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 2v9w_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 IEAI 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 0.000 176.376 176.300 0.126 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 I N 5.299 125.948 120.570 0.131 0.000 2.465 2 I HA 0.750 4.921 4.170 0.002 0.000 0.291 2 I C -1.403 174.767 176.117 0.088 0.000 1.014 2 I CA -0.609 60.768 61.300 0.128 0.000 1.093 2 I CB 1.824 39.920 38.000 0.161 0.000 1.267 2 I HN 0.493 nan 8.210 nan 0.000 0.431 3 V N 7.193 127.158 119.914 0.085 0.000 2.834 3 V HA 0.455 4.576 4.120 0.002 0.000 0.313 3 V C -0.592 175.567 176.094 0.108 0.000 1.060 3 V CA -0.737 61.638 62.300 0.126 0.000 0.989 3 V CB 1.816 33.754 31.823 0.192 0.000 1.041 3 V HN 0.601 nan 8.190 nan 0.000 0.459 4 L N 3.587 124.898 121.223 0.147 0.000 2.442 4 L HA 0.538 4.879 4.340 0.002 0.000 0.261 4 L C -1.053 175.903 176.870 0.143 0.000 1.000 4 L CA -0.155 54.745 54.840 0.099 0.000 0.882 4 L CB 0.829 42.907 42.059 0.032 0.000 1.207 4 L HN 0.511 nan 8.230 nan 0.000 0.443 5 F N 5.110 125.054 119.950 -0.009 0.000 2.410 5 F HA 0.650 5.179 4.527 0.003 0.000 0.348 5 F C -0.468 175.246 175.800 -0.143 0.000 1.106 5 F CA -0.236 57.687 58.000 -0.128 0.000 1.163 5 F CB 1.116 40.034 39.000 -0.137 0.000 1.129 5 F HN 0.199 nan 8.300 nan 0.000 0.516 6 V N 6.004 125.339 119.914 -0.965 0.000 2.495 6 V HA 0.332 4.453 4.120 0.002 0.000 0.298 6 V C -0.874 174.676 176.094 -0.907 0.000 1.031 6 V CA -0.866 61.037 62.300 -0.662 0.000 0.871 6 V CB 1.687 33.323 31.823 -0.312 0.000 0.988 6 V HN 0.739 nan 8.190 nan 0.000 0.432 7 D N 3.926 124.045 120.400 -0.468 0.000 2.686 7 D HA 0.294 4.935 4.640 0.002 0.000 0.249 7 D C -1.110 175.241 176.300 0.085 0.000 1.260 7 D CA -0.471 53.346 54.000 -0.305 0.000 0.910 7 D CB 1.499 42.190 40.800 -0.182 0.000 1.323 7 D HN 0.227 nan 8.370 nan 0.000 0.561 8 F N 3.018 122.796 119.950 -0.286 0.000 2.538 8 F HA 0.065 4.593 4.527 0.002 0.000 0.382 8 F C 1.743 177.549 175.800 0.010 0.000 1.069 8 F CA -0.603 57.287 58.000 -0.185 0.000 1.138 8 F CB -0.209 38.537 39.000 -0.423 0.000 1.068 8 F HN 0.437 nan 8.300 nan 0.000 0.556 9 D N 2.432 123.018 120.400 0.309 0.000 2.347 9 D HA -0.274 4.367 4.640 0.002 0.000 0.189 9 D C 0.499 177.193 176.300 0.656 0.000 1.020 9 D CA 2.975 57.223 54.000 0.413 0.000 0.875 9 D CB -0.193 40.866 40.800 0.432 0.000 0.928 9 D HN 0.784 nan 8.370 nan 0.000 0.454 10 Y N -5.820 114.602 120.300 0.203 0.000 3.413 10 Y HA 0.140 4.691 4.550 0.002 0.000 0.198 10 Y C 0.612 176.594 175.900 0.137 0.000 0.722 10 Y CA -1.101 57.087 58.100 0.147 0.000 1.135 10 Y CB -0.886 37.703 38.460 0.215 0.000 1.248 10 Y HN -0.200 nan 8.280 nan 0.000 0.658 11 F N 1.692 121.579 119.950 -0.105 0.000 2.962 11 F HA -0.538 3.990 4.527 0.002 0.000 0.293 11 F C 1.998 177.663 175.800 -0.227 0.000 1.356 11 F CA 2.276 60.175 58.000 -0.168 0.000 1.470 11 F CB -1.267 37.595 39.000 -0.230 0.000 0.752 11 F HN 0.346 nan 8.300 nan 0.000 0.592 12 Y N -0.055 119.928 120.300 -0.527 0.000 1.795 12 Y HA -0.313 4.239 4.550 0.002 0.000 0.207 12 Y C 2.689 178.232 175.900 -0.595 0.000 1.043 12 Y CA 1.518 59.042 58.100 -0.960 0.000 0.973 12 Y CB -2.036 35.956 38.460 -0.780 0.000 0.847 12 Y HN 0.355 nan 8.280 nan 0.000 0.548 13 A N -0.203 122.516 122.820 -0.168 0.000 2.023 13 A HA -0.362 3.959 4.320 0.002 0.000 0.223 13 A C 2.289 179.729 177.584 -0.239 0.000 1.180 13 A CA 2.458 54.404 52.037 -0.152 0.000 0.659 13 A CB -1.035 17.911 19.000 -0.089 0.000 0.817 13 A HN 0.729 nan 8.150 nan 0.000 0.466 14 Q N -0.551 119.000 119.800 -0.416 0.000 2.020 14 Q HA -0.112 4.229 4.340 0.002 0.000 0.198 14 Q C 2.103 177.963 176.000 -0.234 0.000 0.974 14 Q CA 1.971 57.488 55.803 -0.475 0.000 0.829 14 Q CB -0.201 28.085 28.738 -0.755 0.000 0.894 14 Q HN 0.506 nan 8.270 nan 0.000 0.433 15 V N 1.688 121.462 119.914 -0.233 0.000 2.392 15 V HA -0.236 3.885 4.120 0.002 0.000 0.249 15 V C 2.152 178.204 176.094 -0.069 0.000 1.059 15 V CA 1.809 64.023 62.300 -0.143 0.000 1.051 15 V CB -0.669 31.028 31.823 -0.210 0.000 0.658 15 V HN 0.322 nan 8.190 nan 0.000 0.455 16 E N 0.328 120.482 120.200 -0.076 0.000 2.204 16 E HA -0.206 4.145 4.350 0.002 0.000 0.195 16 E C 2.186 178.776 176.600 -0.016 0.000 0.990 16 E CA 1.232 57.629 56.400 -0.005 0.000 0.821 16 E CB -0.133 29.569 29.700 0.004 0.000 0.750 16 E HN 0.748 nan 8.360 nan 0.000 0.477 17 E N -0.010 120.164 120.200 -0.043 0.000 2.230 17 E HA -0.034 4.317 4.350 0.002 0.000 0.192 17 E C 2.110 178.702 176.600 -0.012 0.000 0.987 17 E CA 0.322 56.709 56.400 -0.022 0.000 0.841 17 E CB 0.284 29.970 29.700 -0.023 0.000 0.783 17 E HN 0.016 nan 8.360 nan 0.000 0.481 18 V N 1.091 120.993 119.914 -0.021 0.000 2.515 18 V HA -0.211 3.910 4.120 0.002 0.000 0.250 18 V C 2.015 178.109 176.094 -0.000 0.000 1.058 18 V CA 1.252 63.547 62.300 -0.008 0.000 1.064 18 V CB -0.224 31.593 31.823 -0.011 0.000 0.675 18 V HN 0.174 nan 8.190 nan 0.000 0.461 19 L N -0.335 120.888 121.223 0.001 0.000 2.127 19 L HA 0.098 4.439 4.340 0.002 0.000 0.203 19 L C 1.352 178.225 176.870 0.005 0.000 1.080 19 L CA 1.406 56.249 54.840 0.006 0.000 0.768 19 L CB -0.412 41.652 42.059 0.010 0.000 0.924 19 L HN 0.362 nan 8.230 nan 0.000 0.444 20 N N 0.902 119.605 118.700 0.005 0.000 2.699 20 N HA 0.129 4.870 4.740 0.002 0.000 0.232 20 N C -1.800 173.713 175.510 0.006 0.000 1.027 20 N CA -1.381 51.672 53.050 0.006 0.000 0.920 20 N CB 1.098 39.589 38.487 0.008 0.000 1.148 20 N HN -0.056 nan 8.380 nan 0.000 0.509 21 P HA -0.152 nan 4.420 nan 0.000 0.221 21 P C 0.608 177.914 177.300 0.009 0.000 1.145 21 P CA 1.068 64.173 63.100 0.008 0.000 0.795 21 P CB 0.129 31.834 31.700 0.008 0.000 0.775 22 S N -1.676 114.028 115.700 0.007 0.000 2.720 22 S HA 0.113 4.584 4.470 0.002 0.000 0.222 22 S C 1.712 176.316 174.600 0.006 0.000 0.958 22 S CA -0.010 58.194 58.200 0.007 0.000 0.943 22 S CB -1.046 62.157 63.200 0.005 0.000 0.779 22 S HN 0.116 nan 8.310 nan 0.000 0.526 23 L N -0.150 121.078 121.223 0.007 0.000 2.262 23 L HA 0.276 4.617 4.340 0.002 0.000 0.197 23 L C 1.260 178.137 176.870 0.013 0.000 1.073 23 L CA 0.025 54.869 54.840 0.006 0.000 0.800 23 L CB -0.462 41.599 42.059 0.003 0.000 0.987 23 L HN 0.174 nan 8.230 nan 0.000 0.470 24 K N 1.114 121.526 120.400 0.021 0.000 2.584 24 K HA -0.034 4.287 4.320 0.002 0.000 0.277 24 K C 0.855 177.475 176.600 0.034 0.000 0.960 24 K CA 1.093 57.401 56.287 0.035 0.000 0.975 24 K CB -0.162 32.361 32.500 0.038 0.000 0.885 24 K HN 0.376 nan 8.250 nan 0.000 0.515 25 G N 1.708 110.536 108.800 0.046 0.000 2.147 25 G HA2 -0.275 3.686 3.960 0.002 0.000 0.244 25 G HA3 -0.275 3.686 3.960 0.002 0.000 0.244 25 G C -0.562 174.359 174.900 0.036 0.000 1.005 25 G CA 0.803 45.927 45.100 0.041 0.000 0.713 25 G HN 0.579 nan 8.290 nan 0.000 0.515 26 K N -0.362 120.060 120.400 0.037 0.000 2.551 26 K HA 0.455 4.776 4.320 0.002 0.000 0.269 26 K C -3.091 173.521 176.600 0.021 0.000 0.949 26 K CA -1.917 54.381 56.287 0.017 0.000 0.849 26 K CB 3.202 35.699 32.500 -0.006 0.000 1.411 26 K HN -0.052 nan 8.250 nan 0.000 0.432 27 P HA 0.129 nan 4.420 nan 0.000 0.284 27 P C -0.521 176.728 177.300 -0.085 0.000 1.343 27 P CA -0.309 62.785 63.100 -0.010 0.000 0.826 27 P CB 0.663 32.342 31.700 -0.036 0.000 0.956 28 V N 5.210 125.094 119.914 -0.049 0.000 2.481 28 V HA 0.230 4.352 4.120 0.002 0.000 0.286 28 V C 0.504 176.539 176.094 -0.097 0.000 1.042 28 V CA -0.444 61.804 62.300 -0.086 0.000 0.928 28 V CB 2.031 33.833 31.823 -0.035 0.000 0.986 28 V HN 0.265 nan 8.190 nan 0.000 0.462 29 V N 5.703 125.524 119.914 -0.155 0.000 2.340 29 V HA 0.282 4.403 4.120 0.002 0.000 0.277 29 V C -0.127 175.999 176.094 0.052 0.000 1.017 29 V CA -0.564 61.694 62.300 -0.071 0.000 0.820 29 V CB 1.603 33.330 31.823 -0.160 0.000 1.028 29 V HN 0.595 nan 8.190 nan 0.000 0.436 30 V N 5.087 125.035 119.914 0.057 0.000 2.470 30 V HA 0.363 4.484 4.120 0.002 0.000 0.276 30 V C 0.430 176.567 176.094 0.072 0.000 1.040 30 V CA -0.001 62.349 62.300 0.084 0.000 1.008 30 V CB 0.601 32.470 31.823 0.076 0.000 0.990 30 V HN 1.096 nan 8.190 nan 0.000 0.477 31 C N 3.775 123.087 119.300 0.020 0.000 3.285 31 C HA 0.862 5.323 4.460 0.002 0.000 0.320 31 C C -0.487 174.349 174.990 -0.256 0.000 1.411 31 C CA -0.988 57.957 59.018 -0.122 0.000 1.429 31 C CB 1.313 28.928 27.740 -0.209 0.000 1.812 31 C HN 0.466 nan 8.230 nan 0.000 0.454 32 V N 1.306 121.036 119.914 -0.307 0.000 2.398 32 V HA 0.543 4.664 4.120 0.002 0.000 0.286 32 V C -0.621 175.232 176.094 -0.401 0.000 1.026 32 V CA 0.113 62.269 62.300 -0.240 0.000 0.868 32 V CB 0.896 32.669 31.823 -0.083 0.000 0.982 32 V HN 0.724 nan 8.190 nan 0.000 0.443 33 F N 1.987 121.955 119.950 0.030 0.000 2.483 33 F HA 0.473 5.001 4.527 0.002 0.000 0.329 33 F C 1.341 177.157 175.800 0.026 0.000 1.064 33 F CA -0.136 57.880 58.000 0.027 0.000 0.986 33 F CB 2.196 41.209 39.000 0.023 0.000 1.218 33 F HN 0.540 nan 8.300 nan 0.000 0.484 34 S N -0.537 115.295 115.700 0.220 0.000 2.613 34 S HA 0.410 4.881 4.470 0.002 0.000 0.235 34 S C 1.207 175.884 174.600 0.129 0.000 1.073 34 S CA 0.355 58.632 58.200 0.130 0.000 0.899 34 S CB 0.636 63.879 63.200 0.071 0.000 0.818 34 S HN 1.436 nan 8.310 nan 0.000 0.484 35 G N 1.462 110.351 108.800 0.149 0.000 2.138 35 G HA2 -0.177 3.785 3.960 0.002 0.000 0.193 35 G HA3 -0.177 3.785 3.960 0.002 0.000 0.193 35 G C 0.579 175.536 174.900 0.096 0.000 0.998 35 G CA 0.211 45.373 45.100 0.103 0.000 0.668 35 G HN 0.505 nan 8.290 nan 0.000 0.516 36 R N -1.288 119.284 120.500 0.120 0.000 1.799 36 R HA 0.472 4.813 4.340 0.002 0.000 0.150 36 R C 1.964 178.382 176.300 0.196 0.000 1.953 36 R CA 0.175 56.349 56.100 0.123 0.000 1.598 36 R CB -0.673 29.674 30.300 0.078 0.000 1.119 36 R HN 0.099 nan 8.270 nan 0.000 0.479 37 F N 1.356 121.320 119.950 0.024 0.000 2.135 37 F HA -0.353 4.175 4.527 0.002 0.000 0.300 37 F C 1.719 177.527 175.800 0.013 0.000 1.074 37 F CA 2.190 60.199 58.000 0.016 0.000 1.262 37 F CB 0.076 39.086 39.000 0.016 0.000 1.013 37 F HN 0.443 nan 8.300 nan 0.000 0.489 38 E N -1.530 118.787 120.200 0.195 0.000 3.112 38 E HA -0.165 4.186 4.350 0.002 0.000 0.142 38 E C 0.115 176.761 176.600 0.076 0.000 0.663 38 E CA 0.953 57.389 56.400 0.061 0.000 2.917 38 E CB -1.612 28.066 29.700 -0.037 0.000 1.914 38 E HN 0.238 nan 8.360 nan 0.000 0.778 39 D N 1.571 122.021 120.400 0.083 0.000 2.615 39 D HA 0.215 4.856 4.640 0.002 0.000 0.236 39 D C -0.258 176.185 176.300 0.238 0.000 1.233 39 D CA 0.392 54.483 54.000 0.151 0.000 0.829 39 D CB 0.295 41.111 40.800 0.028 0.000 1.024 39 D HN 0.097 nan 8.370 nan 0.000 0.490 40 S N -0.376 115.498 115.700 0.291 0.000 2.568 40 S HA 0.501 4.972 4.470 0.002 0.000 0.282 40 S C 0.598 175.296 174.600 0.163 0.000 1.338 40 S CA 0.728 59.084 58.200 0.258 0.000 1.045 40 S CB 0.478 63.806 63.200 0.213 0.000 0.873 40 S HN 0.452 nan 8.310 nan 0.000 0.516 41 G N 1.801 110.637 108.800 0.059 0.000 2.325 41 G HA2 0.517 4.478 3.960 0.002 0.000 0.285 41 G HA3 0.517 4.478 3.960 0.002 0.000 0.285 41 G C -0.856 173.999 174.900 -0.076 0.000 1.303 41 G CA -0.158 44.914 45.100 -0.045 0.000 0.970 41 G HN 1.482 nan 8.290 nan 0.000 0.490 42 A N -1.686 121.061 122.820 -0.123 0.000 2.524 42 A HA 0.922 5.243 4.320 0.002 0.000 0.286 42 A C -0.791 176.727 177.584 -0.109 0.000 1.203 42 A CA -0.214 51.773 52.037 -0.084 0.000 0.736 42 A CB 1.550 20.523 19.000 -0.045 0.000 1.322 42 A HN 1.826 nan 8.150 nan 0.000 0.424 43 V N 0.917 120.803 119.914 -0.046 0.000 2.394 43 V HA 0.504 4.625 4.120 0.002 0.000 0.282 43 V C 1.130 177.233 176.094 0.015 0.000 1.031 43 V CA 0.431 62.723 62.300 -0.014 0.000 0.881 43 V CB 0.881 32.721 31.823 0.030 0.000 0.982 43 V HN 1.203 nan 8.190 nan 0.000 0.451 44 A N 4.042 126.886 122.820 0.041 0.000 1.984 44 A HA 0.397 4.718 4.320 0.002 0.000 0.214 44 A C 0.947 178.608 177.584 0.128 0.000 1.173 44 A CA 1.011 53.115 52.037 0.112 0.000 0.673 44 A CB 0.216 19.319 19.000 0.172 0.000 0.830 44 A HN 0.767 nan 8.150 nan 0.000 0.453 45 T N -2.921 111.693 