0.000 0.899 56 K CB 1.789 34.247 32.500 -0.070 0.000 1.472 56 K HN 0.423 nan 8.250 nan 0.000 0.451 57 A N -0.020 122.759 122.820 -0.069 0.000 2.546 57 A HA 0.409 4.730 4.320 0.002 0.000 0.243 57 A C 1.210 178.770 177.584 -0.041 0.000 1.063 57 A CA 1.253 53.254 52.037 -0.060 0.000 0.757 57 A CB -1.245 17.708 19.000 -0.079 0.000 0.991 57 A HN 1.359 nan 8.150 nan 0.000 0.503 58 G N 1.441 110.221 108.800 -0.032 0.000 2.345 58 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 58 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 58 G C 0.557 175.449 174.900 -0.014 0.000 1.058 58 G CA 0.164 45.251 45.100 -0.022 0.000 0.632 58 G HN 1.984 nan 8.290 nan 0.000 0.508 59 I N 0.876 121.441 120.570 -0.009 0.000 2.779 59 I HA 0.583 4.754 4.170 0.002 0.000 0.285 59 I C -2.164 173.956 176.117 0.005 0.000 1.134 59 I CA -1.824 59.478 61.300 0.004 0.000 1.398 59 I CB 0.767 38.774 38.000 0.013 0.000 1.404 59 I HN -0.018 nan 8.210 nan 0.000 0.587 60 P HA 0.164 nan 4.420 nan 0.000 0.269 60 P C 0.690 178.001 177.300 0.018 0.000 1.209 60 P CA 0.019 63.128 63.100 0.015 0.000 0.776 60 P CB 0.691 32.417 31.700 0.044 0.000 0.876 61 I N 1.852 122.415 120.570 -0.012 0.000 2.208 61 I HA -0.238 3.933 4.170 0.002 0.000 0.245 61 I C 2.020 178.147 176.117 0.017 0.000 1.097 61 I CA 1.397 62.694 61.300 -0.006 0.000 1.363 61 I CB -0.422 37.522 38.000 -0.094 0.000 1.051 61 I HN 0.174 nan 8.210 nan 0.000 0.413 62 V N 0.571 120.507 119.914 0.038 0.000 2.469 62 V HA -0.243 3.878 4.120 0.002 0.000 0.251 62 V C 2.419 178.541 176.094 0.046 0.000 1.064 62 V CA 1.680 64.013 62.300 0.055 0.000 1.066 62 V CB -0.629 31.269 31.823 0.126 0.000 0.667 62 V HN 0.420 nan 8.190 nan 0.000 0.461 63 E N 0.020 120.252 120.200 0.053 0.000 2.216 63 E HA -0.037 4.314 4.350 0.002 0.000 0.192 63 E C 2.301 178.942 176.600 0.069 0.000 0.988 63 E CA 1.206 57.638 56.400 0.052 0.000 0.834 63 E CB -0.227 29.500 29.700 0.046 0.000 0.772 63 E HN 0.597 nan 8.360 nan 0.000 0.479 64 A N 1.520 124.397 122.820 0.096 0.000 1.897 64 A HA -0.119 4.203 4.320 0.002 0.000 0.215 64 A C 2.037 179.747 177.584 0.210 0.000 1.181 64 A CA 1.040 53.178 52.037 0.167 0.000 0.620 64 A CB -0.167 18.988 19.000 0.257 0.000 0.821 64 A HN 0.059 nan 8.150 nan 0.000 0.443 65 K N -0.043 120.425 120.400 0.113 0.000 2.148 65 K HA -0.072 4.249 4.320 0.002 0.000 0.204 65 K C 1.805 178.432 176.600 0.046 0.000 1.050 65 K CA 1.259 57.568 56.287 0.037 0.000 0.942 65 K CB -0.116 32.272 32.500 -0.187 0.000 0.724 65 K HN 0.373 nan 8.250 nan 0.000 0.446 66 K N 0.525 120.947 120.400 0.037 0.000 2.283 66 K HA -0.018 4.304 4.320 0.002 0.000 0.202 66 K C 1.881 178.495 176.600 0.023 0.000 1.048 66 K CA 0.794 57.095 56.287 0.024 0.000 0.948 66 K CB 0.115 32.628 32.500 0.022 0.000 0.742 66 K HN 0.138 nan 8.250 nan 0.000 0.458 67 I N -0.036 120.559 120.570 0.042 0.000 2.499 67 I HA -0.087 4.084 4.170 0.002 0.000 0.243 67 I C 0.721 176.827 176.117 -0.017 0.000 1.085 67 I CA 0.672 61.984 61.300 0.020 0.000 1.422 67 I CB 0.349 38.382 38.000 0.055 0.000 1.165 67 I HN -0.038 nan 8.210 nan 0.000 0.440 68 L N 2.809 124.060 121.223 0.046 0.000 2.709 68 L HA 0.261 4.602 4.340 0.002 0.000 0.236 68 L C -1.600 175.361 176.870 0.151 0.000 1.266 68 L CA -1.103 53.753 54.840 0.027 0.000 0.987 68 L CB 0.559 42.627 42.059 0.015 0.000 1.306 68 L HN -0.032 nan 8.230 nan 0.000 0.467 69 P HA -0.155 nan 4.420 nan 0.000 0.221 69 P C 0.486 177.876 177.300 0.149 0.000 1.145 69 P CA 1.347 64.512 63.100 0.108 0.000 0.795 69 P CB 0.266 31.987 31.700 0.035 0.000 0.775 70 N N -0.814 117.951 118.700 0.109 0.000 2.236 70 N HA 0.206 4.947 4.740 0.002 0.000 0.196 70 N C 0.699 176.268 175.510 0.098 0.000 1.114 70 N CA -0.335 52.771 53.050 0.093 0.000 0.859 70 N CB 0.102 38.608 38.487 0.033 0.000 0.982 70 N HN 0.097 nan 8.380 nan 0.000 0.493 71 A N 0.584 123.465 122.820 0.101 0.000 2.429 71 A HA 0.245 4.566 4.320 0.002 0.000 0.242 71 A C 0.241 177.772 177.584 -0.088 0.000 1.088 71 A CA -0.127 51.869 52.037 -0.069 0.000 0.784 71 A CB 0.342 19.191 19.000 -0.252 0.000 1.038 71 A HN 0.010 nan 8.150 nan 0.000 0.501 72 V N 1.490 121.305 119.914 -0.166 0.000 2.406 72 V HA 0.222 4.343 4.120 0.002 0.000 0.272 72 V C -1.006 174.974 176.094 -0.190 0.000 1.043 72 V CA 0.073 62.337 62.300 -0.061 0.000 0.915 72 V CB -0.169 31.642 31.823 -0.020 0.000 0.988 72 V HN 0.615 nan 8.190 nan 0.000 0.466 73 Y N 5.617 125.966 120.300 0.082 0.000 2.353 73 Y HA 0.623 5.174 4.550 0.002 0.000 0.340 73 Y C 0.096 176.096 175.900 0.167 0.000 0.972 73 Y CA -0.562 57.610 58.100 0.120 0.000 1.157 73 Y CB 1.070 39.627 38.460 0.162 0.000 1.157 73 Y HN 0.438 nan 8.280 nan 0.000 0.495 74 L N 6.480 127.848 121.223 0.243 0.000 2.334 74 L HA 0.578 4.919 4.340 0.002 0.000 0.276 74 L C -2.391 174.659 176.870 0.300 0.000 1.014 74 L CA -2.371 52.613 54.840 0.240 0.000 0.815 74 L CB 2.204 44.356 42.059 0.155 0.000 1.268 74 L HN 0.364 nan 8.230 nan 0.000 0.428 75 P HA 0.051 nan 4.420 nan 0.000 0.275 75 P C -0.662 176.781 177.300 0.239 0.000 1.227 75 P CA -0.544 62.795 63.100 0.397 0.000 0.781 75 P CB 1.103 33.025 31.700 0.370 0.000 0.906 76 M N 4.154 123.879 119.600 0.208 0.000 2.303 76 M HA 0.023 4.504 4.480 0.002 0.000 0.350 76 M C 0.230 176.571 176.300 0.068 0.000 1.518 76 M CA 0.576 56.014 55.300 0.228 0.000 1.070 76 M CB -0.088 32.645 32.600 0.222 0.000 1.910 76 M HN 0.245 nan 8.290 nan 0.000 0.458 77 R N 4.183 124.595 120.500 -0.146 0.000 3.050 77 R HA 0.100 4.441 4.340 0.002 0.000 0.275 77 R C 0.662 176.321 176.300 -1.068 0.000 1.373 77 R CA -0.363 55.433 56.100 -0.508 0.000 1.612 77 R CB 0.474 30.500 30.300 -0.457 0.000 1.218 77 R HN 0.690 nan 8.270 nan 0.000 0.621 78 K N 1.602 121.680 120.400 -0.537 0.000 2.089 78 K HA -0.240 4.081 4.320 0.002 0.000 0.210 78 K C 0.966 177.370 176.600 -0.327 0.000 1.048 78 K CA 1.971 58.028 56.287 -0.384 0.000 0.926 78 K CB 0.323 32.775 32.500 -0.080 0.000 0.714 78 K HN 0.291 nan 8.250 nan 0.000 0.448 79 E N -0.290 119.756 120.200 -0.257 0.000 2.085 79 E HA -0.152 4.199 4.350 0.002 0.000 0.194 79 E C 1.997 178.488 176.600 -0.182 0.000 0.994 79 E CA 1.501 57.813 56.400 -0.147 0.000 0.801 79 E CB -0.397 29.245 29.700 -0.096 0.000 0.743 79 E HN 0.122 nan 8.360 nan 0.000 0.453 80 V N 0.480 120.186 119.914 -0.347 0.000 2.270 80 V HA -0.258 3.863 4.120 0.002 0.000 0.245 80 V C 1.911 177.891 176.094 -0.190 0.000 1.043 80 V CA 1.802 63.931 62.300 -0.285 0.000 1.014 80 V CB -0.775 30.828 31.823 -0.367 0.000 0.645 80 V HN 0.238 nan 8.190 nan 0.000 0.447 81 Y N 0.523 120.733 120.300 -0.149 0.000 2.274 81 Y HA -0.197 4.354 4.550 0.002 0.000 0.290 81 Y C 2.568 178.583 175.900 0.192 0.000 1.145 81 Y CA 1.196 59.204 58.100 -0.154 0.000 1.203 81 Y CB -1.118 37.086 38.460 -0.427 0.000 0.984 81 Y HN 0.288 nan 8.280 nan 0.000 0.533 82 Q N 0.629 120.550 119.800 0.201 0.000 2.079 82 Q HA -0.169 4.173 4.340 0.002 0.000 0.200 82 Q C 2.038 178.152 176.000 0.189 0.000 0.974 82 Q CA 1.817 57.756 55.803 0.227 0.000 0.840 82 Q CB -0.234 28.578 28.738 0.124 0.000 0.898 82 Q HN 0.554 nan 8.270 nan 0.000 0.430 83 Q N -0.865 119.002 119.800 0.112 0.000 2.079 83 Q HA -0.100 4.241 4.340 0.002 0.000 0.200 83 Q C 2.132 178.207 176.000 0.126 0.000 0.974 83 Q CA 1.588 57.446 55.803 0.091 0.000 0.840 83 Q CB 0.021 28.783 28.738 0.041 0.000 0.898 83 Q HN 0.277 nan 8.270 nan 0.000 0.430 84 V N 0.932 120.945 119.914 0.164 0.000 2.343 84 V HA -0.286 3.835 4.120 0.002 0.000 0.247 84 V C 2.525 178.773 176.094 0.256 0.000 1.051 84 V CA 1.945 64.355 62.300 0.183 0.000 1.036 84 V CB -0.785 31.148 31.823 0.183 0.000 0.654 84 V HN 0.431 nan 8.190 nan 0.000 0.451 85 S N 0.170 116.133 115.700 0.439 0.000 2.359 85 S HA -0.266 4.205 4.470 0.002 0.000 0.222 85 S C 2.197 176.914 174.600 0.196 0.000 1.038 85 S CA 2.356 60.777 58.200 0.369 0.000 1.051 85 S CB -0.563 62.860 63.200 0.371 0.000 0.944 85 S HN 0.590 nan 8.310 nan 0.000 0.433 86 S N 2.012 117.807 115.700 0.159 0.000 2.368 86 S HA -0.156 4.315 4.470 0.002 0.000 0.226 86 S C 2.050 176.694 174.600 0.074 0.000 1.044 86 S CA 1.594 59.856 58.200 0.103 0.000 1.062 86 S CB -0.580 62.669 63.200 0.082 0.000 0.931 86 S HN 0.567 nan 8.310 nan 0.000 0.440 87 R N 0.624 121.162 120.500 0.063 0.000 2.096 87 R HA -0.075 4.267 4.340 0.002 0.000 0.240 87 R C 2.291 178.597 176.300 0.010 0.000 1.139 87 R CA 1.629 57.748 56.100 0.032 0.000 0.952 87 R CB -0.706 29.608 30.300 0.024 0.000 0.854 87 R HN 0.438 nan 8.270 nan 0.000 0.436 88 I N 0.504 121.063 120.570 -0.020 0.000 2.286 88 I HA -0.272 3.899 4.170 0.002 0.000 0.248 88 I C 2.372 178.484 176.117 -0.008 0.000 1.115 88 I CA 0.964 62.204 61.300 -0.101 0.000 1.392 88 I CB -0.264 37.508 38.000 -0.381 0.000 1.065 88 I HN 0.155 nan 8.210 nan 0.000 0.418 89 M N 0.419 120.060 119.600 0.068 0.000 2.117 89 M HA -0.159 4.322 4.480 0.002 0.000 0.262 89 M C 2.029 178.372 176.300 0.071 0.000 1.065 89 M CA 1.616 56.976 55.300 0.100 0.000 1.114 89 M CB -1.549 31.114 32.600 0.105 0.000 1.361 89 M HN 0.274 nan 8.290 nan 0.000 0.408 90 N N 0.866 119.597 118.700 0.052 0.000 2.104 90 N HA -0.132 4.609 4.740 0.002 0.000 0.190 90 N C 1.972 177.507 175.510 0.041 0.000 1.024 90 N CA 1.119 54.193 53.050 0.040 0.000 0.853 90 N CB -0.579 37.923 38.487 0.026 0.000 1.008 90 N HN 0.338 nan 8.380 nan 0.000 0.424 91 L N 0.938 122.186 121.223 0.042 0.000 2.013 91 L HA -0.181 4.160 4.340 0.002 0.000 0.212 91 L C 2.254 179.208 176.870 0.140 0.000 1.073 91 L CA 1.114 55.991 54.840 0.062 0.000 0.753 91 L CB -0.334 41.754 42.059 0.049 0.000 0.890 91 L HN 0.158 nan 8.230 nan 0.000 0.432 92 L N -1.189 120.124 121.223 0.151 0.000 2.083 92 L HA -0.224 4.117 4.340 0.002 0.000 0.209 92 L C 2.540 179.526 176.870 0.192 0.000 1.083 92 L CA 0.961 55.934 54.840 0.221 0.000 0.752 92 L CB -0.563 41.575 42.059 0.131 0.000 0.899 92 L HN 0.213 nan 8.230 nan 0.000 0.433 93 R N 0.321 120.885 120.500 0.108 0.000 2.355 93 R HA -0.162 4.179 4.340 0.002 0.000 0.219 93 R C 1.403 177.725 176.300 0.037 0.000 1.107 93 R CA 0.851 56.994 56.100 0.072 0.000 1.021 93 R