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 2j6t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF IE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 I N 4.838 125.481 120.570 0.121 0.000 2.466 2 I HA 0.606 4.778 4.170 0.002 0.000 0.289 2 I C -0.829 175.402 176.117 0.191 0.000 1.026 2 I CA -0.995 60.424 61.300 0.198 0.000 1.078 2 I CB 2.109 40.234 38.000 0.208 0.000 1.249 2 I HN 0.381 nan 8.210 nan 0.000 0.429 3 V N 6.805 126.851 119.914 0.220 0.000 2.581 3 V HA 0.486 4.608 4.120 0.002 0.000 0.303 3 V C -0.431 175.801 176.094 0.229 0.000 1.041 3 V CA -0.723 61.714 62.300 0.227 0.000 0.907 3 V CB 2.441 34.419 31.823 0.259 0.000 0.994 3 V HN 0.522 nan 8.190 nan 0.000 0.442 4 L N 4.625 125.982 121.223 0.223 0.000 2.372 4 L HA 0.610 4.951 4.340 0.002 0.000 0.273 4 L C -1.283 175.697 176.870 0.184 0.000 0.989 4 L CA -0.411 54.531 54.840 0.169 0.000 0.841 4 L CB 1.144 43.260 42.059 0.095 0.000 1.225 4 L HN 0.634 nan 8.230 nan 0.000 0.414 5 F N 5.821 125.765 119.950 -0.011 0.000 2.404 5 F HA 0.664 5.193 4.527 0.003 0.000 0.339 5 F C -0.835 174.864 175.800 -0.169 0.000 1.105 5 F CA -0.418 57.470 58.000 -0.187 0.000 1.087 5 F CB 1.422 40.264 39.000 -0.265 0.000 1.143 5 F HN 0.117 nan 8.300 nan 0.000 0.491 6 V N 5.120 124.477 119.914 -0.928 0.000 2.487 6 V HA 0.357 4.478 4.120 0.002 0.000 0.298 6 V C -1.232 174.244 176.094 -1.029 0.000 1.028 6 V CA -0.733 61.162 62.300 -0.676 0.000 0.860 6 V CB 1.589 33.234 31.823 -0.296 0.000 0.991 6 V HN 0.676 nan 8.190 nan 0.000 0.427 7 D N 3.721 123.727 120.400 -0.657 0.000 2.620 7 D HA 0.446 5.087 4.640 0.002 0.000 0.252 7 D C -0.745 175.463 176.300 -0.154 0.000 1.207 7 D CA -0.469 53.186 54.000 -0.574 0.000 0.884 7 D CB 1.119 41.707 40.800 -0.353 0.000 1.262 7 D HN 0.152 nan 8.370 nan 0.000 0.552 8 F N 1.653 121.436 119.950 -0.279 0.000 2.538 8 F HA 0.190 4.718 4.527 0.002 0.000 0.371 8 F C 1.213 176.981 175.800 -0.054 0.000 1.087 8 F CA -0.711 57.193 58.000 -0.160 0.000 1.250 8 F CB -0.035 38.855 39.000 -0.183 0.000 1.110 8 F HN 0.153 nan 8.300 nan 0.000 0.570 9 D N 2.604 123.082 120.400 0.130 0.000 2.424 9 D HA -0.021 4.620 4.640 0.002 0.000 0.244 9 D C 0.557 176.813 176.300 -0.074 0.000 1.134 9 D CA 0.079 54.124 54.000 0.074 0.000 0.881 9 D CB -0.001 40.816 40.800 0.029 0.000 1.191 9 D HN 0.608 nan 8.370 nan 0.000 0.445 10 Y N 0.462 120.883 120.300 0.202 0.000 2.915 10 Y HA -0.367 4.184 4.550 0.002 0.000 0.223 10 Y C 0.921 176.881 175.900 0.099 0.000 1.055 10 Y CA -0.392 57.762 58.100 0.090 0.000 0.930 10 Y CB -2.291 36.205 38.460 0.060 0.000 1.091 10 Y HN 0.287 nan 8.280 nan 0.000 0.517 11 F N 1.281 121.187 119.950 -0.074 0.000 2.132 11 F HA -0.431 4.097 4.527 0.002 0.000 0.294 11 F C 2.292 178.079 175.800 -0.021 0.000 1.157 11 F CA 2.454 60.431 58.000 -0.039 0.000 1.258 11 F CB -1.070 37.957 39.000 0.045 0.000 0.927 11 F HN 0.344 nan 8.300 nan 0.000 0.535 12 Y N 0.154 120.168 120.300 -0.477 0.000 2.102 12 Y HA -0.270 4.282 4.550 0.002 0.000 0.280 12 Y C 2.636 178.153 175.900 -0.638 0.000 1.178 12 Y CA 1.099 58.596 58.100 -1.006 0.000 1.146 12 Y CB -1.916 36.067 38.460 -0.796 0.000 0.968 12 Y HN 0.239 nan 8.280 nan 0.000 0.504 13 A N -0.350 122.439 122.820 -0.052 0.000 1.873 13 A HA -0.239 4.083 4.320 0.002 0.000 0.215 13 A C 2.295 179.946 177.584 0.112 0.000 1.186 13 A CA 1.664 53.749 52.037 0.080 0.000 0.616 13 A CB -0.901 18.219 19.000 0.200 0.000 0.823 13 A HN 0.524 nan 8.150 nan 0.000 0.442 14 Q N -0.206 119.633 119.800 0.065 0.000 2.226 14 Q HA -0.118 4.224 4.340 0.002 0.000 0.204 14 Q C 1.849 177.769 176.000 -0.133 0.000 0.975 14 Q CA 1.609 57.349 55.803 -0.106 0.000 0.866 14 Q CB -0.164 28.187 28.738 -0.646 0.000 0.915 14 Q HN 0.455 nan 8.270 nan 0.000 0.440 15 V N 1.036 120.804 119.914 -0.244 0.000 2.379 15 V HA -0.196 3.925 4.120 0.002 0.000 0.245 15 V C 2.166 178.236 176.094 -0.040 0.000 1.044 15 V CA 1.655 63.836 62.300 -0.198 0.000 1.036 15 V CB -0.420 31.217 31.823 -0.310 0.000 0.664 15 V HN 0.329 nan 8.190 nan 0.000 0.453 16 E N 0.272 120.470 120.200 -0.004 0.000 2.118 16 E HA -0.231 4.120 4.350 0.002 0.000 0.195 16 E C 2.192 178.819 176.600 0.044 0.000 0.992 16 E CA 1.322 57.758 56.400 0.061 0.000 0.804 16 E CB -0.200 29.547 29.700 0.080 0.000 0.741 16 E HN 0.704 nan 8.360 nan 0.000 0.458 17 E N 0.359 120.588 120.200 0.048 0.000 2.077 17 E HA -0.118 4.233 4.350 0.002 0.000 0.193 17 E C 2.268 178.886 176.600 0.031 0.000 0.989 17 E CA 0.974 57.407 56.400 0.056 0.000 0.800 17 E CB -0.015 29.746 29.700 0.102 0.000 0.746 17 E HN 0.025 nan 8.360 nan 0.000 0.452 18 V N 1.225 121.144 119.914 0.009 0.000 2.332 18 V HA -0.244 3.877 4.120 0.002 0.000 0.248 18 V C 2.135 178.232 176.094 0.005 0.000 1.055 18 V CA 1.366 63.665 62.300 -0.002 0.000 1.038 18 V CB -0.288 31.520 31.823 -0.025 0.000 0.651 18 V HN 0.202 nan 8.190 nan 0.000 0.450 19 L N -0.340 120.889 121.223 0.011 0.000 2.291 19 L HA 0.062 4.403 4.340 0.002 0.000 0.214 19 L C 1.216 178.096 176.870 0.016 0.000 1.120 19 L CA 1.479 56.327 54.840 0.013 0.000 0.799 19 L CB -0.747 41.324 42.059 0.019 0.000 0.925 19 L HN 0.484 nan 8.230 nan 0.000 0.446 20 N N -1.194 117.518 118.700 0.021 0.000 2.722 20 N HA 0.153 4.894 4.740 0.002 0.000 0.242 20 N C -2.167 173.357 175.510 0.023 0.000 1.398 20 N CA -0.989 52.074 53.050 0.021 0.000 0.755 20 N CB 1.125 39.627 38.487 0.025 0.000 1.268 20 N HN -0.192 nan 8.380 nan 0.000 0.522 21 P HA -0.231 nan 4.420 nan 0.000 0.218 21 P C 1.492 178.805 177.300 0.023 0.000 1.146 21 P CA 1.264 64.377 63.100 0.022 0.000 0.820 21 P CB 0.166 31.876 31.700 0.016 0.000 0.778 22 S N -1.023 114.689 115.700 0.019 0.000 2.420 22 S HA -0.183 4.288 4.470 0.002 0.000 0.237 22 S C 1.827 176.439 174.600 0.019 0.000 1.023 22 S CA 1.163 59.374 58.200 0.018 0.000 0.991 22 S CB -1.593 61.616 63.200 0.015 0.000 0.792 22 S HN 0.135 nan 8.310 nan 0.000 0.488 23 L N 0.086 121.324 121.223 0.024 0.000 2.056 23 L HA 0.073 4.414 4.340 0.002 0.000 0.207 23 L C 1.356 178.242 176.870 0.027 0.000 1.078 23 L CA 0.658 55.512 54.840 0.023 0.000 0.749 23 L CB -0.696 41.382 42.059 0.030 0.000 0.901 23 L HN 0.195 nan 8.230 nan 0.000 0.433 24 K N 0.335 120.757 120.400 0.038 0.000 2.510 24 K HA -0.019 4.303 4.320 0.002 0.000 0.272 24 K C 0.959 177.577 176.600 0.029 0.000 1.025 24 K CA 1.154 57.468 56.287 0.045 0.000 1.134 24 K CB 0.011 32.536 32.500 0.043 0.000 0.827 24 K HN 0.380 nan 8.250 nan 0.000 0.485 25 G N 2.956 111.771 108.800 0.025 0.000 2.490 25 G HA2 -0.276 3.685 3.960 0.002 0.000 0.214 25 G HA3 -0.276 3.685 3.960 0.002 0.000 0.214 25 G C -0.338 174.569 174.900 0.011 0.000 1.151 25 G CA -0.037 45.072 45.100 0.017 0.000 0.684 25 G HN 0.531 nan 8.290 nan 0.000 0.518 26 K N 2.726 123.129 120.400 0.006 0.000 2.144 26 K HA 0.478 4.800 4.320 0.002 0.000 0.270 26 K C -2.368 174.218 176.600 -0.022 0.000 1.005 26 K CA -1.467 54.818 56.287 -0.003 0.000 0.932 26 K CB 1.416 33.911 32.500 -0.009 0.000 1.021 26 K HN 0.169 nan 8.250 nan 0.000 0.462 27 P HA 0.017 nan 4.420 nan 0.000 0.271 27 P C -0.770 176.462 177.300 -0.114 0.000 1.226 27 P CA -0.126 62.942 63.100 -0.053 0.000 0.765 27 P CB 0.671 32.367 31.700 -0.005 0.000 0.835 28 V N 4.896 124.743 119.914 -0.111 0.000 2.459 28 V HA 0.322 4.443 4.120 0.002 0.000 0.295 28 V C 0.347 176.367 176.094 -0.124 0.000 1.029 28 V CA -0.722 61.510 62.300 -0.114 0.000 0.874 28 V CB 2.145 33.947 31.823 -0.034 0.000 0.985 28 V HN 0.264 nan 8.190 nan 0.000 0.438 29 V N 5.231 125.044 119.914 -0.169 0.000 2.349 29 V HA 0.333 4.454 4.120 0.002 0.000 0.284 29 V C -0.154 175.970 176.094 0.050 0.000 1.014 29 V CA -0.586 61.665 62.300 -0.083 0.000 0.826 29 V CB 1.807 33.545 31.823 -0.141 0.000 1.009 29 V HN 0.636 nan 8.190 nan 0.000 0.431 30 V N 5.004 124.958 119.914 0.066 0.000 2.389 30 V HA 0.309 4.430 4.120 0.002 0.000 0.264 30 V C 0.270 176.414 176.094 0.083 0.000 1.049 30 V CA -0.215 62.157 62.300 0.120 0.000 0.932 30 V CB 0.516 32.425 31.823 0.145 0.000 1.011 30 V HN 1.047 nan 8.190 nan 0.000 0.475 31 C N 4.018 123.334 119.300 0.027 0.000 2.667 31 C HA 0.801 5.262 4.460 0.002 0.000 0.323 31 C C -0.028 174.777 174.990 -0.309 0.000 1.214 31 C CA -1.092 57.801 59.018 -0.207 0.000 1.721 31 C CB 1.223 28.689 27.740 -0.457 0.000 2.275 31 C HN 0.488 nan 8.230 nan 0.000 0.491 32 V N 1.869 121.595 119.914 -0.314 0.000 2.304 32 V HA 0.286 4.407 4.120 0.002 0.000 0.269 32 V C -0.632 175.277 176.094 -0.309 0.000 1.036 32 V CA 0.055 62.245 62.300 -0.185 0.000 0.840 32 V CB -0.441 31.346 31.823 -0.060 0.000 1.036 32 V HN 0.687 nan 8.190 nan 0.000 0.466 33 F N 3.002 122.945 119.950 -0.012 0.000 2.471 33 F HA 0.204 4.733 4.527 0.002 0.000 0.365 33 F C 1.559 177.315 175.800 -0.073 0.000 1.095 33 F CA -0.150 57.815 58.000 -0.057 0.000 1.174 33 F CB 1.330 40.302 39.000 -0.047 0.000 1.105 33 F HN 0.554 nan 8.300 nan 0.000 0.535 34 S N 1.672 117.374 115.700 0.003 0.000 2.763 34 S HA 0.235 4.706 4.470 0.002 0.000 0.237 34 S C 1.691 176.265 174.600 -0.043 0.000 0.966 34 S CA -0.046 58.129 58.200 -0.042 0.000 1.017 34 S CB -0.719 62.417 63.200 -0.107 0.000 0.780 34 S HN 1.122 nan 8.310 nan 0.000 0.476 35 G N 1.971 110.773 108.800 0.004 0.000 2.249 35 G HA2 -0.400 3.561 3.960 0.002 0.000 0.273 35 G HA3 -0.400 3.561 3.960 0.002 0.000 0.273 35 G C 1.096 175.983 174.900 -0.021 0.000 0.995 35 G CA 1.219 46.320 45.100 0.002 0.000 0.671 35 G HN 0.601 nan 8.290 nan 0.000 0.539 36 R N -0.279 120.162 120.500 -0.098 0.000 1.730 36 R HA 0.301 4.642 4.340 0.002 0.000 0.133 36 R C 1.918 178.231 176.300 0.022 0.000 0.773 36 R CA 1.234 57.306 56.100 -0.046 0.000 1.633 36 R CB -0.705 29.532 30.300 -0.104 0.000 0.594 36 R HN 0.537 nan 8.270 nan 0.000 0.666 37 F N 0.626 120.595 119.950 0.031 0.000 2.192 37 F HA 0.319 4.847 4.527 0.002 0.000 0.269 37 F C 0.501 176.320 175.800 0.032 0.000 0.946 37 F CA -1.044 56.971 58.000 0.025 0.000 1.139 37 F CB -0.259 38.751 39.000 0.016 0.000 1.877 37 F HN 0.076 nan 8.300 nan 0.000 0.571 38 E N 0.181 120.558 120.200 0.296 0.000 2.289 38 E HA 0.074 4.426 4.350 0.002 0.000 0.278 38 E C -0.900 175.769 176.600 0.114 0.000 1.032 38 E CA -0.167 56.313 56.400 0.134 0.000 0.854 38 E CB 0.095 29.867 29.700 0.120 0.000 1.046 38 E HN 0.622 nan 8.360 nan 0.000 0.409 39 D N 2.085 122.525 120.400 0.067 0.000 2.911 39 D HA -0.177 4.464 4.640 0.002 0.000 0.227 39 D C -0.610 175.679 176.300 -0.017 0.000 1.164 39 D CA 1.360 55.453 54.000 0.154 0.000 0.782 39 D CB -1.548 39.311 40.800 0.098 0.000 1.094 39 D HN 0.416 nan 8.370 nan 0.000 0.425 40 S N -0.953 114.561 115.700 -0.310 0.000 2.565 40 S HA 0.697 5.169 4.470 0.002 0.000 0.274 40 S C 0.782 175.195 174.600 -0.311 0.000 1.309 40 S CA 0.447 58.230 58.200 -0.694 0.000 1.043 40 S CB 2.581 64.827 63.200 -1.591 0.000 0.939 40 S HN 0.931 nan 8.310 nan 0.000 0.504 41 G N 0.486 109.133 108.800 -0.255 0.000 2.359 41 G HA2 0.534 4.495 3.960 0.002 0.000 0.303 41 G HA3 0.534 4.495 3.960 0.002 0.000 0.303 41 G C -0.852 173.948 174.900 -0.168 0.000 1.293 41 G CA -0.392 44.586 45.100 -0.205 0.000 0.964 41 G HN 1.541 nan 8.290 nan 0.000 0.531 42 A N -1.359 121.364 122.820 -0.161 0.000 2.387 42 A HA 0.900 5.221 4.320 0.002 0.000 0.303 42 A C -0.315 177.190 177.584 -0.132 0.000 1.145 42 A CA -0.393 51.577 52.037 -0.112 0.000 0.801 42 A CB 1.752 20.711 19.000 -0.067 0.000 1.342 42 A HN 1.777 nan 8.150 nan 0.000 0.440 43 V N 1.509 121.377 119.914 -0.077 0.000 2.406 43 V HA 0.413 4.534 4.120 0.002 0.000 0.272 43 V C 1.380 177.454 176.094 -0.033 0.000 1.043 43 V CA 0.420 62.688 62.300 -0.053 0.000 0.915 43 V CB 0.556 32.369 31.823 -0.017 0.000 0.988 43 V HN 1.156 nan 8.190 nan 0.000 0.466 44 A N 4.204 127.024 122.820 0.000 0.000 1.873 44 A HA 0.123 4.444 4.320 0.002 0.000 0.215 44 A C 1.141 178.698 177.584 -0.046 0.000 1.186 44 A CA 1.930 53.988 52.037 0.035 0.000 0.616 44 A CB 0.036 19.159 19.000 0.205 0.000 0.823 44 A HN 0.787 nan 8.150 nan 0.000 0.442 45 T N -4.171 