114.554 0.100 0.000 2.658 45 T HA 0.620 4.971 4.350 0.002 0.000 0.305 45 T C -1.527 173.193 174.700 0.034 0.000 1.551 45 T CA 0.078 62.209 62.100 0.051 0.000 0.985 45 T CB 1.330 70.231 68.868 0.055 0.000 1.731 45 T HN 1.386 nan 8.240 nan 0.000 0.486 46 A N 1.530 124.353 122.820 0.005 0.000 2.586 46 A HA 0.634 4.955 4.320 0.002 0.000 0.296 46 A C -1.199 176.401 177.584 0.026 0.000 1.040 46 A CA -1.029 51.013 52.037 0.008 0.000 0.701 46 A CB 0.611 19.619 19.000 0.012 0.000 1.277 46 A HN 0.975 nan 8.150 nan 0.000 0.413 47 N N 0.332 119.084 118.700 0.087 0.000 2.354 47 N HA 0.286 5.027 4.740 0.002 0.000 0.246 47 N C 0.392 176.019 175.510 0.195 0.000 1.285 47 N CA 0.036 53.249 53.050 0.271 0.000 0.925 47 N CB -0.089 38.582 38.487 0.306 0.000 1.174 47 N HN 0.574 nan 8.380 nan 0.000 0.478 48 Y N -0.745 119.665 120.300 0.183 0.000 2.333 48 Y HA -0.107 4.443 4.550 0.001 0.000 0.290 48 Y C 1.836 177.781 175.900 0.076 0.000 1.144 48 Y CA 1.170 59.303 58.100 0.055 0.000 1.228 48 Y CB -0.166 38.254 38.460 -0.067 0.000 0.985 48 Y HN 0.538 nan 8.280 nan 0.000 0.542 49 E N -0.372 119.983 120.200 0.258 0.000 2.265 49 E HA -0.138 4.213 4.350 0.002 0.000 0.196 49 E C 2.110 178.870 176.600 0.267 0.000 0.996 49 E CA 1.071 57.603 56.400 0.220 0.000 0.832 49 E CB -0.356 29.452 29.700 0.180 0.000 0.756 49 E HN 0.497 nan 8.360 nan 0.000 0.491 50 A N 0.616 123.555 122.820 0.199 0.000 2.115 50 A HA 0.089 4.410 4.320 0.002 0.000 0.211 50 A C 2.067 179.777 177.584 0.210 0.000 1.169 50 A CA -0.022 52.129 52.037 0.189 0.000 0.787 50 A CB 0.063 19.099 19.000 0.059 0.000 0.858 50 A HN -0.007 nan 8.150 nan 0.000 0.474 51 R N 0.500 121.073 120.500 0.121 0.000 2.073 51 R HA -0.057 4.284 4.340 0.002 0.000 0.229 51 R C 1.757 178.096 176.300 0.064 0.000 1.120 51 R CA 1.254 57.387 56.100 0.055 0.000 0.967 51 R CB -0.261 30.006 30.300 -0.055 0.000 0.862 51 R HN 0.432 nan 8.270 nan 0.000 0.436 52 K N 0.166 120.582 120.400 0.027 0.000 2.097 52 K HA -0.202 4.119 4.320 0.002 0.000 0.214 52 K C 1.571 178.007 176.600 -0.273 0.000 1.052 52 K CA 1.785 57.958 56.287 -0.190 0.000 0.932 52 K CB -0.330 31.924 32.500 -0.410 0.000 0.716 52 K HN 0.184 nan 8.250 nan 0.000 0.455 53 F N -0.453 119.511 119.950 0.023 0.000 2.731 53 F HA 0.160 4.689 4.527 0.002 0.000 0.304 53 F C 1.648 177.462 175.800 0.023 0.000 1.133 53 F CA 0.536 58.550 58.000 0.023 0.000 1.380 53 F CB 0.269 39.284 39.000 0.026 0.000 1.079 53 F HN 0.281 nan 8.300 nan 0.000 0.550 54 G N -0.655 108.234 108.800 0.149 0.000 2.308 54 G HA2 -0.282 3.679 3.960 0.002 0.000 0.221 54 G HA3 -0.282 3.679 3.960 0.002 0.000 0.221 54 G C 0.299 175.254 174.900 0.092 0.000 1.032 54 G CA -0.142 45.017 45.100 0.098 0.000 0.623 54 G HN 0.054 nan 8.290 nan 0.000 0.506 55 V N 4.539 124.528 119.914 0.125 0.000 2.529 55 V HA 0.213 4.335 4.120 0.002 0.000 0.249 55 V C 1.085 177.216 176.094 0.061 0.000 1.021 55 V CA 1.366 63.727 62.300 0.102 0.000 1.203 55 V CB -0.273 31.621 31.823 0.119 0.000 1.136 55 V HN 0.672 nan 8.190 nan 0.000 0.474 56 K N 4.715 125.139 120.400 0.041 0.000 2.156 56 K HA 0.728 5.049 4.320 0.002 0.000 0.254 56 K C -0.027 176.580 176.600 0.012 0.000 0.950 56 K CA -0.493 55.801 56.287 0.011 0.000 0.849 56 K CB 2.025 34.526 32.500 0.001 0.000 1.100 56 K HN 0.395 nan 8.250 nan 0.000 0.434 57 A N 1.187 124.006 122.820 -0.001 0.000 2.565 57 A HA 0.364 4.685 4.320 0.002 0.000 0.237 57 A C 1.221 178.809 177.584 0.006 0.000 1.053 57 A CA 1.121 53.162 52.037 0.007 0.000 0.755 57 A CB -0.966 18.033 19.000 -0.001 0.000 0.980 57 A HN 1.386 nan 8.150 nan 0.000 0.506 58 G N 0.986 109.791 108.800 0.009 0.000 2.232 58 G HA2 -0.187 3.775 3.960 0.002 0.000 0.226 58 G HA3 -0.187 3.775 3.960 0.002 0.000 0.226 58 G C 0.341 175.242 174.900 0.002 0.000 0.996 58 G CA 0.234 45.336 45.100 0.004 0.000 0.626 58 G HN 1.984 nan 8.290 nan 0.000 0.509 59 I N -0.223 120.352 120.570 0.008 0.000 2.764 59 I HA 0.716 4.887 4.170 0.002 0.000 0.294 59 I C -2.299 173.820 176.117 0.004 0.000 1.045 59 I CA -2.606 58.700 61.300 0.011 0.000 1.340 59 I CB 0.862 38.876 38.000 0.023 0.000 1.436 59 I HN -0.118 nan 8.210 nan 0.000 0.567 60 P HA 0.157 nan 4.420 nan 0.000 0.263 60 P C 0.720 178.016 177.300 -0.006 0.000 1.195 60 P CA 0.225 63.330 63.100 0.009 0.000 0.762 60 P CB 0.500 32.221 31.700 0.034 0.000 0.799 61 I N 3.190 123.735 120.570 -0.041 0.000 2.399 61 I HA -0.239 3.932 4.170 0.002 0.000 0.254 61 I C 2.111 178.167 176.117 -0.102 0.000 1.146 61 I CA 1.381 62.618 61.300 -0.106 0.000 1.412 61 I CB -0.175 37.730 38.000 -0.158 0.000 1.076 61 I HN 0.254 nan 8.210 nan 0.000 0.432 62 V N 0.377 120.274 119.914 -0.028 0.000 2.667 62 V HA -0.186 3.935 4.120 0.002 0.000 0.252 62 V C 2.347 178.428 176.094 -0.021 0.000 1.065 62 V CA 1.766 64.046 62.300 -0.033 0.000 1.083 62 V CB -0.264 31.570 31.823 0.018 0.000 0.692 62 V HN 0.340 nan 8.190 nan 0.000 0.468 63 E N 0.558 120.760 120.200 0.004 0.000 2.076 63 E HA 0.013 4.364 4.350 0.002 0.000 0.190 63 E C 2.339 178.957 176.600 0.030 0.000 0.979 63 E CA 1.357 57.769 56.400 0.020 0.000 0.807 63 E CB -0.792 28.926 29.700 0.030 0.000 0.761 63 E HN 0.638 nan 8.360 nan 0.000 0.454 64 A N 1.714 124.554 122.820 0.035 0.000 1.873 64 A HA -0.238 4.083 4.320 0.002 0.000 0.218 64 A C 1.994 179.653 177.584 0.125 0.000 1.193 64 A CA 1.962 54.062 52.037 0.105 0.000 0.629 64 A CB -0.525 18.569 19.000 0.158 0.000 0.826 64 A HN 0.136 nan 8.150 nan 0.000 0.447 65 K N -1.038 119.365 120.400 0.006 0.000 2.555 65 K HA -0.014 4.307 4.320 0.002 0.000 0.193 65 K C 1.398 178.013 176.600 0.025 0.000 1.032 65 K CA 0.751 57.047 56.287 0.016 0.000 1.004 65 K CB 0.070 32.489 32.500 -0.135 0.000 0.804 65 K HN 0.232 nan 8.250 nan 0.000 0.496 66 K N -0.034 120.383 120.400 0.029 0.000 2.284 66 K HA 0.160 4.481 4.320 0.002 0.000 0.198 66 K C 1.319 177.943 176.600 0.039 0.000 1.048 66 K CA 0.618 56.920 56.287 0.025 0.000 0.987 66 K CB 0.419 32.932 32.500 0.022 0.000 0.800 66 K HN 0.060 nan 8.250 nan 0.000 0.486 67 I N -0.994 119.611 120.570 0.058 0.000 2.962 67 I HA 0.054 4.225 4.170 0.002 0.000 0.246 67 I C 0.351 176.479 176.117 0.018 0.000 1.091 67 I CA 0.155 61.495 61.300 0.066 0.000 1.469 67 I CB 0.187 38.252 38.000 0.107 0.000 1.324 67 I HN -0.186 nan 8.210 nan 0.000 0.461 68 L N 3.558 124.792 121.223 0.018 0.000 2.407 68 L HA 0.244 4.585 4.340 0.002 0.000 0.261 68 L C -1.497 175.403 176.870 0.051 0.000 1.108 68 L CA -1.171 53.617 54.840 -0.086 0.000 0.995 68 L CB 0.692 42.659 42.059 -0.154 0.000 1.349 68 L HN 0.024 nan 8.230 nan 0.000 0.423 69 P HA -0.117 nan 4.420 nan 0.000 0.220 69 P C 0.927 178.284 177.300 0.095 0.000 1.152 69 P CA 1.015 64.177 63.100 0.103 0.000 0.812 69 P CB 0.367 32.090 31.700 0.038 0.000 0.792 70 N N 0.184 118.879 118.700 -0.009 0.000 2.457 70 N HA 0.020 4.761 4.740 0.002 0.000 0.180 70 N C 0.958 176.422 175.510 -0.077 0.000 1.050 70 N CA 0.310 53.340 53.050 -0.033 0.000 0.906 70 N CB -0.510 37.938 38.487 -0.066 0.000 0.968 70 N HN -0.002 nan 8.380 nan 0.000 0.445 71 A N -0.247 122.482 122.820 -0.152 0.000 2.411 71 A HA 0.131 4.453 4.320 0.002 0.000 0.310 71 A C -0.153 177.250 177.584 -0.303 0.000 1.226 71 A CA 0.323 52.190 52.037 -0.283 0.000 0.982 71 A CB -0.115 18.614 19.000 -0.450 0.000 1.131 71 A HN 0.104 nan 8.150 nan 0.000 0.534 72 V N -0.321 119.373 119.914 -0.367 0.000 2.304 72 V HA 0.331 4.452 4.120 0.002 0.000 0.278 72 V C -1.257 174.658 176.094 -0.299 0.000 1.018 72 V CA -0.317 61.847 62.300 -0.226 0.000 0.814 72 V CB 0.045 31.803 31.823 -0.108 0.000 1.021 72 V HN 0.589 nan 8.190 nan 0.000 0.440 73 Y N 4.998 125.336 120.300 0.063 0.000 2.365 73 Y HA 0.622 5.173 4.550 0.002 0.000 0.340 73 Y C 0.197 176.183 175.900 0.143 0.000 1.016 73 Y CA -0.383 57.783 58.100 0.110 0.000 1.196 73 Y CB 1.055 39.612 38.460 0.161 0.000 1.167 73 Y HN 0.466 nan 8.280 nan 0.000 0.509 74 L N 6.631 128.004 121.223 0.251 0.000 2.365 74 L HA 0.502 4.843 4.340 0.002 0.000 0.273 74 L C -2.335 174.702 176.870 0.279 0.000 1.000 74 L CA -2.442 52.527 54.840 0.216 0.000 0.819 74 L CB 2.376 44.506 42.059 0.119 0.000 1.284 74 L HN 0.395 nan 8.230 nan 0.000 0.418 75 P HA 0.008 nan 4.420 nan 0.000 0.269 75 P C -0.647 176.760 177.300 0.178 0.000 1.209 75 P CA -0.264 63.054 63.100 0.364 0.000 0.776 75 P CB 1.021 32.888 31.700 0.279 0.000 0.876 76 M N 3.194 122.869 119.600 0.124 0.000 2.233 76 M HA 0.108 4.589 4.480 0.002 0.000 0.350 76 M C 0.636 176.896 176.300 -0.067 0.000 1.176 76 M CA 0.351 55.685 55.300 0.057 0.000 1.150 76 M CB 0.236 32.849 32.600 0.023 0.000 1.530 76 M HN 0.329 nan 8.290 nan 0.000 0.459 77 R N 2.874 123.188 120.500 -0.311 0.000 2.687 77 R HA 0.115 4.456 4.340 0.002 0.000 0.264 77 R C 0.271 175.955 176.300 -1.027 0.000 1.715 77 R CA -0.476 55.290 56.100 -0.558 0.000 1.633 77 R CB 0.581 30.584 30.300 -0.495 0.000 1.353 77 R HN 0.514 nan 8.270 nan 0.000 0.653 78 K N 1.661 121.724 120.400 -0.563 0.000 2.286 78 K HA -0.198 4.123 4.320 0.002 0.000 0.203 78 K C 0.842 177.265 176.600 -0.295 0.000 1.045 78 K CA 1.823 57.892 56.287 -0.364 0.000 0.935 78 K CB 0.388 32.830 32.500 -0.097 0.000 0.737 78 K HN 0.356 nan 8.250 nan 0.000 0.460 79 E N -0.673 119.348 120.200 -0.298 0.000 2.047 79 E HA -0.099 4.252 4.350 0.002 0.000 0.191 79 E C 1.987 178.468 176.600 -0.198 0.000 0.987 79 E CA 1.285 57.583 56.400 -0.170 0.000 0.799 79 E CB -0.409 29.213 29.700 -0.129 0.000 0.752 79 E HN 0.027 nan 8.360 nan 0.000 0.449 80 V N 0.872 120.565 119.914 -0.368 0.000 2.295 80 V HA -0.283 3.838 4.120 0.002 0.000 0.246 80 V C 1.964 177.982 176.094 -0.126 0.000 1.049 80 V CA 1.856 63.990 62.300 -0.277 0.000 1.024 80 V CB -0.679 30.931 31.823 -0.355 0.000 0.648 80 V HN 0.237 nan 8.190 nan 0.000 0.447 81 Y N 0.362 120.590 120.300 -0.121 0.000 2.133 81 Y HA -0.195 4.356 4.550 0.002 0.000 0.287 81 Y C 2.605 178.570 175.900 0.109 0.000 1.134 81 Y CA 0.994 59.017 58.100 -0.129 0.000 1.133 81 Y CB -1.558 36.755 38.460 -0.245 0.000 0.987 81 Y HN 0.246 nan 8.280 nan 0.000 0.502 82 Q N 0.601 120.546 119.800 0.242 0.000 2.142 82 Q HA -0.266 4.075 4.340 0.002 0.000 0.213 82 Q C 2.048 178.173 176.000 0.208 0.000 1.004 82 Q CA 2.392 58.334 55.803 0.232 0.000 0.883 82 Q CB -0.350 28.463 28.738 0.126 0.000 0.939 82 Q HN 0.401 nan 8.270 nan 0.000 0.413 83 Q N -0.634 119.249 119.800 0.138 0.000 2.050 83 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 83 Q C 2.273 178.368 176.000 0.158 0.000 0.980 83 Q CA 1.593 57.467 55.803 0.117 0.000 0.840 83 Q CB -0.691 28.087 28.738 0.067 0.000 0.898 83 Q HN 0.389 nan 8.270 nan 0.000 0.424 84 V N 1.056 121.084 119.914 0.190 0.000 2.217 84 V HA -0.321 3.800 4.120 0.002 0.000 0.248 84 V C 2.514 178.796 176.094 0.313 0.000 1.050 84 V CA 2.279 64.713 62.300 0.225 0.000 1.007 84 V CB -1.342 30.631 31.823 0.250 0.000 0.639 84 V HN 0.457 nan 8.190 nan 0.000 0.452 85 S N -0.491 115.537 115.700 0.546 0.000 2.393 85 S HA -0.363 4.108 4.470 0.002 0.000 0.234 85 S C 2.221 177.000 174.600 0.297 0.000 1.064 85 S CA 2.577 61.099 58.200 0.537 0.000 1.088 85 S CB -0.717 62.806 63.200 0.538 0.000 0.939 85 S HN 0.564 nan 8.310 nan 0.000 0.448 86 S N 0.297 116.135 115.700 0.231 0.000 2.420 86 S HA -0.071 4.400 4.470 0.002 0.000 0.237 86 S C 2.024 176.696 174.600 0.120 0.000 1.023 86 S CA 1.260 59.549 58.200 0.149 0.000 0.991 86 S CB -0.352 62.920 63.200 0.120 0.000 0.792 86 S HN 0.618 nan 8.310 nan 0.000 0.488 87 R N 0.095 120.670 120.500 0.125 0.000 2.066 87 R HA 0.174 4.515 4.340 0.002 0.000 0.224 87 R C 2.296 178.637 176.300 0.069 0.000 1.122 87 R CA 1.350 57.501 56.100 0.086 0.000 0.974 87 R CB -0.362 29.983 30.300 0.075 0.000 0.871 87 R HN 0.435 nan 8.270 nan 0.000 0.435 88 I N 0.568 121.176 120.570 0.064 0.000 2.226 88 I HA -0.288 3.883 4.170 0.002 0.000 0.245 88 I C 2.267 178.413 176.117 0.049 0.000 1.100 88 I CA 1.138 62.433 61.300 -0.008 0.000 1.374 88 I CB -0.214 37.676 38.000 -0.184 0.000 1.057 88 I HN 0.153 nan 8.210 nan 0.000 0.413 89 M N 0.973 120.643 119.600 0.116 0.000 2.149 89 M HA -0.222 4.259 4.480 0.002 