CB -0.031 30.299 30.300 0.049 0.000 0.852 93 R HN 0.498 nan 8.270 nan 0.000 0.475 94 E N -1.676 118.526 120.200 0.003 0.000 2.472 94 E HA -0.049 4.302 4.350 0.002 0.000 0.196 94 E C 0.315 176.765 176.600 -0.250 0.000 1.033 94 E CA 0.235 56.553 56.400 -0.137 0.000 0.886 94 E CB 0.457 30.021 29.700 -0.225 0.000 0.944 94 E HN 0.387 nan 8.360 nan 0.000 0.492 95 Y N -0.499 119.810 120.300 0.016 0.000 2.444 95 Y HA 0.244 4.795 4.550 0.002 0.000 0.249 95 Y C 0.572 176.488 175.900 0.027 0.000 1.134 95 Y CA -0.120 57.991 58.100 0.019 0.000 1.261 95 Y CB 1.421 39.892 38.460 0.018 0.000 1.143 95 Y HN -0.190 nan 8.280 nan 0.000 0.523 96 S N -0.789 114.999 115.700 0.147 0.000 2.558 96 S HA 0.176 4.647 4.470 0.002 0.000 0.277 96 S C 0.058 174.703 174.600 0.076 0.000 1.143 96 S CA -0.696 57.569 58.200 0.108 0.000 0.865 96 S CB 0.926 64.201 63.200 0.125 0.000 1.102 96 S HN 0.186 nan 8.310 nan 0.000 0.454 97 E N 2.157 122.392 120.200 0.058 0.000 2.158 97 E HA 0.029 4.380 4.350 0.002 0.000 0.191 97 E C -0.164 176.468 176.600 0.053 0.000 0.982 97 E CA 0.725 57.152 56.400 0.045 0.000 0.823 97 E CB 0.009 29.731 29.700 0.035 0.000 0.766 97 E HN 0.459 nan 8.360 nan 0.000 0.468 98 K N 1.364 121.803 120.400 0.064 0.000 2.266 98 K HA 0.411 4.732 4.320 0.002 0.000 0.274 98 K C -0.318 176.337 176.600 0.092 0.000 1.090 98 K CA -0.110 56.219 56.287 0.070 0.000 0.925 98 K CB 1.212 33.752 32.500 0.065 0.000 1.225 98 K HN 0.012 nan 8.250 nan 0.000 0.458 99 I N 1.847 122.471 120.570 0.090 0.000 2.534 99 I HA 0.200 4.371 4.170 0.002 0.000 0.288 99 I C -1.354 174.830 176.117 0.113 0.000 1.077 99 I CA -0.539 60.827 61.300 0.109 0.000 1.051 99 I CB 1.673 39.731 38.000 0.096 0.000 1.234 99 I HN 0.608 nan 8.210 nan 0.000 0.425 100 E N 8.245 128.540 120.200 0.158 0.000 2.129 100 E HA 0.403 4.755 4.350 0.002 0.000 0.268 100 E C -1.207 175.504 176.600 0.184 0.000 0.900 100 E CA -0.695 55.806 56.400 0.168 0.000 0.755 100 E CB 1.328 31.142 29.700 0.190 0.000 1.117 100 E HN 0.621 nan 8.360 nan 0.000 0.410 101 I N 5.175 125.816 120.570 0.119 0.000 2.278 101 I HA 0.130 4.301 4.170 0.002 0.000 0.296 101 I C 1.131 177.301 176.117 0.088 0.000 1.121 101 I CA -0.117 61.229 61.300 0.077 0.000 1.267 101 I CB 1.039 39.071 38.000 0.054 0.000 1.447 101 I HN 0.693 nan 8.210 nan 0.000 0.509 102 A N 4.636 127.527 122.820 0.119 0.000 1.930 102 A HA -0.030 4.291 4.320 0.002 0.000 0.217 102 A C 1.267 178.882 177.584 0.052 0.000 1.175 102 A CA 1.581 53.701 52.037 0.139 0.000 0.627 102 A CB -0.067 19.093 19.000 0.266 0.000 0.815 102 A HN 0.683 nan 8.150 nan 0.000 0.443 103 S N -2.898 112.790 115.700 -0.020 0.000 2.880 103 S HA 0.460 4.931 4.470 0.002 0.000 0.308 103 S C 0.594 175.144 174.600 -0.083 0.000 1.195 103 S CA 0.105 58.281 58.200 -0.040 0.000 0.866 103 S CB 0.106 63.268 63.200 -0.063 0.000 1.254 103 S HN 0.365 nan 8.310 nan 0.000 0.571 104 I N 1.184 121.725 120.570 -0.049 0.000 3.083 104 I HA 0.009 4.180 4.170 0.002 0.000 0.273 104 I C 0.476 176.412 176.117 -0.302 0.000 1.297 104 I CA 1.762 63.053 61.300 -0.015 0.000 1.452 104 I CB -0.204 37.925 38.000 0.216 0.000 1.078 104 I HN 0.792 nan 8.210 nan 0.000 0.484 105 D N -0.983 119.076 120.400 -0.568 0.000 2.704 105 D HA 0.129 4.770 4.640 0.002 0.000 0.291 105 D C -0.102 175.303 176.300 -1.492 0.000 1.610 105 D CA -0.252 52.956 54.000 -1.320 0.000 0.807 105 D CB -0.146 39.950 40.800 -1.174 0.000 1.233 105 D HN 0.252 nan 8.370 nan 0.000 0.445 106 E N -0.112 119.581 120.200 -0.845 0.000 2.312 106 E HA 0.799 5.150 4.350 0.002 0.000 0.267 106 E C -1.481 174.836 176.600 -0.472 0.000 0.894 106 E CA -1.194 54.794 56.400 -0.687 0.000 0.773 106 E CB 2.412 31.956 29.700 -0.260 0.000 1.241 106 E HN 0.253 nan 8.360 nan 0.000 0.432 107 A N 2.110 124.613 122.820 -0.528 0.000 2.573 107 A HA 0.458 4.779 4.320 0.002 0.000 0.299 107 A C -2.117 175.354 177.584 -0.188 0.000 1.060 107 A CA -0.682 51.233 52.037 -0.202 0.000 0.736 107 A CB 0.457 19.398 19.000 -0.100 0.000 1.280 107 A HN 0.507 nan 8.150 nan 0.000 0.401 108 Y N 1.009 121.395 120.300 0.144 0.000 2.361 108 Y HA 0.721 5.272 4.550 0.002 0.000 0.332 108 Y C 0.185 176.158 175.900 0.121 0.000 1.101 108 Y CA -0.601 57.623 58.100 0.206 0.000 1.137 108 Y CB 1.732 40.327 38.460 0.225 0.000 1.207 108 Y HN 0.577 nan 8.280 nan 0.000 0.463 109 L N 2.865 124.251 121.223 0.272 0.000 2.385 109 L HA 0.341 4.682 4.340 0.002 0.000 0.273 109 L C -0.955 176.020 176.870 0.175 0.000 0.990 109 L CA -0.884 54.065 54.840 0.183 0.000 0.821 109 L CB 1.852 43.988 42.059 0.129 0.000 1.279 109 L HN 0.566 nan 8.230 nan 0.000 0.412 110 D N 4.347 124.831 120.400 0.141 0.000 2.411 110 D HA 0.222 4.863 4.640 0.002 0.000 0.225 110 D C 0.507 176.869 176.300 0.102 0.000 1.156 110 D CA -0.225 53.845 54.000 0.116 0.000 0.874 110 D CB 0.960 41.813 40.800 0.089 0.000 1.034 110 D HN 0.519 nan 8.370 nan 0.000 0.502 111 I N 0.630 121.263 120.570 0.105 0.000 3.856 111 I HA 0.173 4.344 4.170 0.002 0.000 0.333 111 I C 0.962 177.120 176.117 0.070 0.000 1.525 111 I CA -0.527 60.829 61.300 0.093 0.000 1.173 111 I CB 0.332 38.392 38.000 0.101 0.000 1.175 111 I HN -0.043 nan 8.210 nan 0.000 0.424 112 S N 1.534 117.270 115.700 0.059 0.000 2.348 112 S HA -0.138 4.333 4.470 0.002 0.000 0.221 112 S C 0.992 175.607 174.600 0.026 0.000 1.033 112 S CA 1.557 59.778 58.200 0.035 0.000 1.010 112 S CB -0.299 62.920 63.200 0.031 0.000 0.891 112 S HN 0.576 nan 8.310 nan 0.000 0.442 113 D N 1.053 121.472 120.400 0.031 0.000 2.652 113 D HA 0.212 4.853 4.640 0.002 0.000 0.247 113 D C 0.394 176.713 176.300 0.032 0.000 1.232 113 D CA 0.436 54.451 54.000 0.025 0.000 0.863 113 D CB 0.169 40.984 40.800 0.024 0.000 1.023 113 D HN 0.284 nan 8.370 nan 0.000 0.474 114 K N -0.871 119.551 120.400 0.037 0.000 2.614 114 K HA 0.182 4.504 4.320 0.002 0.000 0.192 114 K C -0.890 175.738 176.600 0.047 0.000 1.398 114 K CA 0.002 56.318 56.287 0.048 0.000 1.074 114 K CB 1.815 34.358 32.500 0.071 0.000 1.182 114 K HN -0.144 nan 8.250 nan 0.000 0.604 115 V N 0.454 120.387 119.914 0.031 0.000 3.177 115 V HA 0.356 4.477 4.120 0.002 0.000 0.287 115 V C -1.700 174.391 176.094 -0.006 0.000 1.465 115 V CA -1.016 61.299 62.300 0.024 0.000 1.020 115 V CB 2.416 34.265 31.823 0.042 0.000 1.152 115 V HN 0.130 nan 8.190 nan 0.000 0.448 116 R N 2.692 123.184 120.500 -0.014 0.000 2.534 116 R HA 0.625 4.966 4.340 0.002 0.000 0.301 116 R C -0.701 175.559 176.300 -0.065 0.000 0.961 116 R CA 0.345 56.420 56.100 -0.041 0.000 0.871 116 R CB 1.565 31.852 30.300 -0.023 0.000 1.170 116 R HN 1.097 nan 8.270 nan 0.000 0.446 117 D N 1.858 122.173 120.400 -0.141 0.000 9.888 117 D HA -0.320 4.321 4.640 0.002 0.000 0.356 117 D C -0.435 175.754 176.300 -0.185 0.000 2.948 117 D CA 1.073 54.946 54.000 -0.212 0.000 2.242 117 D CB -0.459 40.290 40.800 -0.085 0.000 1.138 117 D HN 0.567 nan 8.370 nan 0.000 1.101 118 Y N -1.283 119.038 120.300 0.035 0.000 2.439 118 Y HA 0.070 4.621 4.550 0.001 0.000 0.292 118 Y C 2.740 178.685 175.900 0.075 0.000 1.130 118 Y CA 1.121 59.255 58.100 0.055 0.000 1.254 118 Y CB -0.490 37.995 38.460 0.043 0.000 1.000 118 Y HN 0.453 nan 8.280 nan 0.000 0.554 119 R N 1.049 121.649 120.500 0.167 0.000 2.083 119 R HA -0.201 4.140 4.340 0.002 0.000 0.237 119 R C 1.628 178.020 176.300 0.153 0.000 1.137 119 R CA 2.039 58.216 56.100 0.127 0.000 0.951 119 R CB -0.176 30.163 30.300 0.065 0.000 0.851 119 R HN 0.409 nan 8.270 nan 0.000 0.434 120 E N -0.371 119.895 120.200 0.110 0.000 2.204 120 E HA -0.129 4.222 4.350 0.002 0.000 0.194 120 E C 1.829 178.499 176.600 0.116 0.000 0.989 120 E CA 0.815 57.273 56.400 0.096 0.000 0.824 120 E CB 0.028 29.764 29.700 0.060 0.000 0.756 120 E HN 0.460 nan 8.360 nan 0.000 0.477 121 A N 0.785 123.697 122.820 0.154 0.000 1.872 121 A HA -0.193 4.128 4.320 0.002 0.000 0.214 121 A C 1.960 179.637 177.584 0.155 0.000 1.187 121 A CA 1.035 53.171 52.037 0.164 0.000 0.614 121 A CB -0.732 18.421 19.000 0.256 0.000 0.826 121 A HN 0.305 nan 8.150 nan 0.000 0.442 122 Y N 1.394 121.740 120.300 0.078 0.000 2.053 122 Y HA -0.316 4.235 4.550 0.002 0.000 0.277 122 Y C 2.265 178.177 175.900 0.020 0.000 1.159 122 Y CA 2.316 60.443 58.100 0.044 0.000 1.125 122 Y CB -0.707 37.780 38.460 0.045 0.000 0.969 122 Y HN 0.493 nan 8.280 nan 0.000 0.492 123 N N -0.394 118.399 118.700 0.155 0.000 2.036 123 N HA -0.261 4.480 4.740 0.002 0.000 0.195 123 N C 1.695 177.190 175.510 -0.026 0.000 1.037 123 N CA 1.244 54.331 53.050 0.061 0.000 0.855 123 N CB -0.495 38.048 38.487 0.092 0.000 1.033 123 N HN 0.252 nan 8.380 nan 0.000 0.423 124 L N 1.442 122.661 121.223 -0.006 0.000 2.129 124 L HA -0.075 4.267 4.340 0.002 0.000 0.212 124 L C 2.117 178.883 176.870 -0.173 0.000 1.087 124 L CA 1.593 56.398 54.840 -0.058 0.000 0.757 124 L CB -1.167 40.887 42.059 -0.008 0.000 0.896 124 L HN 0.171 nan 8.230 nan 0.000 0.434 125 G N -0.552 108.150 108.800 -0.164 0.000 2.433 125 G HA2 -0.231 3.730 3.960 0.002 0.000 0.216 125 G HA3 -0.231 3.730 3.960 0.002 0.000 0.216 125 G C 1.569 176.317 174.900 -0.254 0.000 1.186 125 G CA 1.056 46.020 45.100 -0.227 0.000 0.779 125 G HN 0.442 nan 8.290 nan 0.000 0.543 126 L N 0.151 121.216 121.223 -0.263 0.000 2.017 126 L HA -0.051 4.290 4.340 0.002 0.000 0.208 126 L C 2.750 179.536 176.870 -0.141 0.000 1.073 126 L CA 1.584 56.303 54.840 -0.202 0.000 0.745 126 L CB -0.625 41.331 42.059 -0.171 0.000 0.894 126 L HN 0.352 nan 8.230 nan 0.000 0.432 127 E N 0.794 120.923 120.200 -0.118 0.000 2.171 127 E HA -0.250 4.101 4.350 0.002 0.000 0.197 127 E C 2.193 178.719 176.600 -0.123 0.000 0.997 127 E CA 1.351 57.709 56.400 -0.070 0.000 0.810 127 E CB 0.021 29.710 29.700 -0.018 0.000 0.738 127 E HN 0.519 nan 8.360 nan 0.000 0.467 128 I N 0.074 120.470 120.570 -0.290 0.000 2.339 128 I HA -0.183 3.988 4.170 0.002 0.000 0.245 128 I C 2.427 178.428 176.117 -0.193 0.000 1.096 128 I CA 0.681 61.744 61.300 -0.396 0.000 1.408 128 I CB -0.193 37.469 38.000 -0.564 0.000 1.092 128 I HN 0.015 nan 8.210 nan 0.000 0.423 129 K N 1.072 121.368 120.400 -0.173 0.000 