110.364 114.554 -0.031 0.000 2.686 45 T HA 0.538 4.889 4.350 0.002 0.000 0.308 45 T C -1.836 172.836 174.700 -0.047 0.000 1.667 45 T CA 0.126 62.181 62.100 -0.076 0.000 0.987 45 T CB 0.988 69.773 68.868 -0.139 0.000 1.652 45 T HN 1.318 nan 8.240 nan 0.000 0.496 46 A N 1.963 124.732 122.820 -0.084 0.000 2.556 46 A HA 0.790 5.111 4.320 0.002 0.000 0.294 46 A C -0.702 176.772 177.584 -0.183 0.000 1.091 46 A CA -0.827 51.149 52.037 -0.101 0.000 0.704 46 A CB 1.310 20.246 19.000 -0.107 0.000 1.300 46 A HN 0.999 nan 8.150 nan 0.000 0.406 47 N N -0.185 118.377 118.700 -0.231 0.000 2.424 47 N HA 0.198 4.939 4.740 0.002 0.000 0.257 47 N C 0.243 175.479 175.510 -0.456 0.000 1.250 47 N CA -0.075 52.635 53.050 -0.567 0.000 0.946 47 N CB -0.109 38.039 38.487 -0.564 0.000 1.175 47 N HN 0.565 nan 8.380 nan 0.000 0.477 48 Y N -0.567 119.396 120.300 -0.561 0.000 2.315 48 Y HA -0.171 4.380 4.550 0.002 0.000 0.288 48 Y C 1.811 177.578 175.900 -0.223 0.000 1.154 48 Y CA 1.508 59.427 58.100 -0.301 0.000 1.229 48 Y CB -0.254 38.056 38.460 -0.249 0.000 0.980 48 Y HN 0.591 nan 8.280 nan 0.000 0.540 49 E N 0.002 120.159 120.200 -0.072 0.000 2.058 49 E HA -0.231 4.121 4.350 0.002 0.000 0.194 49 E C 2.380 178.977 176.600 -0.005 0.000 0.997 49 E CA 1.518 57.898 56.400 -0.034 0.000 0.801 49 E CB -0.634 29.056 29.700 -0.016 0.000 0.746 49 E HN 0.428 nan 8.360 nan 0.000 0.450 50 A N 0.341 123.147 122.820 -0.023 0.000 1.970 50 A HA -0.062 4.259 4.320 0.002 0.000 0.216 50 A C 2.090 179.674 177.584 -0.001 0.000 1.170 50 A CA 1.132 53.198 52.037 0.049 0.000 0.645 50 A CB -0.308 18.678 19.000 -0.023 0.000 0.816 50 A HN 0.065 nan 8.150 nan 0.000 0.447 51 R N 0.090 120.517 120.500 -0.122 0.000 2.120 51 R HA -0.112 4.229 4.340 0.002 0.000 0.234 51 R C 1.819 178.025 176.300 -0.157 0.000 1.123 51 R CA 1.520 57.523 56.100 -0.160 0.000 0.975 51 R CB -0.174 29.942 30.300 -0.306 0.000 0.866 51 R HN 0.509 nan 8.270 nan 0.000 0.446 52 K N -0.779 119.471 120.400 -0.250 0.000 2.211 52 K HA -0.147 4.175 4.320 0.002 0.000 0.204 52 K C 0.726 176.990 176.600 -0.560 0.000 1.047 52 K CA 1.100 57.118 56.287 -0.449 0.000 0.935 52 K CB 0.039 32.123 32.500 -0.692 0.000 0.728 52 K HN 0.173 nan 8.250 nan 0.000 0.452 53 F N -0.384 119.554 119.950 -0.020 0.000 2.647 53 F HA 0.261 4.790 4.527 0.002 0.000 0.300 53 F C 1.155 176.948 175.800 -0.013 0.000 1.106 53 F CA -0.089 57.904 58.000 -0.012 0.000 1.313 53 F CB 0.801 39.796 39.000 -0.007 0.000 1.007 53 F HN 0.089 nan 8.300 nan 0.000 0.536 54 G N 0.368 109.207 108.800 0.065 0.000 2.132 54 G HA2 -0.228 3.734 3.960 0.002 0.000 0.234 54 G HA3 -0.228 3.734 3.960 0.002 0.000 0.234 54 G C -0.214 174.708 174.900 0.037 0.000 0.989 54 G CA -0.055 45.069 45.100 0.039 0.000 0.676 54 G HN 0.132 nan 8.290 nan 0.000 0.522 55 V N 2.047 121.985 119.914 0.041 0.000 2.334 55 V HA 0.588 4.710 4.120 0.002 0.000 0.267 55 V C 0.547 176.626 176.094 -0.024 0.000 1.040 55 V CA 0.570 62.889 62.300 0.031 0.000 0.866 55 V CB 0.813 32.672 31.823 0.060 0.000 1.019 55 V HN 0.655 nan 8.190 nan 0.000 0.468 56 K N 3.592 123.974 120.400 -0.031 0.000 2.495 56 K HA 0.897 5.218 4.320 0.002 0.000 0.268 56 K C -0.382 176.187 176.600 -0.052 0.000 1.008 56 K CA -0.990 55.258 56.287 -0.064 0.000 0.882 56 K CB 1.853 34.306 32.500 -0.078 0.000 1.443 56 K HN 0.454 nan 8.250 nan 0.000 0.447 57 A N 0.152 122.929 122.820 -0.070 0.000 2.587 57 A HA 0.359 4.681 4.320 0.002 0.000 0.235 57 A C 1.280 178.835 177.584 -0.047 0.000 1.044 57 A CA 1.407 53.406 52.037 -0.063 0.000 0.754 57 A CB -1.299 17.651 19.000 -0.083 0.000 0.968 57 A HN 1.368 nan 8.150 nan 0.000 0.509 58 G N 1.229 110.006 108.800 -0.039 0.000 2.308 58 G HA2 -0.229 3.732 3.960 0.002 0.000 0.221 58 G HA3 -0.229 3.732 3.960 0.002 0.000 0.221 58 G C 0.517 175.402 174.900 -0.025 0.000 1.032 58 G CA 0.242 45.323 45.100 -0.032 0.000 0.623 58 G HN 2.037 nan 8.290 nan 0.000 0.506 59 I N 0.698 121.255 120.570 -0.021 0.000 2.662 59 I HA 0.656 4.827 4.170 0.002 0.000 0.291 59 I C -2.313 173.795 176.117 -0.015 0.000 1.046 59 I CA -2.219 59.074 61.300 -0.011 0.000 1.361 59 I CB 1.196 39.196 38.000 -0.001 0.000 1.429 59 I HN -0.056 nan 8.210 nan 0.000 0.558 60 P HA 0.151 nan 4.420 nan 0.000 0.265 60 P C 0.745 178.035 177.300 -0.016 0.000 1.193 60 P CA 0.098 63.192 63.100 -0.009 0.000 0.765 60 P CB 0.637 32.354 31.700 0.028 0.000 0.823 61 I N 2.411 122.943 120.570 -0.063 0.000 2.151 61 I HA -0.268 3.903 4.170 0.002 0.000 0.243 61 I C 2.192 178.285 176.117 -0.041 0.000 1.080 61 I CA 1.420 62.671 61.300 -0.081 0.000 1.339 61 I CB -0.592 37.296 38.000 -0.186 0.000 1.039 61 I HN 0.190 nan 8.210 nan 0.000 0.409 62 V N 0.861 120.773 119.914 -0.004 0.000 2.278 62 V HA -0.308 3.813 4.120 0.002 0.000 0.251 62 V C 2.589 178.700 176.094 0.029 0.000 1.062 62 V CA 2.011 64.331 62.300 0.034 0.000 1.038 62 V CB -0.573 31.317 31.823 0.113 0.000 0.646 62 V HN 0.431 nan 8.190 nan 0.000 0.447 63 E N -0.355 119.865 120.200 0.034 0.000 2.150 63 E HA -0.105 4.247 4.350 0.002 0.000 0.193 63 E C 2.255 178.885 176.600 0.050 0.000 0.985 63 E CA 1.327 57.749 56.400 0.037 0.000 0.814 63 E CB -0.540 29.179 29.700 0.033 0.000 0.752 63 E HN 0.613 nan 8.360 nan 0.000 0.466 64 A N 1.741 124.599 122.820 0.064 0.000 1.841 64 A HA -0.179 4.142 4.320 0.002 0.000 0.214 64 A C 2.065 179.745 177.584 0.159 0.000 1.195 64 A CA 1.486 53.600 52.037 0.128 0.000 0.611 64 A CB -0.399 18.719 19.000 0.196 0.000 0.835 64 A HN 0.100 nan 8.150 nan 0.000 0.443 65 K N -0.330 120.116 120.400 0.075 0.000 2.218 65 K HA -0.218 4.103 4.320 0.002 0.000 0.205 65 K C 2.138 178.772 176.600 0.057 0.000 1.046 65 K CA 1.687 57.992 56.287 0.030 0.000 0.933 65 K CB -0.157 32.242 32.500 -0.169 0.000 0.728 65 K HN 0.562 nan 8.250 nan 0.000 0.454 66 K N 1.134 121.558 120.400 0.041 0.000 2.062 66 K HA -0.081 4.241 4.320 0.002 0.000 0.205 66 K C 1.991 178.608 176.600 0.028 0.000 1.051 66 K CA 0.935 57.239 56.287 0.029 0.000 0.941 66 K CB 0.073 32.588 32.500 0.025 0.000 0.719 66 K HN 0.053 nan 8.250 nan 0.000 0.440 67 I N 0.662 121.259 120.570 0.044 0.000 2.277 67 I HA -0.136 4.036 4.170 0.002 0.000 0.243 67 I C 0.776 176.883 176.117 -0.018 0.000 1.094 67 I CA 0.822 62.136 61.300 0.023 0.000 1.393 67 I CB 0.257 38.293 38.000 0.060 0.000 1.078 67 I HN 0.083 nan 8.210 nan 0.000 0.417 68 L N 2.389 123.636 121.223 0.041 0.000 2.637 68 L HA 0.253 4.594 4.340 0.002 0.000 0.241 68 L C -1.608 175.337 176.870 0.125 0.000 1.398 68 L CA -1.064 53.783 54.840 0.012 0.000 0.895 68 L CB 0.609 42.670 42.059 0.004 0.000 1.183 68 L HN -0.056 nan 8.230 nan 0.000 0.497 69 P HA -0.153 nan 4.420 nan 0.000 0.222 69 P C 0.460 177.854 177.300 0.157 0.000 1.142 69 P CA 1.252 64.428 63.100 0.127 0.000 0.788 69 P CB 0.362 32.092 31.700 0.051 0.000 0.767 70 N N -0.750 118.005 118.700 0.092 0.000 2.205 70 N HA 0.159 4.901 4.740 0.002 0.000 0.201 70 N C 0.783 176.311 175.510 0.030 0.000 1.128 70 N CA -0.056 53.033 53.050 0.065 0.000 0.867 70 N CB 0.243 38.738 38.487 0.014 0.000 0.996 70 N HN 0.119 nan 8.380 nan 0.000 0.503 71 A N 0.521 123.333 122.820 -0.013 0.000 2.346 71 A HA 0.364 4.685 4.320 0.002 0.000 0.252 71 A C 0.430 177.825 177.584 -0.315 0.000 1.089 71 A CA -0.247 51.669 52.037 -0.201 0.000 0.797 71 A CB 0.467 19.268 19.000 -0.331 0.000 1.047 71 A HN -0.024 nan 8.150 nan 0.000 0.494 72 V N 1.012 120.750 119.914 -0.293 0.000 2.530 72 V HA 0.222 4.343 4.120 0.002 0.000 0.282 72 V C -0.895 174.991 176.094 -0.347 0.000 1.048 72 V CA 0.283 62.473 62.300 -0.182 0.000 0.997 72 V CB -0.123 31.656 31.823 -0.074 0.000 0.987 72 V HN 0.629 nan 8.190 nan 0.000 0.477 73 Y N 5.177 125.532 120.300 0.092 0.000 2.328 73 Y HA 0.674 5.226 4.550 0.002 0.000 0.336 73 Y C -0.002 176.004 175.900 0.176 0.000 0.960 73 Y CA -0.544 57.642 58.100 0.144 0.000 1.134 73 Y CB 1.449 40.027 38.460 0.198 0.000 1.166 73 Y HN 0.434 nan 8.280 nan 0.000 0.464 74 L N 5.935 127.339 121.223 0.301 0.000 2.333 74 L HA 0.652 4.993 4.340 0.002 0.000 0.269 74 L C -2.548 174.533 176.870 0.351 0.000 1.010 74 L CA -2.328 52.671 54.840 0.266 0.000 0.818 74 L CB 2.554 44.718 42.059 0.175 0.000 1.306 74 L HN 0.356 nan 8.230 nan 0.000 0.430 75 P HA 0.138 nan 4.420 nan 0.000 0.297 75 P C -0.579 176.855 177.300 0.222 0.000 1.331 75 P CA -0.601 62.715 63.100 0.361 0.000 0.803 75 P CB 1.382 33.255 31.700 0.287 0.000 0.929 76 M N 4.850 124.577 119.600 0.212 0.000 2.286 76 M HA -0.078 4.403 4.480 0.002 0.000 0.365 76 M C 0.079 176.400 176.300 0.035 0.000 1.443 76 M CA 1.062 56.496 55.300 0.223 0.000 0.951 76 M CB -0.026 32.704 32.600 0.216 0.000 1.961 76 M HN 0.287 nan 8.290 nan 0.000 0.468 77 R N 4.197 124.554 120.500 -0.237 0.000 2.860 77 R HA 0.148 4.489 4.340 0.002 0.000 0.282 77 R C 0.871 176.484 176.300 -1.146 0.000 1.408 77 R CA -0.643 55.094 56.100 -0.605 0.000 1.636 77 R CB 0.542 30.527 30.300 -0.526 0.000 1.187 77 R HN 0.691 nan 8.270 nan 0.000 0.611 78 K N 1.654 121.702 120.400 -0.588 0.000 2.032 78 K HA -0.245 4.076 4.320 0.002 0.000 0.218 78 K C 1.016 177.436 176.600 -0.300 0.000 1.054 78 K CA 2.030 58.094 56.287 -0.372 0.000 0.941 78 K CB 0.319 32.760 32.500 -0.099 0.000 0.720 78 K HN 0.331 nan 8.250 nan 0.000 0.449 79 E N 0.146 120.212 120.200 -0.224 0.000 2.097 79 E HA -0.149 4.202 4.350 0.002 0.000 0.196 79 E C 2.090 178.600 176.600 -0.150 0.000 1.000 79 E CA 1.157 57.483 56.400 -0.124 0.000 0.804 79 E CB -0.396 29.251 29.700 -0.088 0.000 0.740 79 E HN 0.071 nan 8.360 nan 0.000 0.454 80 V N 0.474 120.204 119.914 -0.306 0.000 2.233 80 V HA -0.294 3.827 4.120 0.002 0.000 0.247 80 V C 1.943 177.962 176.094 -0.125 0.000 1.050 80 V CA 2.034 64.182 62.300 -0.253 0.000 1.010 80 V CB -0.790 30.811 31.823 -0.370 0.000 0.637 80 V HN 0.249 nan 8.190 nan 0.000 0.444 81 Y N 0.507 120.746 120.300 -0.102 0.000 2.207 81 Y HA -0.259 4.293 4.550 0.002 0.000 0.287 81 Y C 2.600 178.626 175.900 0.211 0.000 1.156 81 Y CA 1.424 59.489 58.100 -0.060 0.000 1.182 81 Y CB -1.264 37.055 38.460 -0.236 0.000 0.979 81 Y HN 0.294 nan 8.280 nan 0.000 0.521 82 Q N 0.678 120.620 119.800 0.237 0.000 2.050 82 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 82 Q C 2.066 178.180 176.000 0.190 0.000 0.980 82 Q CA 1.990 57.928 55.803 0.225 0.000 0.840 82 Q CB -0.357 28.456 28.738 0.125 0.000 0.898 82 Q HN 0.584 nan 8.270 nan 0.000 0.424 83 Q N -0.946 118.926 119.800 0.121 0.000 2.119 83 Q HA -0.096 4.245 4.340 0.002 0.000 0.201 83 Q C 2.102 178.179 176.000 0.128 0.000 0.972 83 Q CA 1.568 57.429 55.803 0.098 0.000 0.847 83 Q CB 0.065 28.834 28.738 0.050 0.000 0.903 83 Q HN 0.284 nan 8.270 nan 0.000 0.433 84 V N 0.284 120.299 119.914 0.169 0.000 2.343 84 V HA -0.257 3.864 4.120 0.002 0.000 0.247 84 V C 2.340 178.588 176.094 0.257 0.000 1.051 84 V CA 1.863 64.273 62.300 0.184 0.000 1.036 84 V CB -0.619 31.315 31.823 0.185 0.000 0.654 84 V HN 0.350 nan 8.190 nan 0.000 0.451 85 S N -0.011 115.937 115.700 0.413 0.000 2.353 85 S HA -0.236 4.235 4.470 0.002 0.000 0.222 85 S C 2.263 176.990 174.600 0.211 0.000 1.035 85 S CA 2.178 60.603 58.200 0.375 0.000 1.025 85 S CB -0.414 62.995 63.200 0.348 0.000 0.902 85 S HN 0.608 nan 8.310 nan 0.000 0.440 86 S N 1.484 117.284 115.700 0.167 0.000 2.392 86 S HA -0.130 4.341 4.470 0.002 0.000 0.232 86 S C 1.975 176.628 174.600 0.088 0.000 1.041 86 S CA 1.289 59.557 58.200 0.113 0.000 1.026 86 S CB -0.391 62.865 63.200 0.094 0.000 0.845 86 S HN 0.518 nan 8.310 nan 0.000 0.465 87 R N 0.598 121.146 120.500 0.080 0.000 2.061 87 R HA 0.069 4.411 4.340 0.002 0.000 0.230 87 R C 2.307 178.623 176.300 0.027 0.000 1.140 87 R CA 1.340 57.469 56.100 0.048 0.000 0.940 87 R CB -0.642 29.680 30.300 0.036 0.000 0.839 87 R HN 0.393 nan 8.270 nan 0.000 0.429 88 I N 0.705 121.270 120.570 -0.007 0.000 2.248 88 I HA -0.312 3.859 4.170 0.002 0.000 0.248 88 I C 2.435 178.552 176.117 -0.001 0.000 1.107 88 I CA 1.184 62.421 61.300 -0.105 0.000 1.373 88 I CB -0.197 37.557 38.000 -0.409 0.000 