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 3m9o_1_B 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 I 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 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.327 55.300 0.046 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 I N 4.719 125.344 120.570 0.093 0.000 2.410 2 I HA 0.502 4.674 4.170 0.003 0.000 0.286 2 I C -0.894 175.337 176.117 0.190 0.000 1.009 2 I CA -0.959 60.443 61.300 0.168 0.000 1.111 2 I CB 1.871 39.943 38.000 0.120 0.000 1.262 2 I HN 0.368 nan 8.210 nan 0.000 0.443 3 V N 7.240 127.294 119.914 0.234 0.000 2.483 3 V HA 0.423 4.545 4.120 0.003 0.000 0.295 3 V C -0.230 176.013 176.094 0.248 0.000 1.035 3 V CA -0.637 61.807 62.300 0.240 0.000 0.896 3 V CB 2.267 34.251 31.823 0.268 0.000 0.986 3 V HN 0.505 nan 8.190 nan 0.000 0.447 4 L N 5.360 126.720 121.223 0.229 0.000 2.319 4 L HA 0.619 4.960 4.340 0.003 0.000 0.281 4 L C -1.225 175.771 176.870 0.209 0.000 1.005 4 L CA -0.449 54.499 54.840 0.181 0.000 0.828 4 L CB 1.171 43.291 42.059 0.102 0.000 1.227 4 L HN 0.647 nan 8.230 nan 0.000 0.415 5 F N 5.824 125.770 119.950 -0.005 0.000 2.436 5 F HA 0.671 5.200 4.527 0.003 0.000 0.340 5 F C -1.000 174.708 175.800 -0.153 0.000 1.113 5 F CA -0.577 57.327 58.000 -0.160 0.000 1.022 5 F CB 1.537 40.412 39.000 -0.208 0.000 1.128 5 F HN 0.094 nan 8.300 nan 0.000 0.466 6 V N 5.316 124.745 119.914 -0.809 0.000 2.495 6 V HA 0.371 4.493 4.120 0.003 0.000 0.298 6 V C -1.138 174.324 176.094 -1.053 0.000 1.031 6 V CA -0.696 61.219 62.300 -0.641 0.000 0.871 6 V CB 1.631 33.296 31.823 -0.262 0.000 0.988 6 V HN 0.702 nan 8.190 nan 0.000 0.432 7 D N 3.932 123.920 120.400 -0.688 0.000 2.575 7 D HA 0.343 4.985 4.640 0.003 0.000 0.250 7 D C -0.784 175.417 176.300 -0.166 0.000 1.279 7 D CA -0.437 53.201 54.000 -0.603 0.000 0.925 7 D CB 1.110 41.642 40.800 -0.447 0.000 1.261 7 D HN 0.143 nan 8.370 nan 0.000 0.567 8 F N 1.723 121.479 119.950 -0.324 0.000 2.572 8 F HA 0.163 4.691 4.527 0.002 0.000 0.370 8 F C 1.351 177.100 175.800 -0.085 0.000 1.103 8 F CA -0.560 57.299 58.000 -0.235 0.000 1.286 8 F CB 0.076 38.825 39.000 -0.419 0.000 1.105 8 F HN 0.148 nan 8.300 nan 0.000 0.583 9 D N 2.766 123.255 120.400 0.149 0.000 2.382 9 D HA 0.010 4.652 4.640 0.003 0.000 0.245 9 D C 0.491 176.855 176.300 0.106 0.000 1.120 9 D CA 0.014 54.136 54.000 0.203 0.000 0.890 9 D CB 0.242 41.203 40.800 0.268 0.000 1.201 9 D HN 0.610 nan 8.370 nan 0.000 0.433 10 Y N 0.200 