2.001 129 K HA -0.224 4.097 4.320 0.002 0.000 0.214 129 K C 1.887 178.431 176.600 -0.092 0.000 1.050 129 K CA 2.018 58.228 56.287 -0.127 0.000 0.934 129 K CB -0.374 32.050 32.500 -0.125 0.000 0.718 129 K HN 0.324 nan 8.250 nan 0.000 0.443 130 N N 0.495 119.149 118.700 -0.076 0.000 2.036 130 N HA -0.238 4.503 4.740 0.002 0.000 0.195 130 N C 1.826 177.319 175.510 -0.028 0.000 1.037 130 N CA 1.318 54.341 53.050 -0.044 0.000 0.855 130 N CB -0.033 38.437 38.487 -0.028 0.000 1.033 130 N HN 0.020 nan 8.380 nan 0.000 0.423 131 K N 1.401 121.794 120.400 -0.011 0.000 2.000 131 K HA -0.122 4.199 4.320 0.002 0.000 0.218 131 K C 1.805 178.399 176.600 -0.010 0.000 1.053 131 K CA 1.388 57.689 56.287 0.023 0.000 0.946 131 K CB -0.533 32.030 32.500 0.105 0.000 0.723 131 K HN 0.194 nan 8.250 nan 0.000 0.446 132 I N 0.361 120.905 120.570 -0.043 0.000 2.208 132 I HA -0.278 3.893 4.170 0.002 0.000 0.245 132 I C 2.195 178.262 176.117 -0.084 0.000 1.097 132 I CA 0.869 62.116 61.300 -0.088 0.000 1.363 132 I CB -0.378 37.526 38.000 -0.160 0.000 1.051 132 I HN 0.216 nan 8.210 nan 0.000 0.413 133 L N 1.141 122.322 121.223 -0.070 0.000 2.046 133 L HA -0.223 4.118 4.340 0.002 0.000 0.208 133 L C 2.459 179.308 176.870 -0.035 0.000 1.077 133 L CA 2.058 56.865 54.840 -0.055 0.000 0.747 133 L CB -0.812 41.219 42.059 -0.046 0.000 0.896 133 L HN 0.328 nan 8.230 nan 0.000 0.432 134 E N -1.127 119.058 120.200 -0.026 0.000 2.152 134 E HA -0.187 4.164 4.350 0.002 0.000 0.192 134 E C 1.853 178.445 176.600 -0.014 0.000 0.983 134 E CA 0.746 57.137 56.400 -0.015 0.000 0.818 134 E CB 0.069 29.765 29.700 -0.007 0.000 0.758 134 E HN 0.353 nan 8.360 nan 0.000 0.467 135 K N 0.078 120.467 120.400 -0.019 0.000 2.076 135 K HA -0.010 4.311 4.320 0.002 0.000 0.204 135 K C 1.334 177.919 176.600 -0.024 0.000 1.051 135 K CA 0.890 57.166 56.287 -0.018 0.000 0.949 135 K CB 0.318 32.808 32.500 -0.016 0.000 0.726 135 K HN 0.154 nan 8.250 nan 0.000 0.443 136 E N 0.167 120.344 120.200 -0.039 0.000 2.601 136 E HA 0.059 4.410 4.350 0.002 0.000 0.219 136 E C -0.482 176.097 176.600 -0.036 0.000 0.964 136 E CA -0.077 56.299 56.400 -0.039 0.000 1.050 136 E CB 0.833 30.497 29.700 -0.060 0.000 1.068 136 E HN -0.008 nan 8.360 nan 0.000 0.496 137 K N 0.737 121.117 120.400 -0.034 0.000 3.071 137 K HA -0.164 4.158 4.320 0.002 0.000 0.265 137 K C -0.197 176.381 176.600 -0.036 0.000 1.060 137 K CA 0.542 56.814 56.287 -0.026 0.000 0.767 137 K CB -1.626 30.868 32.500 -0.010 0.000 1.241 137 K HN 0.176 nan 8.250 nan 0.000 0.486 138 I N 1.409 121.939 120.570 -0.065 0.000 2.418 138 I HA 0.135 4.306 4.170 0.002 0.000 0.287 138 I C 1.023 177.080 176.117 -0.100 0.000 1.008 138 I CA -0.467 60.781 61.300 -0.087 0.000 1.104 138 I CB 1.794 39.723 38.000 -0.118 0.000 1.264 138 I HN 0.149 nan 8.210 nan 0.000 0.438 139 T N 4.420 118.921 114.554 -0.088 0.000 2.889 139 T HA 0.697 5.048 4.350 0.002 0.000 0.291 139 T C -0.073 174.589 174.700 -0.064 0.000 0.995 139 T CA -0.557 61.499 62.100 -0.073 0.000 1.092 139 T CB 1.737 70.577 68.868 -0.047 0.000 0.954 139 T HN 0.508 nan 8.240 nan 0.000 0.506 140 V N -0.265 119.625 119.914 -0.041 0.000 3.159 140 V HA 0.830 4.952 4.120 0.002 0.000 0.308 140 V C -0.519 175.562 176.094 -0.021 0.000 1.190 140 V CA -0.850 61.456 62.300 0.010 0.000 1.037 140 V CB 1.930 33.794 31.823 0.070 0.000 1.060 140 V HN 1.022 nan 8.190 nan 0.000 0.437 141 T N 2.286 116.827 114.554 -0.021 0.000 2.867 141 T HA 0.709 5.060 4.350 0.002 0.000 0.282 141 T C -0.578 174.085 174.700 -0.063 0.000 1.000 141 T CA -0.321 61.762 62.100 -0.028 0.000 1.042 141 T CB 1.486 70.362 68.868 0.012 0.000 0.973 141 T HN 0.782 nan 8.240 nan 0.000 0.465 142 V N 2.262 122.146 119.914 -0.050 0.000 2.495 142 V HA 0.793 4.914 4.120 0.002 0.000 0.298 142 V C 0.458 176.572 176.094 0.032 0.000 1.031 142 V CA -0.600 61.670 62.300 -0.050 0.000 0.871 142 V CB 1.850 33.613 31.823 -0.100 0.000 0.988 142 V HN 1.040 nan 8.190 nan 0.000 0.432 143 G N 4.575 113.445 108.800 0.116 0.000 2.566 143 G HA2 0.807 4.768 3.960 0.002 0.000 0.311 143 G HA3 0.807 4.768 3.960 0.002 0.000 0.311 143 G C -1.325 173.677 174.900 0.169 0.000 1.322 143 G CA -0.468 44.729 45.100 0.160 0.000 0.969 143 G HN 0.573 nan 8.290 nan 0.000 0.490 144 I N 0.917 121.561 120.570 0.123 0.000 2.647 144 I HA 0.723 4.894 4.170 0.002 0.000 0.295 144 I C 0.066 176.221 176.117 0.064 0.000 1.078 144 I CA -0.549 60.831 61.300 0.133 0.000 1.048 144 I CB 2.491 40.576 38.000 0.141 0.000 1.239 144 I HN 0.631 nan 8.210 nan 0.000 0.421 145 S N 2.588 118.378 115.700 0.150 0.000 2.680 145 S HA 0.267 4.738 4.470 0.002 0.000 0.276 145 S C 0.007 174.779 174.600 0.286 0.000 1.189 145 S CA -0.582 57.688 58.200 0.117 0.000 0.909 145 S CB 1.051 64.331 63.200 0.132 0.000 1.227 145 S HN 0.703 nan 8.310 nan 0.000 0.501 146 K N 0.374 120.930 120.400 0.260 0.000 2.228 146 K HA 0.100 4.421 4.320 0.002 0.000 0.202 146 K C 0.337 177.083 176.600 0.243 0.000 1.051 146 K CA 1.052 57.490 56.287 0.252 0.000 0.960 146 K CB -0.548 32.069 32.500 0.195 0.000 0.743 146 K HN 0.522 nan 8.250 nan 0.000 0.458 147 N N -0.426 118.461 118.700 0.311 0.000 2.525 147 N HA 0.170 4.911 4.740 0.002 0.000 0.270 147 N C -0.291 175.389 175.510 0.283 0.000 1.321 147 N CA -1.039 52.197 53.050 0.309 0.000 0.797 147 N CB 1.508 40.264 38.487 0.448 0.000 1.529 147 N HN -0.252 nan 8.380 nan 0.000 0.491 148 K N -0.255 120.261 120.400 0.193 0.000 2.032 148 K HA -0.195 4.126 4.320 0.002 0.000 0.218 148 K C 1.417 178.052 176.600 0.058 0.000 1.054 148 K CA 2.336 58.640 56.287 0.028 0.000 0.941 148 K CB -0.694 31.516 32.500 -0.483 0.000 0.720 148 K HN 0.371 nan 8.250 nan 0.000 0.449 149 V N 0.929 120.779 119.914 -0.106 0.000 2.250 149 V HA -0.291 3.830 4.120 0.002 0.000 0.250 149 V C 2.130 178.049 176.094 -0.292 0.000 1.060 149 V CA 2.107 64.200 62.300 -0.345 0.000 1.030 149 V CB -0.627 30.712 31.823 -0.807 0.000 0.643 149 V HN 0.233 nan 8.190 nan 0.000 0.445 150 F N 0.159 120.072 119.950 -0.062 0.000 2.206 150 F HA -0.038 4.489 4.527 0.000 0.000 0.298 150 F C 2.430 178.222 175.800 -0.014 0.000 1.090 150 F CA 1.010 58.985 58.000 -0.041 0.000 1.323 150 F CB -0.633 38.358 39.000 -0.016 0.000 1.028 150 F HN 0.088 nan 8.300 nan 0.000 0.492 151 A N 0.316 123.265 122.820 0.215 0.000 1.883 151 A HA -0.282 4.039 4.320 0.002 0.000 0.217 151 A C 2.219 179.831 177.584 0.046 0.000 1.186 151 A CA 2.114 54.268 52.037 0.195 0.000 0.624 151 A CB -0.778 18.413 19.000 0.319 0.000 0.822 151 A HN 0.364 nan 8.150 nan 0.000 0.444 152 K N -0.307 119.955 120.400 -0.230 0.000 2.026 152 K HA -0.099 4.223 4.320 0.002 0.000 0.208 152 K C 1.879 178.353 176.600 -0.210 0.000 1.048 152 K CA 1.671 57.564 56.287 -0.657 0.000 0.929 152 K CB -0.350 31.709 32.500 -0.734 0.000 0.713 152 K HN 0.486 nan 8.250 nan 0.000 0.439 153 I N 1.259 121.762 120.570 -0.112 0.000 2.264 153 I HA -0.297 3.874 4.170 0.002 0.000 0.248 153 I C 2.528 178.664 176.117 0.032 0.000 1.111 153 I CA 1.198 62.479 61.300 -0.031 0.000 1.382 153 I CB -0.448 37.554 38.000 0.003 0.000 1.060 153 I HN 0.322 nan 8.210 nan 0.000 0.418 154 A N 0.872 123.732 122.820 0.066 0.000 1.883 154 A HA -0.218 4.103 4.320 0.002 0.000 0.217 154 A C 2.583 180.217 177.584 0.083 0.000 1.186 154 A CA 2.073 54.156 52.037 0.076 0.000 0.624 154 A CB -0.921 18.130 19.000 0.085 0.000 0.822 154 A HN 0.440 nan 8.150 nan 0.000 0.444 155 A N 0.035 122.931 122.820 0.126 0.000 1.883 155 A HA -0.228 4.093 4.320 0.002 0.000 0.217 155 A C 1.789 179.437 177.584 0.107 0.000 1.186 155 A CA 1.980 54.111 52.037 0.156 0.000 0.624 155 A CB -0.750 18.455 19.000 0.343 0.000 0.822 155 A HN 0.488 nan 8.150 nan 0.000 0.444 156 D N -0.202 120.247 120.400 0.082 0.000 2.133 156 D HA -0.185 4.456 4.640 0.002 0.000 0.195 156 D C 1.951 178.283 176.300 0.053 0.000 0.997 156 D CA 1.600 55.635 54.000 0.059 0.000 0.840 156 D CB -0.403 40.411 40.800 0.023 0.000 0.947 156 D HN 0.524 nan 8.370 nan 0.000 0.452 157 M N -0.059 119.568 119.600 0.045 0.000 2.374 157 M HA -0.054 4.427 4.480 0.002 0.000 0.264 157 M C 1.672 177.994 176.300 0.037 0.000 1.067 157 M CA 0.949 56.272 55.300 0.037 0.000 1.103 157 M CB 0.102 32.722 32.600 0.033 0.000 1.402 157 M HN -0.064 nan 8.290 nan 0.000 0.444 158 A N -0.075 122.772 122.820 0.044 0.000 2.465 158 A HA 0.177 4.498 4.320 0.002 0.000 0.255 158 A C 0.327 177.927 177.584 0.027 0.000 1.274 158 A CA -0.298 51.759 52.037 0.034 0.000 0.920 158 A CB -0.013 19.010 19.000 0.039 0.000 1.033 158 A HN 0.231 nan 8.150 nan 0.000 0.516 159 K N 1.778 122.207 120.400 0.048 0.000 2.326 159 K HA 0.313 4.634 4.320 0.002 0.000 0.275 159 K C -2.299 174.295 176.600 -0.011 0.000 1.018 159 K CA -0.990 55.333 56.287 0.060 0.000 0.962 159 K CB 0.650 33.235 32.500 0.142 0.000 0.953 159 K HN 0.324 nan 8.250 nan 0.000 0.475 160 P HA 0.146 nan 4.420 nan 0.000 0.293 160 P C -0.733 176.525 177.300 -0.070 0.000 1.305 160 P CA -0.562 62.492 63.100 -0.077 0.000 0.874 160 P CB 0.562 32.102 31.700 -0.266 0.000 1.288 161 N N -1.350 117.334 118.700 -0.027 0.000 2.708 161 N HA -0.144 4.597 4.740 0.002 0.000 0.251 161 N C -0.006 175.482 175.510 -0.036 0.000 1.017 161 N CA 1.254 54.285 53.050 -0.032 0.000 0.742 161 N CB -1.342 37.124 38.487 -0.034 0.000 0.943 161 N HN 0.744 nan 8.380 nan 0.000 0.539 162 G N -0.394 108.391 108.800 -0.026 0.000 2.932 162 G HA2 0.796 4.757 3.960 0.002 0.000 0.283 162 G HA3 0.796 4.757 3.960 0.002 0.000 0.283 162 G C -0.687 174.195 174.900 -0.029 0.000 1.336 162 G CA -0.458 44.631 45.100 -0.019 0.000 1.056 162 G HN 0.450 nan 8.290 nan 0.000 0.522 163 I N -0.902 119.660 120.570 -0.014 0.000 2.743 163 I HA 0.667 4.838 4.170 0.002 0.000 0.292 163 I C -1.608 174.550 176.117 0.068 0.000 1.343 163 I CA -0.832 60.448 61.300 -0.034 0.000 1.038 163 I CB 2.142 40.028 38.000 -0.191 0.000 1.311 163 I HN 0.559 nan 8.210 nan 0.000 0.426 164 K N 5.790 126.243 120.400 0.089 0.000 2.551 164 K HA 0.674 4.995 4.320 0.002 0.000 0.269 164 K C -2.210 174.452 176.600 0.103 0.000 0.949 164 K CA -0.622 55.740 56.287 0.126 0.000 0.849 164 