1.055 88 I HN 0.162 nan 8.210 nan 0.000 0.418 89 M N 0.862 120.514 119.600 0.088 0.000 2.086 89 M HA -0.176 4.306 4.480 0.002 0.000 0.261 89 M C 1.927 178.278 176.300 0.084 0.000 1.067 89 M CA 1.773 57.141 55.300 0.115 0.000 1.116 89 M CB -0.720 31.949 32.600 0.116 0.000 1.348 89 M HN 0.134 nan 8.290 nan 0.000 0.407 90 N N 0.061 118.803 118.700 0.070 0.000 2.205 90 N HA -0.125 4.617 4.740 0.002 0.000 0.186 90 N C 1.674 177.232 175.510 0.079 0.000 1.015 90 N CA 1.315 54.404 53.050 0.065 0.000 0.862 90 N CB -0.517 38.000 38.487 0.050 0.000 0.986 90 N HN 0.406 nan 8.380 nan 0.000 0.429 91 L N 0.510 121.782 121.223 0.082 0.000 2.046 91 L HA -0.111 4.230 4.340 0.002 0.000 0.208 91 L C 2.205 179.231 176.870 0.261 0.000 1.077 91 L CA 0.907 55.829 54.840 0.137 0.000 0.747 91 L CB -0.720 41.401 42.059 0.103 0.000 0.896 91 L HN 0.137 nan 8.230 nan 0.000 0.432 92 L N -0.338 120.994 121.223 0.182 0.000 2.083 92 L HA -0.199 4.143 4.340 0.002 0.000 0.209 92 L C 2.772 179.801 176.870 0.265 0.000 1.083 92 L CA 1.176 56.144 54.840 0.214 0.000 0.752 92 L CB -0.604 41.506 42.059 0.084 0.000 0.899 92 L HN 0.206 nan 8.230 nan 0.000 0.433 93 R N 0.169 120.765 120.500 0.160 0.000 2.170 93 R HA -0.158 4.183 4.340 0.002 0.000 0.242 93 R C 1.790 178.143 176.300 0.088 0.000 1.145 93 R CA 1.069 57.235 56.100 0.111 0.000 0.984 93 R CB -0.084 30.261 30.300 0.075 0.000 0.869 93 R HN 0.301 nan 8.270 nan 0.000 0.455 94 E N -0.828 119.420 120.200 0.080 0.000 2.511 94 E HA -0.115 4.237 4.350 0.002 0.000 0.196 94 E C 0.435 176.852 176.600 -0.305 0.000 1.066 94 E CA 0.809 57.148 56.400 -0.102 0.000 0.871 94 E CB 0.154 29.757 29.700 -0.161 0.000 0.863 94 E HN 0.535 nan 8.360 nan 0.000 0.520 95 Y N -1.148 119.164 120.300 0.019 0.000 2.430 95 Y HA 0.237 4.789 4.550 0.002 0.000 0.254 95 Y C 0.817 176.736 175.900 0.031 0.000 1.088 95 Y CA -0.154 57.959 58.100 0.023 0.000 1.267 95 Y CB 1.228 39.700 38.460 0.020 0.000 1.204 95 Y HN -0.194 nan 8.280 nan 0.000 0.515 96 S N -0.788 115.008 115.700 0.160 0.000 2.542 96 S HA 0.263 4.734 4.470 0.002 0.000 0.276 96 S C -0.286 174.365 174.600 0.085 0.000 1.148 96 S CA -0.570 57.697 58.200 0.112 0.000 0.886 96 S CB 0.985 64.260 63.200 0.127 0.000 1.109 96 S HN 0.111 nan 8.310 nan 0.000 0.458 97 E N 2.300 122.537 120.200 0.062 0.000 2.072 97 E HA 0.092 4.444 4.350 0.002 0.000 0.190 97 E C -0.097 176.538 176.600 0.058 0.000 0.982 97 E CA 1.106 57.536 56.400 0.050 0.000 0.803 97 E CB 0.019 29.741 29.700 0.037 0.000 0.755 97 E HN 0.516 nan 8.360 nan 0.000 0.453 98 K N 1.063 121.501 120.400 0.064 0.000 2.310 98 K HA 0.331 4.653 4.320 0.002 0.000 0.290 98 K C -0.431 176.223 176.600 0.089 0.000 1.077 98 K CA 0.007 56.334 56.287 0.067 0.000 0.922 98 K CB 0.754 33.291 32.500 0.062 0.000 1.057 98 K HN 0.075 nan 8.250 nan 0.000 0.479 99 I N 1.833 122.457 120.570 0.090 0.000 2.571 99 I HA 0.151 4.322 4.170 0.002 0.000 0.289 99 I C -1.373 174.813 176.117 0.115 0.000 1.115 99 I CA -0.516 60.851 61.300 0.111 0.000 1.045 99 I CB 1.693 39.751 38.000 0.098 0.000 1.238 99 I HN 0.625 nan 8.210 nan 0.000 0.424 100 E N 8.326 128.624 120.200 0.165 0.000 2.101 100 E HA 0.385 4.736 4.350 0.002 0.000 0.260 100 E C -1.015 175.708 176.600 0.204 0.000 0.897 100 E CA -0.673 55.830 56.400 0.172 0.000 0.744 100 E CB 0.994 30.797 29.700 0.171 0.000 1.140 100 E HN 0.596 nan 8.360 nan 0.000 0.419 101 I N 4.719 125.362 120.570 0.121 0.000 2.389 101 I HA 0.046 4.218 4.170 0.002 0.000 0.295 101 I C 1.209 177.379 176.117 0.088 0.000 1.117 101 I CA -0.029 61.316 61.300 0.074 0.000 1.317 101 I CB 0.996 39.024 38.000 0.047 0.000 1.431 101 I HN 0.657 nan 8.210 nan 0.000 0.521 102 A N 4.857 127.747 122.820 0.116 0.000 1.930 102 A HA 0.021 4.342 4.320 0.002 0.000 0.215 102 A C 1.190 178.802 177.584 0.045 0.000 1.176 102 A CA 1.414 53.534 52.037 0.138 0.000 0.632 102 A CB -0.044 19.123 19.000 0.278 0.000 0.819 102 A HN 0.715 nan 8.150 nan 0.000 0.445 103 S N -2.820 112.861 115.700 -0.031 0.000 2.873 103 S HA 0.407 4.878 4.470 0.002 0.000 0.303 103 S C 0.507 175.043 174.600 -0.107 0.000 1.222 103 S CA 0.129 58.298 58.200 -0.052 0.000 0.923 103 S CB -0.019 63.143 63.200 -0.064 0.000 1.286 103 S HN 0.352 nan 8.310 nan 0.000 0.571 104 I N 1.508 122.032 120.570 -0.078 0.000 3.083 104 I HA 0.003 4.174 4.170 0.002 0.000 0.273 104 I C 0.407 176.300 176.117 -0.372 0.000 1.297 104 I CA 1.775 63.039 61.300 -0.060 0.000 1.452 104 I CB -0.232 37.864 38.000 0.160 0.000 1.078 104 I HN 0.754 nan 8.210 nan 0.000 0.484 105 D N -1.105 118.920 120.400 -0.624 0.000 2.755 105 D HA 0.105 4.746 4.640 0.002 0.000 0.293 105 D C -0.219 175.231 176.300 -1.417 0.000 1.642 105 D CA -0.237 52.920 54.000 -1.406 0.000 0.825 105 D CB -0.255 39.811 40.800 -1.223 0.000 1.303 105 D HN 0.264 nan 8.370 nan 0.000 0.434 106 E N 0.074 119.784 120.200 -0.816 0.000 2.317 106 E HA 0.779 5.130 4.350 0.002 0.000 0.270 106 E C -1.365 174.952 176.600 -0.471 0.000 0.885 106 E CA -1.083 54.913 56.400 -0.674 0.000 0.760 106 E CB 2.491 32.060 29.700 -0.218 0.000 1.227 106 E HN 0.281 nan 8.360 nan 0.000 0.434 107 A N 2.223 124.705 122.820 -0.563 0.000 2.589 107 A HA 0.632 4.953 4.320 0.002 0.000 0.296 107 A C -2.079 175.373 177.584 -0.219 0.000 1.062 107 A CA -0.564 51.339 52.037 -0.224 0.000 0.686 107 A CB 0.842 19.763 19.000 -0.131 0.000 1.282 107 A HN 0.540 nan 8.150 nan 0.000 0.404 108 Y N 0.424 120.795 120.300 0.119 0.000 2.429 108 Y HA 0.720 5.271 4.550 0.002 0.000 0.342 108 Y C -0.103 175.863 175.900 0.109 0.000 1.004 108 Y CA -0.620 57.593 58.100 0.188 0.000 1.075 108 Y CB 2.154 40.739 38.460 0.207 0.000 1.214 108 Y HN 0.587 nan 8.280 nan 0.000 0.455 109 L N 2.652 124.033 121.223 0.264 0.000 2.381 109 L HA 0.376 4.717 4.340 0.002 0.000 0.268 109 L C -1.008 175.968 176.870 0.177 0.000 0.997 109 L CA -0.898 54.049 54.840 0.179 0.000 0.818 109 L CB 2.050 44.185 42.059 0.127 0.000 1.310 109 L HN 0.575 nan 8.230 nan 0.000 0.416 110 D N 3.995 124.479 120.400 0.141 0.000 2.479 110 D HA 0.216 4.857 4.640 0.002 0.000 0.218 110 D C 0.442 176.808 176.300 0.110 0.000 1.131 110 D CA -0.325 53.746 54.000 0.119 0.000 0.916 110 D CB 0.782 41.636 40.800 0.089 0.000 1.022 110 D HN 0.505 nan 8.370 nan 0.000 0.515 111 I N 0.525 121.168 120.570 0.122 0.000 3.837 111 I HA 0.169 4.341 4.170 0.002 0.000 0.332 111 I C 0.822 176.998 176.117 0.099 0.000 1.484 111 I CA -0.512 60.856 61.300 0.114 0.000 1.223 111 I CB 0.157 38.233 38.000 0.126 0.000 1.257 111 I HN -0.074 nan 8.210 nan 0.000 0.421 112 S N 1.219 116.969 115.700 0.083 0.000 2.345 112 S HA -0.075 4.396 4.470 0.002 0.000 0.219 112 S C 0.977 175.606 174.600 0.048 0.000 1.031 112 S CA 1.094 59.332 58.200 0.062 0.000 0.984 112 S CB -0.176 63.055 63.200 0.051 0.000 0.874 112 S HN 0.583 nan 8.310 nan 0.000 0.451 113 D N 1.230 121.657 120.400 0.046 0.000 2.856 113 D HA 0.184 4.825 4.640 0.002 0.000 0.242 113 D C 0.679 177.003 176.300 0.042 0.000 1.226 113 D CA 0.323 54.345 54.000 0.037 0.000 0.855 113 D CB 0.194 41.013 40.800 0.031 0.000 1.065 113 D HN 0.360 nan 8.370 nan 0.000 0.462 114 K N -0.848 119.583 120.400 0.052 0.000 2.591 114 K HA 0.125 4.446 4.320 0.002 0.000 0.207 114 K C -0.134 176.504 176.600 0.063 0.000 1.711 114 K CA 0.101 56.423 56.287 0.058 0.000 1.059 114 K CB 2.071 34.618 32.500 0.077 0.000 1.449 114 K HN -0.094 nan 8.250 nan 0.000 0.605 115 V N 0.957 120.909 119.914 0.063 0.000 3.040 115 V HA 0.367 4.488 4.120 0.002 0.000 0.312 115 V C 0.500 176.618 176.094 0.039 0.000 1.115 115 V CA -0.720 61.619 62.300 0.064 0.000 0.998 115 V CB 2.364 34.242 31.823 0.093 0.000 1.042 115 V HN 0.093 nan 8.190 nan 0.000 0.433 116 R N 0.566 121.083 120.500 0.028 0.000 2.221 116 R HA 0.257 4.598 4.340 0.002 0.000 0.195 116 R C -0.483 175.798 176.300 -0.032 0.000 0.956 116 R CA 0.587 56.687 56.100 -0.000 0.000 1.064 116 R CB 0.436 30.736 30.300 0.002 0.000 1.049 116 R HN 0.961 nan 8.270 nan 0.000 0.534 117 D N -3.015 117.377 120.400 -0.013 0.000 2.744 117 D HA 0.079 4.720 4.640 0.002 0.000 0.304 117 D C 0.013 176.346 176.300 0.055 0.000 1.179 117 D CA -0.760 53.203 54.000 -0.063 0.000 1.024 117 D CB -0.042 40.734 40.800 -0.041 0.000 1.453 117 D HN -0.285 nan 8.370 nan 0.000 0.529 118 Y N -0.338 119.991 120.300 0.047 0.000 2.373 118 Y HA 0.081 4.632 4.550 0.001 0.000 0.293 118 Y C 2.408 178.358 175.900 0.083 0.000 1.129 118 Y CA 0.766 58.905 58.100 0.066 0.000 1.226 118 Y CB -0.354 38.136 38.460 0.050 0.000 1.000 118 Y HN 0.435 nan 8.280 nan 0.000 0.549 119 R N 0.648 121.268 120.500 0.200 0.000 2.075 119 R HA -0.165 4.176 4.340 0.002 0.000 0.232 119 R C 1.779 178.182 176.300 0.171 0.000 1.126 119 R CA 1.726 57.906 56.100 0.133 0.000 0.963 119 R CB -0.077 30.263 30.300 0.067 0.000 0.858 119 R HN 0.374 nan 8.270 nan 0.000 0.435 120 E N -0.400 119.889 120.200 0.148 0.000 2.152 120 E HA -0.092 4.260 4.350 0.002 0.000 0.192 120 E C 1.851 178.548 176.600 0.161 0.000 0.983 120 E CA 0.796 57.278 56.400 0.135 0.000 0.818 120 E CB 0.055 29.813 29.700 0.096 0.000 0.758 120 E HN 0.434 nan 8.360 nan 0.000 0.467 121 A N 0.763 123.704 122.820 0.202 0.000 1.877 121 A HA -0.222 4.099 4.320 0.002 0.000 0.216 121 A C 1.993 179.681 177.584 0.173 0.000 1.186 121 A CA 1.304 53.459 52.037 0.196 0.000 0.620 121 A CB -0.862 18.304 19.000 0.278 0.000 0.822 121 A HN 0.398 nan 8.150 nan 0.000 0.443 122 Y N 1.141 121.488 120.300 0.079 0.000 2.081 122 Y HA -0.312 4.239 4.550 0.002 0.000 0.280 122 Y C 2.273 178.192 175.900 0.031 0.000 1.163 122 Y CA 2.330 60.454 58.100 0.040 0.000 1.135 122 Y CB -0.572 37.911 38.460 0.037 0.000 0.970 122 Y HN 0.469 nan 8.280 nan 0.000 0.498 123 N N -0.362 118.484 118.700 0.243 0.000 2.061 123 N HA -0.251 4.490 4.740 0.002 0.000 0.193 123 N C 1.699 177.229 175.510 0.033 0.000 1.030 123 N CA 1.191 54.323 53.050 0.136 0.000 0.856 123 N CB -0.367 38.206 38.487 0.142 0.000 1.023 123 N HN 0.273 nan 8.380 nan 0.000 0.424 124 L N 1.278 122.532 121.223 0.051 0.000 2.079 124 L HA -0.060 4.281 4.340 0.002 0.000 0.210 124 L C 2.087 178.913 176.870 -0.073 0.000 1.081 124 L CA 1.545 56.405 54.840 0.033 0.000 0.752 124 L CB -1.135 40.970 42.059 0.076 0.000 0.896 124 L HN 0.123 nan 8.230 nan 0.000 0.433 125 G N -0.415 108.316 108.800 -0.115 0.000 2.552 125 G HA2 -0.266 3.696 3.960 0.002 0.000 0.216 125 G HA3 -0.266 3.696 3.960 0.002 0.000 0.216 125 G C 1.590 176.352 174.900 -0.229 0.000 1.240 125 G CA 1.038 46.016 45.100 -0.204 0.000 0.796 125 G HN 0.419 nan 8.290 nan 0.000 0.568 126 L N 0.325 121.384 121.223 -0.273 0.000 2.051 126 L HA -0.157 4.184 4.340 0.002 0.000 0.214 126 L C 2.872 179.672 176.870 -0.116 0.000 1.076 126 L CA 1.585 56.305 54.840 -0.201 0.000 0.758 126 L CB -0.434 41.526 42.059 -0.165 0.000 0.890 126 L HN 0.286 nan 8.230 nan 0.000 0.433 127 E N 0.861 121.013 120.200 -0.079 0.000 2.110 127 E HA -0.213 4.138 4.350 0.002 0.000 0.193 127 E C 2.189 178.737 176.600 -0.087 0.000 0.988 127 E CA 1.393 57.775 56.400 -0.029 0.000 0.804 127 E CB -0.025 29.703 29.700 0.047 0.000 0.745 127 E HN 0.543 nan 8.360 nan 0.000 0.458 128 I N 0.506 120.948 120.570 -0.214 0.000 2.233 128 I HA -0.249 3.922 4.170 0.002 0.000 0.243 128 I C 2.548 178.532 176.117 -0.221 0.000 1.093 128 I CA 0.967 62.056 61.300 -0.352 0.000 1.380 128 I CB -0.181 37.528 38.000 -0.485 0.000 1.067 128 I HN -0.002 nan 8.210 nan 0.000 0.413 129 K N 0.665 120.955 120.400 -0.182 0.000 2.063 129 K HA -0.237 4.084 4.320 0.002 0.000 0.208 129 K C 1.875 178.408 176.600 -0.111 0.000 1.048 129 K CA 2.005 58.206 56.287 -0.144 0.000 0.928 129 K CB -0.337 32.084 32.500 -0.132 0.000 0.713 129 K HN 0.267 nan 8.250 nan 0.000 0.442 130 N N 0.669 119.316 118.700 -0.089 0.000 2.142 130 N HA -0.174 4.567 4.740 0.002 0.000 0.186 130 N C 1.672 177.156 175.510 -0.043 0.000 1.023 130 N CA 1.213 54.230 53.050 -0.055 0.000 0.852 130 N CB 0.076 38.543 38.487 -0.034 0.000 0.998 130 N HN 0.000 nan 8.380 nan 0.000 0.424 131 K N 0.991 121.369 120.400 -0.037 0.000 1.987 131 K HA -0.077 4.244 4.320 0.002 0.000 0.216 131 K C 1.672 178.250 176.600 -0.038 0.000 1.051 131 K CA 1.419 57.703 56.287 -0.006 0.000 0.942 131 K CB -0.423 32.105 32.500 0.048 0.000 0.722 131 K HN 0.177 nan 8.250 nan 0.000 0.444 132 I N 0.614 121.134 120.570 -0.082 0.000 2.248 132 I HA -0.263 3.908 4.170 0.002 0.000 0.248 132 I C 2.141 178.197 176.117 -0.102 0.000 1.107 132 I CA 0.669 61.898 61.300 -0.118 0.000 1.373 132 I CB -0.356 37.525 38.000 -0.198 0.000 1.055 132 I HN 0.228 nan 8.210 nan 0.000 0.418 133 L N 0.786 121.957 121.223 -0.086 0.000 2.083 133 L HA -0.174 4.167 4.340 0.002 0.000 0.209 133 L C 2.278 179.120 176.870 -0.046 0.000 1.083 133 L CA 1.840 56.640 54.840 -0.067 0.000 0.752 133 L CB -0.705 41.319 42.059 -0.057 0.000 0.899 133 L HN 0.242 nan 8.230 nan 0.000 0.433 134 E N -0.889 119.289 120.200 -0.036 0.000 2.021 134 E HA -0.136 4.215 4.350 0.002 0.000 0.189 134 E C 2.018 178.605 176.600 -0.022 0.000 0.980 134 E CA 0.752 57.138 56.400 -0.022 0.000 0.803 134 E CB -0.056 29.637 29.700 -0.012 0.000 0.766 134 E HN 0.330 nan 8.360 nan 0.000 0.449 135 K N 0.801 121.187 120.400 -0.023 0.000 2.032 135 K HA -0.133 4.188 4.320 0.002 0.000 0.209 135 K C 1.723 178.307 176.600 -0.028 0.000 1.048 135 K CA 1.225 57.500 56.287 -0.020 0.000 0.927 135 K CB -0.035 32.456 32.500 -0.016 0.000 0.712 135 K HN 0.106 nan 8.250 nan 0.000 0.441 136 E N -0.089 120.084 120.200 -0.046 0.000 2.514 136 E HA 0.063 4.414 4.350 0.002 0.000 0.215 136 E C -0.195 176.375 176.600 -0.051 0.000 0.946 136 E CA -0.041 56.330 56.400 -0.049 0.000 1.038 136 E CB 0.669 30.326 29.700 -0.073 0.000 1.069 136 E HN 0.111 nan 8.360 nan 0.000 0.503 137 K N 0.543 120.912 120.400 -0.052 0.000 3.291 137 K HA -0.153 4.168 4.320 0.002 0.000 0.290 137 K C -0.148 176.414 176.600 -0.064 0.000 1.235 137 K CA 0.471 56.731 56.287 -0.046 0.000 0.848 137 K CB -1.582 30.900 32.500 -0.030 0.000 1.295 137 K HN 0.137 nan 8.250 nan 0.000 0.497 138 I N 1.579 122.093 120.570 -0.093 0.000 2.362 138 I HA 0.144 4.316 4.170 0.002 0.000 0.289 138 I C 0.848 176.889 176.117 -0.126 0.000 0.994 138 I CA -0.207 61.022 61.300 -0.118 0.000 1.158 138 I CB 1.662 39.575 38.000 -0.145 0.000 1.315 138 I HN -0.122 nan 8.210 nan 0.000 0.451 139 T N 6.580 121.068 114.554 -0.110 0.000 2.869 139 T HA 0.498 4.849 4.350 0.002 0.000 0.295 139 T C 0.086 174.746 174.700 -0.068 0.000 0.987 139 T CA -0.233 61.816 62.100 -0.085 0.000 1.109 139 T CB 1.101 69.932 68.868 -0.062 0.000 0.932 139 T HN 0.523 nan 8.240 nan 0.000 0.518 140 V N 1.071 120.954 119.914 -0.051 0.000 3.159 140 V HA 0.837 4.958 4.120 0.002 0.000 0.308 140 V C -0.474 175.605 176.094 -0.025 0.000 1.190 140 V CA -0.855 61.446 62.300 0.001 0.000 1.037 140 V CB 2.264 34.098 31.823 0.018 0.000 1.060 140 V HN 0.720 nan 8.190 nan 0.000 0.437 141 T N 1.841 116.382 114.554 -0.020 0.000 2.823 141 T HA 0.713 5.064 4.350 0.002 0.000 0.279 141 T C -0.575 174.084 174.700 -0.067 0.000 0.998 141 T CA -0.325 61.756 62.100 -0.031 0.000 0.994 141 T CB 1.522 70.397 68.868 0.011 0.000 0.960 141 T HN 0.766 nan 8.240 nan 0.000 0.448 142 V N 2.232 122.108 119.914 -0.063 0.000 2.513 142 V HA 0.826 4.947 4.120 0.002 0.000 0.299 142 V C 0.537 176.636 176.094 0.009 0.000 1.035 142 V CA -0.629 61.631 62.300 -0.067 0.000 0.889 142 V CB 1.909 33.662 31.823 -0.116 0.000 0.988 142 V HN 1.030 nan 8.190 nan 0.000 0.440 143 G N 4.178 113.026 108.800 0.079 0.000 2.590 143 G HA2 0.777 4.739 3.960 0.002 0.000 0.310 143 G HA3 0.777 4.739 3.960 0.002 0.000 0.310 143 G C -1.290 173.683 174.900 0.122 0.000 1.347 143 G CA -0.415 44.764 45.100 0.131 0.000 0.963 143 G HN 0.577 nan 8.290 nan 0.000 0.494 144 I N 1.597 122.207 120.570 0.066 0.000 2.512 144 I HA 0.579 4.750 4.170 0.002 0.000 0.287 144 I C -0.103 175.986 176.117 -0.046 0.000 1.069 144 I CA -0.425 60.900 61.300 0.041 0.000 1.056 144 I CB 2.238 40.245 38.000 0.012 0.000 1.229 144 I HN 0.576 nan 8.210 nan 0.000 0.429 145 S N 3.845 119.577 115.700 0.053 0.000 2.757 145 S HA 0.325 4.796 4.470 0.002 0.000 0.285 145 S C 0.445 175.183 174.600 0.230 0.000 1.196 145 S CA -0.657 57.575 58.200 0.052 0.000 0.856 145 S CB 1.394 64.671 63.200 0.127 0.000 1.212 145 S HN 0.721 nan 8.310 nan 0.000 0.516 146 K N 0.366 120.920 120.400 0.255 0.000 2.217 146 K HA 0.022 4.343 4.320 0.002 0.000 0.202 146 K C 0.292 177.030 176.600 0.230 0.000 1.051 146 K CA 1.192 57.630 56.287 0.253 0.000 0.952 146 K CB -0.573 32.044 32.500 0.194 0.000 0.736 146 K HN 0.521 nan 8.250 nan 0.000 0.453 147 N N -0.594 118.280 118.700 0.290 0.000 2.647 147 N HA 0.169 4.911 4.740 0.002 0.000 0.266 147 N C -0.270 175.417 175.510 0.295 0.000 1.373 147 N CA -1.067 52.158 53.050 0.291 0.000 0.807 147 N CB 1.309 40.044 38.487 0.414 0.000 1.513 147 N HN -0.257 nan 8.380 nan 0.000 0.505 148 K N -0.418 120.126 120.400 0.240 0.000 2.032 148 K HA -0.100 4.221 4.320 0.002 0.000 0.209 148 K C 1.401 178.086 176.600 0.142 0.000 1.048 148 K CA 1.681 58.038 56.287 0.118 0.000 0.927 148 K CB -0.438 31.886 32.500 -0.294 0.000 0.712 148 K HN 0.346 nan 8.250 nan 0.000 0.441 149 V N 0.899 120.848 119.914 0.058 0.000 2.219 149 V HA -0.265 3.856 4.120 0.002 0.000 0.248 149 V C 2.031 177.992 176.094 -0.223 0.000 1.053 149 V CA 1.955 64.116 62.300 -0.231 0.000 1.009 149 V CB -0.550 30.893 31.823 -0.634 0.000 0.636 149 V HN 0.214 nan 8.190 nan 0.000 0.445 150 F N 0.307 120.259 119.950 0.003 0.000 2.365 150 F HA -0.062 4.465 4.527 0.001 0.000 0.300 150 F C 2.301 178.109 175.800 0.014 0.000 1.090 150 F CA 0.916 58.915 58.000 -0.002 0.000 1.408 150 F CB -0.620 38.391 39.000 0.018 0.000 1.060 150 F HN 0.101 nan 8.300 nan 0.000 0.534 151 A N 0.229 123.176 122.820 0.211 0.000 1.877 151 A HA -0.227 4.094 4.320 0.002 0.000 0.216 151 A C 2.259 179.876 177.584 0.055 0.000 1.186 151 A CA 1.815 53.965 52.037 0.188 0.000 0.620 151 A CB -0.638 18.544 19.000 0.303 0.000 0.822 151 A HN 0.340 nan 8.150 nan 0.000 0.443 152 K N -0.178 120.106 120.400 -0.193 0.000 2.026 152 K HA -0.089 4.232 4.320 0.002 0.000 0.208 152 K C 1.840 178.324 176.600 -0.195 0.000 1.048 152 K CA 1.634 57.564 56.287 -0.595 0.000 0.929 152 K CB -0.355 31.688 32.500 -0.761 0.000 0.713 152 K HN 0.487 nan 8.250 nan 0.000 0.439 153 I N 1.304 121.806 120.570 -0.113 0.000 2.264 153 I HA -0.301 3.870 4.170 0.002 0.000 0.248 153 I C 2.531 178.669 176.117 0.036 0.000 1.111 153 I CA 1.150 62.430 61.300 -0.034 0.000 1.382 153 I CB -0.524 37.472 38.000 -0.006 0.000 1.060 153 I HN 0.299 nan 8.210 nan 0.000 0.418 154 A N 1.085 123.947 122.820 0.070 0.000 1.859 154 A HA -0.256 4.065 4.320 0.002 0.000 0.217 154 A C 2.598 180.230 177.584 0.080 0.000 1.198 154 A CA 2.329 54.413 52.037 0.079 0.000 0.629 154 A CB -1.026 18.026 19.000 0.086 0.000 0.830 154 A HN 0.444 nan 8.150 nan 0.000 0.446 155 A N -0.322 122.570 122.820 0.120 0.000 1.908 155 A HA -0.211 4.110 4.320 0.002 0.000 0.218 155 A C 1.774 179.420 177.584 0.104 0.000 1.181 155 A CA 1.998 54.122 52.037 0.145 0.000 0.627 155 A CB -0.740 18.448 19.000 0.312 0.000 0.818 155 A HN 0.482 nan 8.150 nan 0.000 0.445 156 D N -0.401 120.047 120.400 0.080 0.000 2.158 156 D HA -0.172 4.469 4.640 0.002 0.000 0.197 156 D C 1.967 178.298 176.300 0.052 0.000 0.995 156 D CA 1.490 55.524 54.000 0.056 0.000 0.846 156 D CB -0.307 40.504 40.800 0.018 0.000 0.941 156 D HN 0.529 nan 8.370 nan 0.000 0.456 157 M N -0.166 119.462 119.600 0.047 0.000 2.236 157 M HA -0.012 4.470 4.480 0.002 0.000 0.266 157 M C 2.157 178.480 176.300 0.038 0.000 1.070 157 M CA 1.027 56.350 55.300 0.040 0.000 1.137 157 M CB 0.043 32.666 32.600 0.037 0.000 1.378 157 M HN -0.046 nan 8.290 nan 0.000 0.426 158 A N 1.075 123.921 122.820 0.043 0.000 2.072 158 A HA -0.020 4.301 4.320 0.002 0.000 0.216 158 A C 0.913 178.511 177.584 0.024 0.000 1.156 158 A CA 0.236 52.293 52.037 0.032 0.000 0.701 158 A CB -0.463 18.558 19.000 0.034 0.000 0.816 158 A HN 0.503 nan 8.150 nan 0.000 0.458 159 K N 1.099 121.526 120.400 0.045 0.000 2.319 159 K HA 0.370 4.691 4.320 0.002 0.000 0.265 159 K C -2.628 173.978 176.600 0.009 0.000 1.000 159 K CA -1.244 55.072 56.287 0.048 0.000 0.943 159 K CB -0.063 32.504 32.500 0.113 0.000 0.950 159 K HN 0.095 nan 8.250 nan 0.000 0.485 160 P HA 0.062 nan 4.420 nan 0.000 0.282 160 P C -0.741 176.510 177.300 -0.083 0.000 1.259 160 P CA -0.498 62.541 63.100 -0.101 0.000 0.826 160 P CB 0.636 32.078 31.700 -0.431 0.000 1.064 161 N N -0.721 117.961 118.700 -0.030 0.000 2.716 161 N HA -0.144 4.597 4.740 0.002 0.000 0.250 161 N C -0.092 175.394 175.510 -0.040 0.000 1.033 161 N CA 1.287 54.316 53.050 -0.036 0.000 0.727 161 N CB -1.365 37.098 38.487 -0.040 0.000 0.950 161 N HN 0.756 nan 8.380 nan 0.000 0.541 162 G N -0.336 108.446 108.800 -0.030 0.000 2.932 162 G HA2 0.788 4.749 3.960 0.002 0.000 0.283 162 G HA3 0.788 4.749 3.960 0.002 0.000 0.283 162 G C -0.741 174.137 174.900 -0.038 0.000 1.336 162 G CA -0.487 44.598 45.100 -0.024 0.000 1.056 162 G HN 0.509 nan 8.290 nan 0.000 0.522 163 I N -0.325 120.228 120.570 -0.028 0.000 2.637 163 I HA 0.527 4.698 4.170 0.002 0.000 0.285 163 I C -1.151 174.982 176.117 0.027 0.000 1.222 163 I CA -0.675 60.584 61.300 -0.068 0.000 1.067 163 I CB 1.636 39.496 38.000 -0.234 0.000 1.279 163 I HN 0.530 nan 8.210 nan 0.000 0.441 164 K N 6.194 126.620 120.400 0.043 0.000 2.435 164 K HA 0.818 5.139 4.320 0.002 0.000 0.251 164 K C -1.992 174.643 176.600 0.058 0.000 0.954 164 K CA -0.626 55.711 56.287 0.083 0.000 0.820 164 K CB 2.473 35.007 32.500 0.056 0.000 1.292 164 K HN 0.379 nan 8.250 nan 0.000 0.436 165 V N 4.084 124.019 119.914 0.035 0.000 2.680 165 V HA 0.489 4.611 4.120 0.002 0.000 0.309 165 V C -0.432 175.581 176.094 -0.135 0.000 1.052 165 V CA -0.788 61.457 62.300 -0.093 0.000 0.908 165 V CB 1.734 33.474 31.823 -0.137 0.000 1.001 165 V HN 0.695 nan 8.190 nan 0.000 0.431 166 I N 3.775 124.219 120.570 -0.210 0.000 2.595 166 I HA 0.258 4.429 4.170 0.002 0.000 0.275 166 I C -0.417 175.562 176.117 -0.229 0.000 1.092 166 I CA -0.583 60.624 61.300 -0.155 0.000 1.145 166 I CB 1.205 39.169 38.000 -0.061 0.000 1.276 166 I HN 0.808 nan 8.210 nan 0.000 0.497 167 D N 2.097 122.388 120.400 -0.182 0.000 2.368 167 D HA 0.015 4.656 4.640 0.002 0.000 0.240 167 D C 0.661 176.996 176.300 0.060 0.000 1.169 167 D CA -0.282 53.751 54.000 0.054 0.000 0.906 167 D CB 0.867 41.769 40.800 0.171 0.000 1.187 167 D HN 0.313 nan 8.370 nan 0.000 0.435 168 D N 0.155 120.646 120.400 0.152 0.000 2.292 168 D HA -0.201 4.441 4.640 0.002 0.000 0.205 168 D C 1.391 177.674 176.300 -0.028 0.000 0.994 168 D CA 1.181 55.196 54.000 0.025 0.000 0.897 168 D CB 0.036 40.860 40.800 0.040 0.000 0.907 168 D HN 0.417 nan 8.370 nan 0.000 0.467 169 E N 0.517 120.714 120.200 -0.004 0.000 2.046 169 E HA -0.148 4.203 4.350 0.002 0.000 0.190 169 E C 1.954 178.524 176.600 -0.050 0.000 0.982 169 E CA 0.706 57.093 56.400 -0.022 0.000 0.800 169 E CB -0.352 29.345 29.700 -0.004 0.000 0.756 169 E HN 0.483 nan 8.360 nan 0.000 0.449 170 E N 0.627 120.790 120.200 -0.062 0.000 2.158 170 E HA -0.081 4.270 4.350 0.002 0.000 0.191 170 E C 2.075 178.587 176.600 -0.147 0.000 0.982 170 E CA 0.403 56.756 56.400 -0.079 0.000 0.823 170 E CB 0.297 29.958 29.700 -0.066 0.000 0.766 170 E HN -0.039 nan 8.360 nan 0.000 0.468 171 V N 1.283 121.051 119.914 -0.243 0.000 2.324 171 V HA -0.303 3.818 4.120 0.002 0.000 0.250 171 V C 2.088 177.980 176.094 -0.337 0.000 1.060 171 V CA 2.027 64.022 62.300 -0.509 0.000 1.042 171 V CB -0.373 31.086 31.823 -0.606 0.000 0.650 171 V HN 0.163 nan 8.190 nan 0.000 0.450 172 K N -0.194 120.098 120.400 -0.180 0.000 2.103 172 K HA -0.105 4.216 4.320 0.002 0.000 0.204 172 K C 2.316 178.881 176.600 -0.058 0.000 1.052 172 K CA 1.155 57.385 56.287 -0.095 0.000 0.945 172 K CB -0.341 32.123 32.500 -0.061 0.000 0.722 172 K HN 0.358 nan 8.250 nan 0.000 0.443 173 R N 0.796 121.262 120.500 -0.056 0.000 2.081 173 R HA -0.090 4.251 