120.588 120.300 0.148 0.000 2.909 10 Y HA -0.342 4.209 4.550 0.002 0.000 0.221 10 Y C 0.843 176.794 175.900 0.086 0.000 1.093 10 Y CA -0.396 57.721 58.100 0.028 0.000 1.007 10 Y CB -2.555 35.897 38.460 -0.014 0.000 1.142 10 Y HN 0.294 nan 8.280 nan 0.000 0.545 11 F N 1.080 120.992 119.950 -0.063 0.000 2.037 11 F HA -0.373 4.157 4.527 0.006 0.000 0.296 11 F C 2.227 177.997 175.800 -0.049 0.000 1.132 11 F CA 2.353 60.326 58.000 -0.045 0.000 1.211 11 F CB -0.932 38.118 39.000 0.083 0.000 0.951 11 F HN 0.330 nan 8.300 nan 0.000 0.503 12 Y N 0.086 120.071 120.300 -0.524 0.000 2.128 12 Y HA -0.156 4.394 4.550 0.001 0.000 0.284 12 Y C 2.653 178.167 175.900 -0.643 0.000 1.154 12 Y CA 0.950 58.414 58.100 -1.059 0.000 1.149 12 Y CB -1.775 36.179 38.460 -0.842 0.000 0.976 12 Y HN 0.186 nan 8.280 nan 0.000 0.505 13 A N -0.344 122.428 122.820 -0.080 0.000 1.898 13 A HA -0.235 4.087 4.320 0.003 0.000 0.216 13 A C 2.298 179.932 177.584 0.083 0.000 1.181 13 A CA 1.663 53.733 52.037 0.055 0.000 0.620 13 A CB -0.819 18.287 19.000 0.177 0.000 0.819 13 A HN 0.528 nan 8.150 nan 0.000 0.442 14 Q N -0.177 119.598 119.800 -0.043 0.000 2.119 14 Q HA -0.113 4.229 4.340 0.003 0.000 0.201 14 Q C 1.857 177.750 176.000 -0.179 0.000 0.972 14 Q CA 1.751 57.388 55.803 -0.277 0.000 0.847 14 Q CB -0.183 27.983 28.738 -0.952 0.000 0.903 14 Q HN 0.397 nan 8.270 nan 0.000 0.433 15 V N 1.483 121.238 119.914 -0.265 0.000 2.343 15 V HA -0.224 3.898 4.120 0.003 0.000 0.247 15 V C 2.207 178.273 176.094 -0.046 0.000 1.051 15 V CA 1.868 64.056 62.300 -0.186 0.000 1.036 15 V CB -0.499 31.161 31.823 -0.271 0.000 0.654 15 V HN 0.377 nan 8.190 nan 0.000 0.451 16 E N 0.115 120.305 120.200 -0.017 0.000 2.110 16 E HA -0.215 4.137 4.350 0.003 0.000 0.193 16 E C 2.186 178.809 176.600 0.038 0.000 0.988 16 E CA 1.169 57.598 56.400 0.049 0.000 0.804 16 E CB -0.162 29.579 29.700 0.069 0.000 0.745 16 E HN 0.718 nan 8.360 nan 0.000 0.458 17 E N 0.323 120.547 120.200 0.041 0.000 2.107 17 E HA -0.088 4.264 4.350 0.003 0.000 0.191 17 E C 2.201 178.820 176.600 0.032 0.000 0.982 17 E CA 0.694 57.128 56.400 0.057 0.000 0.809 17 E CB 0.108 29.876 29.700 0.113 0.000 0.756 17 E HN 0.022 nan 8.360 nan 0.000 0.459 18 V N 1.057 120.975 119.914 0.007 0.000 2.427 18 V HA -0.204 3.918 4.120 0.003 0.000 0.248 18 V C 1.999 178.096 176.094 0.005 0.000 1.051 18 V CA 1.209 63.508 62.300 -0.001 0.000 1.048 18 V CB -0.181 31.629 31.823 -0.022 0.000 0.666 18 V HN 0.192 nan 8.190 nan 0.000 0.456 