K CB 2.675 35.218 32.500 0.072 0.000 1.411 164 K HN 0.420 nan 8.250 nan 0.000 0.432 165 V N 4.365 124.317 119.914 0.064 0.000 2.495 165 V HA 0.490 4.611 4.120 0.002 0.000 0.298 165 V C -0.306 175.690 176.094 -0.163 0.000 1.031 165 V CA -0.724 61.537 62.300 -0.065 0.000 0.871 165 V CB 1.642 33.417 31.823 -0.079 0.000 0.988 165 V HN 0.635 nan 8.190 nan 0.000 0.432 166 I N 5.356 125.778 120.570 -0.246 0.000 2.503 166 I HA 0.252 4.423 4.170 0.002 0.000 0.277 166 I C 0.094 175.968 176.117 -0.404 0.000 1.078 166 I CA -0.515 60.641 61.300 -0.239 0.000 1.184 166 I CB 0.834 38.754 38.000 -0.134 0.000 1.353 166 I HN 0.723 nan 8.210 nan 0.000 0.490 167 D N 3.107 123.243 120.400 -0.440 0.000 2.368 167 D HA -0.028 4.614 4.640 0.002 0.000 0.240 167 D C 0.399 176.614 176.300 -0.141 0.000 1.169 167 D CA -0.231 53.544 54.000 -0.375 0.000 0.906 167 D CB 1.270 41.991 40.800 -0.130 0.000 1.187 167 D HN 0.357 nan 8.370 nan 0.000 0.435 168 D N 0.749 121.166 120.400 0.028 0.000 2.220 168 D HA -0.230 4.411 4.640 0.002 0.000 0.198 168 D C 1.572 177.829 176.300 -0.072 0.000 1.001 168 D CA 1.673 55.659 54.000 -0.023 0.000 0.875 168 D CB -0.008 40.822 40.800 0.050 0.000 0.921 168 D HN 0.604 nan 8.370 nan 0.000 0.454 169 E N 0.255 120.426 120.200 -0.048 0.000 2.046 169 E HA -0.165 4.186 4.350 0.002 0.000 0.190 169 E C 1.974 178.522 176.600 -0.086 0.000 0.982 169 E CA 0.790 57.158 56.400 -0.053 0.000 0.800 169 E CB -0.097 29.584 29.700 -0.031 0.000 0.756 169 E HN 0.372 nan 8.360 nan 0.000 0.449 170 E N 0.845 120.977 120.200 -0.114 0.000 2.208 170 E HA -0.125 4.226 4.350 0.002 0.000 0.193 170 E C 2.030 178.523 176.600 -0.179 0.000 0.988 170 E CA 0.441 56.767 56.400 -0.123 0.000 0.828 170 E CB 0.268 29.895 29.700 -0.122 0.000 0.763 170 E HN 0.021 nan 8.360 nan 0.000 0.478 171 V N 1.764 121.507 119.914 -0.286 0.000 2.469 171 V HA -0.271 3.850 4.120 0.002 0.000 0.251 171 V C 2.272 178.198 176.094 -0.281 0.000 1.064 171 V CA 1.610 63.605 62.300 -0.507 0.000 1.066 171 V CB -0.441 30.971 31.823 -0.685 0.000 0.667 171 V HN 0.217 nan 8.190 nan 0.000 0.461 172 K N 0.268 120.570 120.400 -0.162 0.000 2.026 172 K HA -0.183 4.138 4.320 0.002 0.000 0.208 172 K C 2.245 178.813 176.600 -0.052 0.000 1.048 172 K CA 1.641 57.879 56.287 -0.082 0.000 0.929 172 K CB -0.412 32.053 32.500 -0.058 0.000 0.713 172 K HN 0.379 nan 8.250 nan 0.000 0.439 173 R N 1.277 121.743 120.500 -0.057 0.000 2.073 173 R HA -0.014 4.327 4.340 0.002 0.000 0.234 173 R C 2.396 178.688 176.300 -0.014 0.000 1.134 173 R CA 0.964 57.045 56.100 -0.032 0.000 0.952 173 R CB -0.400 29.879 30.300 -0.035 0.000 0.850 173 R HN 0.079 nan 8.270 nan 0.000 0.433 174 L N 0.272 121.487 121.223 -0.013 0.000 2.131 174 L HA -0.121 4.220 4.340 0.002 0.000 0.210 174 L C 2.174 179.089 176.870 0.074 0.000 1.092 174 L CA 1.074 55.939 54.840 0.042 0.000 0.759 174 L CB -0.329 41.787 42.059 0.094 0.000 0.903 174 L HN 0.291 nan 8.230 nan 0.000 0.435 175 I N -0.690 119.924 120.570 0.073 0.000 3.010 175 I HA -0.232 3.939 4.170 0.002 0.000 0.271 175 I C 2.375 178.514 176.117 0.037 0.000 1.293 175 I CA 1.011 62.360 61.300 0.082 0.000 1.452 175 I CB -0.228 37.819 38.000 0.078 0.000 1.082 175 I HN 0.284 nan 8.210 nan 0.000 0.484 176 R N -0.537 119.976 120.500 0.023 0.000 2.412 176 R HA 0.073 4.414 4.340 0.002 0.000 0.212 176 R C 1.616 177.921 176.300 0.009 0.000 0.878 176 R CA 0.100 56.207 56.100 0.011 0.000 1.022 176 R CB 0.515 30.817 30.300 0.004 0.000 1.265 176 R HN 0.175 nan 8.270 nan 0.000 0.620 177 E N 0.646 120.853 120.200 0.011 0.000 2.307 177 E HA 0.016 4.367 4.350 0.002 0.000 0.195 177 E C 0.322 176.929 176.600 0.011 0.000 0.975 177 E CA 0.012 56.417 56.400 0.008 0.000 0.878 177 E CB 0.149 29.852 29.700 0.004 0.000 0.845 177 E HN 0.000 nan 8.360 nan 0.000 0.488 178 L N 3.308 124.543 121.223 0.020 0.000 2.410 178 L HA 0.052 4.393 4.340 0.002 0.000 0.273 178 L C 0.147 177.019 176.870 0.004 0.000 1.144 178 L CA -0.012 54.839 54.840 0.018 0.000 0.863 178 L CB 0.441 42.522 42.059 0.037 0.000 1.140 178 L HN -0.174 nan 8.230 nan 0.000 0.463 179 D N 4.288 124.687 120.400 -0.002 0.000 2.425 179 D HA -0.086 4.555 4.640 0.002 0.000 0.247 179 D C 1.136 177.426 176.300 -0.016 0.000 1.147 179 D CA 0.260 54.255 54.000 -0.008 0.000 0.879 179 D CB 0.791 41.587 40.800 -0.007 0.000 1.179 179 D HN 0.721 nan 8.370 nan 0.000 0.456 180 I N 3.198 123.757 120.570 -0.019 0.000 3.334 180 I HA -0.147 4.024 4.170 0.002 0.000 0.282 180 I C 1.726 177.826 176.117 -0.027 0.000 1.313 180 I CA 0.405 61.687 61.300 -0.030 0.000 1.396 180 I CB 0.099 38.082 38.000 -0.029 0.000 1.054 180 I HN 0.470 nan 8.210 nan 0.000 0.495 181 A N -0.677 122.130 122.820 -0.021 0.000 2.238 181 A HA -0.033 4.289 4.320 0.002 0.000 0.208 181 A C 1.305 178.875 177.584 -0.024 0.000 1.177 181 A CA 0.626 52.651 52.037 -0.020 0.000 0.804 181 A CB -0.193 18.798 19.000 -0.016 0.000 0.823 181 A HN 0.345 nan 8.150 nan 0.000 0.482 182 D N -0.451 119.932 120.400 -0.028 0.000 2.402 182 D HA 0.189 4.830 4.640 0.002 0.000 0.216 182 D C -0.339 175.928 176.300 -0.054 0.000 1.128 182 D CA 0.248 54.228 54.000 -0.033 0.000 0.833 182 D CB 0.784 41.571 40.800 -0.022 0.000 0.971 182 D HN 0.101 nan 8.370 nan 0.000 0.503 183 V N 2.794 122.671 119.914 -0.061 0.000 2.406 183 V HA 0.198 4.319 4.120 0.002 0.000 0.272 183 V C -2.066 173.995 176.094 -0.054 0.000 1.043 183 V CA -1.664 60.580 62.300 -0.093 0.000 0.915 183 V CB 1.347 33.108 31.823 -0.103 0.000 0.988 183 V HN -0.127 nan 8.190 nan 0.000 0.466 184 P HA 0.128 nan 4.420 nan 0.000 0.263 184 P C 0.959 178.245 177.300 -0.023 0.000 1.175 184 P CA 1.576 64.640 63.100 -0.059 0.000 0.761 184 P CB 0.451 32.094 31.700 -0.094 0.000 0.794 185 G N 2.595 111.362 108.800 -0.055 0.000 2.175 185 G HA2 -0.182 3.779 3.960 0.002 0.000 0.244 185 G HA3 -0.182 3.779 3.960 0.002 0.000 0.244 185 G C 0.018 174.895 174.900 -0.037 0.000 0.982 185 G CA -0.518 44.532 45.100 -0.083 0.000 0.641 185 G HN 0.481 nan 8.290 nan 0.000 0.527 186 I N 2.335 122.896 120.570 -0.014 0.000 2.428 186 I HA 0.505 4.676 4.170 0.002 0.000 0.279 186 I C 1.144 177.249 176.117 -0.020 0.000 1.040 186 I CA -0.280 61.015 61.300 -0.008 0.000 1.171 186 I CB 0.271 38.271 38.000 0.001 0.000 1.312 186 I HN 0.150 nan 8.210 nan 0.000 0.470 187 G N 4.411 113.196 108.800 -0.024 0.000 2.537 187 G HA2 0.235 4.196 3.960 0.002 0.000 0.297 187 G HA3 0.235 4.196 3.960 0.002 0.000 0.297 187 G C 0.718 175.606 174.900 -0.020 0.000 1.310 187 G CA -0.495 44.591 45.100 -0.024 0.000 1.027 187 G HN 0.603 nan 8.290 nan 0.000 0.505 188 N N -0.735 117.954 118.700 -0.019 0.000 2.061 188 N HA -0.179 4.562 4.740 0.002 0.000 0.193 188 N C 2.137 177.637 175.510 -0.016 0.000 1.030 188 N CA 0.951 53.991 53.050 -0.016 0.000 0.856 188 N CB -0.107 38.371 38.487 -0.015 0.000 1.023 188 N HN 0.271 nan 8.380 nan 0.000 0.424 189 I N 1.294 121.853 120.570 -0.018 0.000 2.127 189 I HA -0.243 3.928 4.170 0.002 0.000 0.241 189 I C 2.148 178.254 176.117 -0.018 0.000 1.075 189 I CA 1.665 62.954 61.300 -0.018 0.000 1.334 189 I CB -1.530 36.458 38.000 -0.020 0.000 1.040 189 I HN 0.216 nan 8.210 nan 0.000 0.405 190 T N 1.209 115.751 114.554 -0.019 0.000 2.821 190 T HA -0.045 4.306 4.350 0.002 0.000 0.267 190 T C 2.055 176.746 174.700 -0.015 0.000 1.046 190 T CA 1.240 63.330 62.100 -0.017 0.000 1.139 190 T CB -0.281 68.579 68.868 -0.013 0.000 0.871 190 T HN 0.449 nan 8.240 nan 0.000 0.454 191 A N 1.847 124.658 122.820 -0.015 0.000 1.865 191 A HA -0.166 4.155 4.320 0.002 0.000 0.217 191 A C 2.312 179.888 177.584 -0.014 0.000 1.191 191 A CA 1.475 53.504 52.037 -0.014 0.000 0.623 191 A CB -0.494 18.498 19.000 -0.014 0.000 0.826 191 A HN 0.261 nan 8.150 nan 0.000 0.444 192 E N -0.088 120.104 120.200 -0.014 0.000 2.204 192 E HA -0.084 4.267 4.350 0.002 0.000 0.194 192 E C 1.897 178.488 176.600 -0.015 0.000 0.989 192 E CA 0.988 57.380 56.400 -0.013 0.000 0.824 192 E CB -0.197 29.496 29.700 -0.013 0.000 0.756 192 E HN 0.679 nan 8.360 nan 0.000 0.477 193 K N -0.195 120.195 120.400 -0.017 0.000 2.296 193 K HA 0.074 4.395 4.320 0.002 0.000 0.200 193 K C 2.038 178.626 176.600 -0.020 0.000 1.048 193 K CA 0.363 56.638 56.287 -0.020 0.000 0.966 193 K CB 0.158 32.645 32.500 -0.023 0.000 0.754 193 K HN 0.106 nan 8.250 nan 0.000 0.466 194 L N 0.231 121.443 121.223 -0.018 0.000 2.270 194 L HA -0.051 4.290 4.340 0.002 0.000 0.210 194 L C 1.951 178.813 176.870 -0.015 0.000 1.104 194 L CA 0.631 55.461 54.840 -0.017 0.000 0.804 194 L CB -0.011 42.039 42.059 -0.015 0.000 0.937 194 L HN -0.049 nan 8.230 nan 0.000 0.450 195 K N 0.727 121.119 120.400 -0.013 0.000 2.103 195 K HA -0.082 4.239 4.320 0.002 0.000 0.204 195 K C 1.767 178.360 176.600 -0.011 0.000 1.052 195 K CA 1.132 57.413 56.287 -0.011 0.000 0.945 195 K CB 0.025 32.519 32.500 -0.011 0.000 0.722 195 K HN 0.088 nan 8.250 nan 0.000 0.443 196 K N 0.016 120.408 120.400 -0.013 0.000 2.525 196 K HA 0.089 4.410 4.320 0.002 0.000 0.192 196 K C 0.756 177.348 176.600 -0.014 0.000 1.029 196 K CA 0.441 56.720 56.287 -0.013 0.000 1.029 196 K CB 0.239 32.731 32.500 -0.014 0.000 0.814 196 K HN 0.088 nan 8.250 nan 0.000 0.503 197 L N -0.805 120.409 121.223 -0.015 0.000 2.766 197 L HA 0.200 4.542 4.340 0.002 0.000 0.242 197 L C 0.923 177.786 176.870 -0.012 0.000 1.136 197 L CA -0.024 54.807 54.840 -0.016 0.000 0.933 197 L CB 0.696 42.743 42.059 -0.021 0.000 1.241 197 L HN 0.354 nan 8.230 nan 0.000 0.522 198 G N 1.212 110.006 108.800 -0.010 0.000 2.184 198 G HA2 -0.288 3.674 3.960 0.002 0.000 0.264 198 G HA3 -0.288 3.674 3.960 0.002 0.000 0.264 198 G C 0.291 175.187 174.900 -0.007 0.000 0.975 198 G CA -0.056 45.040 45.100 -0.007 0.000 0.642 198 G HN 0.312 nan 8.290 nan 0.000 0.536 199 I N 1.369 121.933 120.570 -0.009 0.000 2.282 199 I HA 0.242 4.413 4.170 0.002 0.000 0.290 199 I C 0.958 177.069 176.117 -0.010 0.000 1.090 199 I CA -0.430 60.864 61.300 -0.009 0.000 1.231 199 I CB 0.589 38.583 38.000 -0.011 0.000 1.434 199 I HN 0.044 nan 8.210 nan 0.000 0.487 200 N N 4.219 122.914 118.700 -0.008 0.000 