4.340 0.002 0.000 0.235 173 R C 1.960 178.253 176.300 -0.011 0.000 1.131 173 R CA 1.312 57.395 56.100 -0.028 0.000 0.960 173 R CB -0.296 29.989 30.300 -0.026 0.000 0.856 173 R HN 0.123 nan 8.270 nan 0.000 0.436 174 L N 0.502 121.718 121.223 -0.012 0.000 2.046 174 L HA -0.165 4.176 4.340 0.002 0.000 0.208 174 L C 2.472 179.388 176.870 0.077 0.000 1.077 174 L CA 1.189 56.057 54.840 0.047 0.000 0.747 174 L CB -0.373 41.748 42.059 0.104 0.000 0.896 174 L HN 0.269 nan 8.230 nan 0.000 0.432 175 I N -0.500 120.114 120.570 0.073 0.000 2.502 175 I HA -0.313 3.858 4.170 0.002 0.000 0.258 175 I C 2.727 178.869 176.117 0.041 0.000 1.172 175 I CA 1.231 62.585 61.300 0.089 0.000 1.430 175 I CB -0.250 37.789 38.000 0.065 0.000 1.086 175 I HN 0.284 nan 8.210 nan 0.000 0.440 176 R N 0.722 121.236 120.500 0.023 0.000 2.167 176 R HA -0.026 4.315 4.340 0.002 0.000 0.201 176 R C 1.695 178.001 176.300 0.011 0.000 1.024 176 R CA 0.765 56.871 56.100 0.011 0.000 1.053 176 R CB 0.355 30.657 30.300 0.003 0.000 0.987 176 R HN 0.447 nan 8.270 nan 0.000 0.493 177 E N -0.144 120.064 120.200 0.014 0.000 2.490 177 E HA 0.037 4.388 4.350 0.002 0.000 0.209 177 E C -0.168 176.441 176.600 0.015 0.000 0.971 177 E CA -0.374 56.033 56.400 0.011 0.000 0.988 177 E CB 0.190 29.894 29.700 0.007 0.000 1.029 177 E HN -0.012 nan 8.360 nan 0.000 0.496 178 L N 3.546 124.785 121.223 0.027 0.000 2.477 178 L HA 0.094 4.435 4.340 0.002 0.000 0.272 178 L C -0.116 176.757 176.870 0.006 0.000 1.157 178 L CA -0.052 54.803 54.840 0.025 0.000 0.889 178 L CB 0.483 42.574 42.059 0.053 0.000 1.158 178 L HN -0.034 nan 8.230 nan 0.000 0.473 179 D N 4.184 124.583 120.400 -0.001 0.000 2.502 179 D HA -0.165 4.476 4.640 0.002 0.000 0.249 179 D C 1.399 177.686 176.300 -0.021 0.000 1.188 179 D CA 0.277 54.271 54.000 -0.010 0.000 0.890 179 D CB 0.464 41.258 40.800 -0.010 0.000 1.140 179 D HN 0.674 nan 8.370 nan 0.000 0.505 180 I N 4.848 125.402 120.570 -0.027 0.000 2.300 180 I HA -0.323 3.849 4.170 0.002 0.000 0.252 180 I C 2.094 178.185 176.117 -0.044 0.000 1.119 180 I CA 1.995 63.269 61.300 -0.043 0.000 1.384 180 I CB -0.086 37.890 38.000 -0.041 0.000 1.062 180 I HN 0.554 nan 8.210 nan 0.000 0.426 181 A N -0.842 121.958 122.820 -0.033 0.000 2.178 181 A HA -0.165 4.156 4.320 0.002 0.000 0.218 181 A C 1.712 179.275 177.584 -0.035 0.000 1.157 181 A CA 1.703 53.722 52.037 -0.031 0.000 0.689 181 A CB -0.592 18.393 19.000 -0.024 0.000 0.787 181 A HN 0.486 nan 8.150 nan 0.000 0.465 182 D N -0.447 119.930 120.400 -0.038 0.000 2.328 182 D HA 0.158 4.799 4.640 0.002 0.000 0.221 182 D C -0.055 176.206 176.300 -0.066 0.000 1.072 182 D CA 0.199 54.175 54.000 -0.041 0.000 0.850 182 D CB 0.334 41.118 40.800 -0.026 0.000 0.922 182 D HN 0.157 nan 8.370 nan 0.000 0.516 183 V N 2.513 122.379 119.914 -0.081 0.000 2.498 183 V HA 0.169 4.290 4.120 0.002 0.000 0.279 183 V C -2.017 174.029 176.094 -0.079 0.000 1.048 183 V CA -1.589 60.637 62.300 -0.124 0.000 0.967 183 V CB 1.179 32.910 31.823 -0.152 0.000 0.988 183 V HN -0.115 nan 8.190 nan 0.000 0.473 184 P HA 0.210 nan 4.420 nan 0.000 0.266 184 P C 0.919 178.210 177.300 -0.015 0.000 1.195 184 P CA 1.313 64.373 63.100 -0.067 0.000 0.768 184 P CB 0.570 32.207 31.700 -0.106 0.000 0.838 185 G N 2.393 111.160 108.800 -0.055 0.000 2.176 185 G HA2 -0.186 3.775 3.960 0.002 0.000 0.253 185 G HA3 -0.186 3.775 3.960 0.002 0.000 0.253 185 G C 0.045 174.929 174.900 -0.028 0.000 0.979 185 G CA -0.497 44.555 45.100 -0.080 0.000 0.641 185 G HN 0.483 nan 8.290 nan 0.000 0.530 186 I N 2.421 122.984 120.570 -0.012 0.000 2.503 186 I HA 0.449 4.620 4.170 0.002 0.000 0.277 186 I C 1.278 177.379 176.117 -0.026 0.000 1.078 186 I CA -0.195 61.098 61.300 -0.012 0.000 1.184 186 I CB 0.156 38.150 38.000 -0.010 0.000 1.353 186 I HN 0.146 nan 8.210 nan 0.000 0.490 187 G N 4.161 112.943 108.800 -0.029 0.000 2.508 187 G HA2 0.127 4.089 3.960 0.002 0.000 0.278 187 G HA3 0.127 4.089 3.960 0.002 0.000 0.278 187 G C 0.916 175.800 174.900 -0.026 0.000 1.389 187 G CA -0.267 44.815 45.100 -0.030 0.000 1.050 187 G HN 0.459 nan 8.290 nan 0.000 0.522 188 N N -0.488 118.197 118.700 -0.025 0.000 2.043 188 N HA -0.119 4.622 4.740 0.002 0.000 0.193 188 N C 2.298 177.795 175.510 -0.022 0.000 1.037 188 N CA 0.974 54.010 53.050 -0.022 0.000 0.851 188 N CB -0.309 38.165 38.487 -0.021 0.000 1.027 188 N HN 0.467 nan 8.380 nan 0.000 0.422 189 I N 0.777 121.334 120.570 -0.023 0.000 2.248 189 I HA -0.264 3.907 4.170 0.002 0.000 0.248 189 I C 1.786 177.889 176.117 -0.024 0.000 1.107 189 I CA 1.211 62.497 61.300 -0.023 0.000 1.373 189 I CB -0.487 37.499 38.000 -0.024 0.000 1.055 189 I HN 0.164 nan 8.210 nan 0.000 0.418 190 T N 0.450 114.989 114.554 -0.025 0.000 2.894 190 T HA 0.037 4.388 4.350 0.002 0.000 0.258 190 T C 2.079 176.765 174.700 -0.024 0.000 1.043 190 T CA 1.086 63.171 62.100 -0.024 0.000 1.141 190 T CB -0.139 68.716 68.868 -0.021 0.000 0.873 190 T HN 0.442 nan 8.240 nan 0.000 0.449 191 A N 1.660 124.466 122.820 -0.023 0.000 1.908 191 A HA -0.131 4.191 4.320 0.002 0.000 0.218 191 A C 2.260 179.830 177.584 -0.023 0.000 1.181 191 A CA 1.469 53.491 52.037 -0.024 0.000 0.627 191 A CB -0.438 18.548 19.000 -0.023 0.000 0.818 191 A HN 0.268 nan 8.150 nan 0.000 0.445 192 E N 0.228 120.415 120.200 -0.021 0.000 2.072 192 E HA -0.105 4.246 4.350 0.002 0.000 0.191 192 E C 1.981 178.568 176.600 -0.021 0.000 0.985 192 E CA 1.289 57.677 56.400 -0.020 0.000 0.801 192 E CB -0.269 29.420 29.700 -0.018 0.000 0.750 192 E HN 0.684 nan 8.360 nan 0.000 0.452 193 K N 0.122 120.508 120.400 -0.024 0.000 2.097 193 K HA -0.047 4.274 4.320 0.002 0.000 0.206 193 K C 2.188 178.771 176.600 -0.029 0.000 1.049 193 K CA 0.811 57.083 56.287 -0.026 0.000 0.933 193 K CB -0.167 32.316 32.500 -0.029 0.000 0.717 193 K HN 0.114 nan 8.250 nan 0.000 0.442 194 L N 1.657 122.862 121.223 -0.029 0.000 2.141 194 L HA -0.190 4.151 4.340 0.002 0.000 0.209 194 L C 2.521 179.374 176.870 -0.027 0.000 1.094 194 L CA 1.203 56.025 54.840 -0.031 0.000 0.763 194 L CB -0.507 41.532 42.059 -0.032 0.000 0.908 194 L HN 0.250 nan 8.230 nan 0.000 0.437 195 K N 0.764 121.150 120.400 -0.023 0.000 2.002 195 K HA -0.198 4.123 4.320 0.002 0.000 0.209 195 K C 1.918 178.507 176.600 -0.019 0.000 1.048 195 K CA 1.292 57.567 56.287 -0.019 0.000 0.930 195 K CB -0.359 32.131 32.500 -0.017 0.000 0.714 195 K HN 0.172 nan 8.250 nan 0.000 0.438 196 K N 0.877 121.266 120.400 -0.019 0.000 2.160 196 K HA -0.072 4.249 4.320 0.002 0.000 0.206 196 K C 1.965 178.554 176.600 -0.019 0.000 1.047 196 K CA 1.326 57.602 56.287 -0.018 0.000 0.930 196 K CB -0.236 32.253 32.500 -0.018 0.000 0.720 196 K HN 0.250 nan 8.250 nan 0.000 0.450 197 L N -0.136 121.072 121.223 -0.023 0.000 2.599 197 L HA 0.046 4.388 4.340 0.002 0.000 0.230 197 L C 1.379 178.236 176.870 -0.022 0.000 1.141 197 L CA 0.453 55.278 54.840 -0.025 0.000 0.877 197 L CB -0.321 41.717 42.059 -0.035 0.000 1.009 197 L HN 0.506 nan 8.230 nan 0.000 0.447 198 G N 0.760 109.549 108.800 -0.019 0.000 2.304 198 G HA2 -0.316 3.646 3.960 0.002 0.000 0.252 198 G HA3 -0.316 3.646 3.960 0.002 0.000 0.252 198 G C 0.454 175.344 174.900 -0.017 0.000 1.014 198 G CA -0.100 44.991 45.100 -0.016 0.000 0.619 198 G HN 0.300 nan 8.290 nan 0.000 0.525 199 I N 1.497 122.054 120.570 -0.022 0.000 2.671 199 I HA 0.119 4.290 4.170 0.002 0.000 0.285 199 I C 1.207 177.310 176.117 -0.022 0.000 1.148 199 I CA 0.742 62.028 61.300 -0.024 0.000 1.386 199 I CB 0.536 38.517 38.000 -0.032 0.000 1.406 199 I HN 0.247 nan 8.210 nan 0.000 0.540 200 N N 4.257 122.946 118.700 -0.019 0.000 2.193 200 N HA 0.131 4.873 4.740 0.002 0.000 0.210 200 N C -0.642 174.857 175.510 -0.017 0.000 1.215 200 N CA 0.084 53.124 53.050 -0.017 0.000 0.901 200 N CB 0.592 39.072 38.487 -0.013 0.000 1.060 200 N HN 0.365 nan 8.380 nan 0.000 0.508 201 K N 0.416 120.806 120.400 -0.017 0.000 2.502 201 K HA 0.249 4.570 4.320 0.002 0.000 0.257 201 K C 0.427 177.016 176.600 -0.018 0.000 0.938 201 K CA -0.585 55.694 56.287 -0.014 0.000 0.819 201 K CB 1.620 34.117 32.500 -0.004 0.000 1.333 201 K HN -0.112 nan 8.250 nan 0.000 0.434 202 L N 0.944 122.154 121.223 -0.021 0.000 2.054 202 L HA -0.300 4.041 4.340 0.002 0.000 0.220 202 L C 2.303 179.164 176.870 -0.015 0.000 1.081 202 L CA 1.717 56.538 54.840 -0.031 0.000 0.780 202 L CB -0.469 41.581 42.059 -0.015 0.000 0.893 202 L HN 0.503 nan 8.230 nan 0.000 0.438 203 V N 0.348 120.262 119.914 0.000 0.000 2.282 203 V HA -0.346 3.775 4.120 0.002 0.000 0.249 203 V C 1.918 178.012 176.094 -0.001 0.000 1.057 203 V CA 2.549 64.851 62.300 0.004 0.000 1.032 203 V CB -0.437 31.390 31.823 0.007 0.000 0.645 203 V HN 0.510 nan 8.190 nan 0.000 0.447 204 D N 0.280 120.677 120.400 -0.006 0.000 2.292 204 D HA -0.193 4.449 4.640 0.002 0.000 0.205 204 D C 2.207 178.501 176.300 -0.011 0.000 0.994 204 D CA 1.892 55.887 54.000 -0.008 0.000 0.897 204 D CB -0.556 40.237 40.800 -0.013 0.000 0.907 204 D HN 0.765 nan 8.370 nan 0.000 0.467 205 T N -2.108 112.437 114.554 -0.015 0.000 3.051 205 T HA -0.031 4.320 4.350 0.002 0.000 0.269 205 T C 1.938 176.641 174.700 0.005 0.000 1.127 205 T CA 0.384 62.473 62.100 -0.018 0.000 1.107 205 T CB -0.311 68.539 68.868 -0.029 0.000 0.898 205 T HN 0.201 nan 8.240 nan 0.000 0.517 206 L N 1.693 122.923 121.223 0.013 0.000 2.270 206 L HA 0.122 4.463 4.340 0.002 0.000 0.210 206 L C 2.627 179.511 176.870 0.025 0.000 1.104 206 L CA 0.993 55.849 54.840 0.027 0.000 0.804 206 L CB -0.425 41.649 42.059 0.024 0.000 0.937 206 L HN 0.415 nan 8.230 nan 0.000 0.450 207 S N -0.573 115.134 115.700 0.013 0.000 2.803 207 S HA 0.284 4.755 4.470 0.002 0.000 0.228 207 S C 0.361 174.966 174.600 0.009 0.000 0.953 207 S CA -0.249 57.957 58.200 0.010 0.000 0.983 207 S CB -0.517 62.686 63.200 0.004 0.000 0.784 207 S HN 0.222 nan 8.310 nan 0.000 0.498 208 I N 0.931 121.508 120.570 0.012 0.000 2.619 208 I HA 0.333 4.504 4.170 0.002 0.000 0.292 208 I C -0.708 175.424 176.117 0.025 0.000 1.100 208 I CA -0.883 60.420 61.300 0.005 0.000 1.043 208 I CB 2.295 40.284 38.000 -0.019 0.000 1.239 208 I HN -0.024 nan 8.210 nan 0.000 0.420 209 E N 3.712 123.930 120.200 0.029 0.000 2.493 209 E HA -0.049 4.302 4.350 0.002 0.000 0.255 209 E C 0.419 177.062 176.600 0.072 0.000 0.999 209 E CA 0.471 56.910 56.400 0.065 0.000 0.934 209 E CB 0.240 29.971 29.700 0.051 0.000 0.940 209 E HN 0.358 nan 8.360 nan 0.000 0.473 210 F N 4.075 124.027 119.950 0.002 0.000 2.025 210 F HA -0.392 4.134 4.527 -0.001 0.000 0.297 210 F C 1.853 177.655 175.800 0.004 0.000 1.171 210 F CA 2.485 60.487 58.000 0.004 0.000 1.204 210 F CB -0.187 38.816 39.000 0.005 0.000 0.948 210 F HN 0.583 nan 8.300 nan 0.000 0.512 211 D N 0.060 120.625 120.400 0.274 0.000 2.263 211 D HA -0.290 4.351 4.640 0.002 0.000 0.193 211 D C 2.121 178.402 176.300 -0.032 0.000 1.013 211 D CA 1.984 56.065 54.000 0.134 0.000 0.892 211 D CB -0.354 40.534 40.800 0.147 0.000 0.909 211 D HN 0.171 nan 8.370 nan 0.000 0.449 212 K N 0.235 120.607 120.400 -0.046 0.000 2.155 212 K HA -0.056 4.265 4.320 0.002 0.000 0.203 212 K C 1.968 178.498 176.600 -0.117 0.000 1.052 212 K CA 0.293 56.543 56.287 -0.061 0.000 0.948 212 K CB -0.508 31.971 32.500 -0.036 0.000 0.728 212 K HN 0.090 nan 8.250 nan 0.000 0.448 213 L N 1.203 122.303 121.223 -0.205 0.000 2.056 213 L HA -0.051 4.291 4.340 0.002 0.000 0.207 213 L C 2.122 178.828 176.870 -0.273 0.000 1.078 213 L CA 1.803 56.493 54.840 -0.249 0.000 0.749 213 L CB -0.518 41.333 42.059 -0.347 0.000 0.901 213 L HN 0.140 nan 8.230 nan 0.000 0.433 214 K N -0.808 119.364 120.400 -0.380 0.000 2.147 214 K HA -0.117 4.204 4.320 0.002 0.000 0.205 214 K C 1.812 178.348 176.600 -0.107 0.000 1.049 214 K CA 1.308 57.449 56.287 -0.244 0.000 0.936 214 K CB -0.347 32.050 32.500 -0.170 0.000 0.722 214 K HN 0.505 nan 8.250 nan 0.000 0.446 215 G N 0.816 109.563 108.800 -0.088 0.000 2.453 215 G HA2 -0.184 3.777 3.960 0.002 0.000 0.215 215 G