0.000 0.261 89 M C 1.791 178.140 176.300 0.082 0.000 1.064 89 M CA 1.902 57.266 55.300 0.106 0.000 1.102 89 M CB -0.988 31.675 32.600 0.106 0.000 1.369 89 M HN 0.133 nan 8.290 nan 0.000 0.408 90 N N -0.632 118.113 118.700 0.077 0.000 2.166 90 N HA -0.066 4.675 4.740 0.002 0.000 0.186 90 N C 1.501 177.063 175.510 0.085 0.000 1.019 90 N CA 1.067 54.160 53.050 0.071 0.000 0.856 90 N CB -0.142 38.380 38.487 0.059 0.000 0.993 90 N HN 0.299 nan 8.380 nan 0.000 0.426 91 L N 0.212 121.491 121.223 0.093 0.000 1.955 91 L HA -0.201 4.140 4.340 0.002 0.000 0.213 91 L C 1.916 178.942 176.870 0.260 0.000 1.072 91 L CA 1.137 56.071 54.840 0.156 0.000 0.755 91 L CB -0.752 41.388 42.059 0.135 0.000 0.888 91 L HN 0.202 nan 8.230 nan 0.000 0.432 92 L N -0.509 120.815 121.223 0.169 0.000 2.151 92 L HA -0.278 4.063 4.340 0.002 0.000 0.215 92 L C 2.601 179.604 176.870 0.223 0.000 1.084 92 L CA 1.353 56.288 54.840 0.158 0.000 0.764 92 L CB -0.728 41.347 42.059 0.026 0.000 0.891 92 L HN 0.246 nan 8.230 nan 0.000 0.435 93 R N 0.269 120.861 120.500 0.153 0.000 2.241 93 R HA -0.199 4.142 4.340 0.002 0.000 0.224 93 R C 2.095 178.455 176.300 0.099 0.000 1.101 93 R CA 1.116 57.283 56.100 0.111 0.000 0.995 93 R CB -0.005 30.341 30.300 0.078 0.000 0.870 93 R HN 0.320 nan 8.270 nan 0.000 0.463 94 E N -1.360 118.908 120.200 0.114 0.000 2.340 94 E HA -0.058 4.293 4.350 0.002 0.000 0.194 94 E C 0.789 177.333 176.600 -0.094 0.000 0.996 94 E CA 0.806 57.191 56.400 -0.024 0.000 0.869 94 E CB -0.014 29.610 29.700 -0.127 0.000 0.835 94 E HN 0.430 nan 8.360 nan 0.000 0.493 95 Y N 0.064 120.370 120.300 0.010 0.000 2.337 95 Y HA 0.158 4.709 4.550 0.002 0.000 0.293 95 Y C 0.656 176.567 175.900 0.019 0.000 1.123 95 Y CA 0.877 58.984 58.100 0.012 0.000 1.201 95 Y CB 0.326 38.789 38.460 0.006 0.000 1.011 95 Y HN -0.010 nan 8.280 nan 0.000 0.545 96 S N -0.377 115.425 115.700 0.170 0.000 2.603 96 S HA 0.198 4.669 4.470 0.002 0.000 0.274 96 S C 0.392 175.042 174.600 0.084 0.000 1.168 96 S CA -0.866 57.400 58.200 0.110 0.000 0.963 96 S CB 1.770 65.039 63.200 0.114 0.000 1.078 96 S HN 0.264 nan 8.310 nan 0.000 0.477 97 E N 3.588 123.824 120.200 0.061 0.000 2.058 97 E HA -0.184 4.167 4.350 0.002 0.000 0.194 97 E C -0.170 176.464 176.600 0.056 0.000 0.997 97 E CA 1.110 57.541 56.400 0.050 0.000 0.801 97 E CB -0.631 29.092 29.700 0.038 0.000 0.746 97 E HN 0.781 nan 8.360 nan 0.000 0.450 98 K N 1.263 121.699 120.400 0.060 0.000 2.166 98 K HA 0.268 4.589 4.320 0.002 0.000 0.273 98 K C -0.304 176.344 176.600 0.081 0.000 1.095 98 K CA -0.177 56.148 56.287 0.063 0.000 0.985 98 K CB 0.053 32.589 32.500 0.060 0.000 1.172 98 K HN 0.103 nan 8.250 nan 0.000 0.401 99 I N 0.643 121.261 120.570 0.081 0.000 2.785 99 I HA 0.236 4.407 4.170 0.002 0.000 0.302 99 I C -1.280 174.898 176.117 0.102 0.000 1.069 99 I CA -0.550 60.809 61.300 0.097 0.000 1.045 99 I CB 1.973 40.024 38.000 0.085 0.000 1.236 99 I HN 0.522 nan 8.210 nan 0.000 0.429 100 E N 7.497 127.780 120.200 0.138 0.000 2.343 100 E HA 0.371 4.722 4.350 0.002 0.000 0.260 100 E C -1.652 175.048 176.600 0.167 0.000 0.908 100 E CA -0.491 55.998 56.400 0.149 0.000 0.814 100 E CB 0.972 30.776 29.700 0.173 0.000 1.302 100 E HN 0.631 nan 8.360 nan 0.000 0.408 101 I N 4.277 124.907 120.570 0.100 0.000 2.379 101 I HA 0.214 4.385 4.170 0.002 0.000 0.290 101 I C 1.071 177.228 176.117 0.067 0.000 1.063 101 I CA -0.155 61.178 61.300 0.055 0.000 1.351 101 I CB 1.312 39.328 38.000 0.027 0.000 1.410 101 I HN 0.627 nan 8.210 nan 0.000 0.505 102 A N 5.376 128.234 122.820 0.063 0.000 1.849 102 A HA 0.072 4.393 4.320 0.002 0.000 0.214 102 A C 1.327 178.918 177.584 0.011 0.000 1.269 102 A CA 1.150 53.238 52.037 0.084 0.000 0.605 102 A CB -0.334 18.761 19.000 0.158 0.000 0.937 102 A HN 0.714 nan 8.150 nan 0.000 0.461 103 S N -1.870 113.793 115.700 -0.061 0.000 2.721 103 S HA 0.504 4.975 4.470 0.002 0.000 0.296 103 S C 0.982 175.492 174.600 -0.150 0.000 1.093 103 S CA 0.082 58.232 58.200 -0.083 0.000 0.959 103 S CB 0.399 63.539 63.200 -0.099 0.000 1.301 103 S HN 0.440 nan 8.310 nan 0.000 0.550 104 I N 0.952 121.445 120.570 -0.129 0.000 3.111 104 I HA 0.001 4.172 4.170 0.002 0.000 0.272 104 I C 0.110 175.909 176.117 -0.531 0.000 1.268 104 I CA 1.192 62.425 61.300 -0.112 0.000 1.467 104 I CB -0.151 37.947 38.000 0.163 0.000 1.087 104 I HN 0.783 nan 8.210 nan 0.000 0.467 105 D N -0.249 119.658 120.400 -0.822 0.000 2.895 105 D HA 0.256 4.897 4.640 0.002 0.000 0.350 105 D C -0.265 175.173 176.300 -1.437 0.000 1.389 105 D CA -0.226 52.749 54.000 -1.709 0.000 0.812 105 D CB 0.105 40.121 40.800 -1.307 0.000 1.164 105 D HN 0.272 nan 8.370 nan 0.000 0.455 106 E N -0.593 119.013 120.200 -0.990 0.000 2.412 106 E HA 0.758 5.109 4.350 0.002 0.000 0.279 106 E C -1.762 174.554 176.600 -0.474 0.000 0.984 106 E CA -1.204 54.784 56.400 -0.686 0.000 0.788 106 E CB 2.424 31.908 29.700 -0.361 0.000 1.277 106 E HN 0.224 nan 8.360 nan 0.000 0.455 107 A N 1.560 124.073 122.820 -0.512 0.000 2.573 107 A HA 0.481 4.802 4.320 0.002 0.000 0.299 107 A C -2.227 175.203 177.584 -0.257 0.000 1.060 107 A CA -0.645 51.249 52.037 -0.239 0.000 0.736 107 A CB 0.470 19.397 19.000 -0.122 0.000 1.280 107 A HN 0.489 nan 8.150 nan 0.000 0.401 108 Y N 2.163 122.505 120.300 0.070 0.000 2.342 108 Y HA 0.629 5.180 4.550 0.002 0.000 0.334 108 Y C 0.226 176.175 175.900 0.082 0.000 1.067 108 Y CA -0.620 57.568 58.100 0.146 0.000 1.128 108 Y CB 1.577 40.152 38.460 0.190 0.000 1.200 108 Y HN 0.516 nan 8.280 nan 0.000 0.464 109 L N 3.670 125.034 121.223 0.234 0.000 2.346 109 L HA 0.335 4.676 4.340 0.002 0.000 0.276 109 L C -0.730 176.229 176.870 0.148 0.000 1.006 109 L CA -0.584 54.345 54.840 0.147 0.000 0.817 109 L CB 1.928 44.034 42.059 0.077 0.000 1.272 109 L HN 0.674 nan 8.230 nan 0.000 0.421 110 D N 4.096 124.567 120.400 0.119 0.000 2.381 110 D HA 0.308 4.949 4.640 0.002 0.000 0.235 110 D C 0.512 176.864 176.300 0.088 0.000 1.068 110 D CA -0.313 53.747 54.000 0.101 0.000 0.832 110 D CB 1.428 42.280 40.800 0.085 0.000 1.101 110 D HN 0.563 nan 8.370 nan 0.000 0.515 111 I N 0.672 121.292 120.570 0.084 0.000 4.009 111 I HA 0.114 4.285 4.170 0.002 0.000 0.331 111 I C 1.249 177.412 176.117 0.077 0.000 1.462 111 I CA -0.506 60.842 61.300 0.080 0.000 1.117 111 I CB 0.308 38.355 38.000 0.079 0.000 1.091 111 I HN 0.021 nan 8.210 nan 0.000 0.410 112 S N 2.277 118.023 115.700 0.077 0.000 2.426 112 S HA -0.285 4.186 4.470 0.002 0.000 0.259 112 S C 0.731 175.370 174.600 0.066 0.000 1.096 112 S CA 2.552 60.797 58.200 0.075 0.000 1.219 112 S CB -0.490 62.749 63.200 0.065 0.000 1.124 112 S HN 0.602 nan 8.310 nan 0.000 0.436 113 D N 0.445 120.879 120.400 0.056 0.000 2.894 113 D HA 0.267 4.908 4.640 0.002 0.000 0.248 113 D C 0.370 176.699 176.300 0.048 0.000 1.291 113 D CA 0.035 54.064 54.000 0.048 0.000 0.840 113 D CB 0.367 41.190 40.800 0.038 0.000 1.044 113 D HN 0.091 nan 8.370 nan 0.000 0.484 114 K N -0.140 120.294 120.400 0.057 0.000 2.637 114 K HA 0.241 4.562 4.320 0.002 0.000 0.184 114 K C -0.928 175.712 176.600 0.066 0.000 1.200 114 K CA -0.103 56.218 56.287 0.057 0.000 1.122 114 K CB 1.949 34.486 32.500 0.061 0.000 0.926 114 K HN -0.079 nan 8.250 nan 0.000 0.535 115 V N 0.866 120.822 119.914 0.070 0.000 2.817 115 V HA 0.240 4.361 4.120 0.002 0.000 0.303 115 V C 0.592 176.735 176.094 0.082 0.000 1.151 115 V CA -0.728 61.620 62.300 0.080 0.000 0.929 115 V CB 2.744 34.622 31.823 0.092 0.000 1.030 115 V HN 0.002 nan 8.190 nan 0.000 0.427 116 R N 2.849 123.396 120.500 0.077 0.000 2.093 116 R HA 0.123 4.464 4.340 0.002 0.000 0.224 116 R C 0.397 176.746 176.300 0.082 0.000 1.101 116 R CA 1.999 58.139 56.100 0.067 0.000 0.979 116 R CB 0.077 30.408 30.300 0.051 0.000 0.877 116 R HN 0.936 nan 8.270 nan 0.000 0.441 117 D N -3.665 116.805 120.400 0.118 0.000 2.779 117 D HA -0.051 4.590 4.640 0.002 0.000 0.331 117 D C 0.274 176.749 176.300 0.291 0.000 1.331 117 D CA -0.634 53.461 54.000 0.158 0.000 0.866 117 D CB -0.447 40.397 40.800 0.073 0.000 1.409 117 D HN 0.031 nan 8.370 nan 0.000 0.486 118 Y N -0.270 120.053 120.300 0.038 0.000 2.639 118 Y HA -0.044 4.507 4.550 0.002 0.000 0.297 118 Y C 2.631 178.571 175.900 0.067 0.000 1.151 118 Y CA 0.226 58.360 58.100 0.057 0.000 1.335 118 Y CB 0.308 38.793 38.460 0.042 0.000 0.994 118 Y HN 0.174 nan 8.280 nan 0.000 0.548 119 R N 1.368 121.985 120.500 0.195 0.000 2.055 119 R HA -0.143 4.199 4.340 0.002 0.000 0.228 119 R C 1.736 178.117 176.300 0.136 0.000 1.143 119 R CA 1.783 57.952 56.100 0.115 0.000 0.945 119 R CB -0.095 30.244 30.300 0.066 0.000 0.841 119 R HN 0.466 nan 8.270 nan 0.000 0.429 120 E N -0.439 119.835 120.200 0.123 0.000 2.511 120 E HA 0.014 4.365 4.350 0.002 0.000 0.196 120 E C 1.184 177.855 176.600 0.119 0.000 1.066 120 E CA 0.530 56.998 56.400 0.113 0.000 0.871 120 E CB 0.363 30.116 29.700 0.088 0.000 0.863 120 E HN 0.344 nan 8.360 nan 0.000 0.520 121 A N 0.891 123.792 122.820 0.136 0.000 1.943 121 A HA -0.041 4.280 4.320 0.002 0.000 0.213 121 A C 1.857 179.499 177.584 0.096 0.000 1.181 121 A CA 0.369 52.462 52.037 0.093 0.000 0.653 121 A CB -0.603 18.429 19.000 0.054 0.000 0.833 121 A HN 0.397 nan 8.150 nan 0.000 0.451 122 Y N 1.093 121.396 120.300 0.004 0.000 2.293 122 Y HA -0.127 4.424 4.550 0.002 0.000 0.291 122 Y C 2.147 178.048 175.900 0.001 0.000 1.137 122 Y CA 1.738 59.836 58.100 -0.004 0.000 1.202 122 Y CB -0.023 38.445 38.460 0.013 0.000 0.990 122 Y HN 0.303 nan 8.280 nan 0.000 0.537 123 N N 0.148 118.986 118.700 0.231 0.000 2.331 123 N HA -0.130 4.611 4.740 0.002 0.000 0.180 123 N C 1.627 177.163 175.510 0.044 0.000 1.019 123 N CA 0.930 54.065 53.050 0.142 0.000 0.881 123 N CB -0.086 38.482 38.487 0.135 0.000 0.972 123 N HN 0.349 nan 8.380 nan 0.000 0.435 124 L N 1.019 122.263 121.223 0.035 0.000 2.179 124 L HA 0.131 4.473 4.340 0.002 0.000 0.208 124 L C 2.183 179.005 176.870 -0.081 0.000 1.096 124 L CA 1.163 56.010 54.840 0.012 0.000 0.779 124 L CB -1.082 41.003 42.059 0.044 0.000 0.922 124 L HN 0.024 nan 8.230 nan 0.000 0.443 125 G N -0.478 108.247 108.800 -0.125 0.000 2.442 125 G HA2 -0.242 3.719 3.960 0.002 0.000 0.219 125 G HA3 -0.242 3.719 3.960 0.002 0.000 0.219 125 G C 1.599 176.370 174.900 -0.215 0.000 1.141 125 G CA 1.152 46.134 45.100 -0.196 0.000 0.763 125 G HN 0.407 nan 8.290 nan 0.000 0.554 126 L N -0.128 120.972 121.223 -0.205 0.000 1.988 126 L HA -0.019 4.322 4.340 0.002 0.000 0.207 126 L C 2.733 179.542 176.870 -0.100 0.000 1.071 126 L CA 1.524 56.270 54.840 -0.158 0.000 0.744 126 L CB -0.542 41.449 42.059 -0.115 0.000 0.893 126 L HN 0.280 nan 8.230 nan 0.000 0.433 127 E N 0.382 120.550 120.200 -0.053 0.000 2.187 127 E HA -0.262 4.089 4.350 0.002 0.000 0.199 127 E C 2.087 178.654 176.600 -0.054 0.000 1.004 127 E CA 1.392 57.792 56.400 -0.000 0.000 0.813 127 E CB 0.037 29.783 29.700 0.076 0.000 0.736 127 E HN 0.490 nan 8.360 nan 0.000 0.468 128 I N 0.074 120.526 120.570 -0.196 0.000 2.405 128 I HA -0.168 4.003 4.170 0.002 0.000 0.236 128 I C 2.565 178.538 176.117 -0.240 0.000 1.071 128 I CA 0.508 61.582 61.300 -0.377 0.000 1.398 128 I CB -0.318 37.373 38.000 -0.516 0.000 1.162 128 I HN -0.021 nan 8.210 nan 0.000 0.432 129 K N 1.133 121.405 120.400 -0.213 0.000 2.385 129 K HA -0.261 4.061 4.320 0.002 0.000 0.202 129 K C 1.378 177.900 176.600 -0.130 0.000 1.044 129 K CA 1.889 58.073 56.287 -0.172 0.000 0.933 129 K CB -0.198 32.203 32.500 -0.164 0.000 0.744 129 K HN 0.470 nan 8.250 nan 0.000 0.479 130 N N -0.674 117.961 118.700 -0.107 0.000 2.414 130 N HA -0.070 4.671 4.740 0.002 0.000 0.189 130 N C 1.474 176.953 175.510 -0.050 0.000 1.039 130 N CA 0.252 53.263 53.050 -0.066 0.000 0.889 130 N CB -0.007 38.456 38.487 -0.040 0.000 1.085 130 N HN -0.035 nan 8.380 nan 0.000 0.442 131 K N 1.709 122.090 120.400 -0.032 0.000 2.207 131 K HA -0.156 4.165 4.320 0.002 0.000 0.208 131 K C 1.639 178.222 176.600 -0.028 0.000 1.046 131 K CA 1.155 57.445 56.287 0.005 0.000 0.929 131 K CB -0.284 32.258 32.500 0.071 0.000 0.720 