2.368 200 N HA 0.107 4.848 4.740 0.002 0.000 0.178 200 N C 0.229 175.734 175.510 -0.008 0.000 1.076 200 N CA 0.384 53.430 53.050 -0.008 0.000 0.889 200 N CB 0.821 39.304 38.487 -0.006 0.000 1.040 200 N HN 0.459 nan 8.380 nan 0.000 0.463 201 K N 0.746 121.142 120.400 -0.007 0.000 2.340 201 K HA 0.309 4.630 4.320 0.002 0.000 0.244 201 K C 1.165 177.759 176.600 -0.009 0.000 0.973 201 K CA -0.650 55.633 56.287 -0.006 0.000 0.828 201 K CB 1.767 34.267 32.500 -0.000 0.000 1.226 201 K HN -0.154 nan 8.250 nan 0.000 0.437 202 L N 0.907 122.123 121.223 -0.011 0.000 1.978 202 L HA -0.253 4.088 4.340 0.002 0.000 0.218 202 L C 2.315 179.180 176.870 -0.008 0.000 1.075 202 L CA 1.516 56.343 54.840 -0.021 0.000 0.767 202 L CB -0.357 41.693 42.059 -0.014 0.000 0.890 202 L HN 0.464 nan 8.230 nan 0.000 0.434 203 V N 0.181 120.098 119.914 0.005 0.000 2.453 203 V HA -0.341 3.780 4.120 0.002 0.000 0.252 203 V C 1.842 177.940 176.094 0.006 0.000 1.068 203 V CA 2.353 64.659 62.300 0.009 0.000 1.070 203 V CB -0.490 31.339 31.823 0.010 0.000 0.664 203 V HN 0.525 nan 8.190 nan 0.000 0.461 204 D N 0.133 120.535 120.400 0.002 0.000 2.265 204 D HA -0.148 4.493 4.640 0.002 0.000 0.208 204 D C 2.268 178.571 176.300 0.005 0.000 0.977 204 D CA 1.754 55.755 54.000 0.003 0.000 0.871 204 D CB -0.460 40.339 40.800 -0.001 0.000 0.925 204 D HN 0.759 nan 8.370 nan 0.000 0.485 205 T N -1.695 112.862 114.554 0.005 0.000 2.962 205 T HA -0.046 4.305 4.350 0.002 0.000 0.270 205 T C 2.135 176.852 174.700 0.029 0.000 1.088 205 T CA 0.381 62.489 62.100 0.013 0.000 1.127 205 T CB -0.387 68.487 68.868 0.010 0.000 0.883 205 T HN 0.172 nan 8.240 nan 0.000 0.493 206 L N 1.464 122.702 121.223 0.024 0.000 2.141 206 L HA -0.022 4.319 4.340 0.002 0.000 0.209 206 L C 3.173 180.061 176.870 0.029 0.000 1.094 206 L CA 1.213 56.071 54.840 0.029 0.000 0.763 206 L CB -0.708 41.364 42.059 0.021 0.000 0.908 206 L HN 0.456 nan 8.230 nan 0.000 0.437 207 S N 0.597 116.310 115.700 0.021 0.000 2.336 207 S HA -0.183 4.288 4.470 0.002 0.000 0.214 207 S C 1.171 175.786 174.600 0.025 0.000 1.032 207 S CA 0.137 58.348 58.200 0.019 0.000 1.001 207 S CB -0.396 62.811 63.200 0.012 0.000 0.953 207 S HN 0.219 nan 8.310 nan 0.000 0.430 208 I N 2.186 122.768 120.570 0.021 0.000 3.115 208 I HA -0.084 4.087 4.170 0.002 0.000 0.315 208 I C -0.016 176.126 176.117 0.042 0.000 1.211 208 I CA 0.247 61.559 61.300 0.020 0.000 1.453 208 I CB 0.376 38.380 38.000 0.007 0.000 1.307 208 I HN 0.426 nan 8.210 nan 0.000 0.568 209 E N 6.773 126.995 120.200 0.037 0.000 2.290 209 E HA -0.016 4.335 4.350 0.002 0.000 0.277 209 E C 0.340 176.990 176.600 0.084 0.000 1.035 209 E CA -0.061 56.379 56.400 0.066 0.000 0.873 209 E CB 0.862 30.588 29.700 0.044 0.000 1.029 209 E HN 0.588 nan 8.360 nan 0.000 0.419 210 F N 4.251 124.203 119.950 0.003 0.000 2.024 210 F HA -0.337 4.189 4.527 -0.001 0.000 0.296 210 F C 1.631 177.434 175.800 0.005 0.000 1.137 210 F CA 2.415 60.418 58.000 0.005 0.000 1.200 210 F CB -0.143 38.860 39.000 0.006 0.000 0.954 210 F HN 0.501 nan 8.300 nan 0.000 0.497 211 D N -0.105 120.295 120.400 0.001 0.000 2.254 211 D HA -0.240 4.401 4.640 0.002 0.000 0.201 211 D C 2.072 178.264 176.300 -0.181 0.000 0.998 211 D CA 1.413 55.347 54.000 -0.110 0.000 0.885 211 D CB -0.202 40.630 40.800 0.053 0.000 0.915 211 D HN 0.112 nan 8.370 nan 0.000 0.460 212 K N -0.022 120.298 120.400 -0.134 0.000 2.062 212 K HA 0.055 4.376 4.320 0.002 0.000 0.205 212 K C 2.000 178.504 176.600 -0.159 0.000 1.051 212 K CA 0.589 56.812 56.287 -0.108 0.000 0.941 212 K CB -0.501 31.965 32.500 -0.058 0.000 0.719 212 K HN 0.182 nan 8.250 nan 0.000 0.440 213 L N 0.810 121.897 121.223 -0.227 0.000 1.976 213 L HA -0.214 4.127 4.340 0.002 0.000 0.209 213 L C 2.472 179.172 176.870 -0.284 0.000 1.071 213 L CA 1.896 56.596 54.840 -0.233 0.000 0.746 213 L CB -0.507 41.402 42.059 -0.250 0.000 0.890 213 L HN 0.286 nan 8.230 nan 0.000 0.432 214 K N -0.205 119.892 120.400 -0.505 0.000 2.189 214 K HA -0.221 4.100 4.320 0.002 0.000 0.207 214 K C 1.721 178.203 176.600 -0.197 0.000 1.046 214 K CA 1.695 57.747 56.287 -0.392 0.000 0.928 214 K CB -0.285 31.898 32.500 -0.528 0.000 0.720 214 K HN 0.446 nan 8.250 nan 0.000 0.458 215 G N 0.107 108.804 108.800 -0.171 0.000 2.494 215 G HA2 -0.116 3.845 3.960 0.002 0.000 0.216 215 G HA3 -0.116 3.845 3.960 0.002 0.000 0.216 215 G C 1.375 176.227 174.900 -0.078 0.000 1.140 215 G CA 0.090 45.130 45.100 -0.100 0.000 0.801 215 G HN 0.157 nan 8.290 nan 0.000 0.536 216 M N 0.282 119.831 119.600 -0.086 0.000 2.394 216 M HA 0.299 4.780 4.480 0.002 0.000 0.266 216 M C 2.282 178.549 176.300 -0.055 0.000 1.098 216 M CA 0.795 56.058 55.300 -0.062 0.000 1.149 216 M CB -0.016 32.550 32.600 -0.057 0.000 1.369 216 M HN 0.517 nan 8.290 nan 0.000 0.450 217 I N -4.029 116.502 120.570 -0.066 0.000 4.592 217 I HA 0.523 4.694 4.170 0.002 0.000 0.329 217 I C 0.547 176.636 176.117 -0.046 0.000 1.309 217 I CA 0.157 61.428 61.300 -0.048 0.000 1.243 217 I CB 0.721 38.700 38.000 -0.036 0.000 1.241 217 I HN 0.206 nan 8.210 nan 0.000 0.434 218 G N 2.208 110.968 108.800 -0.067 0.000 2.539 218 G HA2 -0.163 3.798 3.960 0.002 0.000 0.686 218 G HA3 -0.163 3.798 3.960 0.002 0.000 0.686 218 G C -0.044 174.825 174.900 -0.052 0.000 1.258 218 G CA 0.087 45.156 45.100 -0.053 0.000 0.846 218 G HN 0.356 nan 8.290 nan 0.000 0.647 219 E N 0.339 120.527 120.200 -0.020 0.000 2.031 219 E HA -0.081 4.270 4.350 0.002 0.000 0.193 219 E C 2.793 179.458 176.600 0.108 0.000 0.994 219 E CA 2.093 58.526 56.400 0.054 0.000 0.800 219 E CB -0.192 29.575 29.700 0.111 0.000 0.752 219 E HN 1.088 nan 8.360 nan 0.000 0.447 220 A N 1.230 124.093 122.820 0.071 0.000 1.873 220 A HA -0.246 4.075 4.320 0.002 0.000 0.218 220 A C 2.164 179.809 177.584 0.102 0.000 1.193 220 A CA 2.165 54.247 52.037 0.075 0.000 0.629 220 A CB -0.563 18.450 19.000 0.022 0.000 0.826 220 A HN 0.135 nan 8.150 nan 0.000 0.447 221 K N -0.152 120.286 120.400 0.063 0.000 2.147 221 K HA 0.059 4.381 4.320 0.002 0.000 0.205 221 K C 1.962 178.652 176.600 0.149 0.000 1.049 221 K CA 1.390 57.734 56.287 0.097 0.000 0.936 221 K CB -0.517 32.002 32.500 0.032 0.000 0.722 221 K HN 0.398 nan 8.250 nan 0.000 0.446 222 A N 0.769 123.646 122.820 0.095 0.000 1.855 222 A HA -0.146 4.175 4.320 0.002 0.000 0.215 222 A C 1.911 179.621 177.584 0.210 0.000 1.191 222 A CA 1.666 53.755 52.037 0.086 0.000 0.613 222 A CB -0.406 18.553 19.000 -0.068 0.000 0.829 222 A HN 0.285 nan 8.150 nan 0.000 0.442 223 K N -1.580 118.987 120.400 0.279 0.000 2.097 223 K HA -0.180 4.141 4.320 0.002 0.000 0.206 223 K C 1.958 178.687 176.600 0.215 0.000 1.049 223 K CA 1.667 58.110 56.287 0.259 0.000 0.933 223 K CB -0.427 32.201 32.500 0.214 0.000 0.717 223 K HN 0.593 nan 8.250 nan 0.000 0.442 224 Y N 2.139 122.496 120.300 0.094 0.000 2.030 224 Y HA -0.267 4.285 4.550 0.003 0.000 0.274 224 Y C 1.865 177.797 175.900 0.053 0.000 1.153 224 Y CA 1.521 59.670 58.100 0.083 0.000 1.115 224 Y CB -0.625 37.856 38.460 0.035 0.000 0.969 224 Y HN -0.089 nan 8.280 nan 0.000 0.488 225 L N -0.203 120.960 121.223 -0.100 0.000 2.013 225 L HA -0.293 4.048 4.340 0.002 0.000 0.212 225 L C 2.582 179.381 176.870 -0.118 0.000 1.073 225 L CA 1.899 56.612 54.840 -0.211 0.000 0.753 225 L CB -0.760 41.270 42.059 -0.048 0.000 0.890 225 L HN 0.329 nan 8.230 nan 0.000 0.432 226 I N -0.783 119.789 120.570 0.004 0.000 2.163 226 I HA -0.308 3.864 4.170 0.002 0.000 0.243 226 I C 2.686 178.812 176.117 0.016 0.000 1.085 226 I CA 1.293 62.614 61.300 0.036 0.000 1.347 226 I CB -0.386 37.677 38.000 0.105 0.000 1.044 226 I HN 0.204 nan 8.210 nan 0.000 0.408 227 S N 1.064 116.779 115.700 0.025 0.000 2.359 227 S HA -0.179 4.292 4.470 0.002 0.000 0.223 227 S C 2.021 176.654 174.600 0.054 0.000 1.039 227 S CA 1.443 59.679 58.200 0.059 0.000 1.042 227 S CB -0.480 62.797 63.200 0.129 0.000 0.915 227 S HN 0.322 nan 8.310 nan 0.000 0.439 228 L N 0.989 122.169 121.223 -0.072 0.000 2.042 228 L HA -0.175 4.166 4.340 0.002 0.000 0.210 228 L C 2.740 179.617 176.870 0.011 0.000 1.076 228 L CA 1.295 56.064 54.840 -0.119 0.000 0.749 228 L CB -0.627 41.146 42.059 -0.476 0.000 0.893 228 L HN 0.340 nan 8.230 nan 0.000 0.432 229 A N -0.226 122.581 122.820 -0.022 0.000 1.930 229 A HA -0.165 4.156 4.320 0.002 0.000 0.217 229 A C 2.310 179.920 177.584 0.043 0.000 1.175 229 A CA 1.225 53.274 52.037 0.019 0.000 0.627 229 A CB -0.410 18.590 19.000 0.001 0.000 0.815 229 A HN 0.319 nan 8.150 nan 0.000 0.443 230 R N -1.225 119.301 120.500 0.043 0.000 2.307 230 R HA -0.026 4.315 4.340 0.002 0.000 0.199 230 R C 0.173 176.508 176.300 0.058 0.000 1.000 230 R CA 0.671 56.796 56.100 0.042 0.000 1.023 230 R CB -0.041 30.280 30.300 0.034 0.000 0.908 230 R HN 0.494 nan 8.270 nan 0.000 0.473 231 D N 0.459 120.917 120.400 0.097 0.000 2.907 231 D HA -0.176 4.465 4.640 0.002 0.000 0.226 231 D C -0.318 176.049 176.300 0.112 0.000 1.141 231 D CA 1.118 55.191 54.000 0.121 0.000 0.779 231 D CB -1.087 39.747 40.800 0.057 0.000 1.095 231 D HN 0.488 nan 8.370 nan 0.000 0.430 232 E N -1.050 119.219 120.200 0.114 0.000 2.601 232 E HA 0.076 4.427 4.350 0.002 0.000 0.219 232 E C 0.133 176.787 176.600 0.090 0.000 0.964 232 E CA -0.548 55.900 56.400 0.080 0.000 1.050 232 E CB 0.502 30.227 29.700 0.042 0.000 1.068 232 E HN 0.491 nan 8.360 nan 0.000 0.496 233 Y N 1.717 122.035 120.300 0.030 0.000 2.511 233 Y HA 0.097 4.648 4.550 0.001 0.000 0.332 233 Y C 0.245 176.169 175.900 0.040 0.000 1.177 233 Y CA 0.349 58.455 58.100 0.010 0.000 1.422 233 Y CB 0.452 38.883 38.460 -0.049 0.000 1.271 233 Y HN -0.125 nan 8.280 nan 0.000 0.550 234 N N 3.439 121.707 118.700 -0.720 0.000 2.600 234 N HA 0.042 4.783 4.740 0.002 0.000 0.246 234 N C -1.727 173.507 175.510 -0.459 0.000 1.454 234 N CA -0.267 52.529 53.050 -0.423 0.000 1.120 234 N CB -0.139 38.258 38.487 -0.149 0.000 1.478 234 N HN 0.641 nan 8.380 nan 0.000 0.541 235 E N 1.496 121.243 120.200 -0.753 0.000 2.392 235 E HA 0.214 4.566 4.350 0.002 0.000 0.264 235 E C -2.084 174.404 