HA3 -0.184 3.777 3.960 0.002 0.000 0.215 215 G C 1.324 176.195 174.900 -0.048 0.000 1.147 215 G CA 0.419 45.491 45.100 -0.048 0.000 0.802 215 G HN 0.299 nan 8.290 nan 0.000 0.535 216 M N 0.640 120.202 119.600 -0.063 0.000 2.334 216 M HA 0.313 4.794 4.480 0.002 0.000 0.266 216 M C 1.903 178.172 176.300 -0.051 0.000 1.082 216 M CA 1.192 56.461 55.300 -0.053 0.000 1.141 216 M CB 0.057 32.624 32.600 -0.055 0.000 1.380 216 M HN 0.326 nan 8.290 nan 0.000 0.440 217 I N -3.561 116.970 120.570 -0.064 0.000 4.442 217 I HA 0.587 4.758 4.170 0.002 0.000 0.331 217 I C 0.406 176.495 176.117 -0.047 0.000 1.364 217 I CA -0.015 61.253 61.300 -0.052 0.000 1.207 217 I CB 0.325 38.294 38.000 -0.051 0.000 1.298 217 I HN 0.263 nan 8.210 nan 0.000 0.463 218 G N 2.244 111.012 108.800 -0.054 0.000 2.697 218 G HA2 -0.194 3.767 3.960 0.002 0.000 0.686 218 G HA3 -0.194 3.767 3.960 0.002 0.000 0.686 218 G C 0.014 174.894 174.900 -0.033 0.000 1.179 218 G CA 0.113 45.192 45.100 -0.034 0.000 0.765 218 G HN 0.434 nan 8.290 nan 0.000 0.649 219 E N 0.634 120.838 120.200 0.007 0.000 2.051 219 E HA -0.061 4.290 4.350 0.002 0.000 0.192 219 E C 2.788 179.439 176.600 0.084 0.000 0.991 219 E CA 1.990 58.429 56.400 0.066 0.000 0.799 219 E CB -0.183 29.588 29.700 0.117 0.000 0.748 219 E HN 1.118 nan 8.360 nan 0.000 0.449 220 A N 1.755 124.608 122.820 0.055 0.000 1.859 220 A HA -0.226 4.095 4.320 0.002 0.000 0.217 220 A C 2.164 179.797 177.584 0.080 0.000 1.198 220 A CA 1.771 53.841 52.037 0.055 0.000 0.629 220 A CB -0.518 18.486 19.000 0.007 0.000 0.830 220 A HN 0.095 nan 8.150 nan 0.000 0.446 221 K N -0.431 119.998 120.400 0.048 0.000 2.147 221 K HA -0.054 4.267 4.320 0.002 0.000 0.205 221 K C 2.254 178.919 176.600 0.109 0.000 1.049 221 K CA 1.161 57.503 56.287 0.091 0.000 0.936 221 K CB -0.511 32.008 32.500 0.031 0.000 0.722 221 K HN 0.486 nan 8.250 nan 0.000 0.446 222 A N 1.710 124.548 122.820 0.030 0.000 1.841 222 A HA -0.163 4.158 4.320 0.002 0.000 0.214 222 A C 2.060 179.699 177.584 0.091 0.000 1.195 222 A CA 1.486 53.497 52.037 -0.044 0.000 0.611 222 A CB -0.356 18.485 19.000 -0.265 0.000 0.835 222 A HN 0.217 nan 8.150 nan 0.000 0.443 223 K N -1.582 118.938 120.400 0.201 0.000 2.103 223 K HA -0.201 4.121 4.320 0.002 0.000 0.207 223 K C 1.970 178.700 176.600 0.217 0.000 1.048 223 K CA 1.795 58.233 56.287 0.251 0.000 0.930 223 K CB -0.429 32.210 32.500 0.232 0.000 0.716 223 K HN 0.624 nan 8.250 nan 0.000 0.444 224 Y N 1.898 122.239 120.300 0.069 0.000 2.070 224 Y HA -0.223 4.329 4.550 0.004 0.000 0.279 224 Y C 1.875 177.776 175.900 0.003 0.000 1.134 224 Y CA 1.397 59.523 58.100 0.043 0.000 1.113 224 Y CB -0.615 37.835 38.460 -0.016 0.000 0.981 224 Y HN -0.098 nan 8.280 nan 0.000 0.487 225 L N -0.143 120.971 121.223 -0.181 0.000 2.013 225 L HA -0.287 4.054 4.340 0.002 0.000 0.212 225 L C 2.568 179.344 176.870 -0.157 0.000 1.073 225 L CA 1.924 56.586 54.840 -0.297 0.000 0.753 225 L CB -0.704 41.273 42.059 -0.136 0.000 0.890 225 L HN 0.333 nan 8.230 nan 0.000 0.432 226 I N -0.267 120.286 120.570 -0.027 0.000 2.163 226 I HA -0.309 3.862 4.170 0.002 0.000 0.243 226 I C 2.705 178.845 176.117 0.039 0.000 1.085 226 I CA 1.717 63.038 61.300 0.036 0.000 1.347 226 I CB -0.444 37.636 38.000 0.134 0.000 1.044 226 I HN 0.354 nan 8.210 nan 0.000 0.408 227 S N 0.828 116.565 115.700 0.060 0.000 2.469 227 S HA -0.081 4.390 4.470 0.002 0.000 0.238 227 S C 1.888 176.546 174.600 0.097 0.000 0.998 227 S CA 0.827 59.087 58.200 0.100 0.000 0.957 227 S CB -0.607 62.695 63.200 0.170 0.000 0.764 227 S HN 0.412 nan 8.310 nan 0.000 0.514 228 L N 0.723 121.930 121.223 -0.028 0.000 2.102 228 L HA 0.145 4.486 4.340 0.002 0.000 0.202 228 L C 3.089 180.000 176.870 0.069 0.000 1.076 228 L CA 1.016 55.832 54.840 -0.040 0.000 0.761 228 L CB -0.707 41.136 42.059 -0.361 0.000 0.921 228 L HN 0.439 nan 8.230 nan 0.000 0.444 229 A N -0.128 122.701 122.820 0.014 0.000 1.969 229 A HA -0.153 4.168 4.320 0.002 0.000 0.218 229 A C 2.206 179.821 177.584 0.053 0.000 1.169 229 A CA 1.141 53.202 52.037 0.040 0.000 0.635 229 A CB -0.396 18.610 19.000 0.011 0.000 0.810 229 A HN 0.301 nan 8.150 nan 0.000 0.445 230 R N -0.700 119.833 120.500 0.055 0.000 2.313 230 R HA -0.010 4.331 4.340 0.002 0.000 0.199 230 R C -0.106 176.231 176.300 0.062 0.000 0.958 230 R CA 0.540 56.671 56.100 0.052 0.000 1.047 230 R CB -0.068 30.263 30.300 0.052 0.000 0.955 230 R HN 0.475 nan 8.270 nan 0.000 0.481 231 D N 1.578 122.033 120.400 0.091 0.000 2.723 231 D HA -0.166 4.475 4.640 0.002 0.000 0.236 231 D C -0.272 176.089 176.300 0.102 0.000 1.138 231 D CA 1.104 55.167 54.000 0.104 0.000 0.676 231 D CB -0.703 40.125 40.800 0.047 0.000 1.069 231 D HN 0.578 nan 8.370 nan 0.000 0.430 232 E N -0.755 119.518 120.200 0.121 0.000 2.641 232 E HA -0.018 4.333 4.350 0.002 0.000 0.224 232 E C 0.402 177.064 176.600 0.103 0.000 0.951 232 E CA -0.611 55.843 56.400 0.089 0.000 1.102 232 E CB 0.274 30.010 29.700 0.059 0.000 1.091 232 E HN 0.424 nan 8.360 nan 0.000 0.507 233 Y N 2.948 123.285 120.300 0.061 0.000 2.569 233 Y HA 0.070 4.621 4.550 0.001 0.000 0.332 233 Y C 0.239 176.179 175.900 0.067 0.000 1.120 233 Y CA 0.231 58.365 58.100 0.057 0.000 1.416 233 Y CB 0.323 38.806 38.460 0.038 0.000 1.210 233 Y HN -0.088 nan 8.280 nan 0.000 0.528 234 N N 5.190 123.512 118.700 -0.631 0.000 2.636 234 N HA 0.018 4.759 4.740 0.002 0.000 0.287 234 N C -1.428 173.790 175.510 -0.485 0.000 1.817 234 N CA -0.159 52.626 53.050 -0.442 0.000 0.842 234 N CB 0.243 38.629 38.487 -0.168 0.000 1.353 234 N HN 0.661 nan 8.380 nan 0.000 0.500 235 E N 1.673 121.390 120.200 -0.805 0.000 2.338 235 E HA 0.267 4.618 4.350 0.002 0.000 0.272 235 E C -1.997 174.471 176.600 -0.220 0.000 1.029 235 E CA -1.296 54.861 56.400 -0.405 0.000 0.872 235 E CB 0.999 30.519 29.700 -0.300 0.000 1.015 235 E HN 0.385 nan 8.360 nan 0.000 0.417 236 P HA 0.208 nan 4.420 nan 0.000 0.274 236 P C -0.243 177.018 177.300 -0.065 0.000 1.246 236 P CA -0.547 62.507 63.100 -0.076 0.000 0.795 236 P CB 0.732 32.401 31.700 -0.052 0.000 1.006 237 I N 2.262 122.815 120.570 -0.028 0.000 2.347 237 I HA 0.150 4.321 4.170 0.002 0.000 0.294 237 I C 0.847 176.970 176.117 0.009 0.000 1.090 237 I CA 0.194 61.489 61.300 -0.008 0.000 1.314 237 I CB -0.410 37.622 38.000 0.053 0.000 1.423 237 I HN 0.219 nan 8.210 nan 0.000 0.503 238 R N 3.237 123.737 120.500 0.000 0.000 2.514 238 R HA 0.618 4.960 4.340 0.002 0.000 0.301 238 R C -0.277 176.041 176.300 0.030 0.000 0.962 238 R CA -0.753 55.353 56.100 0.011 0.000 0.882 238 R CB 0.376 30.674 30.300 -0.004 0.000 1.143 238 R HN 0.334 nan 8.270 nan 0.000 0.452 239 T N 3.449 118.024 114.554 0.035 0.000 2.817 239 T HA 0.111 4.463 4.350 0.002 0.000 0.295 239 T C 0.146 174.867 174.700 0.036 0.000 0.958 239 T CA 0.002 62.127 62.100 0.043 0.000 1.157 239 T CB 0.020 68.912 68.868 0.040 0.000 0.898 239 T HN 0.264 nan 8.240 nan 0.000 0.536 240 R N 2.106 122.631 120.500 0.041 0.000 2.428 240 R HA 0.630 4.971 4.340 0.002 0.000 0.294 240 R C -0.756 175.569 176.300 0.041 0.000 1.000 240 R CA -0.738 55.382 56.100 0.034 0.000 0.960 240 R CB 1.362 31.682 30.300 0.033 0.000 1.076 240 R HN 0.351 nan 8.270 nan 0.000 0.475 241 V N 3.129 123.066 119.914 0.038 0.000 2.628 241 V HA 0.337 4.459 4.120 0.002 0.000 0.306 241 V C 0.100 176.231 176.094 0.062 0.000 1.045 241 V CA -1.051 61.281 62.300 0.054 0.000 0.905 241 V CB 1.848 33.705 31.823 0.055 0.000 0.997 241 V HN 0.707 nan 8.190 nan 0.000 0.436 242 R N 2.941 123.501 120.500 0.100 0.000 2.488 242 R HA 0.058 4.399 4.340 0.002 0.000 0.317 242 R C 0.693 177.074 176.300 0.135 0.000 0.941 242 R CA 0.293 56.476 56.100 0.138 0.000 1.076 242 R CB 0.257 30.674 30.300 0.196 0.000 0.917 242 R HN 0.612 nan 8.270 nan 0.000 0.407 243 K N 0.511 120.909 120.400 -0.004 0.000 2.354 243 K HA 0.081 4.402 4.320 0.002 0.000 0.194 243 K C 0.409 176.767 176.600 -0.404 0.000 1.038 243 K CA 0.210 56.352 56.287 -0.241 0.000 1.052 243 K CB 0.874 33.270 32.500 -0.173 0.000 0.861 243 K HN 0.387 nan 8.250 nan 0.000 0.535 244 S N 0.393 116.072 115.700 -0.035 0.000 2.556 244 S HA 0.616 5.087 4.470 0.002 0.000 0.271 244 S C -1.725 173.064 174.600 0.315 0.000 1.135 244 S CA -0.744 57.525 58.200 0.115 0.000 0.858 244 S CB 1.229 64.431 63.200 0.003 0.000 1.114 244 S HN 0.099 nan 8.310 nan 0.000 0.468 245 I N 2.482 123.274 120.570 0.370 0.000 2.586 245 I HA 0.611 4.782 4.170 0.002 0.000 0.288 245 I C 0.191 176.446 176.117 0.230 0.000 1.147 245 I CA -0.390 61.063 61.300 0.255 0.000 1.047 245 I CB 1.994 40.109 38.000 0.190 0.000 1.244 245 I HN 0.826 nan 8.210 nan 0.000 0.429 246 G N 4.325 113.215 108.800 0.150 0.000 2.749 246 G HA2 0.847 4.808 3.960 0.002 0.000 0.300 246 G HA3 0.847 4.808 3.960 0.002 0.000 0.300 246 G C -1.800 173.158 174.900 0.098 0.000 1.352 246 G CA -0.659 44.510 45.100 0.115 0.000 0.789 246 G HN 0.557 nan 8.290 nan 0.000 0.509 247 R N -1.074 119.469 120.500 0.072 0.000 2.633 247 R HA 0.580 4.921 4.340 0.002 0.000 0.255 247 R C -2.154 174.172 176.300 0.044 0.000 1.106 247 R CA -0.492 55.649 56.100 0.068 0.000 0.959 247 R CB 0.688 31.044 30.300 0.093 0.000 1.259 247 R HN 0.549 nan 8.270 nan 0.000 0.453 248 I N 4.797 125.386 120.570 0.032 0.000 2.647 248 I HA 0.648 4.819 4.170 0.002 0.000 0.295 248 I C -0.241 175.882 176.117 0.011 0.000 1.078 248 I CA -1.300 60.007 61.300 0.013 0.000 1.048 248 I CB 2.271 40.268 38.000 -0.004 0.000 1.239 248 I HN 0.589 nan 8.210 nan 0.000 0.421 249 V N 0.917 120.829 119.914 -0.004 0.000 3.113 249 V HA 0.700 4.821 4.120 0.002 0.000 0.316 249 V C -0.361 175.675 176.094 -0.097 0.000 1.125 249 V CA -0.468 61.823 62.300 -0.014 0.000 1.026 249 V CB 1.888 33.739 31.823 0.047 0.000 1.080 249 V HN 0.694 nan 8.190 nan 0.000 0.444 250 T N 3.094 117.578 114.554 -0.117 0.000 2.823 250 T HA 0.627 4.978 4.350 0.002 0.000 0.279 250 T C -0.194 174.303 174.700 -0.339 0.000 0.998 250 T CA -0.369 61.618 62.100 -0.188 0.000 0.994 250 T CB 1.187 69.989 68.868 -0.110 0.000 0.960 250 T HN 0.703 nan 8.240 nan 0.000 0.448 251 M N 2.464 121.752 119.600 -0.520 0.000 2.274 251 M HA 0.341 4.822 4.480 0.002 0.000 0.344 251 M C 1.418 177.598 176.300 -0.200 0.000 1.161 251 M CA -0.771 54.066 55.300 -0.772 0.000 1.126 251 M CB 0.890 32.976 32.600 -0.858 0.000 1.522 251 M HN 0.427 nan 8.290 nan 0.000 0.461 252 K N 1.424 121.850 120.400 0.042 0.000 2.127 252 K HA -0.147 4.175 4.320 0.002 0.000 0.208 252 K C 0.054 176.693 176.600 0.064 0.000 1.047 252 K CA 1.641 57.987 56.287 0.098 0.000 0.927 252 K CB 0.078 32.679 32.500 0.169 0.000 0.716 252 K HN 0.696 nan 8.250 nan 0.000 0.450 253 R N -1.302 119.226 120.500 0.047 0.000 2.710 253 R HA 0.366 4.707 4.340 0.002 0.000 0.270 253 R C -1.027 175.277 176.300 0.008 0.000 1.021 253 R CA -1.038 55.086 56.100 0.040 0.000 0.889 253 R CB 0.486 30.823 30.300 0.060 0.000 1.243 253 R HN -0.243 nan 8.270 nan 0.000 0.464 254 N N 0.494 119.197 118.700 0.005 0.000 2.381 254 N HA 0.185 4.926 4.740 0.002 0.000 0.241 254 N C -0.575 174.940 175.510 0.008 0.000 1.279 254 N CA 0.352 53.397 53.050 -0.008 0.000 0.896 254 N CB 1.218 39.703 38.487 -0.002 0.000 1.118 254 N HN 0.611 nan 8.380 nan 0.000 0.438 255 S N -0.498 115.204 115.700 0.003 0.000 2.595 255 S HA 0.451 4.922 4.470 0.002 0.000 0.270 255 S C -0.685 173.921 174.600 0.011 0.000 1.145 255 S CA -0.741 57.470 58.200 0.018 0.000 0.825 255 S CB 0.993 64.219 63.200 0.043 0.000 1.107 255 S HN 0.597 nan 8.310 nan 0.000 0.461 256 R N 0.973 121.482 120.500 0.015 0.000 2.566 256 R HA 0.244 4.585 4.340 0.002 0.000 0.388 256 R C -0.262 176.047 176.300 0.014 0.000 0.989 256 R CA -0.398 55.708 56.100 0.010 0.000 1.164 256 R CB 0.316 30.621 30.300 0.008 0.000 1.459 256 R HN 0.534 nan 8.270 nan 0.000 0.553 257 N N 2.363 121.075 118.700 0.021 0.000 2.420 257 N HA -0.012 4.729 4.740 0.002 0.000 0.249 257 N C 1.018 176.540 175.510 0.020 0.000 1.033 257 N CA -0.059 53.004 53.050 0.022 0.000 0.944 257 