131 K HN 0.208 nan 8.250 nan 0.000 0.463 132 I N -0.513 120.009 120.570 -0.080 0.000 2.110 132 I HA -0.240 3.931 4.170 0.002 0.000 0.236 132 I C 1.952 178.017 176.117 -0.086 0.000 1.068 132 I CA 0.839 62.071 61.300 -0.113 0.000 1.333 132 I CB -0.190 37.695 38.000 -0.193 0.000 1.054 132 I HN 0.195 nan 8.210 nan 0.000 0.402 133 L N 0.477 121.654 121.223 -0.076 0.000 2.351 133 L HA -0.132 4.209 4.340 0.002 0.000 0.220 133 L C 0.457 177.311 176.870 -0.027 0.000 1.127 133 L CA 1.841 56.652 54.840 -0.047 0.000 0.786 133 L CB -0.327 41.708 42.059 -0.039 0.000 0.914 133 L HN 0.207 nan 8.230 nan 0.000 0.443 134 E N -0.626 119.559 120.200 -0.024 0.000 2.908 134 E HA 0.218 4.569 4.350 0.002 0.000 0.291 134 E C -0.095 176.501 176.600 -0.006 0.000 1.154 134 E CA 0.015 56.408 56.400 -0.011 0.000 0.784 134 E CB 0.770 30.466 29.700 -0.006 0.000 1.500 134 E HN 0.261 nan 8.360 nan 0.000 0.382 135 K N 0.506 120.902 120.400 -0.007 0.000 1.636 135 K HA 0.031 4.352 4.320 0.002 0.000 0.111 135 K C 0.205 176.804 176.600 -0.002 0.000 2.185 135 K CA 0.279 56.566 56.287 -0.000 0.000 1.003 135 K CB 0.434 32.935 32.500 0.003 0.000 2.340 135 K HN -0.023 nan 8.250 nan 0.000 0.365 136 E N 0.637 120.830 120.200 -0.012 0.000 2.703 136 E HA 0.128 4.479 4.350 0.002 0.000 0.214 136 E C -0.705 175.890 176.600 -0.009 0.000 0.944 136 E CA 0.026 56.421 56.400 -0.008 0.000 1.299 136 E CB 0.993 30.678 29.700 -0.024 0.000 1.189 136 E HN 0.262 nan 8.360 nan 0.000 0.597 137 K N 1.086 121.478 120.400 -0.013 0.000 3.016 137 K HA -0.173 4.148 4.320 0.002 0.000 0.262 137 K C -0.148 176.449 176.600 -0.006 0.000 1.043 137 K CA 0.611 56.894 56.287 -0.007 0.000 0.761 137 K CB -0.943 31.558 32.500 0.002 0.000 1.230 137 K HN 0.086 nan 8.250 nan 0.000 0.485 138 I N 1.245 121.799 120.570 -0.027 0.000 2.404 138 I HA 0.099 4.270 4.170 0.002 0.000 0.293 138 I C 1.172 177.268 176.117 -0.035 0.000 0.992 138 I CA -0.353 60.932 61.300 -0.024 0.000 1.149 138 I CB 1.491 39.458 38.000 -0.055 0.000 1.315 138 I HN 0.142 nan 8.210 nan 0.000 0.446 139 T N 5.652 120.231 114.554 0.041 0.000 2.904 139 T HA 0.653 5.004 4.350 0.002 0.000 0.290 139 T C -0.205 174.514 174.700 0.032 0.000 1.018 139 T CA -0.324 61.804 62.100 0.045 0.000 1.075 139 T CB 1.207 70.151 68.868 0.127 0.000 0.986 139 T HN 0.544 nan 8.240 nan 0.000 0.523 140 V N 0.056 119.956 119.914 -0.023 0.000 3.188 140 V HA 0.783 4.904 4.120 0.002 0.000 0.305 140 V C -0.450 175.620 176.094 -0.040 0.000 1.232 140 V CA -0.935 61.350 62.300 -0.025 0.000 1.043 140 V CB 1.706 33.457 31.823 -0.120 0.000 1.068 140 V HN 0.958 nan 8.190 nan 0.000 0.439 141 T N 2.120 116.660 114.554 -0.024 0.000 2.779 141 T HA 0.688 5.039 4.350 0.002 0.000 0.280 141 T C -0.482 174.183 174.700 -0.058 0.000 0.987 141 T CA -0.238 61.841 62.100 -0.035 0.000 0.966 141 T CB 1.313 70.186 68.868 0.008 0.000 0.933 141 T HN 0.752 nan 8.240 nan 0.000 0.442 142 V N 2.793 122.665 119.914 -0.070 0.000 2.547 142 V HA 0.855 4.976 4.120 0.002 0.000 0.299 142 V C 0.641 176.741 176.094 0.010 0.000 1.040 142 V CA -0.582 61.675 62.300 -0.071 0.000 0.913 142 V CB 1.924 33.669 31.823 -0.130 0.000 0.992 142 V HN 0.994 nan 8.190 nan 0.000 0.449 143 G N 3.894 112.749 108.800 0.091 0.000 2.542 143 G HA2 0.805 4.766 3.960 0.002 0.000 0.311 143 G HA3 0.805 4.766 3.960 0.002 0.000 0.311 143 G C -1.325 173.634 174.900 0.097 0.000 1.298 143 G CA -0.494 44.684 45.100 0.130 0.000 0.973 143 G HN 0.563 nan 8.290 nan 0.000 0.487 144 I N 0.757 121.347 120.570 0.033 0.000 2.686 144 I HA 0.702 4.873 4.170 0.002 0.000 0.295 144 I C -0.027 176.028 176.117 -0.103 0.000 1.114 144 I CA -0.759 60.511 61.300 -0.050 0.000 1.038 144 I CB 2.344 40.254 38.000 -0.150 0.000 1.238 144 I HN 0.671 nan 8.210 nan 0.000 0.420 145 S N 3.292 118.927 115.700 -0.108 0.000 2.806 145 S HA 0.310 4.781 4.470 0.002 0.000 0.294 145 S C -0.386 174.250 174.600 0.060 0.000 1.239 145 S CA -0.467 57.710 58.200 -0.038 0.000 1.052 145 S CB 1.440 64.708 63.200 0.114 0.000 1.332 145 S HN 0.606 nan 8.310 nan 0.000 0.516 146 K N 0.960 121.447 120.400 0.145 0.000 2.393 146 K HA 0.223 4.544 4.320 0.002 0.000 0.193 146 K C -0.258 176.438 176.600 0.161 0.000 1.026 146 K CA 0.610 56.993 56.287 0.159 0.000 1.064 146 K CB -0.406 32.163 32.500 0.115 0.000 0.833 146 K HN 0.661 nan 8.250 nan 0.000 0.521 147 N N -2.296 116.527 118.700 0.204 0.000 2.927 147 N HA 0.102 4.843 4.740 0.002 0.000 0.248 147 N C 0.078 175.714 175.510 0.209 0.000 1.443 147 N CA -0.717 52.468 53.050 0.225 0.000 0.870 147 N CB 0.684 39.369 38.487 0.330 0.000 1.444 147 N HN -0.372 nan 8.380 nan 0.000 0.519 148 K N -0.346 120.132 120.400 0.131 0.000 2.063 148 K HA -0.084 4.237 4.320 0.002 0.000 0.208 148 K C 1.314 177.954 176.600 0.067 0.000 1.048 148 K CA 1.796 58.101 56.287 0.031 0.000 0.928 148 K CB -0.441 31.803 32.500 -0.427 0.000 0.713 148 K HN 0.342 nan 8.250 nan 0.000 0.442 149 V N 0.891 120.785 119.914 -0.032 0.000 2.307 149 V HA -0.207 3.914 4.120 0.002 0.000 0.245 149 V C 2.066 178.006 176.094 -0.257 0.000 1.045 149 V CA 1.727 63.881 62.300 -0.242 0.000 1.024 149 V CB -0.602 30.873 31.823 -0.580 0.000 0.651 149 V HN 0.145 nan 8.190 nan 0.000 0.449 150 F N 0.644 120.547 119.950 -0.078 0.000 2.259 150 F HA -0.006 4.521 4.527 0.000 0.000 0.298 150 F C 2.437 178.217 175.800 -0.032 0.000 1.088 150 F CA 1.091 59.059 58.000 -0.052 0.000 1.358 150 F CB -0.652 38.337 39.000 -0.019 0.000 1.040 150 F HN 0.074 nan 8.300 nan 0.000 0.505 151 A N 0.020 122.943 122.820 0.172 0.000 1.933 151 A HA -0.241 4.081 4.320 0.002 0.000 0.218 151 A C 2.189 179.770 177.584 -0.004 0.000 1.175 151 A CA 1.791 53.910 52.037 0.136 0.000 0.628 151 A CB -0.667 18.473 19.000 0.233 0.000 0.814 151 A HN 0.344 nan 8.150 nan 0.000 0.444 152 K N -0.360 119.875 120.400 -0.275 0.000 2.288 152 K HA 0.038 4.359 4.320 0.002 0.000 0.201 152 K C 1.573 178.008 176.600 -0.276 0.000 1.048 152 K CA 0.947 56.800 56.287 -0.725 0.000 0.956 152 K CB -0.208 31.765 32.500 -0.878 0.000 0.746 152 K HN 0.563 nan 8.250 nan 0.000 0.461 153 I N 0.363 120.854 120.570 -0.131 0.000 2.480 153 I HA -0.108 4.063 4.170 0.002 0.000 0.251 153 I C 2.339 178.466 176.117 0.015 0.000 1.124 153 I CA 0.716 61.981 61.300 -0.058 0.000 1.444 153 I CB -0.344 37.626 38.000 -0.050 0.000 1.098 153 I HN 0.140 nan 8.210 nan 0.000 0.428 154 A N 1.082 123.934 122.820 0.054 0.000 2.019 154 A HA -0.103 4.218 4.320 0.002 0.000 0.219 154 A C 2.475 180.103 177.584 0.073 0.000 1.164 154 A CA 1.806 53.887 52.037 0.073 0.000 0.644 154 A CB -0.527 18.524 19.000 0.086 0.000 0.805 154 A HN 0.435 nan 8.150 nan 0.000 0.449 155 A N -0.812 122.068 122.820 0.100 0.000 2.016 155 A HA -0.066 4.255 4.320 0.002 0.000 0.217 155 A C 1.819 179.462 177.584 0.097 0.000 1.162 155 A CA 1.361 53.482 52.037 0.139 0.000 0.662 155 A CB -0.299 18.903 19.000 0.336 0.000 0.812 155 A HN 0.461 nan 8.150 nan 0.000 0.450 156 D N -0.288 120.151 120.400 0.065 0.000 2.123 156 D HA -0.091 4.550 4.640 0.002 0.000 0.200 156 D C 2.025 178.348 176.300 0.039 0.000 0.976 156 D CA 1.315 55.343 54.000 0.047 0.000 0.831 156 D CB -0.119 40.688 40.800 0.012 0.000 0.974 156 D HN 0.473 nan 8.370 nan 0.000 0.469 157 M N 0.530 120.150 119.600 0.033 0.000 2.099 157 M HA -0.084 4.397 4.480 0.002 0.000 0.262 157 M C 2.258 178.570 176.300 0.019 0.000 1.067 157 M CA 1.239 56.555 55.300 0.027 0.000 1.124 157 M CB -0.108 32.511 32.600 0.032 0.000 1.353 157 M HN -0.099 nan 8.290 nan 0.000 0.410 158 A N 1.116 123.950 122.820 0.022 0.000 2.206 158 A HA -0.039 4.282 4.320 0.002 0.000 0.211 158 A C 0.986 178.555 177.584 -0.024 0.000 1.158 158 A CA 0.265 52.305 52.037 0.005 0.000 0.761 158 A CB -0.768 18.240 19.000 0.014 0.000 0.801 158 A HN 0.523 nan 8.150 nan 0.000 0.473 159 K N 0.928 121.321 120.400 -0.012 0.000 2.202 159 K HA 0.432 4.753 4.320 0.002 0.000 0.264 159 K C -2.682 173.833 176.600 -0.140 0.000 1.010 159 K CA -1.291 54.968 56.287 -0.047 0.000 0.940 159 K CB 0.532 33.057 32.500 0.043 0.000 0.983 159 K HN 0.058 nan 8.250 nan 0.000 0.475 160 P HA 0.118 nan 4.420 nan 0.000 0.283 160 P C -0.855 176.282 177.300 -0.270 0.000 1.278 160 P CA -0.534 62.337 63.100 -0.381 0.000 0.834 160 P CB 0.534 31.662 31.700 -0.954 0.000 1.150 161 N N -1.395 117.191 118.700 -0.190 0.000 2.710 161 N HA -0.138 4.603 4.740 0.002 0.000 0.249 161 N C 0.104 175.552 175.510 -0.104 0.000 1.059 161 N CA 1.306 54.282 53.050 -0.124 0.000 0.720 161 N CB -1.342 37.063 38.487 -0.138 0.000 0.983 161 N HN 0.772 nan 8.380 nan 0.000 0.544 162 G N -0.511 108.235 108.800 -0.090 0.000 3.251 162 G HA2 0.830 4.791 3.960 0.002 0.000 0.248 162 G HA3 0.830 4.791 3.960 0.002 0.000 0.248 162 G C -0.591 174.262 174.900 -0.079 0.000 1.320 162 G CA -0.172 44.883 45.100 -0.074 0.000 0.982 162 G HN 0.622 nan 8.290 nan 0.000 0.575 163 I N -1.496 119.033 120.570 -0.069 0.000 2.800 163 I HA 0.673 4.844 4.170 0.002 0.000 0.294 163 I C -1.987 174.122 176.117 -0.013 0.000 1.538 163 I CA -0.827 60.417 61.300 -0.094 0.000 1.010 163 I CB 2.206 40.055 38.000 -0.251 0.000 1.381 163 I HN 0.688 nan 8.210 nan 0.000 0.462 164 K N 4.777 125.195 120.400 0.029 0.000 2.522 164 K HA 0.820 5.141 4.320 0.002 0.000 0.275 164 K C -2.185 174.479 176.600 0.106 0.000 1.006 164 K CA -0.673 55.674 56.287 0.100 0.000 0.890 164 K CB 2.713 35.258 32.500 0.075 0.000 1.475 164 K HN 0.454 nan 8.250 nan 0.000 0.441 165 V N 2.881 122.869 119.914 0.123 0.000 2.612 165 V HA 0.387 4.508 4.120 0.002 0.000 0.301 165 V C -0.729 175.421 176.094 0.093 0.000 1.059 165 V CA -0.666 61.681 62.300 0.079 0.000 0.886 165 V CB 1.670 33.566 31.823 0.121 0.000 1.007 165 V HN 0.641 nan 8.190 nan 0.000 0.426 166 I N 6.120 126.734 120.570 0.074 0.000 2.276 166 I HA 0.247 4.418 4.170 0.002 0.000 0.290 166 I C 0.305 176.532 176.117 0.183 0.000 1.109 166 I CA -0.391 60.972 61.300 0.104 0.000 1.229 166 I CB 0.551 38.611 38.000 0.100 0.000 1.452 166 I HN 0.684 nan 8.210 nan 0.000 0.497 167 D N 4.011 124.552 120.400 0.236 0.000 2.371 167 D HA 0.014 4.655 4.640 0.002 0.000 0.242 167 D C 0.367 176.700 176.300 0.055 0.000 1.218 167 D CA -0.377 53.788 54.000 0.274 0.000 0.945 167 D CB 1.072 41.945 40.800 0.121 0.000 1.137 167 D HN 0.310 nan 8.370 nan 0.000 0.464 168 D N -0.228 120.147 120.400 -0.041 0.000 2.104 168 D HA -0.207 4.434 4.640 0.002 0.000 0.194 168 D C 1.599 177.847 176.300 -0.086 0.000 0.994 168 D CA 1.148 55.092 54.000 -0.094 0.000 0.830 168 D CB -0.102 40.626 40.800 -0.119 0.000 0.959 168 D HN 0.577 nan 8.370 nan 0.000 0.452 169 E N 0.815 120.973 120.200 -0.069 0.000 2.153 169 E HA -0.211 4.140 4.350 0.002 0.000 0.194 169 E C 1.655 178.232 176.600 -0.039 0.000 0.988 169 E CA 0.884 57.252 56.400 -0.053 0.000 0.811 169 E CB 0.099 29.772 29.700 -0.046 0.000 0.746 169 E HN 0.387 nan 8.360 nan 0.000 0.466 170 E N -0.111 120.072 120.200 -0.028 0.000 2.112 170 E HA -0.080 4.271 4.350 0.002 0.000 0.190 170 E C 2.242 178.821 176.600 -0.035 0.000 0.979 170 E CA 0.575 56.968 56.400 -0.012 0.000 0.814 170 E CB 0.262 29.974 29.700 0.019 0.000 0.762 170 E HN 0.114 nan 8.360 nan 0.000 0.460 171 V N 1.975 121.831 119.914 -0.097 0.000 2.231 171 V HA -0.324 3.797 4.120 0.002 0.000 0.248 171 V C 2.223 178.247 176.094 -0.117 0.000 1.054 171 V CA 1.971 64.144 62.300 -0.211 0.000 1.015 171 V CB -0.451 31.113 31.823 -0.432 0.000 0.638 171 V HN 0.229 nan 8.190 nan 0.000 0.444 172 K N -0.591 119.750 120.400 -0.098 0.000 2.173 172 K HA -0.263 4.058 4.320 0.002 0.000 0.207 172 K C 2.373 178.964 176.600 -0.015 0.000 1.046 172 K CA 1.695 57.953 56.287 -0.048 0.000 0.929 172 K CB -0.277 32.197 32.500 -0.044 0.000 0.720 172 K HN 0.345 nan 8.250 nan 0.000 0.453 173 R N 1.046 121.538 120.500 -0.013 0.000 2.062 173 R HA -0.042 4.299 4.340 0.002 0.000 0.229 173 R C 2.330 178.645 176.300 0.025 0.000 1.128 173 R CA 0.929 57.032 56.100 0.005 0.000 0.960 173 R CB -0.184 30.119 30.300 0.003 0.000 0.855 173 R HN 0.152 nan 8.270 nan 0.000 0.432 174 L N 0.799 122.048 121.223 0.044 0.000 2.042 174 L HA -0.184 4.157 4.340 0.002 0.000 