176.600 -0.188 0.000 1.024 235 E CA -1.154 55.021 56.400 -0.376 0.000 0.903 235 E CB 0.623 30.150 29.700 -0.288 0.000 0.963 235 E HN 0.319 nan 8.360 nan 0.000 0.432 236 P HA 0.183 nan 4.420 nan 0.000 0.276 236 P C -0.685 176.586 177.300 -0.048 0.000 1.244 236 P CA -0.443 62.620 63.100 -0.062 0.000 0.801 236 P CB 0.770 32.443 31.700 -0.045 0.000 1.006 237 I N 2.858 123.419 120.570 -0.015 0.000 2.371 237 I HA 0.306 4.477 4.170 0.002 0.000 0.290 237 I C 0.982 177.112 176.117 0.021 0.000 1.028 237 I CA 0.177 61.482 61.300 0.007 0.000 1.345 237 I CB 0.086 38.122 38.000 0.060 0.000 1.407 237 I HN 0.359 nan 8.210 nan 0.000 0.501 238 R N 3.317 123.831 120.500 0.023 0.000 2.740 238 R HA 0.476 4.817 4.340 0.002 0.000 0.273 238 R C -1.151 175.174 176.300 0.041 0.000 0.998 238 R CA -0.690 55.427 56.100 0.028 0.000 0.900 238 R CB 0.065 30.372 30.300 0.011 0.000 1.223 238 R HN 0.406 nan 8.270 nan 0.000 0.466 239 T N 3.262 117.841 114.554 0.042 0.000 2.867 239 T HA 0.159 4.510 4.350 0.002 0.000 0.297 239 T C 0.284 175.009 174.700 0.043 0.000 0.989 239 T CA 0.148 62.276 62.100 0.047 0.000 1.159 239 T CB 0.067 68.960 68.868 0.042 0.000 0.928 239 T HN 0.218 nan 8.240 nan 0.000 0.538 240 R N 1.806 122.337 120.500 0.051 0.000 2.404 240 R HA 0.542 4.883 4.340 0.002 0.000 0.291 240 R C -0.260 176.070 176.300 0.049 0.000 1.025 240 R CA -0.782 55.346 56.100 0.046 0.000 0.991 240 R CB 0.992 31.323 30.300 0.052 0.000 1.053 240 R HN 0.493 nan 8.270 nan 0.000 0.479 241 V N 0.140 120.082 119.914 0.047 0.000 2.448 241 V HA 0.447 4.568 4.120 0.002 0.000 0.295 241 V C 0.040 176.180 176.094 0.077 0.000 1.025 241 V CA -1.298 61.039 62.300 0.062 0.000 0.859 241 V CB 1.489 33.348 31.823 0.060 0.000 0.988 241 V HN 0.664 nan 8.190 nan 0.000 0.431 242 R N 3.186 123.753 120.500 0.111 0.000 2.488 242 R HA 0.105 4.446 4.340 0.002 0.000 0.317 242 R C 0.807 177.221 176.300 0.191 0.000 0.941 242 R CA 0.783 56.976 56.100 0.155 0.000 1.076 242 R CB 0.255 30.669 30.300 0.191 0.000 0.917 242 R HN 0.855 nan 8.270 nan 0.000 0.407 243 K N 1.004 121.436 120.400 0.054 0.000 2.354 243 K HA 0.103 4.424 4.320 0.002 0.000 0.194 243 K C -0.272 176.108 176.600 -0.366 0.000 1.038 243 K CA 0.398 56.586 56.287 -0.165 0.000 1.052 243 K CB 0.686 33.106 32.500 -0.134 0.000 0.861 243 K HN 0.690 nan 8.250 nan 0.000 0.535 244 S N -0.080 115.596 115.700 -0.040 0.000 2.547 244 S HA 0.571 5.042 4.470 0.002 0.000 0.270 244 S C -1.284 173.493 174.600 0.295 0.000 1.150 244 S CA -1.049 57.187 58.200 0.061 0.000 0.850 244 S CB 1.689 64.870 63.200 -0.032 0.000 1.118 244 S HN -0.107 nan 8.310 nan 0.000 0.461 245 I N 1.156 121.957 120.570 0.385 0.000 2.686 245 I HA 0.901 5.072 4.170 0.002 0.000 0.295 245 I C 0.492 176.771 176.117 0.271 0.000 1.114 245 I CA -0.084 61.389 61.300 0.289 0.000 1.038 245 I CB 1.476 39.626 38.000 0.251 0.000 1.238 245 I HN 1.245 nan 8.210 nan 0.000 0.420 246 G N 4.465 113.381 108.800 0.194 0.000 2.451 246 G HA2 0.638 4.599 3.960 0.002 0.000 0.292 246 G HA3 0.638 4.599 3.960 0.002 0.000 0.292 246 G C -1.880 173.096 174.900 0.127 0.000 1.427 246 G CA -0.833 44.361 45.100 0.158 0.000 0.792 246 G HN 0.634 nan 8.290 nan 0.000 0.498 247 R N -0.720 119.845 120.500 0.108 0.000 2.668 247 R HA 0.757 5.098 4.340 0.002 0.000 0.272 247 R C -1.625 174.718 176.300 0.071 0.000 1.019 247 R CA -0.779 55.380 56.100 0.098 0.000 0.894 247 R CB 1.700 32.074 30.300 0.124 0.000 1.228 247 R HN 0.511 nan 8.270 nan 0.000 0.460 248 I N 4.734 125.343 120.570 0.064 0.000 2.534 248 I HA 0.388 4.559 4.170 0.002 0.000 0.288 248 I C -0.493 175.659 176.117 0.058 0.000 1.077 248 I CA -1.179 60.150 61.300 0.048 0.000 1.051 248 I CB 2.087 40.104 38.000 0.028 0.000 1.234 248 I HN 0.436 nan 8.210 nan 0.000 0.425 249 V N 1.088 121.043 119.914 0.067 0.000 2.815 249 V HA 0.638 4.759 4.120 0.002 0.000 0.314 249 V C 0.015 176.137 176.094 0.048 0.000 1.064 249 V CA -0.436 61.916 62.300 0.088 0.000 0.952 249 V CB 1.651 33.570 31.823 0.160 0.000 1.020 249 V HN 0.688 nan 8.190 nan 0.000 0.439 250 T N 5.299 119.879 114.554 0.043 0.000 2.817 250 T HA 0.496 4.847 4.350 0.002 0.000 0.293 250 T C 0.031 174.699 174.700 -0.053 0.000 0.964 250 T CA -0.116 61.974 62.100 -0.017 0.000 1.085 250 T CB 0.681 69.547 68.868 -0.005 0.000 0.921 250 T HN 0.697 nan 8.240 nan 0.000 0.502 251 M N 3.132 122.579 119.600 -0.255 0.000 2.211 251 M HA 0.230 4.711 4.480 0.002 0.000 0.356 251 M C 1.458 177.663 176.300 -0.157 0.000 1.216 251 M CA -0.712 54.256 55.300 -0.553 0.000 1.134 251 M CB 1.030 33.104 32.600 -0.876 0.000 1.564 251 M HN 0.482 nan 8.290 nan 0.000 0.463 252 K N 2.114 122.544 120.400 0.050 0.000 2.030 252 K HA -0.189 4.132 4.320 0.002 0.000 0.222 252 K C 0.265 176.892 176.600 0.044 0.000 1.056 252 K CA 1.870 58.220 56.287 0.105 0.000 0.957 252 K CB -0.007 32.601 32.500 0.180 0.000 0.727 252 K HN 0.705 nan 8.250 nan 0.000 0.452 253 R N -0.305 120.202 120.500 0.011 0.000 2.832 253 R HA 0.432 4.773 4.340 0.002 0.000 0.271 253 R C -0.820 175.446 176.300 -0.056 0.000 0.996 253 R CA -0.933 55.169 56.100 0.003 0.000 0.977 253 R CB 0.685 30.999 30.300 0.024 0.000 1.168 253 R HN -0.168 nan 8.270 nan 0.000 0.482 254 N N 0.613 119.290 118.700 -0.038 0.000 2.470 254 N HA 0.138 4.879 4.740 0.002 0.000 0.268 254 N C -0.949 174.528 175.510 -0.054 0.000 1.136 254 N CA 0.018 53.033 53.050 -0.058 0.000 0.961 254 N CB 1.634 40.102 38.487 -0.032 0.000 1.067 254 N HN 0.603 nan 8.380 nan 0.000 0.468 255 S N 1.104 116.758 115.700 -0.077 0.000 2.745 255 S HA 0.624 5.095 4.470 0.002 0.000 0.306 255 S C 0.480 175.051 174.600 -0.048 0.000 1.137 255 S CA -0.662 57.505 58.200 -0.055 0.000 0.900 255 S CB 1.544 64.709 63.200 -0.058 0.000 1.176 255 S HN 0.755 nan 8.310 nan 0.000 0.520 256 R N 0.941 121.422 120.500 -0.033 0.000 2.504 256 R HA 0.223 4.564 4.340 0.002 0.000 0.341 256 R C -0.737 175.552 176.300 -0.019 0.000 0.905 256 R CA -0.243 55.841 56.100 -0.026 0.000 1.133 256 R CB -0.105 30.183 30.300 -0.019 0.000 1.704 256 R HN 0.544 nan 8.270 nan 0.000 0.503 257 N N 1.828 120.517 118.700 -0.017 0.000 2.414 257 N HA 0.006 4.747 4.740 0.002 0.000 0.256 257 N C 0.863 176.366 175.510 -0.012 0.000 1.029 257 N CA -0.126 52.919 53.050 -0.008 0.000 0.948 257 N CB 1.467 39.955 38.487 0.001 0.000 1.102 257 N HN 0.202 nan 8.380 nan 0.000 0.496 258 L N 4.402 125.619 121.223 -0.010 0.000 1.951 258 L HA -0.192 4.149 4.340 0.002 0.000 0.222 258 L C 1.875 178.732 176.870 -0.023 0.000 1.078 258 L CA 1.952 56.782 54.840 -0.017 0.000 0.778 258 L CB -0.543 41.515 42.059 -0.002 0.000 0.893 258 L HN 0.594 nan 8.230 nan 0.000 0.436 259 E N -0.378 119.821 120.200 -0.002 0.000 2.273 259 E HA -0.281 4.070 4.350 0.002 0.000 0.198 259 E C 2.125 178.734 176.600 0.014 0.000 1.002 259 E CA 1.409 57.813 56.400 0.007 0.000 0.828 259 E CB -0.136 29.578 29.700 0.025 0.000 0.747 259 E HN 0.688 nan 8.360 nan 0.000 0.491 260 E N -0.224 119.990 120.200 0.023 0.000 2.122 260 E HA -0.011 4.340 4.350 0.002 0.000 0.190 260 E C 2.132 178.802 176.600 0.117 0.000 0.977 260 E CA 0.167 56.607 56.400 0.066 0.000 0.820 260 E CB 0.177 29.905 29.700 0.048 0.000 0.770 260 E HN 0.184 nan 8.360 nan 0.000 0.462 261 I N 0.854 121.442 120.570 0.031 0.000 2.235 261 I HA -0.236 3.935 4.170 0.002 0.000 0.241 261 I C 2.225 178.336 176.117 -0.010 0.000 1.085 261 I CA 0.779 62.089 61.300 0.017 0.000 1.378 261 I CB -0.232 37.728 38.000 -0.066 0.000 1.076 261 I HN -0.016 nan 8.210 nan 0.000 0.415 262 K N 0.785 121.075 120.400 -0.183 0.000 2.056 262 K HA -0.258 4.063 4.320 0.002 0.000 0.225 262 K C -0.420 175.787 176.600 -0.654 0.000 1.053 262 K CA 2.648 58.600 56.287 -0.559 0.000 0.966 262 K CB -1.829 30.357 32.500 -0.523 0.000 0.735 262 K HN 0.328 nan 8.250 nan 0.000 0.455 263 P HA -0.212 nan 4.420 nan 0.000 0.216 263 P C 1.201 178.445 177.300 -0.095 0.000 1.150 263 P CA 1.780 64.813 63.100 -0.112 0.000 0.843 263 P CB -0.168 31.473 31.700 -0.099 0.000 0.787 264 Y N -0.414 119.826 120.300 -0.099 0.000 2.200 264 Y HA -0.118 4.433 4.550 0.002 0.000 0.290 264 Y C 2.708 178.573 175.900 -0.058 0.000 1.137 264 Y CA 0.675 58.744 58.100 -0.051 0.000 1.163 264 Y CB -1.226 37.203 38.460 -0.051 0.000 0.988 264 Y HN -0.134 nan 8.280 nan 0.000 0.518 265 L N -0.948 120.288 121.223 0.021 0.000 2.046 265 L HA -0.192 4.149 4.340 0.002 0.000 0.208 265 L C 1.870 178.758 176.870 0.031 0.000 1.077 265 L CA 1.721 56.536 54.840 -0.041 0.000 0.747 265 L CB -0.934 41.022 42.059 -0.171 0.000 0.896 265 L HN 0.063 nan 8.230 nan 0.000 0.432 266 F N 0.169 120.090 119.950 -0.049 0.000 2.216 266 F HA -0.124 4.404 4.527 0.002 0.000 0.300 266 F C 2.798 178.566 175.800 -0.053 0.000 1.085 266 F CA 1.421 59.329 58.000 -0.155 0.000 1.326 266 F CB -1.058 37.936 39.000 -0.010 0.000 1.027 266 F HN 0.184 nan 8.300 nan 0.000 0.497 267 R N 0.399 121.013 120.500 0.189 0.000 2.075 267 R HA -0.085 4.256 4.340 0.002 0.000 0.232 267 R C 2.352 178.732 176.300 0.133 0.000 1.126 267 R CA 1.190 57.370 56.100 0.133 0.000 0.963 267 R CB -0.385 29.959 30.300 0.073 0.000 0.858 267 R HN 0.189 nan 8.270 nan 0.000 0.435 268 A N 1.221 124.119 122.820 0.129 0.000 1.908 268 A HA -0.152 4.169 4.320 0.002 0.000 0.218 268 A C 2.125 179.823 177.584 0.190 0.000 1.181 268 A CA 1.394 53.512 52.037 0.136 0.000 0.627 268 A CB -0.495 18.566 19.000 0.102 0.000 0.818 268 A HN 0.349 nan 8.150 nan 0.000 0.445 269 I N -0.556 120.124 120.570 0.183 0.000 2.113 269 I HA -0.239 3.933 4.170 0.002 0.000 0.238 269 I C 2.592 178.904 176.117 0.325 0.000 1.070 269 I CA 1.402 62.875 61.300 0.288 0.000 1.332 269 I CB -0.537 37.502 38.000 0.064 0.000 1.044 269 I HN 0.323 nan 8.210 nan 0.000 0.402 270 E N 1.053 121.380 120.200 0.212 0.000 2.048 270 E HA -0.290 4.061 4.350 0.002 0.000 0.202 270 E C 2.038 178.783 176.600 0.240 0.000 1.021 270 E CA 1.813 58.339 56.400 0.209 0.000 0.825 270 E CB -0.465 29.329 29.700 0.157 0.000 0.756 270 E HN 0.567 nan 8.360 nan 0.000 0.454 271 E N 0.432 120.754 120.200 0.203 0.000 2.110 271 E HA -0.120 4.231 4.350 0.002 0.000 0.193 271 E C 2.273 