N CB 1.345 39.848 38.487 0.027 0.000 1.113 257 N HN 0.055 nan 8.380 nan 0.000 0.502 258 L N 4.351 125.583 121.223 0.015 0.000 2.081 258 L HA -0.114 4.228 4.340 0.002 0.000 0.212 258 L C 1.585 178.454 176.870 -0.000 0.000 1.080 258 L CA 1.942 56.786 54.840 0.006 0.000 0.754 258 L CB -0.327 41.742 42.059 0.017 0.000 0.893 258 L HN 0.523 nan 8.230 nan 0.000 0.433 259 E N -0.356 119.853 120.200 0.015 0.000 2.274 259 E HA -0.190 4.161 4.350 0.002 0.000 0.194 259 E C 2.055 178.657 176.600 0.004 0.000 0.996 259 E CA 1.033 57.444 56.400 0.018 0.000 0.840 259 E CB -0.005 29.712 29.700 0.028 0.000 0.772 259 E HN 0.750 nan 8.360 nan 0.000 0.491 260 E N 0.187 120.396 120.200 0.016 0.000 2.250 260 E HA -0.008 4.343 4.350 0.002 0.000 0.192 260 E C 1.879 178.520 176.600 0.068 0.000 0.986 260 E CA 0.227 56.646 56.400 0.032 0.000 0.849 260 E CB 0.196 29.933 29.700 0.061 0.000 0.797 260 E HN 0.177 nan 8.360 nan 0.000 0.482 261 I N 0.515 121.122 120.570 0.062 0.000 2.703 261 I HA -0.117 4.054 4.170 0.002 0.000 0.259 261 I C 2.239 178.333 176.117 -0.037 0.000 1.151 261 I CA 0.284 61.650 61.300 0.110 0.000 1.470 261 I CB -0.110 37.914 38.000 0.040 0.000 1.112 261 I HN -0.018 nan 8.210 nan 0.000 0.437 262 K N 1.175 121.460 120.400 -0.192 0.000 2.052 262 K HA -0.215 4.106 4.320 0.002 0.000 0.215 262 K C -0.370 175.835 176.600 -0.660 0.000 1.053 262 K CA 2.089 58.034 56.287 -0.570 0.000 0.934 262 K CB -1.464 30.787 32.500 -0.415 0.000 0.717 262 K HN 0.235 nan 8.250 nan 0.000 0.450 263 P HA -0.201 nan 4.420 nan 0.000 0.213 263 P C 1.108 178.353 177.300 -0.092 0.000 1.176 263 P CA 1.540 64.563 63.100 -0.129 0.000 0.919 263 P CB -0.161 31.379 31.700 -0.267 0.000 0.791 264 Y N -1.020 119.247 120.300 -0.055 0.000 2.069 264 Y HA -0.208 4.344 4.550 0.002 0.000 0.278 264 Y C 2.389 178.258 175.900 -0.050 0.000 1.175 264 Y CA 1.194 59.273 58.100 -0.035 0.000 1.134 264 Y CB -1.695 36.739 38.460 -0.044 0.000 0.965 264 Y HN -0.106 nan 8.280 nan 0.000 0.498 265 L N -0.975 120.259 121.223 0.018 0.000 2.012 265 L HA -0.208 4.134 4.340 0.002 0.000 0.210 265 L C 1.985 178.865 176.870 0.016 0.000 1.073 265 L CA 1.760 56.560 54.840 -0.066 0.000 0.748 265 L CB -0.987 40.932 42.059 -0.232 0.000 0.891 265 L HN 0.075 nan 8.230 nan 0.000 0.431 266 F N 0.064 120.040 119.950 0.043 0.000 2.269 266 F HA -0.102 4.426 4.527 0.002 0.000 0.301 266 F C 2.770 178.595 175.800 0.041 0.000 1.082 266 F CA 1.340 59.342 58.000 0.003 0.000 1.360 266 F CB -1.010 38.119 39.000 0.215 0.000 1.041 266 F HN 0.180 nan 8.300 nan 0.000 0.512 267 R N 0.354 121.000 120.500 0.243 0.000 2.073 267 R HA -0.058 4.283 4.340 0.002 0.000 0.229 267 R C 2.386 178.779 176.300 0.155 0.000 1.120 267 R CA 1.138 57.346 56.100 0.180 0.000 0.967 267 R CB -0.383 30.004 30.300 0.146 0.000 0.862 267 R HN 0.186 nan 8.270 nan 0.000 0.436 268 A N 1.160 124.065 122.820 0.141 0.000 1.908 268 A HA -0.152 4.169 4.320 0.002 0.000 0.218 268 A C 2.115 179.804 177.584 0.176 0.000 1.181 268 A CA 1.430 53.544 52.037 0.128 0.000 0.627 268 A CB -0.511 18.543 19.000 0.089 0.000 0.818 268 A HN 0.357 nan 8.150 nan 0.000 0.445 269 I N -0.657 120.020 120.570 0.178 0.000 2.315 269 I HA -0.194 3.977 4.170 0.002 0.000 0.248 269 I C 2.490 178.786 176.117 0.299 0.000 1.117 269 I CA 1.003 62.467 61.300 0.273 0.000 1.404 269 I CB -0.428 37.594 38.000 0.037 0.000 1.071 269 I HN 0.285 nan 8.210 nan 0.000 0.419 270 E N 1.166 121.494 120.200 0.214 0.000 2.021 270 E HA -0.265 4.086 4.350 0.002 0.000 0.200 270 E C 2.071 178.814 176.600 0.237 0.000 1.015 270 E CA 1.628 58.166 56.400 0.231 0.000 0.824 270 E CB -0.374 29.439 29.700 0.189 0.000 0.762 270 E HN 0.457 nan 8.360 nan 0.000 0.454 271 E N 0.451 120.757 120.200 0.176 0.000 2.097 271 E HA -0.135 4.216 4.350 0.002 0.000 0.196 271 E C 2.198 178.920 176.600 0.203 0.000 1.000 271 E CA 1.455 57.945 56.400 0.149 0.000 0.804 271 E CB -0.094 29.661 29.700 0.091 0.000 0.740 271 E HN 0.046 nan 8.360 nan 0.000 0.454 272 S N -0.440 115.393 115.700 0.221 0.000 2.359 272 S HA -0.181 4.290 4.470 0.002 0.000 0.224 272 S C 1.713 176.320 174.600 0.013 0.000 1.035 272 S CA 1.165 59.487 58.200 0.204 0.000 1.018 272 S CB -0.405 63.059 63.200 0.440 0.000 0.876 272 S HN 0.318 nan 8.310 nan 0.000 0.448 273 Y N 0.025 120.344 120.300 0.032 0.000 2.200 273 Y HA -0.150 4.401 4.550 0.002 0.000 0.290 273 Y C 2.267 178.159 175.900 -0.014 0.000 1.137 273 Y CA 1.467 59.510 58.100 -0.095 0.000 1.163 273 Y CB -0.567 37.837 38.460 -0.094 0.000 0.988 273 Y HN 0.335 nan 8.280 nan 0.000 0.518 274 Y N 0.863 121.212 120.300 0.083 0.000 2.207 274 Y HA -0.272 4.279 4.550 0.002 0.000 0.287 274 Y C 2.261 178.154 175.900 -0.012 0.000 1.156 274 Y CA 1.748 59.872 58.100 0.040 0.000 1.182 274 Y CB -0.131 38.359 38.460 0.050 0.000 0.979 274 Y HN -0.105 nan 8.280 nan 0.000 0.521 275 K N 0.146 120.650 120.400 0.174 0.000 2.366 275 K HA -0.049 4.272 4.320 0.002 0.000 0.198 275 K C 1.879 178.417 176.600 -0.104 0.000 1.044 275 K CA 0.684 57.011 56.287 0.066 0.000 0.973 275 K CB -0.156 32.407 32.500 0.105 0.000 0.767 275 K HN 0.426 nan 8.250 nan 0.000 0.475 276 L N 0.556 121.658 121.223 -0.203 0.000 2.191 276 L HA -0.158 4.183 4.340 0.002 0.000 0.212 276 L C 0.263 176.967 176.870 -0.277 0.000 1.103 276 L CA 0.530 55.163 54.840 -0.344 0.000 0.769 276 L CB -0.632 41.118 42.059 -0.514 0.000 0.908 276 L HN 0.277 nan 8.230 nan 0.000 0.438 277 D N 1.510 121.769 120.400 -0.234 0.000 3.060 277 D HA -0.241 4.400 4.640 0.002 0.000 0.209 277 D C 0.422 176.618 176.300 -0.174 0.000 1.232 277 D CA 0.516 54.385 54.000 -0.219 0.000 0.841 277 D CB -0.199 40.479 40.800 -0.203 0.000 0.863 277 D HN 0.193 nan 8.370 nan 0.000 0.389 278 K N -0.900 119.409 120.400 -0.152 0.000 3.446 278 K HA -0.249 4.072 4.320 0.002 0.000 0.312 278 K C 0.337 176.854 176.600 -0.138 0.000 1.329 278 K CA 0.887 57.104 56.287 -0.117 0.000 0.935 278 K CB -1.443 31.004 32.500 -0.090 0.000 1.281 278 K HN 0.646 nan 8.250 nan 0.000 0.457 279 R N 0.392 120.755 120.500 -0.228 0.000 2.346 279 R HA 0.531 4.872 4.340 0.002 0.000 0.311 279 R C 0.060 176.171 176.300 -0.314 0.000 0.983 279 R CA -0.467 55.444 56.100 -0.314 0.000 0.880 279 R CB 0.785 30.737 30.300 -0.578 0.000 1.100 279 R HN 0.031 nan 8.270 nan 0.000 0.453 280 I N 6.254 126.724 120.570 -0.166 0.000 2.382 280 I HA 0.341 4.512 4.170 0.002 0.000 0.286 280 I C -2.121 174.036 176.117 0.068 0.000 1.002 280 I CA -2.238 59.022 61.300 -0.068 0.000 1.135 280 I CB 2.069 40.074 38.000 0.010 0.000 1.288 280 I HN 0.374 nan 8.210 nan 0.000 0.448 281 P HA 0.291 nan 4.420 nan 0.000 0.286 281 P C -0.725 176.718 177.300 0.240 0.000 1.261 281 P CA -0.632 62.669 63.100 0.336 0.000 0.821 281 P CB 1.747 33.685 31.700 0.397 0.000 1.013 282 K N 0.760 121.305 120.400 0.242 0.000 2.358 282 K HA 0.444 4.765 4.320 0.002 0.000 0.200 282 K C 0.407 177.173 176.600 0.275 0.000 1.030 282 K CA -0.066 56.338 56.287 0.195 0.000 1.097 282 K CB 0.845 33.431 32.500 0.143 0.000 0.862 282 K HN 0.495 nan 8.250 nan 0.000 0.534 283 A N 1.586 124.591 122.820 0.309 0.000 2.422 283 A HA 0.645 4.966 4.320 0.002 0.000 0.302 283 A C -1.441 176.362 177.584 0.366 0.000 1.041 283 A CA -0.684 51.538 52.037 0.309 0.000 0.708 283 A CB 1.303 20.439 19.000 0.228 0.000 1.257 283 A HN 0.220 nan 8.150 nan 0.000 0.414 284 I N 1.376 122.104 120.570 0.263 0.000 2.608 284 I HA 0.690 4.861 4.170 0.002 0.000 0.295 284 I C -1.434 174.627 176.117 -0.092 0.000 1.049 284 I CA -0.637 60.721 61.300 0.097 0.000 1.063 284 I CB 1.925 40.019 38.000 0.155 0.000 1.248 284 I HN 0.869 nan 8.210 nan 0.000 0.424 285 H N 4.517 123.480 119.070 -0.177 0.000 2.717 285 H HA 0.529 5.086 4.556 0.002 0.000 0.366 285 H C -1.105 174.136 175.328 -0.144 0.000 1.132 285 H CA -0.406 55.573 56.048 -0.114 0.000 1.180 285 H CB 2.363 32.071 29.762 -0.090 0.000 1.678 285 H HN 0.215 nan 8.280 nan 0.000 0.537 286 V N 3.991 123.905 119.914 0.001 0.000 2.370 286 V HA 0.323 4.444 4.120 0.002 0.000 0.283 286 V C -0.340 175.758 176.094 0.006 0.000 1.023 286 V CA -0.647 61.641 62.300 -0.020 0.000 0.857 286 V CB 1.371 33.182 31.823 -0.020 0.000 0.985 286 V HN 0.487 nan 8.190 nan 0.000 0.443 287 V N 3.955 123.864 119.914 -0.009 0.000 2.483 287 V HA 0.905 5.026 4.120 0.002 0.000 0.295 287 V C 0.247 176.330 176.094 -0.018 0.000 1.035 287 V CA -0.425 61.870 62.300 -0.007 0.000 0.896 287 V CB 1.672 33.486 31.823 -0.016 0.000 0.986 287 V HN 0.998 nan 8.190 nan 0.000 0.447 288 A N 3.672 126.482 122.820 -0.017 0.000 2.422 288 A HA 0.818 5.139 4.320 0.002 0.000 0.302 288 A C -1.160 176.409 177.584 -0.025 0.000 1.041 288 A CA -0.523 51.499 52.037 -0.025 0.000 0.708 288 A CB 1.975 20.962 19.000 -0.022 0.000 1.257 288 A HN 0.638 nan 8.150 nan 0.000 0.414 289 V N 3.142 123.036 119.914 -0.033 0.000 2.311 289 V HA 0.394 4.516 4.120 0.002 0.000 0.275 289 V C 0.745 176.821 176.094 -0.030 0.000 1.022 289 V CA -0.135 62.147 62.300 -0.030 0.000 0.830 289 V CB 0.947 32.749 31.823 -0.035 0.000 1.012 289 V HN 1.053 nan 8.190 nan 0.000 0.452 290 T N 0.929 115.470 114.554 -0.022 0.000 2.900 290 T HA 0.117 4.468 4.350 0.002 0.000 0.307 290 T C 1.318 176.008 174.700 -0.016 0.000 1.065 290 T CA 0.046 62.135 62.100 -0.018 0.000 1.105 290 T CB 0.719 69.579 68.868 -0.013 0.000 0.979 290 T HN 0.859 nan 8.240 nan 0.000 0.544 291 E N 1.272 121.464 120.200 -0.013 0.000 2.208 291 E HA -0.276 4.076 4.350 0.002 0.000 0.202 291 E C 0.697 177.294 176.600 -0.005 0.000 1.014 291 E CA 1.629 58.024 56.400 -0.008 0.000 0.819 291 E CB -0.487 29.210 29.700 -0.004 0.000 0.735 291 E HN 0.850 nan 8.360 nan 0.000 0.469 292 D N 1.673 122.069 120.400 -0.006 0.000 2.690 292 D HA 0.014 4.655 4.640 0.002 0.000 0.236 292 D C 0.392 176.688 176.300 -0.007 0.000 1.218 292 D CA -0.399 53.598 54.000 -0.005 0.000 0.829 292 D CB 0.135 40.932 40.800 -0.005 0.000 1.009 292 D HN 0.095 nan 8.370 nan 0.000 0.482 293 L N -0.389 120.829 121.223 -0.009 0.000 4.111 293 L HA -0.248 4.094 4.340 0.002 0.000 0.428 293 L C -0.089 176.773 176.870 -0.013 0.000 1.149 293 L CA 0.978 55.812 54.840 -0.011 0.000 0.981 293 L CB -2.369 39.685 42.059 -0.008 0.000 1.914 293 L HN 0.324 nan 8.230 nan 0.000 1.016 294 D N -0.303 120.089 120.400 -0.013 0.000 2.294 294 D HA 0.647 5.288 4.640 0.002 0.000 0.250 294 D C 0.333 176.625 176.300 -0.015 0.000 1.058 294 D CA -0.277 53.715 54.000 -0.013 0.000 0.950 294 D CB 1.057 41.851 40.800 -0.011 0.000 1.158 294 D HN 0.163 nan 8.370 nan 0.000 0.453 295 I N 2.069 122.630 120.570 -0.015 0.000 2.436 295 I HA 0.312 4.483 4.170 0.002 0.000 0.289 295 I C -0.670 175.440 176.117 -0.011 0.000 1.010 295 I CA -1.051 60.240 61.300 -0.015 0.000 1.098 295 I CB 1.695 39.684 38.000 -0.018 0.000 1.266 295 I HN 0.118 nan 8.210 nan 0.000 0.434 296 V N 2.674 122.583 119.914 -0.009 0.000 2.656 296 V HA 0.877 4.999 4.120 0.002 0.000 0.307 296 V C -0.245 175.851 176.094 0.003 0.000 1.051 296 V CA -0.458 61.840 62.300 -0.003 0.000 0.893 296 V CB 1.548 33.368 31.823 -0.004 0.000 0.999 296 V HN 0.798 nan 8.190 nan 0.000 0.426 297 S N 3.880 119.590 115.700 0.017 0.000 2.569 297 S HA 0.862 5.333 4.470 0.002 0.000 0.280 297 S C -0.952 173.676 174.600 0.046 0.000 1.111 297 S CA -1.034 57.190 58.200 0.039 0.000 0.887 297 S CB 2.612 65.853 63.200 0.067 0.000 1.095 297 S HN 0.868 nan 8.310 nan 0.000 0.476 298 R N 1.002 121.520 120.500 0.030 0.000 2.502 298 R HA 0.683 5.024 4.340 0.002 0.000 0.300 298 R C 0.060 176.295 176.300 -0.109 0.000 0.984 298 R CA -0.339 55.751 56.100 -0.018 0.000 0.882 298 R CB 1.536 31.823 30.300 -0.022 0.000 1.180 298 R HN 0.999 nan 8.270 nan 0.000 0.444 299 G N 0.898 109.549 108.800 -0.249 0.000 3.140 299 G HA2 0.783 4.744 3.960 0.002 0.000 0.271 299 G HA3 0.783 4.744 3.960 0.002 0.000 0.271 299 G C -1.203 173.457 174.900 -0.400 0.000 1.370 299 G CA -0.599 44.112 45.100 -0.648 0.000 1.014 299 G HN 0.386 nan 8.290 nan 0.000 0.541 300 R N -0.994 119.264 120.500 -0.403 0.000 2.633 300 R HA 0.463 