0.210 174 L C 2.274 179.202 176.870 0.097 0.000 1.076 174 L CA 1.223 56.114 54.840 0.085 0.000 0.749 174 L CB -0.273 41.878 42.059 0.154 0.000 0.893 174 L HN 0.309 nan 8.230 nan 0.000 0.432 175 I N -0.477 120.160 120.570 0.111 0.000 2.953 175 I HA -0.289 3.882 4.170 0.002 0.000 0.271 175 I C 2.238 178.385 176.117 0.050 0.000 1.286 175 I CA 1.060 62.420 61.300 0.101 0.000 1.449 175 I CB -0.348 37.709 38.000 0.094 0.000 1.086 175 I HN 0.370 nan 8.210 nan 0.000 0.483 176 R N 0.008 120.531 120.500 0.037 0.000 2.140 176 R HA 0.080 4.421 4.340 0.002 0.000 0.200 176 R C 1.886 178.199 176.300 0.020 0.000 1.069 176 R CA 0.292 56.406 56.100 0.023 0.000 1.088 176 R CB -0.105 30.204 30.300 0.015 0.000 1.012 176 R HN 0.161 nan 8.270 nan 0.000 0.500 177 E N 1.296 121.510 120.200 0.024 0.000 2.086 177 E HA -0.024 4.327 4.350 0.002 0.000 0.190 177 E C 0.243 176.854 176.600 0.019 0.000 0.975 177 E CA 0.138 56.550 56.400 0.019 0.000 0.813 177 E CB -0.031 29.681 29.700 0.020 0.000 0.768 177 E HN -0.069 nan 8.360 nan 0.000 0.457 178 L N 2.214 123.455 121.223 0.029 0.000 2.578 178 L HA 0.036 4.377 4.340 0.002 0.000 0.279 178 L C 0.065 176.938 176.870 0.006 0.000 1.227 178 L CA 0.255 55.108 54.840 0.021 0.000 0.900 178 L CB 0.158 42.237 42.059 0.033 0.000 1.144 178 L HN 0.104 nan 8.230 nan 0.000 0.496 179 D N 4.042 124.441 120.400 -0.002 0.000 2.568 179 D HA 0.281 4.922 4.640 0.002 0.000 0.219 179 D C 1.291 177.584 176.300 -0.012 0.000 1.239 179 D CA -0.103 53.894 54.000 -0.006 0.000 1.096 179 D CB -0.389 40.410 40.800 -0.002 0.000 1.198 179 D HN 0.431 nan 8.370 nan 0.000 0.620 180 I N 0.360 120.924 120.570 -0.009 0.000 4.758 180 I HA -0.332 3.839 4.170 0.002 0.000 0.046 180 I C 2.227 178.336 176.117 -0.014 0.000 0.672 180 I CA 1.796 63.090 61.300 -0.010 0.000 1.020 180 I CB -0.549 37.446 38.000 -0.008 0.000 0.912 180 I HN 0.534 nan 8.210 nan 0.000 0.408 181 A N -0.049 122.763 122.820 -0.013 0.000 2.209 181 A HA -0.121 4.200 4.320 0.002 0.000 0.212 181 A C 1.454 179.025 177.584 -0.022 0.000 1.158 181 A CA 1.042 53.070 52.037 -0.016 0.000 0.742 181 A CB -0.676 18.315 19.000 -0.015 0.000 0.790 181 A HN 0.618 nan 8.150 nan 0.000 0.472 182 D N 0.293 120.680 120.400 -0.023 0.000 2.368 182 D HA 0.042 4.683 4.640 0.002 0.000 0.250 182 D C -0.215 176.056 176.300 -0.048 0.000 1.142 182 D CA 0.493 54.476 54.000 -0.029 0.000 0.925 182 D CB 0.025 40.812 40.800 -0.021 0.000 0.896 182 D HN 0.194 nan 8.370 nan 0.000 0.525 183 V N 1.964 121.850 119.914 -0.047 0.000 2.350 183 V HA 0.184 4.305 4.120 0.002 0.000 0.276 183 V C -2.142 173.926 176.094 -0.043 0.000 1.028 183 V CA -1.908 60.354 62.300 -0.062 0.000 0.860 183 V CB 1.291 33.087 31.823 -0.044 0.000 0.990 183 V HN -0.165 nan 8.190 nan 0.000 0.453 184 P HA 0.196 nan 4.420 nan 0.000 0.257 184 P C 1.036 178.307 177.300 -0.049 0.000 1.189 184 P CA 1.528 64.588 63.100 -0.066 0.000 0.780 184 P CB 0.325 31.961 31.700 -0.105 0.000 0.772 185 G N 3.389 112.136 108.800 -0.089 0.000 2.352 185 G HA2 -0.170 3.791 3.960 0.002 0.000 0.204 185 G HA3 -0.170 3.791 3.960 0.002 0.000 0.204 185 G C -0.054 174.778 174.900 -0.113 0.000 1.004 185 G CA -0.580 44.420 45.100 -0.167 0.000 0.648 185 G HN 0.432 nan 8.290 nan 0.000 0.491 186 I N 3.115 123.657 120.570 -0.046 0.000 2.297 186 I HA 0.558 4.729 4.170 0.002 0.000 0.291 186 I C 1.271 177.370 176.117 -0.031 0.000 1.033 186 I CA -0.689 60.596 61.300 -0.025 0.000 1.253 186 I CB 0.151 38.156 38.000 0.008 0.000 1.396 186 I HN 0.197 nan 8.210 nan 0.000 0.476 187 G N 4.665 113.444 108.800 -0.034 0.000 2.547 187 G HA2 0.216 4.177 3.960 0.002 0.000 0.291 187 G HA3 0.216 4.177 3.960 0.002 0.000 0.291 187 G C 0.921 175.807 174.900 -0.023 0.000 1.211 187 G CA -0.371 44.711 45.100 -0.030 0.000 0.950 187 G HN 0.696 nan 8.290 nan 0.000 0.504 188 N N -0.196 118.492 118.700 -0.021 0.000 2.069 188 N HA -0.250 4.491 4.740 0.002 0.000 0.196 188 N C 1.799 177.300 175.510 -0.016 0.000 1.024 188 N CA 1.855 54.895 53.050 -0.016 0.000 0.869 188 N CB -0.214 38.264 38.487 -0.015 0.000 1.035 188 N HN 0.309 nan 8.380 nan 0.000 0.434 189 I N 1.054 121.614 120.570 -0.018 0.000 2.099 189 I HA -0.231 3.940 4.170 0.002 0.000 0.239 189 I C 1.995 178.103 176.117 -0.016 0.000 1.066 189 I CA 1.607 62.897 61.300 -0.017 0.000 1.324 189 I CB -1.754 36.234 38.000 -0.019 0.000 1.037 189 I HN 0.312 nan 8.210 nan 0.000 0.401 190 T N 1.237 115.781 114.554 -0.018 0.000 2.822 190 T HA -0.157 4.194 4.350 0.002 0.000 0.270 190 T C 1.878 176.571 174.700 -0.012 0.000 1.064 190 T CA 1.446 63.537 62.100 -0.015 0.000 1.131 190 T CB -0.260 68.599 68.868 -0.014 0.000 0.858 190 T HN 0.497 nan 8.240 nan 0.000 0.483 191 A N 2.016 124.829 122.820 -0.012 0.000 1.903 191 A HA 0.002 4.323 4.320 0.002 0.000 0.213 191 A C 2.117 179.695 177.584 -0.009 0.000 1.185 191 A CA 1.369 53.400 52.037 -0.010 0.000 0.628 191 A CB -0.394 18.600 19.000 -0.011 0.000 0.830 191 A HN 0.598 nan 8.150 nan 0.000 0.446 192 E N 0.296 120.490 120.200 -0.010 0.000 2.472 192 E HA -0.113 4.238 4.350 0.002 0.000 0.200 192 E C 1.549 178.143 176.600 -0.009 0.000 1.046 192 E CA 1.269 57.664 56.400 -0.009 0.000 0.871 192 E CB -0.013 29.682 29.700 -0.009 0.000 0.806 192 E HN 0.463 nan 8.360 nan 0.000 0.533 193 K N 0.348 120.742 120.400 -0.010 0.000 2.161 193 K HA 0.176 4.497 4.320 0.002 0.000 0.205 193 K C 2.160 178.754 176.600 -0.010 0.000 1.035 193 K CA 0.591 56.871 56.287 -0.011 0.000 0.970 193 K CB -0.355 32.137 32.500 -0.014 0.000 0.866 193 K HN 0.198 nan 8.250 nan 0.000 0.461 194 L N 1.754 122.971 121.223 -0.009 0.000 2.013 194 L HA -0.212 4.129 4.340 0.002 0.000 0.212 194 L C 2.756 179.622 176.870 -0.006 0.000 1.073 194 L CA 1.469 56.305 54.840 -0.007 0.000 0.753 194 L CB -0.430 41.626 42.059 -0.005 0.000 0.890 194 L HN 0.235 nan 8.230 nan 0.000 0.432 195 K N 0.710 121.107 120.400 -0.006 0.000 2.009 195 K HA -0.239 4.082 4.320 0.002 0.000 0.210 195 K C 2.089 178.686 176.600 -0.004 0.000 1.049 195 K CA 1.711 57.995 56.287 -0.005 0.000 0.929 195 K CB -0.041 32.456 32.500 -0.005 0.000 0.714 195 K HN 0.225 nan 8.250 nan 0.000 0.440 196 K N 0.413 120.810 120.400 -0.005 0.000 2.228 196 K HA -0.150 4.171 4.320 0.002 0.000 0.205 196 K C 1.551 178.149 176.600 -0.005 0.000 1.045 196 K CA 1.225 57.509 56.287 -0.005 0.000 0.931 196 K CB -0.136 32.360 32.500 -0.006 0.000 0.727 196 K HN 0.292 nan 8.250 nan 0.000 0.458 197 L N -1.110 120.110 121.223 -0.005 0.000 2.741 197 L HA 0.262 4.603 4.340 0.002 0.000 0.237 197 L C 1.207 178.075 176.870 -0.002 0.000 1.178 197 L CA 0.141 54.979 54.840 -0.004 0.000 0.973 197 L CB 0.135 42.191 42.059 -0.006 0.000 1.255 197 L HN 0.348 nan 8.230 nan 0.000 0.498 198 G N 1.015 109.813 108.800 -0.002 0.000 2.299 198 G HA2 -0.303 3.658 3.960 0.002 0.000 0.237 198 G HA3 -0.303 3.658 3.960 0.002 0.000 0.237 198 G C 0.212 175.112 174.900 -0.000 0.000 1.027 198 G CA -0.098 45.002 45.100 -0.001 0.000 0.619 198 G HN 0.239 nan 8.290 nan 0.000 0.513 199 I N 2.832 123.401 120.570 -0.000 0.000 2.671 199 I HA 0.193 4.364 4.170 0.002 0.000 0.285 199 I C 1.170 177.287 176.117 -0.001 0.000 1.148 199 I CA 0.371 61.671 61.300 0.001 0.000 1.386 199 I CB 0.392 38.392 38.000 0.001 0.000 1.406 199 I HN 0.217 nan 8.210 nan 0.000 0.540 200 N N 4.586 123.286 118.700 0.000 0.000 2.820 200 N HA 0.135 4.876 4.740 0.002 0.000 0.236 200 N C 0.333 175.842 175.510 -0.001 0.000 1.023 200 N CA 0.212 53.261 53.050 -0.001 0.000 1.062 200 N CB 0.240 38.727 38.487 -0.000 0.000 1.582 200 N HN 0.342 nan 8.380 nan 0.000 0.485 201 K N 1.583 121.984 120.400 0.001 0.000 2.126 201 K HA 0.132 4.453 4.320 0.002 0.000 0.257 201 K C 1.028 177.628 176.600 0.000 0.000 1.007 201 K CA -0.480 55.808 56.287 0.002 0.000 0.928 201 K CB 1.105 33.608 32.500 0.006 0.000 1.013 201 K HN -0.020 nan 8.250 nan 0.000 0.473 202 L N 2.225 123.447 121.223 -0.003 0.000 2.450 202 L HA -0.114 4.227 4.340 0.002 0.000 0.224 202 L C 1.663 178.534 176.870 0.001 0.000 1.149 202 L CA 1.264 56.098 54.840 -0.011 0.000 0.816 202 L CB -0.232 41.813 42.059 -0.022 0.000 0.932 202 L HN 0.521 nan 8.230 nan 0.000 0.449 203 V N -1.136 118.784 119.914 0.009 0.000 2.500 203 V HA -0.128 3.993 4.120 0.002 0.000 0.243 203 V C 1.974 178.075 176.094 0.012 0.000 1.039 203 V CA 1.476 63.784 62.300 0.013 0.000 1.053 203 V CB -0.239 31.593 31.823 0.014 0.000 0.695 203 V HN 0.425 nan 8.190 nan 0.000 0.463 204 D N 0.567 120.973 120.400 0.009 0.000 2.244 204 D HA -0.248 4.393 4.640 0.002 0.000 0.197 204 D C 2.178 178.486 176.300 0.013 0.000 1.006 204 D CA 2.229 56.235 54.000 0.009 0.000 0.888 204 D CB -0.294 40.510 40.800 0.006 0.000 0.912 204 D HN 0.711 nan 8.370 nan 0.000 0.452 205 T N -0.957 113.606 114.554 0.014 0.000 2.833 205 T HA -0.112 4.239 4.350 0.002 0.000 0.269 205 T C 2.285 177.004 174.700 0.032 0.000 1.054 205 T CA 0.535 62.648 62.100 0.022 0.000 1.135 205 T CB -0.491 68.390 68.868 0.022 0.000 0.869 205 T HN 0.173 nan 8.240 nan 0.000 0.466 206 L N 1.959 123.199 121.223 0.028 0.000 2.275 206 L HA 0.026 4.367 4.340 0.002 0.000 0.215 206 L C 2.577 179.464 176.870 0.029 0.000 1.119 206 L CA 1.248 56.106 54.840 0.031 0.000 0.790 206 L CB -0.471 41.602 42.059 0.023 0.000 0.919 206 L HN 0.503 nan 8.230 nan 0.000 0.443 207 S N -0.894 114.820 115.700 0.023 0.000 2.743 207 S HA 0.227 4.698 4.470 0.002 0.000 0.230 207 S C 0.534 175.148 174.600 0.023 0.000 0.950 207 S CA -0.408 57.804 58.200 0.020 0.000 0.976 207 S CB -0.279 62.930 63.200 0.014 0.000 0.779 207 S HN 0.070 nan 8.310 nan 0.000 0.487 208 I N 0.249 120.838 120.570 0.031 0.000 3.522 208 I HA 0.618 4.789 4.170 0.002 0.000 0.292 208 I C -0.223 175.925 176.117 0.051 0.000 1.147 208 I CA -1.010 60.310 61.300 0.033 0.000 1.032 208 I CB 0.957 38.974 38.000 0.028 0.000 1.337 208 I HN 0.077 nan 8.210 nan 0.000 0.496 209 E N 0.968 121.201 120.200 0.054 0.000 2.182 209 E HA 0.197 4.548 4.350 0.002 0.000 0.258 209 E C 0.338 177.008 176.600 0.115 0.000 0.879 209 E CA -0.736 55.715 56.400 0.086 0.000 0.754 209 E CB 0.953 30.690 29.700 0.062 0.000 1.162 209 E HN 0.454 nan 8.360 nan 0.000 0.419 210 F N 3.693 123.648 119.950 0.008 0.000 2.090 210 F HA -0.390 4.136 4.527 -0.001 0.000 0.291 210 F C 0.841 176.647 175.800 0.010 0.000 1.046 210 F CA 2.669 60.675 58.000 0.010 0.000 1.290 210 F CB 0.144 39.151 39.000 0.011 0.000 1.021 210 F HN 0.470 nan 8.300 nan 0.000 0.493 211 D N -0.575 119.793 120.400 -0.053 0.000 2.137 211 D HA -0.112 4.529 4.640 0.002 0.000 0.202 211 D C 2.036 178.255 176.300 -0.136 0.000 0.970 211 D CA 0.971 54.881 54.000 -0.150 0.000 0.837 211 D CB -0.270 40.524 40.800 -0.009 0.000 0.981 211 D HN 0.089 nan 8.370 nan 0.000 0.475 212 K N 0.263 120.623 120.400 -0.066 0.000 2.442 212 K HA -0.004 4.317 4.320 0.002 0.000 0.198 212 K C 1.628 178.186 176.600 -0.071 0.000 1.042 212 K CA 0.223 56.479 56.287 -0.052 0.000 0.958 212 K CB -0.025 32.463 32.500 -0.019 0.000 0.766 212 K HN 0.194 nan 8.250 nan 0.000 0.474 213 L N 0.825 121.983 121.223 -0.108 0.000 2.221 213 L HA 0.028 4.369 4.340 0.002 0.000 0.202 213 L C 2.244 179.019 176.870 -0.160 0.000 1.074 213 L CA 1.468 56.245 54.840 -0.105 0.000 0.795 213 L CB -0.325 41.685 42.059 -0.081 0.000 0.960 213 L HN -0.051 nan 8.230 nan 0.000 0.458 214 K N -0.171 120.060 120.400 -0.282 0.000 2.063 214 K HA -0.090 4.231 4.320 0.002 0.000 0.208 214 K C 1.097 177.604 176.600 -0.155 0.000 1.048 214 K CA 1.247 57.365 56.287 -0.281 0.000 0.928 214 K CB -0.603 31.645 32.500 -0.419 0.000 0.713 214 K HN 0.407 nan 8.250 nan 0.000 0.442 215 G N 1.644 110.368 108.800 -0.126 0.000 3.197 215 G HA2 0.204 4.165 3.960 0.002 0.000 0.257 215 G HA3 0.204 4.165 3.960 0.002 0.000 0.257 215 G C 0.494 175.358 174.900 -0.061 0.000 0.835 215 G CA 0.123 45.176 45.100 -0.079 0.000 2.001 215 G HN 0.607 nan 8.290 nan 0.000 0.625 216 M N -1.315 118.249 119.600 -0.060 0.000 1.687 216 M HA 0.068 4.549 4.480 0.002 0.000 0.336 216 M C 0.970 177.245 176.300 -0.041 0.000 0.923 216 M CA 0.353 55.627 55.300 -0.044 0.000 1.101 216 M CB -0.436 32.141 32.600 -0.038 0.000 2.218 216 M HN 0.311 nan 8.290 nan 0.000 0.893 217 I N -1.136 119.404 120.570 -0.050 0.000 4.770 217 I HA 0.831 5.002 4.170 0.002 0.000 0.327 217 I C 0.697 176.789 176.117 -0.041 0.000 1.271 217 I CA 0.335 61.612 61.300 -0.038 0.000 1.320 217 I CB 1.680 39.664 38.000 -0.026 0.000 1.319 217 I HN 0.495 nan 8.210 nan 0.000 0.462 218 G N 1.981 110.744 108.800 -0.062 0.000 2.428 218 G HA2 -0.135 3.826 3.960 0.002 0.000 0.681 218 G HA3 -0.135 3.826 3.960 0.002 0.000 0.681 218 G C -0.187 174.668 174.900 -0.074 0.000 1.340 218 G CA 0.071 45.136 45.100 -0.058 0.000 0.915 218 G HN 0.287 nan 8.290 nan 0.000 0.645 219 E N -0.087 120.077 120.200 -0.060 0.000 2.106 219 E HA 0.026 4.377 4.350 0.002 0.000 0.192 219 E C 2.708 179.355 176.600 0.077 0.000 0.984 219 E CA 1.819 58.198 56.400 -0.034 0.000 0.806 219 E CB -0.101 29.616 29.700 0.028 0.000 0.750 219 E HN 0.854 nan 8.360 nan 0.000 0.458 220 A N 1.234 124.091 122.820 0.062 0.000 1.855 220 A HA -0.188 4.133 4.320 0.002 0.000 0.215 220 A C 2.066 179.720 177.584 0.118 0.000 1.191 220 A CA 1.744 53.834 52.037 0.088 0.000 0.613 220 A CB -0.442 18.579 19.000 0.035 0.000 0.829 220 A HN 0.118 nan 8.150 nan 0.000 0.442 221 K N -0.107 120.330 120.400 0.062 0.000 1.987 221 K HA -0.136 4.185 4.320 0.002 0.000 0.216 221 K C 2.132 178.832 176.600 0.168 0.000 1.051 221 K CA 1.837 58.173 56.287 0.082 0.000 0.942 221 K CB -0.548 31.965 32.500 0.023 0.000 0.722 221 K HN 0.356 nan 8.250 nan 0.000 0.444 222 A N 1.209 124.088 122.820 0.098 0.000 1.842 222 A HA -0.282 4.039 4.320 0.002 0.000 0.217 222 A C 1.969 179.697 177.584 0.239 0.000 1.206 222 A CA 2.411 54.515 52.037 0.111 0.000 0.630 222 A CB -0.807 18.167 19.000 -0.043 0.000 0.839 222 A HN 0.414 nan 8.150 nan 0.000 0.447 223 K N -1.762 118.850 120.400 0.354 0.000 2.097 223 K HA -0.288 4.033 4.320 0.002 0.000 0.214 223 K C 1.958 178.709 176.600 0.253 0.000 1.052 223 K CA 2.240 58.748 56.287 0.368 0.000 0.932 223 K CB -0.611 32.084 32.500 0.324 0.000 0.716 223 K HN 0.662 nan 8.250 nan 0.000 0.455 224 Y N 1.878 122.267 120.300 0.147 0.000 2.049 224 Y HA -0.246 4.306 4.550 0.003 0.000 0.277 224 Y C 2.003 177.958 175.900 0.091 0.000 1.143 224 Y CA 1.557 59.747 58.100 0.150 0.000 1.115 224 Y CB -0.531 37.989 38.460 0.101 0.000 0.975 224 Y HN -0.057 nan 8.280 nan 0.000 0.487 225 L N -0.032 121.183 121.223 -0.014 0.000 2.012 225 L HA -0.268 4.074 4.340 0.002 0.000 0.210 225 L C 2.518 179.335 176.870 -0.088 0.000 1.073 225 L CA 1.862 56.621 54.840 -0.134 0.000 0.748 225 L CB -0.740 41.334 42.059 0.025 0.000 0.891 225 L HN 0.351 nan 8.230 nan 0.000 0.431 226 I N -0.960 119.627 120.570 0.029 0.000 2.614 226 I HA -0.229 3.942 4.170 0.002 0.000 0.258 226 I C 2.667 178.796 176.117 0.019 0.000 1.189 226 I CA 0.776 62.105 61.300 0.047 0.000 1.462 226 I CB -0.160 37.916 38.000 0.125 0.000 1.092 226 I HN 0.195 nan 8.210 nan 0.000 0.442 227 S N 0.629 116.336 115.700 0.011 0.000 2.453 227 S HA 0.011 4.483 4.470 0.002 0.000 0.231 227 S C 1.899 176.520 174.600 0.034 0.000 1.005 227 S CA 0.762 58.992 58.200 0.050 0.000 0.949 227 S CB 0.047 63.333 63.200 0.144 0.000 0.774 227 S HN 0.316 nan 8.310 nan 0.000 0.510 228 L N 0.748 121.906 121.223 -0.108 0.000 2.034 228 L HA 0.110 4.451 4.340 0.002 0.000 0.203 228 L C 2.974 179.875 176.870 0.052 0.000 1.074 228 L CA 1.117 55.893 54.840 -0.107 0.000 0.748 228 L CB -0.870 40.956 42.059 -0.388 0.000 0.905 228 L HN 0.329 nan 8.230 nan 0.000 0.439 229 A N 0.160 122.984 122.820 0.006 0.000 1.940 229 A HA -0.274 4.047 4.320 0.002 0.000 0.219 229 A C 2.383 179.992 177.584 0.042 0.000 1.176 229 A CA 2.011 54.071 52.037 0.038 0.000 0.631 229 A CB -0.656 18.353 19.000 0.015 0.000 0.814 229 A HN 0.334 nan 8.150 nan 0.000 0.446 230 R N -1.414 119.106 120.500 0.033 0.000 2.189 230 R HA -0.104 4.237 4.340 0.002 0.000 0.223 230 R C 0.035 176.357 176.300 0.037 0.000 1.092 230 R CA 1.045 57.161 56.100 0.027 0.000 0.989 230 R CB -0.015 30.297 30.300 0.019 0.000 0.876 230 R HN 0.450 nan 8.270 nan 0.000 0.457 231 D N -0.018 120.424 120.400 0.070 0.000 2.873 231 D HA -0.153 4.488 4.640 0.002 0.000 0.228 231 D C -0.975 175.375 176.300 0.083 0.000 1.122 231 D CA 0.877 54.927 54.000 0.083 0.000 0.758 231 D CB -1.111 39.700 40.800 0.017 0.000 1.094 231 D HN 0.560 nan 8.370 nan 0.000 0.434 232 E N 0.219 120.480 120.200 0.102 0.000 3.385 232 E HA 0.043 4.394 4.350 0.002 0.000 0.206 232 E C -0.437 176.234 176.600 0.118 0.000 0.997 232 E CA -0.553 55.896 56.400 0.082 0.000 1.278 232 E CB 0.475 30.196 29.700 0.035 0.000 1.165 232 E HN 0.235 nan 8.360 nan 0.000 0.452 233 Y N 2.280 122.600 120.300 0.032 0.000 2.411 233 Y HA -0.012 4.538 4.550 0.000 0.000 0.333 233 Y C 1.189 177.107 175.900 0.029 0.000 1.186 233 Y CA 0.414 58.528 58.100 0.023 0.000 1.381 233 Y CB 0.467 38.947 38.460 0.034 0.000 1.273 233 Y HN 0.191 nan 8.280 nan 0.000 0.546 234 N N 2.013 120.458 118.700 -0.426 0.000 2.648 234 N HA -0.003 4.738 4.740 0.002 0.000 0.234 234 N C -0.864 174.471 175.510 -0.291 0.000 1.034 234 N CA 0.055 52.947 53.050 -0.265 0.000 1.205 234 N CB -0.421 37.934 38.487 -0.219 0.000 1.573 234 N HN 0.492 nan 8.380 nan 0.000 0.615 235 E N 2.785 122.750 120.200 -0.392 0.000 0.756 235 E HA -0.129 4.222 4.350 0.002 0.000 0.359 235 E C -2.125 174.404 176.600 -0.118 0.000 1.101 235 E CA 0.422 56.673 56.400 -0.248 0.000 1.353 235 E CB -0.734 28.810 29.700 -0.259 0.000 0.362 235 E HN 0.469 nan 8.360 nan 0.000 0.361 236 P HA 0.356 nan 4.420 nan 0.000 0.280 236 P C 0.062 177.333 177.300 -0.048 0.000 1.272 236 P CA -0.813 62.259 63.100 -0.047 0.000 0.819 236 P CB 0.787 32.468 31.700 -0.031 0.000 1.122 237 I N 1.480 122.039 120.570 -0.018 0.000 2.269 237 I HA 0.193 4.364 4.170 0.002 0.000 0.293 237 I C 1.266 177.396 176.117 0.021 0.000 1.106 237 I CA -0.001 61.300 61.300 0.001 0.000 1.248 237 I CB -0.358 37.673 38.000 0.052 0.000 1.444 237 I HN 0.245 nan 8.210 nan 0.000 0.497 238 R N 2.818 123.327 120.500 0.014 0.000 2.787 238 R HA 0.627 4.968 4.340 0.002 0.000 0.271 238 R C -0.522 175.800 176.300 0.037 0.000 0.993 238 R CA -0.768 55.345 56.100 0.022 0.000 0.993 238 R CB 0.544 30.850 30.300 0.009 0.000 1.155 238 R HN 0.248 nan 8.270 nan 0.000 0.486 239 T N 2.339 116.916 114.554 0.038 0.000 2.871 239 T HA 0.015 4.366 4.350 0.002 0.000 0.296 239 T C 0.364 175.090 174.700 0.043 0.000 0.998 239 T CA 0.164 62.290 62.100 0.044 0.000 1.162 239 T CB 0.258 69.149 68.868 0.038 0.000 0.947 239 T HN 0.406 nan 8.240 nan 0.000 0.536 240 R N 1.995 122.526 120.500 0.052 0.000 2.637 240 R HA 0.543 4.884 4.340 0.002 0.000 0.269 240 R C -1.172 175.157 176.300 0.048 0.000 1.089 240 R CA -0.414 55.716 56.100 0.050 0.000 1.177 240 R CB 0.515 30.850 30.300 0.059 0.000 1.091 240 R HN 0.450 nan 8.270 nan 0.000 0.540 241 V N 3.138 123.082 119.914 0.051 0.000 2.711 241 V HA 0.316 4.437 4.120 0.002 0.000 0.304 241 V C -0.992 175.150 176.094 0.080 0.000 1.097 241 V CA -1.103 61.234 62.300 0.063 0.000 0.906 241 V CB 1.760 33.620 31.823 0.063 0.000 1.015 241 V HN 0.735 nan 8.190 nan 0.000 0.427 242 R N 2.742 123.306 120.500 0.106 0.000 2.502 242 R HA 0.198 4.539 4.340 0.002 0.000 0.292 242 R C 0.836 177.258 176.300 0.203 0.000 0.998 242 R CA 0.375 56.564 56.100 0.149 0.000 1.056 242 R CB -0.108 30.294 30.300 0.170 0.000 0.939 242 R HN 0.652 nan 8.270 nan 0.000 0.411 243 K N 0.252 120.712 120.400 0.099 0.000 2.350 243 K HA 0.115 4.436 4.320 0.002 0.000 0.196 243 K C -0.257 176.225 176.600 -0.197 0.000 1.084 243 K CA 0.655 56.921 56.287 -0.034 0.000 0.967 243 K CB 0.654 33.121 32.500 -0.056 0.000 0.950 243 K HN 0.637 nan 8.250 nan 0.000 0.512 244 S N 1.045 116.716 115.700 -0.048 0.000 2.620 244 S HA 0.435 4.906 4.470 0.002 0.000 0.244 244 S C -0.461 174.195 174.600 0.092 0.000 1.192 244 S CA -0.814 57.352 58.200 -0.057 0.000 1.148 244 S CB 0.401 63.535 63.200 -0.110 0.000 1.106 244 S HN 0.074 nan 8.310 nan 0.000 0.474 245 I N 3.208 123.934 120.570 0.261 0.000 2.312 245 I HA 0.626 4.797 4.170 0.002 0.000 0.291 245 I C 0.858 177.063 176.117 0.147 0.000 1.031 245 I CA -0.171 61.258 61.300 0.215 0.000 1.293 245 I CB 0.904 39.055 38.000 0.252 0.000 1.403 245 I HN 0.840 nan 8.210 nan 0.000 0.484 246 G N 5.108 113.941 108.800 0.056 0.000 2.725 246 G HA2 0.791 4.752 3.960 0.002 0.000 0.288 246 G HA3 0.791 4.752 3.960 0.002 0.000 0.288 246 G C -1.568 173.333 174.900 0.001 0.000 1.399 246 G CA -0.697 44.389 45.100 -0.025 0.000 0.859 246 G HN 0.514 nan 8.290 nan 0.000 0.479 247 R N -0.622 119.864 120.500 -0.024 0.000 2.626 247 R HA 0.731 5.072 4.340 0.002 0.000 0.274 247 R C -1.930 174.369 176.300 -0.001 0.000 1.031 247 R CA -0.700 55.407 56.100 0.013 0.000 0.898 247 R CB 1.552 31.882 30.300 0.051 0.000 1.222 247 R HN 0.660 nan 8.270 nan 0.000 0.455 248 I N 4.939 125.515 120.570 0.010 0.000 2.828 248 I HA 0.706 4.877 4.170 0.002 0.000 0.302 248 I C -0.754 175.374 176.117 0.019 0.000 1.101 248 I CA -1.027 60.276 61.300 0.005 0.000 1.031 248 I CB 2.171 40.164 38.000 -0.012 0.000 1.231 248 I HN 0.672 nan 8.210 nan 0.000 0.427 249 V N 2.173 122.097 119.914 0.017 0.000 3.271 249 V HA 0.758 4.880 4.120 0.002 0.000 0.305 249 V C -0.707 175.362 176.094 -0.042 0.000 1.303 249 V CA -0.384 61.932 62.300 0.026 0.000 1.038 249 V CB 1.761 33.645 31.823 0.101 0.000 1.197 249 V HN 0.741 nan 8.190 nan 0.000 0.478 250 T N 1.724 116.241 114.554 -0.062 0.000 3.071 250 T HA 0.555 4.906 4.350 0.002 0.000 0.311 250 T C -0.646 173.896 174.700 -0.263 0.000 1.042 250 T CA -0.377 61.631 62.100 -0.154 0.000 1.028 250 T CB 1.301 70.129 68.868 -0.067 0.000 1.068 250 T HN 0.722 nan 8.240 nan 0.000 0.451 251 M N 2.978 122.260 119.600 -0.531 0.000 2.162 251 M HA 0.281 4.762 4.480 0.002 0.000 0.356 251 M C 0.836 177.057 176.300 -0.131 0.000 1.303 251 M CA -0.595 54.311 55.300 -0.656 0.000 1.116 251 M CB 0.880 32.992 32.600 -0.814 0.000 1.632 251 M HN 0.433 nan 8.290 nan 0.000 0.469 252 K N 1.005 121.454 120.400 0.081 0.000 2.519 252 K HA -0.055 4.266 4.320 0.002 0.000 0.196 252 K C 1.233 177.855 176.600 0.037 0.000 1.041 252 K CA 0.815 57.144 56.287 0.069 0.000 0.954 252 K CB -0.287 32.279 32.500 0.109 0.000 0.774 252 K HN 0.456 nan 8.250 nan 0.000 0.480 253 R N 0.699 121.216 120.500 0.028 0.000 0.815 253 R HA 0.140 4.481 4.340 0.002 0.000 0.063 253 R C 0.094 176.375 176.300 -0.032 0.000 0.638 253 R CA 0.240 56.349 56.100 0.015 0.000 2.117 253 R CB -0.680 29.654 30.300 0.056 0.000 0.568 253 R HN 0.126 nan 8.270 nan 0.000 0.775 254 N N -1.216 117.457 118.700 -0.045 0.000 5.332 254 N HA -0.090 4.651 4.740 0.002 0.000 0.268 254 N C -1.438 174.054 175.510 -0.029 0.000 0.748 254 N CA 0.225 53.243 53.050 -0.054 0.000 1.826 254 N CB -0.627 37.829 38.487 -0.052 0.000 1.813 254 N HN 0.315 nan 8.380 nan 0.000 0.786 255 S N -0.330 115.357 115.700 -0.023 0.000 2.718 255 S HA 0.722 5.194 4.470 0.002 0.000 0.292 255 S C 0.915 175.514 174.600 -0.003 0.000 1.125 255 S CA -0.172 58.028 58.200 0.000 0.000 1.013 255 S CB 1.585 64.804 63.200 0.031 0.000 1.192 255 S HN 0.436 nan 8.310 nan 0.000 0.535 256 R N -0.250 120.255 120.500 0.008 0.000 2.540 256 R HA 0.207 4.548 4.340 0.002 0.000 0.273 256 R C -0.900 175.409 176.300 0.014 0.000 0.937 256 R CA -0.219 55.886 56.100 0.008 0.000 1.127 256 R CB -0.045 30.257 30.300 0.002 0.000 1.745 256 R HN 0.506 nan 8.270 nan 0.000 0.485 257 N N 2.510 121.221 118.700 0.017 0.000 2.411 257 N HA -0.004 4.737 4.740 0.002 0.000 0.259 257 N C 1.105 176.627 175.510 0.019 0.000 1.103 257 N CA -0.015 53.044 53.050 0.015 0.000 0.954 257 N CB 1.666 40.160 38.487 0.013 0.000 1.085 257 N HN 0.113 nan 8.380 nan 0.000 0.485 258 L N 3.752 124.982 121.223 0.013 0.000 2.010 258 L HA -0.199 4.142 4.340 0.002 0.000 0.219 258 L C 1.482 178.346 176.870 -0.011 0.000 1.077 258 L CA 2.003 56.848 54.840 0.008 0.000 0.773 258 L CB -0.369 41.692 42.059 0.003 0.000 0.892 258 L HN 0.523 nan 8.230 nan 0.000 0.436 259 E N -0.318 119.867 120.200 -0.025 0.000 2.516 259 E HA -0.171 4.180 4.350 0.002 0.000 0.199 259 E C 1.161 