179.035 176.600 0.270 0.000 0.988 271 E CA 1.094 57.620 56.400 0.210 0.000 0.804 271 E CB -0.068 29.724 29.700 0.154 0.000 0.745 271 E HN 0.051 nan 8.360 nan 0.000 0.458 272 S N 0.159 116.039 115.700 0.299 0.000 2.359 272 S HA -0.183 4.288 4.470 0.002 0.000 0.224 272 S C 1.731 176.470 174.600 0.232 0.000 1.035 272 S CA 1.098 59.496 58.200 0.329 0.000 1.018 272 S CB -0.337 63.189 63.200 0.544 0.000 0.876 272 S HN 0.311 nan 8.310 nan 0.000 0.448 273 Y N -0.164 120.203 120.300 0.112 0.000 2.293 273 Y HA -0.132 4.419 4.550 0.002 0.000 0.291 273 Y C 2.242 178.162 175.900 0.032 0.000 1.137 273 Y CA 1.319 59.399 58.100 -0.034 0.000 1.202 273 Y CB -0.391 38.044 38.460 -0.042 0.000 0.990 273 Y HN 0.330 nan 8.280 nan 0.000 0.537 274 Y N 0.880 121.260 120.300 0.133 0.000 2.242 274 Y HA -0.195 4.356 4.550 0.002 0.000 0.291 274 Y C 2.025 177.935 175.900 0.017 0.000 1.137 274 Y CA 1.450 59.589 58.100 0.065 0.000 1.181 274 Y CB -0.119 38.380 38.460 0.065 0.000 0.989 274 Y HN -0.156 nan 8.280 nan 0.000 0.527 275 K N 0.335 120.775 120.400 0.066 0.000 2.211 275 K HA -0.064 4.257 4.320 0.002 0.000 0.203 275 K C 2.135 178.650 176.600 -0.143 0.000 1.050 275 K CA 0.895 57.158 56.287 -0.040 0.000 0.945 275 K CB -0.627 31.912 32.500 0.066 0.000 0.732 275 K HN 0.425 nan 8.250 nan 0.000 0.451 276 L N 0.638 121.750 121.223 -0.184 0.000 2.083 276 L HA -0.252 4.089 4.340 0.002 0.000 0.209 276 L C 1.357 178.043 176.870 -0.307 0.000 1.083 276 L CA 1.218 55.859 54.840 -0.333 0.000 0.752 276 L CB -0.436 41.322 42.059 -0.501 0.000 0.899 276 L HN 0.287 nan 8.230 nan 0.000 0.433 277 D N -0.481 119.761 120.400 -0.263 0.000 4.344 277 D HA -0.340 4.301 4.640 0.002 0.000 0.144 277 D C 1.335 177.519 176.300 -0.193 0.000 0.730 277 D CA 2.392 56.242 54.000 -0.251 0.000 1.156 277 D CB -0.777 39.880 40.800 -0.239 0.000 0.570 277 D HN 0.110 nan 8.370 nan 0.000 0.533 278 K N 0.066 120.354 120.400 -0.186 0.000 2.361 278 K HA 0.155 4.476 4.320 0.002 0.000 0.196 278 K C 0.648 177.136 176.600 -0.186 0.000 1.039 278 K CA 0.028 56.225 56.287 -0.149 0.000 1.001 278 K CB 0.197 32.628 32.500 -0.114 0.000 0.795 278 K HN 0.173 nan 8.250 nan 0.000 0.495 279 R N 1.424 121.747 120.500 -0.294 0.000 2.491 279 R HA 0.140 4.481 4.340 0.002 0.000 0.283 279 R C -0.340 175.744 176.300 -0.361 0.000 1.072 279 R CA 0.093 55.955 56.100 -0.396 0.000 1.048 279 R CB 0.547 30.378 30.300 -0.781 0.000 0.983 279 R HN -0.035 nan 8.270 nan 0.000 0.450 280 I N 5.890 126.335 120.570 -0.208 0.000 2.382 280 I HA 0.290 4.461 4.170 0.002 0.000 0.285 280 I C -2.134 173.998 176.117 0.024 0.000 1.007 280 I CA -3.033 58.200 61.300 -0.113 0.000 1.142 280 I CB 1.199 39.184 38.000 -0.025 0.000 1.289 280 I HN 0.408 nan 8.210 nan 0.000 0.453 281 P HA 0.372 nan 4.420 nan 0.000 0.284 281 P C -0.208 177.203 177.300 0.185 0.000 1.258 281 P CA -0.521 62.740 63.100 0.270 0.000 0.824 281 P CB 1.964 33.878 31.700 0.356 0.000 1.038 282 K N 0.250 120.768 120.400 0.197 0.000 2.355 282 K HA 0.397 4.718 4.320 0.002 0.000 0.198 282 K C 0.492 177.227 176.600 0.225 0.000 1.039 282 K CA -0.002 56.382 56.287 0.161 0.000 1.075 282 K CB 0.875 33.449 32.500 0.123 0.000 0.870 282 K HN 0.508 nan 8.250 nan 0.000 0.540 283 A N 1.562 124.531 122.820 0.247 0.000 2.414 283 A HA 0.707 5.028 4.320 0.002 0.000 0.306 283 A C -1.423 176.353 177.584 0.320 0.000 1.054 283 A CA -0.679 51.516 52.037 0.263 0.000 0.724 283 A CB 1.262 20.388 19.000 0.210 0.000 1.267 283 A HN 0.231 nan 8.150 nan 0.000 0.418 284 I N 1.375 122.084 120.570 0.231 0.000 2.571 284 I HA 0.594 4.765 4.170 0.002 0.000 0.289 284 I C -1.734 174.327 176.117 -0.093 0.000 1.115 284 I CA -0.415 60.943 61.300 0.097 0.000 1.045 284 I CB 1.602 39.700 38.000 0.163 0.000 1.238 284 I HN 0.827 nan 8.210 nan 0.000 0.424 285 H N 5.211 124.206 119.070 -0.124 0.000 2.529 285 H HA 0.510 5.068 4.556 0.002 0.000 0.348 285 H C -0.906 174.348 175.328 -0.122 0.000 1.079 285 H CA -0.401 55.595 56.048 -0.087 0.000 1.198 285 H CB 2.325 32.045 29.762 -0.069 0.000 1.521 285 H HN 0.272 nan 8.280 nan 0.000 0.514 286 V N 4.981 124.890 119.914 -0.009 0.000 2.383 286 V HA 0.227 4.348 4.120 0.002 0.000 0.275 286 V C -0.293 175.803 176.094 0.004 0.000 1.036 286 V CA -0.507 61.779 62.300 -0.024 0.000 0.889 286 V CB 1.088 32.897 31.823 -0.023 0.000 0.985 286 V HN 0.496 nan 8.190 nan 0.000 0.459 287 V N 4.509 124.419 119.914 -0.007 0.000 2.483 287 V HA 0.875 4.996 4.120 0.002 0.000 0.295 287 V C 0.255 176.341 176.094 -0.013 0.000 1.035 287 V CA -0.465 61.834 62.300 -0.002 0.000 0.896 287 V CB 1.599 33.420 31.823 -0.004 0.000 0.986 287 V HN 0.958 nan 8.190 nan 0.000 0.447 288 A N 3.924 126.736 122.820 -0.014 0.000 2.393 288 A HA 0.850 5.171 4.320 0.002 0.000 0.306 288 A C -1.089 176.482 177.584 -0.022 0.000 1.050 288 A CA -0.567 51.456 52.037 -0.023 0.000 0.724 288 A CB 1.981 20.965 19.000 -0.027 0.000 1.248 288 A HN 0.634 nan 8.150 nan 0.000 0.424 289 V N 2.942 122.839 119.914 -0.028 0.000 2.328 289 V HA 0.441 4.562 4.120 0.002 0.000 0.278 289 V C 0.825 176.902 176.094 -0.028 0.000 1.021 289 V CA -0.034 62.252 62.300 -0.024 0.000 0.838 289 V CB 1.196 33.006 31.823 -0.021 0.000 0.999 289 V HN 1.095 nan 8.190 nan 0.000 0.447 290 T N 0.953 115.494 114.554 -0.022 0.000 2.860 290 T HA 0.171 4.522 4.350 0.002 0.000 0.299 290 T C 1.352 176.041 174.700 -0.019 0.000 1.045 290 T CA 0.157 62.243 62.100 -0.022 0.000 1.071 290 T CB 0.877 69.734 68.868 -0.017 0.000 0.985 290 T HN 0.861 nan 8.240 nan 0.000 0.537 291 E N 1.423 121.611 120.200 -0.019 0.000 2.164 291 E HA -0.298 4.053 4.350 0.002 0.000 0.206 291 E C 0.738 177.335 176.600 -0.006 0.000 1.032 291 E CA 1.839 58.232 56.400 -0.012 0.000 0.832 291 E CB -0.617 29.076 29.700 -0.011 0.000 0.742 291 E HN 0.864 nan 8.360 nan 0.000 0.460 292 D N 2.276 122.672 120.400 -0.006 0.000 3.038 292 D HA 0.007 4.649 4.640 0.002 0.000 0.243 292 D C 0.405 176.703 176.300 -0.004 0.000 1.245 292 D CA -0.224 53.774 54.000 -0.004 0.000 0.871 292 D CB -0.111 40.687 40.800 -0.005 0.000 1.089 292 D HN 0.219 nan 8.370 nan 0.000 0.464 293 L N 0.247 121.468 121.223 -0.004 0.000 4.063 293 L HA -0.261 4.080 4.340 0.002 0.000 0.468 293 L C 0.045 176.910 176.870 -0.007 0.000 1.118 293 L CA 1.066 55.903 54.840 -0.005 0.000 0.814 293 L CB -1.658 40.401 42.059 -0.001 0.000 1.754 293 L HN 0.350 nan 8.230 nan 0.000 0.897 294 D N 0.047 120.441 120.400 -0.009 0.000 2.268 294 D HA 0.627 5.268 4.640 0.002 0.000 0.249 294 D C 0.031 176.324 176.300 -0.011 0.000 1.008 294 D CA -0.412 53.582 54.000 -0.010 0.000 0.939 294 D CB 1.243 42.038 40.800 -0.010 0.000 1.170 294 D HN 0.165 nan 8.370 nan 0.000 0.468 295 I N 2.226 122.789 120.570 -0.011 0.000 2.382 295 I HA 0.315 4.486 4.170 0.002 0.000 0.286 295 I C -0.508 175.604 176.117 -0.009 0.000 1.002 295 I CA -1.065 60.229 61.300 -0.011 0.000 1.135 295 I CB 1.785 39.778 38.000 -0.012 0.000 1.288 295 I HN 0.035 nan 8.210 nan 0.000 0.448 296 V N 6.105 126.015 119.914 -0.008 0.000 2.628 296 V HA 0.775 4.896 4.120 0.002 0.000 0.306 296 V C -0.231 175.865 176.094 0.003 0.000 1.045 296 V CA 0.020 62.318 62.300 -0.003 0.000 0.905 296 V CB 2.210 34.029 31.823 -0.006 0.000 0.997 296 V HN 0.898 nan 8.190 nan 0.000 0.436 297 S N 7.101 122.810 115.700 0.016 0.000 2.618 297 S HA 0.847 5.318 4.470 0.002 0.000 0.277 297 S C -1.292 173.335 174.600 0.044 0.000 1.138 297 S CA -1.023 57.198 58.200 0.036 0.000 0.844 297 S CB 2.508 65.745 63.200 0.061 0.000 1.127 297 S HN 0.716 nan 8.310 nan 0.000 0.474 298 R N 0.146 120.669 120.500 0.039 0.000 2.584 298 R HA 0.772 5.113 4.340 0.002 0.000 0.276 298 R C -0.122 176.121 176.300 -0.095 0.000 1.046 298 R CA -0.311 55.786 56.100 -0.006 0.000 0.906 298 R CB 1.652 31.941 30.300 -0.019 0.000 1.215 298 R HN 1.101 nan 8.270 nan 0.000 0.449 299 G N 0.468 109.117 108.800 -0.251 0.000 2.827 299 G HA2 0.756 4.717 3.960 0.002 0.000 0.296 299 G HA3 0.756 4.717 3.960 0.002 0.000 0.296 299 G C -1.473 173.193 174.900 -0.390 0.000 1.362 299 G CA -0.579 44.148 45.100 -0.622 0.000 0.809 299 G HN 0.409 nan 8.290 nan 0.000 0.522 300 R N -0.734 119.546 120.500 -0.368 0.000 2.736 300 R HA 0.442 4.783 4.340 0.002 0.000 0.250 300 R C -1.781 174.461 176.300 -0.098 0.000 1.098 300 R CA -0.446 55.527 56.100 -0.211 0.000 0.978 300 R CB 1.411 31.584 30.300 -0.212 0.000 1.263 300 R HN 0.583 nan 8.270 nan 0.000 0.460 301 T N 4.599 119.083 114.554 -0.117 0.000 2.767 301 T HA 0.483 4.834 4.350 0.002 0.000 0.284 301 T C -0.747 173.888 174.700 -0.108 0.000 0.973 301 T CA -0.095 62.006 62.100 0.003 0.000 0.996 301 T CB 0.242 69.118 68.868 0.013 0.000 0.927 301 T HN 0.226 nan 8.240 nan 0.000 0.456 302 F N 4.220 124.113 119.950 -0.095 0.000 2.399 302 F HA 0.380 4.908 4.527 0.002 0.000 0.328 302 F C -1.213 174.467 175.800 -0.200 0.000 1.084 302 F CA -2.415 55.457 58.000 -0.214 0.000 1.053 302 F CB 1.075 39.805 39.000 -0.451 0.000 1.209 302 F HN 0.357 nan 8.300 nan 0.000 0.502 303 P HA 0.004 nan 4.420 nan 0.000 0.258 303 P C -0.747 176.650 177.300 0.161 0.000 1.403 303 P CA 0.876 64.025 63.100 0.083 0.000 0.826 303 P CB -0.333 31.441 31.700 0.123 0.000 1.414 304 H N -3.824 115.358 119.070 0.187 0.000 2.863 304 H HA 0.438 4.995 4.556 0.002 0.000 0.274 304 H C -0.603 174.798 175.328 0.121 0.000 1.457 304 H CA -0.897 55.228 56.048 0.129 0.000 1.151 304 H CB 0.321 30.146 29.762 0.105 0.000 1.844 304 H HN -0.097 nan 8.280 nan 0.000 0.562 305 G N 0.484 109.444 108.800 0.267 0.000 2.527 305 G HA2 0.453 4.414 3.960 0.002 0.000 0.248 305 G HA3 0.453 4.414 3.960 0.002 0.000 0.248 305 G C -0.136 174.856 174.900 0.152 0.000 1.231 305 G CA -0.700 44.495 45.100 0.158 0.000 0.838 305 G HN 0.468 nan 8.290 nan 0.000 0.570 306 I N 1.592 122.185 120.570 0.038 0.000 2.331 306 I HA 0.211 4.382 4.170 0.002 0.000 0.292 306 I C 0.825 177.002 176.117 0.100 0.000 0.998 306 I CA -0.533 60.752 61.300 -0.025 0.000 1.267 306 I CB 1.515 39.490 38.000 -0.042 0.000 1.386 306 I HN 0.536 nan 8.210 nan 0.000 0.476 307 S N 5.074 120.814 115.700 0.066 0.000 2.652 307 S HA 0.262 4.733 4.470 