4.804 4.340 0.002 0.000 0.255 300 R C -1.452 174.708 176.300 -0.232 0.000 1.106 300 R CA -0.404 55.520 56.100 -0.294 0.000 0.959 300 R CB 1.321 31.444 30.300 -0.295 0.000 1.259 300 R HN 0.626 nan 8.270 nan 0.000 0.453 301 T N 3.744 118.136 114.554 -0.270 0.000 2.925 301 T HA 0.614 4.965 4.350 0.002 0.000 0.285 301 T C -0.936 173.559 174.700 -0.341 0.000 1.021 301 T CA -0.193 61.834 62.100 -0.121 0.000 1.042 301 T CB 0.636 69.475 68.868 -0.049 0.000 1.037 301 T HN 0.269 nan 8.240 nan 0.000 0.481 302 F N 1.924 121.827 119.950 -0.077 0.000 2.561 302 F HA 0.422 4.950 4.527 0.002 0.000 0.321 302 F C -1.454 174.264 175.800 -0.137 0.000 1.065 302 F CA -2.322 55.574 58.000 -0.173 0.000 0.934 302 F CB 1.801 40.545 39.000 -0.427 0.000 1.215 302 F HN 0.329 nan 8.300 nan 0.000 0.471 303 P HA -0.058 nan 4.420 nan 0.000 0.236 303 P C -0.405 177.005 177.300 0.184 0.000 1.177 303 P CA 1.225 64.409 63.100 0.141 0.000 0.773 303 P CB 0.109 31.918 31.700 0.183 0.000 0.878 304 H N -2.052 117.126 119.070 0.180 0.000 2.834 304 H HA 0.583 5.141 4.556 0.002 0.000 0.369 304 H C 0.178 175.582 175.328 0.127 0.000 1.174 304 H CA -0.980 55.143 56.048 0.125 0.000 1.165 304 H CB 0.610 30.426 29.762 0.091 0.000 1.820 304 H HN -0.156 nan 8.280 nan 0.000 0.558 305 G N 0.139 109.036 108.800 0.162 0.000 2.750 305 G HA2 0.327 4.288 3.960 0.002 0.000 0.250 305 G HA3 0.327 4.288 3.960 0.002 0.000 0.250 305 G C -0.141 174.789 174.900 0.050 0.000 1.230 305 G CA -0.571 44.589 45.100 0.099 0.000 0.883 305 G HN 0.573 nan 8.290 nan 0.000 0.573 306 I N 0.509 121.100 120.570 0.034 0.000 2.404 306 I HA 0.256 4.427 4.170 0.002 0.000 0.293 306 I C 0.625 176.768 176.117 0.044 0.000 0.992 306 I CA -0.642 60.644 61.300 -0.023 0.000 1.149 306 I CB 1.992 39.997 38.000 0.008 0.000 1.315 306 I HN 0.573 nan 8.210 nan 0.000 0.446 307 S N 4.950 120.634 115.700 -0.026 0.000 2.632 307 S HA 0.257 4.728 4.470 0.002 0.000 0.267 307 S C 0.921 175.377 174.600 -0.240 0.000 1.276 307 S CA -0.651 57.495 58.200 -0.090 0.000 0.998 307 S CB 1.911 65.065 63.200 -0.076 0.000 0.953 307 S HN 0.766 nan 8.310 nan 0.000 0.547 308 K N 0.645 120.751 120.400 -0.491 0.000 2.057 308 K HA -0.170 4.151 4.320 0.002 0.000 0.207 308 K C 1.612 178.138 176.600 -0.123 0.000 1.049 308 K CA 1.774 57.640 56.287 -0.701 0.000 0.931 308 K CB -0.392 31.724 32.500 -0.640 0.000 0.714 308 K HN 0.723 nan 8.250 nan 0.000 0.440 309 E N 0.199 120.333 120.200 -0.110 0.000 2.035 309 E HA -0.204 4.147 4.350 0.002 0.000 0.204 309 E C 1.998 178.614 176.600 0.027 0.000 1.025 309 E CA 2.437 58.804 56.400 -0.056 0.000 0.835 309 E CB -0.847 28.799 29.700 -0.090 0.000 0.764 309 E HN 0.311 nan 8.360 nan 0.000 0.457 310 T N 0.816 115.362 114.554 -0.014 0.000 2.607 310 T HA -0.273 4.078 4.350 0.002 0.000 0.267 310 T C 1.977 176.713 174.700 0.060 0.000 1.049 310 T CA 1.872 63.965 62.100 -0.011 0.000 1.162 310 T CB -0.736 68.060 68.868 -0.119 0.000 0.863 310 T HN 0.353 nan 8.240 nan 0.000 0.424 311 A N 0.312 123.186 122.820 0.090 0.000 1.958 311 A HA -0.193 4.128 4.320 0.002 0.000 0.221 311 A C 2.092 179.809 177.584 0.222 0.000 1.178 311 A CA 1.861 54.041 52.037 0.239 0.000 0.642 311 A CB -1.179 18.056 19.000 0.392 0.000 0.816 311 A HN 0.595 nan 8.150 nan 0.000 0.453 312 Y N 0.897 121.256 120.300 0.097 0.000 2.114 312 Y HA -0.240 4.311 4.550 0.002 0.000 0.284 312 Y C 3.282 179.277 175.900 0.159 0.000 1.143 312 Y CA 2.251 60.410 58.100 0.099 0.000 1.135 312 Y CB -0.303 38.084 38.460 -0.122 0.000 0.980 312 Y HN 0.515 nan 8.280 nan 0.000 0.499 313 S N -0.568 115.289 115.700 0.262 0.000 2.371 313 S HA -0.189 4.282 4.470 0.002 0.000 0.224 313 S C 1.930 176.649 174.600 0.199 0.000 1.029 313 S CA 1.261 59.585 58.200 0.206 0.000 0.978 313 S CB -0.473 62.807 63.200 0.132 0.000 0.833 313 S HN 0.401 nan 8.310 nan 0.000 0.466 314 E N 2.599 122.915 120.200 0.193 0.000 2.118 314 E HA -0.149 4.202 4.350 0.002 0.000 0.195 314 E C 2.134 178.841 176.600 0.178 0.000 0.992 314 E CA 1.793 58.319 56.400 0.211 0.000 0.804 314 E CB -0.669 29.197 29.700 0.277 0.000 0.741 314 E HN 0.756 nan 8.360 nan 0.000 0.458 315 S N -0.988 114.820 115.700 0.180 0.000 2.423 315 S HA -0.099 4.373 4.470 0.002 0.000 0.231 315 S C 2.016 176.687 174.600 0.118 0.000 1.014 315 S CA 1.082 59.360 58.200 0.130 0.000 0.965 315 S CB -0.430 62.848 63.200 0.131 0.000 0.785 315 S HN 0.135 nan 8.310 nan 0.000 0.495 316 V N 1.779 121.797 119.914 0.173 0.000 2.548 316 V HA -0.059 4.062 4.120 0.002 0.000 0.249 316 V C 2.578 178.729 176.094 0.096 0.000 1.055 316 V CA 1.637 64.022 62.300 0.141 0.000 1.065 316 V CB -0.739 31.213 31.823 0.214 0.000 0.681 316 V HN 0.449 nan 8.190 nan 0.000 0.462 317 K N 0.439 120.901 120.400 0.103 0.000 2.002 317 K HA -0.072 4.249 4.320 0.002 0.000 0.209 317 K C 2.118 178.748 176.600 0.049 0.000 1.048 317 K CA 1.430 57.763 56.287 0.076 0.000 0.930 317 K CB -0.397 32.155 32.500 0.086 0.000 0.714 317 K HN 0.332 nan 8.250 nan 0.000 0.438 318 L N 0.905 122.155 121.223 0.045 0.000 2.079 318 L HA -0.198 4.144 4.340 0.002 0.000 0.210 318 L C 2.430 179.306 176.870 0.010 0.000 1.081 318 L CA 0.524 55.374 54.840 0.016 0.000 0.752 318 L CB -0.500 41.561 42.059 0.002 0.000 0.896 318 L HN 0.177 nan 8.230 nan 0.000 0.433 319 L N -0.371 120.862 121.223 0.016 0.000 2.093 319 L HA -0.187 4.154 4.340 0.002 0.000 0.208 319 L C 2.512 179.387 176.870 0.008 0.000 1.085 319 L CA 1.673 56.515 54.840 0.003 0.000 0.755 319 L CB -0.539 41.515 42.059 -0.008 0.000 0.904 319 L HN 0.239 nan 8.230 nan 0.000 0.435 320 Q N -0.543 119.269 119.800 0.019 0.000 2.119 320 Q HA -0.244 4.097 4.340 0.002 0.000 0.201 320 Q C 2.217 178.226 176.000 0.014 0.000 0.972 320 Q CA 1.711 57.526 55.803 0.020 0.000 0.847 320 Q CB -0.160 28.597 28.738 0.031 0.000 0.903 320 Q HN 0.522 nan 8.270 nan 0.000 0.433 321 K N 1.017 121.425 120.400 0.013 0.000 2.025 321 K HA -0.134 4.187 4.320 0.002 0.000 0.207 321 K C 1.989 178.591 176.600 0.003 0.000 1.049 321 K CA 0.975 57.266 56.287 0.007 0.000 0.933 321 K CB -0.031 32.471 32.500 0.002 0.000 0.714 321 K HN 0.121 nan 8.250 nan 0.000 0.438 322 I N 1.294 121.865 120.570 0.001 0.000 2.127 322 I HA -0.349 3.822 4.170 0.002 0.000 0.241 322 I C 2.311 178.428 176.117 -0.000 0.000 1.075 322 I CA 1.351 62.651 61.300 -0.001 0.000 1.334 322 I CB -0.400 37.598 38.000 -0.004 0.000 1.040 322 I HN 0.216 nan 8.210 nan 0.000 0.405 323 L N 0.382 121.606 121.223 0.001 0.000 2.012 323 L HA -0.252 4.089 4.340 0.002 0.000 0.210 323 L C 2.542 179.414 176.870 0.004 0.000 1.073 323 L CA 1.689 56.531 54.840 0.003 0.000 0.748 323 L CB -0.690 41.372 42.059 0.005 0.000 0.891 323 L HN 0.291 nan 8.230 nan 0.000 0.431 324 E N -0.223 119.980 120.200 0.006 0.000 2.153 324 E HA -0.218 4.133 4.350 0.002 0.000 0.194 324 E C 1.862 178.464 176.600 0.003 0.000 0.988 324 E CA 1.136 57.540 56.400 0.006 0.000 0.811 324 E CB 0.040 29.745 29.700 0.007 0.000 0.746 324 E HN 0.533 nan 8.360 nan 0.000 0.466 325 E N -0.102 120.099 120.200 0.002 0.000 2.452 325 E HA 0.017 4.368 4.350 0.002 0.000 0.197 325 E C -0.061 176.538 176.600 -0.001 0.000 1.022 325 E CA 0.038 56.438 56.400 0.000 0.000 0.890 325 E CB 0.575 30.275 29.700 -0.001 0.000 0.918 325 E HN 0.006 nan 8.360 nan 0.000 0.496 326 D N 0.737 121.136 120.400 -0.001 0.000 2.473 326 D HA 0.029 4.670 4.640 0.002 0.000 0.253 326 D C 0.364 176.663 176.300 -0.001 0.000 1.233 326 D CA -0.025 53.974 54.000 -0.002 0.000 0.908 326 D CB 1.147 41.945 40.800 -0.003 0.000 1.170 326 D HN 0.073 nan 8.370 nan 0.000 0.558 327 E N 2.093 122.292 120.200 -0.001 0.000 2.265 327 E HA -0.084 4.267 4.350 0.002 0.000 0.196 327 E C 0.490 177.090 176.600 -0.001 0.000 0.996 327 E CA 0.391 56.791 56.400 -0.000 0.000 0.832 327 E CB 0.322 30.022 29.700 0.000 0.000 0.756 327 E HN 0.245 nan 8.360 nan 0.000 0.491 328 R N 1.615 122.114 120.500 -0.002 0.000 2.801 328 R HA 0.175 4.516 4.340 0.002 0.000 0.273 328 R C 0.348 176.646 176.300 -0.004 0.000 1.080 328 R CA -0.054 56.044 56.100 -0.003 0.000 1.197 328 R CB 0.506 30.803 30.300 -0.005 0.000 1.109 328 R HN -0.016 nan 8.270 nan 0.000 0.535 329 K N 0.824 121.221 120.400 -0.004 0.000 2.107 329 K HA 0.305 4.626 4.320 0.002 0.000 0.251 329 K C -0.073 176.519 176.600 -0.013 0.000 1.012 329 K CA -0.309 55.975 56.287 -0.006 0.000 0.920 329 K CB 0.700 33.198 32.500 -0.003 0.000 1.033 329 K HN 0.349 nan 8.250 nan 0.000 0.478 330 I N 1.914 122.473 120.570 -0.018 0.000 2.354 330 I HA 0.199 4.370 4.170 0.002 0.000 0.292 330 I C 1.374 177.461 176.117 -0.050 0.000 0.989 330 I CA -0.298 60.983 61.300 -0.032 0.000 1.188 330 I CB 1.569 39.549 38.000 -0.034 0.000 1.342 330 I HN 0.655 nan 8.210 nan 0.000 0.457 331 R N 5.618 126.085 120.500 -0.055 0.000 2.105 331 R HA 0.247 4.589 4.340 0.002 0.000 0.214 331 R C 0.154 176.384 176.300 -0.116 0.000 1.091 331 R CA 0.569 56.627 56.100 -0.070 0.000 1.007 331 R CB 0.553 30.826 30.300 -0.044 0.000 0.912 331 R HN 0.561 nan 8.270 nan 0.000 0.450 332 R N 0.105 120.545 120.500 -0.100 0.000 2.673 332 R HA 0.395 4.736 4.340 0.002 0.000 0.281 332 R C -1.502 174.742 176.300 -0.094 0.000 0.991 332 R CA -0.895 55.133 56.100 -0.120 0.000 0.896 332 R CB 2.105 32.355 30.300 -0.083 0.000 1.201 332 R HN -0.002 nan 8.270 nan 0.000 0.457 333 I N 0.237 120.747 120.570 -0.100 0.000 2.647 333 I HA 0.750 4.921 4.170 0.002 0.000 0.295 333 I C -0.678 175.420 176.117 -0.031 0.000 1.078 333 I CA -0.153 61.113 61.300 -0.058 0.000 1.048 333 I CB 2.377 40.347 38.000 -0.050 0.000 1.239 333 I HN 0.794 nan 8.210 nan 0.000 0.421 334 G N 5.117 113.902 108.800 -0.024 0.000 2.600 334 G HA2 0.639 4.600 3.960 0.002 0.000 0.293 334 G HA3 0.639 4.600 3.960 0.002 0.000 0.293 334 G C -1.765 173.113 174.900 -0.037 0.000 1.408 334 G CA -0.087 45.005 45.100 -0.014 0.000 0.782 334 G HN 1.120 nan 8.290 nan 0.000 0.482 335 V N -2.415 117.466 119.914 -0.055 0.000 3.001 335 V HA 0.980 5.101 4.120 0.002 0.000 0.314 335 V C -0.583 175.382 176.094 -0.215 0.000 1.099 335 V CA -1.337 60.860 62.300 -0.172 0.000 0.989 335 V CB 2.015 33.685 31.823 -0.256 0.000 1.040 335 V HN 1.064 nan 8.190 nan 0.000 0.434 336 R N 1.804 122.099 120.500 -0.341 0.000 2.515 336 R HA 0.666 5.007 4.340 0.002 0.000 0.291 336 R C -2.188 173.941 176.300 -0.287 0.000 1.046 336 R CA -0.408 55.565 56.100 -0.212 0.000 0.914 336 R CB 1.642 31.891 30.300 -0.085 0.000 1.191 336 R HN 0.729 nan 8.270 nan 0.000 0.435 337 F N 2.576 122.612 119.950 0.144 0.000 2.436 337 F HA 0.586 5.115 4.527 0.002 0.000 0.340 337 F C 0.426 176.407 175.800 0.301 0.000 1.113 337 F CA -0.150 57.971 58.000 0.201 0.000 1.022 337 F CB 2.196 41.254 39.000 0.096 0.000 1.128 337 F HN 0.634 nan 8.300 nan 0.000 0.466 338 S N 0.502 116.435 115.700 0.388 0.000 2.705 338 S HA 0.623 5.095 4.470 0.002 0.000 0.280 338 S C -0.909 173.653 174.600 -0.063 0.000 1.174 338 S CA -1.331 56.855 58.200 -0.025 0.000 0.823 338 S CB 1.812 64.954 63.200 -0.097 0.000 1.162 338 S HN 0.623 nan 8.310 nan 0.000 0.487 339 K N 0.260 120.454 120.400 -0.344 0.000 3.162 339 K HA -0.119 4.202 4.320 0.002 0.000 0.268 339 K C -1.146 175.478 176.600 0.040 0.000 1.062 339 K CA 0.268 56.473 56.287 -0.137 0.000 0.769 339 K CB -2.023 30.485 32.500 0.012 0.000 1.274 339 K HN 0.441 nan 8.250 nan 0.000 0.478 340 F N 0.976 120.954 119.950 0.047 0.000 2.563 340 F HA 0.162 4.691 4.527 0.002 0.000 0.363 340 F C 1.776 177.594 175.800 0.031 0.000 1.123 340 F CA -1.039 56.980 58.000 0.032 0.000 1.307 340 F CB 0.032 39.040 39.000 0.015 0.000 1.115 340 F HN 0.001 nan 8.300 nan 0.000 0.592 341 I N 1.445 122.152 120.570 0.229 0.000 3.112 341 I HA 0.435 4.607 4.170 0.002 0.000 0.284 341 I C 0.504 176.690 176.117 0.116 0.000 1.227 341 I CA 0.660 62.042 61.300 0.136 0.000 1.369 341 I CB 0.354 38.417 38.000 0.104 0.000 1.376 341 I HN 0.811 nan 8.210 nan 0.000 0.608 342 E N 0.000 120.250 120.200 0.083 0.000 2.725 342 E HA 0.000 4.351 4.350 0.002 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440