177.744 176.600 -0.027 0.000 1.069 259 E CA 0.592 56.961 56.400 -0.052 0.000 0.876 259 E CB -0.104 29.560 29.700 -0.061 0.000 0.843 259 E HN 0.613 nan 8.360 nan 0.000 0.530 260 E N 0.233 120.444 120.200 0.018 0.000 2.437 260 E HA 0.158 4.510 4.350 0.002 0.000 0.195 260 E C 0.874 177.573 176.600 0.164 0.000 1.029 260 E CA 0.064 56.505 56.400 0.068 0.000 0.948 260 E CB -0.009 29.728 29.700 0.062 0.000 1.082 260 E HN 0.187 nan 8.360 nan 0.000 0.456 261 I N -1.726 118.931 120.570 0.144 0.000 5.362 261 I HA 0.016 4.188 4.170 0.002 0.000 0.359 261 I C 1.459 177.675 176.117 0.164 0.000 1.172 261 I CA -0.177 61.263 61.300 0.234 0.000 1.577 261 I CB 0.125 38.197 38.000 0.120 0.000 1.845 261 I HN -0.072 nan 8.210 nan 0.000 0.632 262 K N 3.369 123.783 120.400 0.024 0.000 2.032 262 K HA -0.092 4.229 4.320 0.002 0.000 0.209 262 K C -0.724 175.788 176.600 -0.147 0.000 1.048 262 K CA 2.309 58.536 56.287 -0.101 0.000 0.927 262 K CB -1.098 31.245 32.500 -0.263 0.000 0.712 262 K HN 0.176 nan 8.250 nan 0.000 0.441 263 P HA -0.191 nan 4.420 nan 0.000 0.216 263 P C 0.918 178.211 177.300 -0.012 0.000 1.150 263 P CA 1.482 64.494 63.100 -0.147 0.000 0.837 263 P CB -0.122 31.435 31.700 -0.238 0.000 0.786 264 Y N -0.103 120.229 120.300 0.053 0.000 2.070 264 Y HA -0.169 4.382 4.550 0.002 0.000 0.279 264 Y C 2.769 178.736 175.900 0.111 0.000 1.134 264 Y CA 1.086 59.227 58.100 0.069 0.000 1.113 264 Y CB -1.629 36.855 38.460 0.040 0.000 0.981 264 Y HN -0.202 nan 8.280 nan 0.000 0.487 265 L N -1.034 120.372 121.223 0.304 0.000 1.978 265 L HA -0.289 4.052 4.340 0.002 0.000 0.218 265 L C 2.234 179.284 176.870 0.300 0.000 1.075 265 L CA 1.755 56.745 54.840 0.250 0.000 0.767 265 L CB -1.178 41.031 42.059 0.250 0.000 0.890 265 L HN 0.119 nan 8.230 nan 0.000 0.434 266 F N 0.046 120.055 119.950 0.098 0.000 2.085 266 F HA -0.337 4.191 4.527 0.002 0.000 0.299 266 F C 2.652 178.494 175.800 0.071 0.000 1.096 266 F CA 1.905 59.969 58.000 0.106 0.000 1.227 266 F CB -0.851 38.257 39.000 0.179 0.000 0.983 266 F HN 0.115 nan 8.300 nan 0.000 0.482 267 R N -0.311 120.352 120.500 0.272 0.000 2.097 267 R HA -0.204 4.137 4.340 0.002 0.000 0.236 267 R C 2.441 178.815 176.300 0.124 0.000 1.135 267 R CA 1.742 57.940 56.100 0.164 0.000 0.934 267 R CB -1.069 29.317 30.300 0.143 0.000 0.846 267 R HN 0.310 nan 8.270 nan 0.000 0.431 268 A N 1.410 124.309 122.820 0.132 0.000 1.851 268 A HA -0.153 4.168 4.320 0.002 0.000 0.216 268 A C 2.149 179.784 177.584 0.086 0.000 1.195 268 A CA 1.549 53.645 52.037 0.098 0.000 0.622 268 A CB -0.763 18.286 19.000 0.082 0.000 0.831 268 A HN 0.289 nan 8.150 nan 0.000 0.444 269 I N -0.023 120.581 120.570 0.058 0.000 2.874 269 I HA -0.246 3.925 4.170 0.002 0.000 0.271 269 I C 1.933 178.069 176.117 0.031 0.000 1.263 269 I CA 0.959 62.280 61.300 0.036 0.000 1.443 269 I CB -0.423 37.477 38.000 -0.167 0.000 1.100 269 I HN 0.373 nan 8.210 nan 0.000 0.480 270 E N 0.811 121.038 120.200 0.045 0.000 2.132 270 E HA -0.054 4.297 4.350 0.002 0.000 0.193 270 E C 1.971 178.660 176.600 0.149 0.000 0.951 270 E CA 0.590 57.028 56.400 0.063 0.000 0.843 270 E CB -0.125 29.606 29.700 0.052 0.000 0.807 270 E HN 0.562 nan 8.360 nan 0.000 0.467 271 E N 1.331 121.609 120.200 0.130 0.000 2.077 271 E HA -0.109 4.242 4.350 0.002 0.000 0.193 271 E C 2.172 178.905 176.600 0.222 0.000 0.989 271 E CA 1.182 57.670 56.400 0.147 0.000 0.800 271 E CB -0.116 29.645 29.700 0.102 0.000 0.746 271 E HN 0.001 nan 8.360 nan 0.000 0.452 272 S N 0.750 116.586 115.700 0.226 0.000 2.359 272 S HA -0.178 4.293 4.470 0.002 0.000 0.224 272 S C 1.744 176.509 174.600 0.275 0.000 1.035 272 S CA 1.068 59.424 58.200 0.259 0.000 1.018 272 S CB -0.434 62.949 63.200 0.305 0.000 0.876 272 S HN 0.302 nan 8.310 nan 0.000 0.448 273 Y N -0.153 120.270 120.300 0.205 0.000 2.639 273 Y HA -0.069 4.482 4.550 0.002 0.000 0.297 273 Y C 1.996 177.960 175.900 0.106 0.000 1.151 273 Y CA 0.669 58.823 58.100 0.090 0.000 1.335 273 Y CB -0.175 38.291 38.460 0.010 0.000 0.994 273 Y HN 0.333 nan 8.280 nan 0.000 0.548 274 Y N 0.372 120.751 120.300 0.132 0.000 2.365 274 Y HA -0.042 4.509 4.550 0.002 0.000 0.293 274 Y C 1.727 177.641 175.900 0.024 0.000 1.119 274 Y CA 1.199 59.342 58.100 0.071 0.000 1.203 274 Y CB 0.024 38.522 38.460 0.063 0.000 1.026 274 Y HN -0.075 nan 8.280 nan 0.000 0.549 275 K N -0.179 120.239 120.400 0.030 0.000 2.361 275 K HA 0.064 4.385 4.320 0.002 0.000 0.196 275 K C 1.703 178.225 176.600 -0.129 0.000 1.039 275 K CA 0.476 56.729 56.287 -0.058 0.000 1.001 275 K CB -0.007 32.524 32.500 0.051 0.000 0.795 275 K HN 0.308 nan 8.250 nan 0.000 0.495 276 L N 1.533 122.661 121.223 -0.159 0.000 2.549 276 L HA -0.182 4.159 4.340 0.002 0.000 0.230 276 L C 0.733 177.391 176.870 -0.352 0.000 1.162 276 L CA 0.710 55.356 54.840 -0.323 0.000 0.834 276 L CB -0.933 40.838 42.059 -0.481 0.000 0.947 276 L HN 0.353 nan 8.230 nan 0.000 0.452 277 D N 0.235 120.477 120.400 -0.265 0.000 3.771 277 D HA -0.400 4.241 4.640 0.002 0.000 0.145 277 D C 0.995 177.171 176.300 -0.207 0.000 0.892 277 D CA 2.207 56.064 54.000 -0.239 0.000 1.080 277 D CB -0.487 40.175 40.800 -0.230 0.000 0.498 277 D HN 0.057 nan 8.370 nan 0.000 0.499 278 K N 0.411 120.691 120.400 -0.200 0.000 2.699 278 K HA 0.276 4.597 4.320 0.002 0.000 0.210 278 K C -0.182 176.296 176.600 -0.203 0.000 1.076 278 K CA -0.246 55.948 56.287 -0.156 0.000 1.109 278 K CB 0.175 32.609 32.500 -0.109 0.000 0.862 278 K HN 0.175 nan 8.250 nan 0.000 0.470 279 R N 0.541 120.838 120.500 -0.337 0.000 2.528 279 R HA 0.358 4.699 4.340 0.002 0.000 0.271 279 R C -0.217 175.891 176.300 -0.319 0.000 1.056 279 R CA -0.563 55.259 56.100 -0.463 0.000 1.117 279 R CB 0.972 30.614 30.300 -1.096 0.000 1.085 279 R HN 0.096 nan 8.270 nan 0.000 0.530 280 I N 3.433 123.914 120.570 -0.148 0.000 2.466 280 I HA 0.265 4.436 4.170 0.002 0.000 0.279 280 I C -2.377 173.812 176.117 0.120 0.000 1.033 280 I CA -2.673 58.602 61.300 -0.042 0.000 1.123 280 I CB 1.416 39.415 38.000 -0.002 0.000 1.237 280 I HN 0.337 nan 8.210 nan 0.000 0.460 281 P HA 0.337 nan 4.420 nan 0.000 0.286 281 P C -0.168 177.146 177.300 0.024 0.000 1.269 281 P CA -0.447 62.762 63.100 0.182 0.000 0.787 281 P CB 1.767 33.559 31.700 0.153 0.000 0.920 282 K N 1.416 121.845 120.400 0.050 0.000 2.361 282 K HA 0.342 4.663 4.320 0.002 0.000 0.194 282 K C 0.806 177.493 176.600 0.144 0.000 1.032 282 K CA 0.104 56.417 56.287 0.044 0.000 1.048 282 K CB 0.643 33.179 32.500 0.060 0.000 0.842 282 K HN 0.480 nan 8.250 nan 0.000 0.526 283 A N 1.691 124.600 122.820 0.147 0.000 2.374 283 A HA 0.726 5.047 4.320 0.002 0.000 0.317 283 A C -1.236 176.528 177.584 0.300 0.000 1.094 283 A CA -0.705 51.460 52.037 0.214 0.000 0.765 283 A CB 1.249 20.378 19.000 0.214 0.000 1.268 283 A HN 0.224 nan 8.150 nan 0.000 0.438 284 I N 1.325 122.025 120.570 0.216 0.000 2.692 284 I HA 0.607 4.778 4.170 0.002 0.000 0.293 284 I C -1.848 174.217 176.117 -0.088 0.000 1.200 284 I CA -0.499 60.961 61.300 0.267 0.000 1.036 284 I CB 1.905 40.154 38.000 0.414 0.000 1.258 284 I HN 0.883 nan 8.210 nan 0.000 0.421 285 H N 5.030 124.083 119.070 -0.028 0.000 2.717 285 H HA 0.525 5.082 4.556 0.002 0.000 0.366 285 H C -1.013 174.272 175.328 -0.072 0.000 1.132 285 H CA -0.629 55.401 56.048 -0.030 0.000 1.180 285 H CB 2.386 32.125 29.762 -0.039 0.000 1.678 285 H HN 0.224 nan 8.280 nan 0.000 0.537 286 V N 3.606 123.558 119.914 0.062 0.000 2.311 286 V HA 0.188 4.309 4.120 0.002 0.000 0.275 286 V C -0.172 175.937 176.094 0.024 0.000 1.022 286 V CA -0.652 61.662 62.300 0.023 0.000 0.830 286 V CB 0.892 32.735 31.823 0.034 0.000 1.012 286 V HN 0.518 nan 8.190 nan 0.000 0.452 287 V N 4.466 124.381 119.914 0.001 0.000 2.530 287 V HA 0.701 4.822 4.120 0.002 0.000 0.282 287 V C 0.560 176.647 176.094 -0.012 0.000 1.048 287 V CA -0.101 62.194 62.300 -0.007 0.000 0.997 287 V CB 1.407 33.214 31.823 -0.026 0.000 0.987 287 V HN 0.936 nan 8.190 nan 0.000 0.477 288 A N 4.941 127.754 122.820 -0.013 0.000 2.353 288 A HA 0.762 5.083 4.320 0.002 0.000 0.299 288 A C -0.870 176.697 177.584 -0.029 0.000 1.089 288 A CA -0.503 51.522 52.037 -0.021 0.000 0.736 288 A CB 1.484 20.477 19.000 -0.012 0.000 1.195 288 A HN 0.610 nan 8.150 nan 0.000 0.447 289 V N 3.186 123.075 119.914 -0.041 0.000 2.465 289 V HA 0.401 4.522 4.120 0.002 0.000 0.279 289 V C 1.284 177.348 176.094 -0.050 0.000 1.045 289 V CA 0.276 62.549 62.300 -0.045 0.000 0.938 289 V CB 0.818 32.610 31.823 -0.051 0.000 0.986 289 V HN 1.123 nan 8.190 nan 0.000 0.467 290 T N 2.331 116.859 114.554 -0.043 0.000 3.595 290 T HA 0.227 4.578 4.350 0.002 0.000 0.185 290 T C 0.754 175.422 174.700 -0.053 0.000 0.714 290 T CA 0.767 62.840 62.100 -0.044 0.000 2.571 290 T CB 0.324 69.171 68.868 -0.034 0.000 2.075 290 T HN 0.661 nan 8.240 nan 0.000 0.333 291 E N 0.508 120.679 120.200 -0.049 0.000 3.454 291 E HA 0.064 4.415 4.350 0.002 0.000 0.208 291 E C 0.042 176.611 176.600 -0.052 0.000 1.153 291 E CA 0.117 56.482 56.400 -0.058 0.000 1.553 291 E CB 0.387 30.054 29.700 -0.056 0.000 1.423 291 E HN 0.696 nan 8.360 nan 0.000 0.662 292 D N 4.330 124.706 120.400 -0.041 0.000 2.801 292 D HA 0.105 4.746 4.640 0.002 0.000 0.232 292 D C 1.193 177.474 176.300 -0.031 0.000 1.128 292 D CA 0.082 54.062 54.000 -0.034 0.000 1.003 292 D CB -0.303 40.481 40.800 -0.027 0.000 1.110 292 D HN 0.329 nan 8.370 nan 0.000 0.477 293 L N -2.251 118.951 121.223 -0.035 0.000 5.891 293 L HA -0.352 3.989 4.340 0.002 0.000 0.053 293 L C 0.047 176.899 176.870 -0.029 0.000 2.528 293 L CA 1.156 55.977 54.840 -0.032 0.000 1.612 293 L CB -2.025 40.019 42.059 -0.026 0.000 2.817 293 L HN 0.281 nan 8.230 nan 0.000 0.990 294 D N 0.790 121.175 120.400 -0.025 0.000 7.675 294 D HA -0.100 4.541 4.640 0.002 0.000 0.092 294 D C -0.395 175.891 176.300 -0.023 0.000 0.970 294 D CA 1.282 55.269 54.000 -0.022 0.000 0.840 294 D CB -0.104 40.684 40.800 -0.019 0.000 1.604 294 D HN 0.569 nan 8.370 nan 0.000 0.906 295 I N 2.720 123.276 120.570 -0.023 0.000 2.662 295 I HA 0.365 4.536 4.170 0.002 0.000 0.291 295 I C 0.467 176.574 176.117 -0.016 0.000 1.046 295 I CA -0.460 60.826 61.300 -0.022 0.000 1.361 295 I CB 1.387 39.373 38.000 -0.024 0.000 1.429 295 I HN 0.262 nan 8.210 nan 0.000 0.558 296 V N 1.215 121.121 119.914 -0.013 0.000 2.876 296 V HA 0.982 5.104 4.120 0.002 0.000 0.312 296 V C -0.595 175.501 176.094 0.003 0.000 1.085 296 V CA -0.537 61.760 62.300 -0.005 0.000 0.945 296 V CB 1.717 33.537 31.823 -0.004 0.000 1.017 296 V HN 0.863 nan 8.190 nan 0.000 0.428 297 S N 3.193 118.902 115.700 0.014 0.000 2.541 297 S HA 0.886 5.357 4.470 0.002 0.000 0.271 297 S C -1.164 173.464 174.600 0.047 0.000 1.133 297 S CA -1.057 57.163 58.200 0.034 0.000 0.876 297 S CB 2.469 65.694 63.200 0.041 0.000 1.105 297 S HN 0.977 nan 8.310 nan 0.000 0.470 298 R N 0.708 121.240 120.500 0.054 0.000 2.510 298 R HA 0.756 5.098 4.340 0.002 0.000 0.287 298 R C -0.168 176.137 176.300 0.009 0.000 1.084 298 R CA -0.365 55.757 56.100 0.036 0.000 0.934 298 R CB 1.682 31.994 30.300 0.021 0.000 1.201 298 R HN 1.063 nan 8.270 nan 0.000 0.431 299 G N 0.841 109.606 108.800 -0.059 0.000 2.866 299 G HA2 0.755 4.716 3.960 0.002 0.000 0.289 299 G HA3 0.755 4.716 3.960 0.002 0.000 0.289 299 G C -1.380 173.363 174.900 -0.262 0.000 1.396 299 G CA -0.590 44.331 45.100 -0.297 0.000 0.848 299 G HN 0.381 nan 8.290 nan 0.000 0.515 300 R N -0.998 119.326 120.500 -0.293 0.000 2.629 300 R HA 0.577 4.918 4.340 0.002 0.000 0.266 300 R C -1.505 174.746 176.300 -0.082 0.000 1.051 300 R CA -0.478 55.517 56.100 -0.175 0.000 0.895 300 R CB 1.813 32.014 30.300 -0.166 0.000 1.246 300 R HN 0.574 nan 8.270 nan 0.000 0.459 301 T N 3.317 117.792 114.554 -0.131 0.000 2.824 301 T HA 0.567 4.918 4.350 0.002 0.000 0.280 301 T C -1.011 173.604 174.700 -0.141 0.000 0.995 301 T CA -0.227 61.875 62.100 0.003 0.000 1.009 301 T CB 0.553 69.425 68.868 0.006 0.000 0.955 301 T HN 0.248 nan 8.240 nan 0.000 0.452 302 F N 2.879 122.783 119.950 -0.076 0.000 2.538 302 F HA 0.438 4.966 4.527 