0.002 0.000 0.270 307 S C 0.957 175.538 174.600 -0.031 0.000 1.243 307 S CA -0.738 57.497 58.200 0.059 0.000 0.999 307 S CB 1.889 65.084 63.200 -0.008 0.000 0.973 307 S HN 0.724 nan 8.310 nan 0.000 0.544 308 K N 0.363 120.565 120.400 -0.330 0.000 2.063 308 K HA -0.154 4.167 4.320 0.002 0.000 0.208 308 K C 1.812 178.343 176.600 -0.115 0.000 1.048 308 K CA 1.502 57.430 56.287 -0.599 0.000 0.928 308 K CB -0.185 31.900 32.500 -0.691 0.000 0.713 308 K HN 0.638 nan 8.250 nan 0.000 0.442 309 E N 0.028 120.149 120.200 -0.131 0.000 2.058 309 E HA -0.156 4.195 4.350 0.002 0.000 0.194 309 E C 2.037 178.652 176.600 0.025 0.000 0.997 309 E CA 1.626 57.970 56.400 -0.094 0.000 0.801 309 E CB -0.445 29.188 29.700 -0.112 0.000 0.746 309 E HN 0.355 nan 8.360 nan 0.000 0.450 310 T N 1.180 115.740 114.554 0.009 0.000 2.788 310 T HA -0.103 4.248 4.350 0.002 0.000 0.268 310 T C 1.884 176.629 174.700 0.076 0.000 1.044 310 T CA 1.365 63.472 62.100 0.011 0.000 1.139 310 T CB -0.156 68.652 68.868 -0.101 0.000 0.867 310 T HN 0.267 nan 8.240 nan 0.000 0.454 311 A N -0.094 122.815 122.820 0.148 0.000 1.969 311 A HA 0.005 4.326 4.320 0.002 0.000 0.218 311 A C 1.978 179.712 177.584 0.250 0.000 1.169 311 A CA 1.008 53.216 52.037 0.286 0.000 0.635 311 A CB -0.811 18.496 19.000 0.511 0.000 0.810 311 A HN 0.546 nan 8.150 nan 0.000 0.445 312 Y N -0.239 120.105 120.300 0.074 0.000 2.089 312 Y HA -0.194 4.357 4.550 0.002 0.000 0.282 312 Y C 3.237 179.221 175.900 0.140 0.000 1.139 312 Y CA 1.986 60.121 58.100 0.058 0.000 1.123 312 Y CB -0.310 38.051 38.460 -0.166 0.000 0.980 312 Y HN 0.378 nan 8.280 nan 0.000 0.493 313 S N -0.273 115.583 115.700 0.260 0.000 2.353 313 S HA -0.266 4.205 4.470 0.002 0.000 0.222 313 S C 2.039 176.757 174.600 0.197 0.000 1.035 313 S CA 1.790 60.112 58.200 0.204 0.000 1.025 313 S CB -0.390 62.898 63.200 0.148 0.000 0.902 313 S HN 0.478 nan 8.310 nan 0.000 0.440 314 E N 1.342 121.663 120.200 0.202 0.000 2.077 314 E HA -0.108 4.243 4.350 0.002 0.000 0.193 314 E C 2.228 178.927 176.600 0.164 0.000 0.989 314 E CA 1.796 58.322 56.400 0.211 0.000 0.800 314 E CB -0.554 29.319 29.700 0.289 0.000 0.746 314 E HN 0.672 nan 8.360 nan 0.000 0.452 315 S N -0.666 115.133 115.700 0.165 0.000 2.374 315 S HA -0.190 4.282 4.470 0.002 0.000 0.227 315 S C 2.124 176.786 174.600 0.103 0.000 1.037 315 S CA 1.539 59.809 58.200 0.116 0.000 1.024 315 S CB -0.875 62.397 63.200 0.120 0.000 0.861 315 S HN 0.139 nan 8.310 nan 0.000 0.456 316 V N 2.376 122.383 119.914 0.155 0.000 2.427 316 V HA -0.132 3.990 4.120 0.002 0.000 0.248 316 V C 2.696 178.840 176.094 0.083 0.000 1.051 316 V CA 1.908 64.281 62.300 0.121 0.000 1.048 316 V CB -0.780 31.156 31.823 0.187 0.000 0.666 316 V HN 0.500 nan 8.190 nan 0.000 0.456 317 K N 0.183 120.640 120.400 0.095 0.000 2.002 317 K HA -0.093 4.228 4.320 0.002 0.000 0.209 317 K C 2.153 178.779 176.600 0.043 0.000 1.048 317 K CA 1.418 57.747 56.287 0.070 0.000 0.930 317 K CB -0.412 32.136 32.500 0.081 0.000 0.714 317 K HN 0.338 nan 8.250 nan 0.000 0.438 318 L N 1.018 122.265 121.223 0.040 0.000 2.079 318 L HA -0.210 4.131 4.340 0.002 0.000 0.210 318 L C 2.511 179.384 176.870 0.005 0.000 1.081 318 L CA 0.525 55.373 54.840 0.012 0.000 0.752 318 L CB -0.495 41.564 42.059 0.001 0.000 0.896 318 L HN 0.190 nan 8.230 nan 0.000 0.433 319 L N -0.176 121.051 121.223 0.008 0.000 2.056 319 L HA -0.220 4.121 4.340 0.002 0.000 0.207 319 L C 2.538 179.406 176.870 -0.004 0.000 1.078 319 L CA 1.728 56.564 54.840 -0.006 0.000 0.749 319 L CB -0.559 41.489 42.059 -0.018 0.000 0.901 319 L HN 0.236 nan 8.230 nan 0.000 0.433 320 Q N -0.478 119.327 119.800 0.007 0.000 2.124 320 Q HA -0.268 4.073 4.340 0.002 0.000 0.202 320 Q C 2.257 178.260 176.000 0.005 0.000 0.977 320 Q CA 1.876 57.684 55.803 0.008 0.000 0.850 320 Q CB -0.263 28.486 28.738 0.020 0.000 0.901 320 Q HN 0.512 nan 8.270 nan 0.000 0.429 321 K N 0.868 121.271 120.400 0.005 0.000 2.147 321 K HA -0.124 4.197 4.320 0.002 0.000 0.205 321 K C 1.840 178.438 176.600 -0.003 0.000 1.049 321 K CA 0.935 57.222 56.287 0.000 0.000 0.936 321 K CB 0.048 32.547 32.500 -0.003 0.000 0.722 321 K HN 0.168 nan 8.250 nan 0.000 0.446 322 I N 0.716 121.283 120.570 -0.005 0.000 2.286 322 I HA -0.241 3.930 4.170 0.002 0.000 0.245 322 I C 1.956 178.067 176.117 -0.009 0.000 1.104 322 I CA 0.862 62.157 61.300 -0.008 0.000 1.397 322 I CB -0.107 37.886 38.000 -0.011 0.000 1.072 322 I HN 0.153 nan 8.210 nan 0.000 0.417 323 L N 0.326 121.543 121.223 -0.009 0.000 2.275 323 L HA -0.157 4.184 4.340 0.002 0.000 0.215 323 L C 2.460 179.326 176.870 -0.006 0.000 1.119 323 L CA 1.042 55.876 54.840 -0.010 0.000 0.790 323 L CB -0.372 41.681 42.059 -0.010 0.000 0.919 323 L HN 0.321 nan 8.230 nan 0.000 0.443 324 E N 0.083 120.281 120.200 -0.003 0.000 2.452 324 E HA -0.100 4.251 4.350 0.002 0.000 0.197 324 E C 1.327 177.926 176.600 -0.003 0.000 1.022 324 E CA 0.347 56.746 56.400 -0.002 0.000 0.890 324 E CB 0.605 30.306 29.700 0.001 0.000 0.918 324 E HN 0.471 nan 8.360 nan 0.000 0.496 325 E N 0.101 120.299 120.200 -0.004 0.000 2.460 325 E HA 0.026 4.377 4.350 0.002 0.000 0.200 325 E C -0.284 176.313 176.600 -0.005 0.000 1.011 325 E CA -0.048 56.349 56.400 -0.004 0.000 0.912 325 E CB 0.583 30.281 29.700 -0.004 0.000 0.953 325 E HN -0.000 nan 8.360 nan 0.000 0.494 326 D N -0.856 119.540 120.400 -0.006 0.000 2.732 326 D HA 0.080 4.722 4.640 0.002 0.000 0.229 326 D C -0.097 176.198 176.300 -0.008 0.000 1.152 326 D CA -0.130 53.865 54.000 -0.008 0.000 0.854 326 D CB 1.740 42.535 40.800 -0.009 0.000 1.590 326 D HN -0.180 nan 8.370 nan 0.000 0.468 327 E N 0.929 121.124 120.200 -0.008 0.000 2.201 327 E HA 0.125 4.477 4.350 0.002 0.000 0.193 327 E C 0.327 176.921 176.600 -0.010 0.000 0.957 327 E CA 0.144 56.540 56.400 -0.008 0.000 0.858 327 E CB 0.029 29.725 29.700 -0.006 0.000 0.816 327 E HN 0.219 nan 8.360 nan 0.000 0.475 328 R N 1.742 122.235 120.500 -0.011 0.000 2.829 328 R HA 0.007 4.348 4.340 0.002 0.000 0.267 328 R C 0.025 176.315 176.300 -0.017 0.000 0.985 328 R CA 0.563 56.656 56.100 -0.013 0.000 1.128 328 R CB 0.158 30.451 30.300 -0.013 0.000 1.010 328 R HN 0.020 nan 8.270 nan 0.000 0.449 329 K N 1.509 121.898 120.400 -0.018 0.000 2.174 329 K HA 0.260 4.581 4.320 0.002 0.000 0.275 329 K C -0.032 176.548 176.600 -0.033 0.000 1.015 329 K CA -0.301 55.971 56.287 -0.025 0.000 0.933 329 K CB 0.914 33.401 32.500 -0.023 0.000 1.025 329 K HN 0.377 nan 8.250 nan 0.000 0.463 330 I N 3.211 123.754 120.570 -0.045 0.000 2.371 330 I HA 0.086 4.257 4.170 0.002 0.000 0.290 330 I C 1.553 177.623 176.117 -0.078 0.000 1.028 330 I CA -0.003 61.262 61.300 -0.058 0.000 1.345 330 I CB 1.124 39.085 38.000 -0.066 0.000 1.407 330 I HN 0.708 nan 8.210 nan 0.000 0.501 331 R N 6.005 126.464 120.500 -0.069 0.000 2.062 331 R HA 0.218 4.559 4.340 0.002 0.000 0.218 331 R C 0.398 176.633 176.300 -0.109 0.000 1.161 331 R CA 0.490 56.543 56.100 -0.077 0.000 0.994 331 R CB 0.456 30.730 30.300 -0.043 0.000 0.888 331 R HN 0.539 nan 8.270 nan 0.000 0.442 332 R N -0.074 120.377 120.500 -0.082 0.000 2.711 332 R HA 0.457 4.798 4.340 0.002 0.000 0.284 332 R C -1.394 174.864 176.300 -0.071 0.000 0.968 332 R CA -0.922 55.131 56.100 -0.079 0.000 0.924 332 R CB 2.078 32.355 30.300 -0.039 0.000 1.162 332 R HN 0.112 nan 8.270 nan 0.000 0.465 333 I N 0.076 120.609 120.570 -0.062 0.000 2.722 333 I HA 0.703 4.874 4.170 0.002 0.000 0.295 333 I C -0.786 175.328 176.117 -0.004 0.000 1.161 333 I CA -0.091 61.184 61.300 -0.041 0.000 1.032 333 I CB 2.379 40.341 38.000 -0.062 0.000 1.244 333 I HN 0.750 nan 8.210 nan 0.000 0.421 334 G N 4.853 113.649 108.800 -0.007 0.000 2.548 334 G HA2 0.640 4.601 3.960 0.002 0.000 0.301 334 G HA3 0.640 4.601 3.960 0.002 0.000 0.301 334 G C -1.712 173.172 174.900 -0.028 0.000 1.349 334 G CA -0.010 45.093 45.100 0.004 0.000 0.792 334 G HN 1.174 nan 8.290 nan 0.000 0.481 335 V N -2.677 117.208 119.914 -0.048 0.000 3.074 335 V HA 1.001 5.122 4.120 0.002 0.000 0.314 335 V C -0.655 175.320 176.094 -0.199 0.000 1.117 335 V CA -1.395 60.800 62.300 -0.175 0.000 1.014 335 V CB 2.048 33.687 31.823 -0.306 0.000 1.057 335 V HN 0.981 nan 8.190 nan 0.000 0.438 336 R N 1.159 121.460 120.500 -0.332 0.000 2.512 336 R HA 0.675 5.017 4.340 0.002 0.000 0.291 336 R C -2.092 174.048 176.300 -0.268 0.000 1.097 336 R CA -0.321 55.668 56.100 -0.186 0.000 0.940 336 R CB 1.356 31.621 30.300 -0.059 0.000 1.198 336 R HN 0.724 nan 8.270 nan 0.000 0.429 337 F N 2.514 122.555 119.950 0.151 0.000 2.443 337 F HA 0.677 5.205 4.527 0.002 0.000 0.335 337 F C 0.598 176.514 175.800 0.195 0.000 1.104 337 F CA -0.034 58.075 58.000 0.183 0.000 1.013 337 F CB 2.132 41.220 39.000 0.146 0.000 1.136 337 F HN 0.671 nan 8.300 nan 0.000 0.470 338 S N 0.540 116.406 115.700 0.276 0.000 2.752 338 S HA 0.587 5.058 4.470 0.002 0.000 0.284 338 S C -0.927 173.573 174.600 -0.167 0.000 1.189 338 S CA -1.277 56.820 58.200 -0.171 0.000 0.835 338 S CB 1.663 64.767 63.200 -0.159 0.000 1.192 338 S HN 0.621 nan 8.310 nan 0.000 0.506 339 K N 0.271 120.444 120.400 -0.378 0.000 3.162 339 K HA -0.119 4.202 4.320 0.002 0.000 0.268 339 K C -1.134 175.465 176.600 -0.002 0.000 1.062 339 K CA 0.309 56.502 56.287 -0.156 0.000 0.769 339 K CB -2.034 30.462 32.500 -0.008 0.000 1.274 339 K HN 0.438 nan 8.250 nan 0.000 0.478 340 F N 1.624 121.596 119.950 0.037 0.000 2.607 340 F HA 0.055 4.583 4.527 0.002 0.000 0.374 340 F C 1.773 177.584 175.800 0.018 0.000 1.104 340 F CA -1.121 56.888 58.000 0.016 0.000 1.296 340 F CB -0.065 38.935 39.000 0.001 0.000 1.085 340 F HN 0.090 nan 8.300 nan 0.000 0.584 341 I N -0.318 120.378 120.570 0.210 0.000 2.634 341 I HA 0.667 4.838 4.170 0.002 0.000 0.284 341 I C -0.016 176.166 176.117 0.109 0.000 1.124 341 I CA -0.048 61.327 61.300 0.125 0.000 1.417 341 I CB 0.448 38.505 38.000 0.095 0.000 1.396 341 I HN 0.729 nan 8.210 nan 0.000 0.571 342 E N 0.000 120.250 120.200 0.083 0.000 2.725 342 E HA 0.000 4.351 4.350 0.002 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