0.002 0.000 0.325 302 F C -1.420 174.333 175.800 -0.079 0.000 1.066 302 F CA -2.531 55.402 58.000 -0.112 0.000 0.946 302 F CB 1.425 40.231 39.000 -0.324 0.000 1.199 302 F HN 0.322 nan 8.300 nan 0.000 0.473 303 P HA -0.030 nan 4.420 nan 0.000 0.245 303 P C -0.473 176.952 177.300 0.208 0.000 1.212 303 P CA 1.033 64.231 63.100 0.165 0.000 0.774 303 P CB -0.011 31.788 31.700 0.164 0.000 0.999 304 H N -2.620 116.542 119.070 0.153 0.000 2.949 304 H HA 0.565 5.122 4.556 0.002 0.000 0.356 304 H C 0.009 175.382 175.328 0.075 0.000 1.212 304 H CA -0.814 55.293 56.048 0.098 0.000 1.136 304 H CB 0.629 30.440 29.762 0.081 0.000 1.869 304 H HN -0.142 nan 8.280 nan 0.000 0.556 305 G N -0.065 108.784 108.800 0.080 0.000 2.590 305 G HA2 0.365 4.326 3.960 0.002 0.000 0.276 305 G HA3 0.365 4.326 3.960 0.002 0.000 0.276 305 G C -0.271 174.563 174.900 -0.110 0.000 1.337 305 G CA -0.531 44.564 45.100 -0.008 0.000 1.030 305 G HN 0.552 nan 8.290 nan 0.000 0.534 306 I N -0.395 120.118 120.570 -0.095 0.000 2.647 306 I HA 0.326 4.497 4.170 0.002 0.000 0.295 306 I C -0.103 176.021 176.117 0.012 0.000 1.078 306 I CA -0.714 60.510 61.300 -0.127 0.000 1.048 306 I CB 2.534 40.386 38.000 -0.247 0.000 1.239 306 I HN 0.597 nan 8.210 nan 0.000 0.421 307 S N 4.751 120.437 115.700 -0.023 0.000 2.501 307 S HA 0.415 4.886 4.470 0.002 0.000 0.301 307 S C 0.718 175.187 174.600 -0.217 0.000 1.096 307 S CA -0.772 57.393 58.200 -0.058 0.000 1.063 307 S CB 2.348 65.525 63.200 -0.040 0.000 1.042 307 S HN 0.730 nan 8.310 nan 0.000 0.494 308 K N 1.593 121.653 120.400 -0.567 0.000 2.031 308 K HA -0.293 4.028 4.320 0.002 0.000 0.228 308 K C 2.155 178.679 176.600 -0.126 0.000 1.050 308 K CA 2.608 58.427 56.287 -0.781 0.000 0.980 308 K CB -0.522 31.672 32.500 -0.508 0.000 0.738 308 K HN 0.923 nan 8.250 nan 0.000 0.451 309 E N -0.089 120.171 120.200 0.100 0.000 2.086 309 E HA -0.226 4.125 4.350 0.002 0.000 0.200 309 E C 1.896 178.577 176.600 0.135 0.000 1.012 309 E CA 2.231 58.733 56.400 0.171 0.000 0.812 309 E CB -1.244 28.426 29.700 -0.051 0.000 0.743 309 E HN 0.388 nan 8.360 nan 0.000 0.453 310 T N 1.676 116.242 114.554 0.021 0.000 2.737 310 T HA -0.114 4.237 4.350 0.002 0.000 0.269 310 T C 2.043 176.739 174.700 -0.006 0.000 1.040 310 T CA 2.112 64.207 62.100 -0.008 0.000 1.142 310 T CB -0.404 68.416 68.868 -0.079 0.000 0.861 310 T HN 0.483 nan 8.240 nan 0.000 0.456 311 A N 0.679 123.488 122.820 -0.019 0.000 1.841 311 A HA -0.041 4.280 4.320 0.002 0.000 0.214 311 A C 1.977 179.610 177.584 0.082 0.000 1.195 311 A CA 1.378 53.434 52.037 0.031 0.000 0.611 311 A CB -1.243 17.787 19.000 0.049 0.000 0.835 311 A HN 0.521 nan 8.150 nan 0.000 0.443 312 Y N 1.267 121.534 120.300 -0.054 0.000 2.062 312 Y HA -0.320 4.231 4.550 0.002 0.000 0.273 312 Y C 3.097 179.061 175.900 0.108 0.000 1.206 312 Y CA 1.971 60.039 58.100 -0.054 0.000 1.125 312 Y CB -0.838 37.470 38.460 -0.253 0.000 0.951 312 Y HN 0.284 nan 8.280 nan 0.000 0.501 313 S N -0.495 115.362 115.700 0.262 0.000 2.354 313 S HA -0.274 4.197 4.470 0.002 0.000 0.219 313 S C 1.942 176.655 174.600 0.188 0.000 1.035 313 S CA 1.560 59.882 58.200 0.203 0.000 1.037 313 S CB -0.494 62.796 63.200 0.150 0.000 0.956 313 S HN 0.429 nan 8.310 nan 0.000 0.428 314 E N 1.642 121.952 120.200 0.182 0.000 2.160 314 E HA -0.098 4.253 4.350 0.002 0.000 0.195 314 E C 2.009 178.710 176.600 0.167 0.000 0.991 314 E CA 1.277 57.795 56.400 0.197 0.000 0.810 314 E CB -0.457 29.404 29.700 0.267 0.000 0.742 314 E HN 0.372 nan 8.360 nan 0.000 0.466 315 S N -0.643 115.160 115.700 0.172 0.000 2.368 315 S HA -0.216 4.255 4.470 0.002 0.000 0.226 315 S C 2.009 176.696 174.600 0.146 0.000 1.044 315 S CA 1.454 59.748 58.200 0.157 0.000 1.062 315 S CB -0.566 62.745 63.200 0.186 0.000 0.931 315 S HN 0.195 nan 8.310 nan 0.000 0.440 316 V N 1.767 121.781 119.914 0.167 0.000 2.295 316 V HA -0.186 3.935 4.120 0.002 0.000 0.246 316 V C 2.324 178.476 176.094 0.096 0.000 1.049 316 V CA 1.694 64.073 62.300 0.131 0.000 1.024 316 V CB -0.517 31.388 31.823 0.138 0.000 0.648 316 V HN 0.423 nan 8.190 nan 0.000 0.447 317 K N -0.448 120.012 120.400 0.100 0.000 2.147 317 K HA -0.080 4.241 4.320 0.002 0.000 0.205 317 K C 1.997 178.635 176.600 0.063 0.000 1.049 317 K CA 1.179 57.512 56.287 0.077 0.000 0.936 317 K CB -0.195 32.354 32.500 0.082 0.000 0.722 317 K HN 0.386 nan 8.250 nan 0.000 0.446 318 L N 0.390 121.656 121.223 0.073 0.000 2.240 318 L HA -0.109 4.233 4.340 0.002 0.000 0.211 318 L C 2.166 179.065 176.870 0.048 0.000 1.106 318 L CA 0.150 55.023 54.840 0.054 0.000 0.793 318 L CB -0.173 41.920 42.059 0.057 0.000 0.927 318 L HN 0.159 nan 8.230 nan 0.000 0.446 319 L N -0.421 120.837 121.223 0.058 0.000 2.095 319 L HA -0.118 4.223 4.340 0.002 0.000 0.204 319 L C 2.408 179.301 176.870 0.038 0.000 1.080 319 L CA 1.658 56.527 54.840 0.050 0.000 0.759 319 L CB -0.542 41.555 42.059 0.063 0.000 0.914 319 L HN 0.199 nan 8.230 nan 0.000 0.439 320 Q N -0.473 119.351 119.800 0.041 0.000 2.119 320 Q HA -0.242 4.100 4.340 0.002 0.000 0.201 320 Q C 2.187 178.201 176.000 0.025 0.000 0.972 320 Q CA 1.588 57.410 55.803 0.031 0.000 0.847 320 Q CB -0.140 28.618 28.738 0.034 0.000 0.903 320 Q HN 0.455 nan 8.270 nan 0.000 0.433 321 K N 0.546 120.962 120.400 0.026 0.000 2.211 321 K HA -0.135 4.186 4.320 0.002 0.000 0.204 321 K C 1.774 178.383 176.600 0.016 0.000 1.047 321 K CA 0.873 57.172 56.287 0.019 0.000 0.935 321 K CB 0.081 32.592 32.500 0.019 0.000 0.728 321 K HN 0.177 nan 8.250 nan 0.000 0.452 322 I N 0.295 120.875 120.570 0.018 0.000 2.188 322 I HA -0.259 3.912 4.170 0.002 0.000 0.237 322 I C 2.078 178.201 176.117 0.010 0.000 1.073 322 I CA 0.757 62.066 61.300 0.014 0.000 1.359 322 I CB -0.348 37.661 38.000 0.015 0.000 1.083 322 I HN 0.091 nan 8.210 nan 0.000 0.412 323 L N 0.688 121.918 121.223 0.012 0.000 1.963 323 L HA -0.304 4.037 4.340 0.002 0.000 0.220 323 L C 2.463 179.337 176.870 0.006 0.000 1.076 323 L CA 1.849 56.694 54.840 0.008 0.000 0.772 323 L CB -0.770 41.295 42.059 0.011 0.000 0.892 323 L HN 0.338 nan 8.230 nan 0.000 0.435 324 E N -0.170 120.036 120.200 0.009 0.000 2.501 324 E HA -0.206 4.145 4.350 0.002 0.000 0.203 324 E C 1.081 177.684 176.600 0.005 0.000 1.072 324 E CA 0.646 57.050 56.400 0.007 0.000 0.885 324 E CB 0.148 29.854 29.700 0.008 0.000 0.813 324 E HN 0.503 nan 8.360 nan 0.000 0.556 325 E N -0.167 120.035 120.200 0.004 0.000 2.583 325 E HA 0.061 4.412 4.350 0.002 0.000 0.213 325 E C -0.750 175.850 176.600 0.000 0.000 0.989 325 E CA -0.135 56.267 56.400 0.002 0.000 0.991 325 E CB 0.748 30.450 29.700 0.003 0.000 1.040 325 E HN -0.003 nan 8.360 nan 0.000 0.481 326 D N 0.275 120.675 120.400 -0.001 0.000 2.990 326 D HA 0.090 4.731 4.640 0.002 0.000 0.227 326 D C -0.632 175.666 176.300 -0.004 0.000 1.249 326 D CA -0.340 53.658 54.000 -0.003 0.000 0.891 326 D CB 1.491 42.288 40.800 -0.005 0.000 1.647 326 D HN -0.154 nan 8.370 nan 0.000 0.530 327 E N 1.416 121.613 120.200 -0.005 0.000 2.403 327 E HA 0.151 4.502 4.350 0.002 0.000 0.188 327 E C 0.127 176.722 176.600 -0.008 0.000 1.056 327 E CA -0.051 56.346 56.400 -0.006 0.000 0.892 327 E CB 0.003 29.700 29.700 -0.005 0.000 1.049 327 E HN 0.257 nan 8.360 nan 0.000 0.465 328 R N 0.395 120.889 120.500 -0.011 0.000 2.637 328 R HA 0.506 4.847 4.340 0.002 0.000 0.291 328 R C -0.483 175.807 176.300 -0.017 0.000 0.963 328 R CA -1.002 55.089 56.100 -0.015 0.000 0.901 328 R CB 1.425 31.714 30.300 -0.018 0.000 1.160 328 R HN -0.198 nan 8.270 nan 0.000 0.457 329 K N 1.621 122.009 120.400 -0.020 0.000 2.286 329 K HA 0.194 4.515 4.320 0.002 0.000 0.256 329 K C -0.034 176.547 176.600 -0.032 0.000 0.999 329 K CA -0.030 56.243 56.287 -0.023 0.000 0.908 329 K CB 0.471 32.956 32.500 -0.025 0.000 0.981 329 K HN 0.401 nan 8.250 nan 0.000 0.500 330 I N 0.962 121.510 120.570 -0.037 0.000 2.562 330 I HA 0.222 4.393 4.170 0.002 0.000 0.301 330 I C 1.247 177.318 176.117 -0.078 0.000 1.003 330 I CA -0.451 60.819 61.300 -0.051 0.000 1.127 330 I CB 1.897 39.870 38.000 -0.045 0.000 1.304 330 I HN 0.687 nan 8.210 nan 0.000 0.446 331 R N 4.190 124.635 120.500 -0.092 0.000 2.140 331 R HA 0.320 4.661 4.340 0.002 0.000 0.200 331 R C 0.136 176.336 176.300 -0.166 0.000 1.069 331 R CA 0.192 56.221 56.100 -0.120 0.000 1.088 331 R CB 0.594 30.833 30.300 -0.102 0.000 1.012 331 R HN 0.535 nan 8.270 nan 0.000 0.500 332 R N 0.193 120.611 120.500 -0.136 0.000 2.686 332 R HA 0.442 4.783 4.340 0.002 0.000 0.286 332 R C -1.549 174.684 176.300 -0.112 0.000 0.969 332 R CA -0.833 55.179 56.100 -0.147 0.000 0.898 332 R CB 2.341 32.582 30.300 -0.098 0.000 1.183 332 R HN 0.083 nan 8.270 nan 0.000 0.456 333 I N 0.540 121.043 120.570 -0.111 0.000 2.619 333 I HA 0.725 4.896 4.170 0.002 0.000 0.292 333 I C -0.701 175.406 176.117 -0.016 0.000 1.100 333 I CA -0.132 61.139 61.300 -0.049 0.000 1.043 333 I CB 2.289 40.274 38.000 -0.025 0.000 1.239 333 I HN 0.728 nan 8.210 nan 0.000 0.420 334 G N 5.209 114.002 108.800 -0.011 0.000 2.721 334 G HA2 0.728 4.690 3.960 0.002 0.000 0.296 334 G HA3 0.728 4.690 3.960 0.002 0.000 0.296 334 G C -1.783 173.091 174.900 -0.044 0.000 1.383 334 G CA -0.200 44.890 45.100 -0.016 0.000 0.788 334 G HN 1.150 nan 8.290 nan 0.000 0.500 335 V N -2.579 117.273 119.914 -0.102 0.000 3.012 335 V HA 0.926 5.047 4.120 0.002 0.000 0.307 335 V C -0.849 175.021 176.094 -0.374 0.000 1.166 335 V CA -1.214 60.952 62.300 -0.224 0.000 0.974 335 V CB 1.861 33.517 31.823 -0.278 0.000 1.040 335 V HN 1.037 nan 8.190 nan 0.000 0.428 336 R N 2.253 122.502 120.500 -0.419 0.000 2.574 336 R HA 0.775 5.116 4.340 0.002 0.000 0.288 336 R C -1.976 174.103 176.300 -0.367 0.000 1.004 336 R CA -0.439 55.438 56.100 -0.371 0.000 0.895 336 R CB 1.760 31.960 30.300 -0.165 0.000 1.191 336 R HN 0.701 nan 8.270 nan 0.000 0.444 337 F N 1.648 121.636 119.950 0.062 0.000 2.470 337 F HA 0.646 5.174 4.527 0.002 0.000 0.329 337 F C 0.770 176.503 175.800 -0.112 0.000 1.072 337 F CA -0.257 57.772 58.000 0.048 0.000 0.989 337 F CB 2.120 41.163 39.000 0.073 0.000 1.193 337 F HN 0.732 nan 8.300 nan 0.000 0.481 338 S N -0.575 115.111 115.700 -0.024 0.000 3.070 338 S HA 0.419 4.890 4.470 0.002 0.000 0.320 338 S C -0.978 173.317 174.600 -0.508 0.000 1.215 338 S CA -1.174 56.735 58.200 -0.486 0.000 0.956 338 S CB 0.844 63.894 63.200 -0.249 0.000 1.337 338 S HN 0.563 nan 8.310 nan 0.000 0.639 339 K N 0.920 121.084 120.400 -0.393 0.000 3.356 339 K HA -0.161 4.160 4.320 0.002 0.000 0.270 339 K C -0.900 175.645 176.600 -0.093 0.000 0.901 339 K CA 0.442 56.618 56.287 -0.186 0.000 0.688 339 K CB -2.091 30.382 32.500 -0.046 0.000 1.460 339 K HN 0.374 nan 8.250 nan 0.000 0.458 340 F N 0.621 120.577 119.950 0.011 0.000 2.532 340 F HA 0.124 4.652 4.527 0.002 0.000 0.323 340 F C 1.755 177.551 175.800 -0.006 0.000 1.234 340 F CA -0.719 57.273 58.000 -0.013 0.000 1.323 340 F CB 0.184 39.171 39.000 -0.023 0.000 1.183 340 F HN 0.015 nan 8.300 nan 0.000 0.589 341 I N 1.278 121.972 120.570 0.207 0.000 2.371 341 I HA 0.108 4.279 4.170 0.002 0.000 0.290 341 I C 0.621 176.788 176.117 0.084 0.000 1.028 341 I CA -0.325 61.040 61.300 0.109 0.000 1.345 341 I CB 0.719 38.762 38.000 0.072 0.000 1.407 341 I HN 0.633 nan 8.210 nan 0.000 0.501 342 E N 3.937 124.178 120.200 0.068 0.000 4.510 342 E HA 0.314 4.665 4.350 0.002 0.000 0.543 342 E C 0.048 176.669 176.600 0.035 0.000 1.470 342 E CA -0.217 56.214 56.400 0.051 0.000 3.557 342 E CB 0.245 29.971 29.700 0.042 0.000 1.518 342 E HN 0.723 nan 8.360 nan 0.000 0.505 343 A N -0.726 122.111 122.820 0.028 0.000 2.389 343 A HA 0.884 5.205 4.320 0.002 0.000 0.293 343 A C -0.336 177.260 177.584 0.019 0.000 1.186 343 A CA 0.205 52.254 52.037 0.020 0.000 0.828 343 A CB 1.158 20.168 19.000 0.018 0.000 1.369 343 A HN 0.673 nan 8.150 nan 0.000 0.446 344 I N 0.000 120.579 120.570 0.015 0.000 2.984 344 I HA 0.000 4.171 4.170 0.002 0.000 0.288 344 I CA 0.000 nan 61.300 nan 0.000 1.566 344 I CB 0.000 nan 38.000 nan 0.000 1.214 344 I HN 0.000 nan 8.210 nan 0.000 0.494