19 L N 0.097 121.325 121.223 0.009 0.000 2.395 19 L HA 0.138 4.480 4.340 0.003 0.000 0.218 19 L C 0.985 177.865 176.870 0.016 0.000 1.130 19 L CA 1.215 56.061 54.840 0.011 0.000 0.826 19 L CB -0.409 41.658 42.059 0.014 0.000 0.941 19 L HN 0.382 nan 8.230 nan 0.000 0.451 20 N N -1.272 117.441 118.700 0.022 0.000 2.710 20 N HA 0.201 4.943 4.740 0.003 0.000 0.244 20 N C -2.228 173.299 175.510 0.028 0.000 1.321 20 N CA -1.501 51.564 53.050 0.024 0.000 0.758 20 N CB 1.145 39.649 38.487 0.028 0.000 1.284 20 N HN -0.212 nan 8.380 nan 0.000 0.530 21 P HA -0.146 nan 4.420 nan 0.000 0.220 21 P C 1.209 178.526 177.300 0.029 0.000 1.144 21 P CA 1.252 64.368 63.100 0.027 0.000 0.800 21 P CB 0.237 31.949 31.700 0.021 0.000 0.772 22 S N -1.329 114.387 115.700 0.026 0.000 2.474 22 S HA -0.081 4.391 4.470 0.003 0.000 0.235 22 S C 1.772 176.389 174.600 0.028 0.000 0.997 22 S CA 0.775 58.990 58.200 0.025 0.000 0.949 22 S CB -1.427 61.786 63.200 0.022 0.000 0.766 22 S HN 0.133 nan 8.310 nan 0.000 0.517 23 L N 0.325 121.567 121.223 0.033 0.000 2.291 23 L HA 0.116 4.457 4.340 0.003 0.000 0.214 23 L C 1.017 177.911 176.870 0.040 0.000 1.120 23 L CA 0.509 55.370 54.840 0.035 0.000 0.799 23 L CB -0.362 41.722 42.059 0.041 0.000 0.925 23 L HN 0.213 nan 8.230 nan 0.000 0.446 24 K N 0.473 120.902 120.400 0.047 0.000 2.484 24 K HA 0.103 4.425 4.320 0.003 0.000 0.280 24 K C 1.096 177.717 176.600 0.035 0.000 1.013 24 K CA 0.771 57.090 56.287 0.053 0.000 1.029 24 K CB 0.309 32.843 32.500 0.056 0.000 0.902 24 K HN 0.270 nan 8.250 nan 0.000 0.481 25 G N 2.438 111.255 108.800 0.028 0.000 2.195 25 G HA2 -0.281 3.681 3.960 0.003 0.000 0.246 25 G HA3 -0.281 3.681 3.960 0.003 0.000 0.246 25 G C -0.183 174.727 174.900 0.015 0.000 0.984 25 G CA 0.047 45.156 45.100 0.016 0.000 0.633 25 G HN 0.531 nan 8.290 nan 0.000 0.525 26 K N 1.520 121.929 120.400 0.015 0.000 2.118 26 K HA 0.533 4.854 4.320 0.003 0.000 0.254 26 K C -2.589 174.008 176.600 -0.005 0.000 0.961 26 K CA -1.992 54.301 56.287 0.012 0.000 0.876 26 K CB 2.153 34.659 32.500 0.010 0.000 1.077 26 K HN 0.021 nan 8.250 nan 0.000 0.440 27 P HA 0.075 nan 4.420 nan 0.000 0.276 27 P C -0.768 176.477 177.300 -0.092 0.000 1.253 27 P CA -0.223 62.858 63.100 -0.032 0.000 0.766 27 P CB 0.771 32.477 31.700 0.010 0.000 0.845 28 V N 5.069 124.924 119.914 -0.098 0.000 2.495 28 V HA 0.335 4.457 4.120 0.003 0.000 0.298 28 V C 0.216 176.218 176.094 -0.153 0.000 1.031 28 V CA -0.699 61.533 62.300 -0.113 0.000 0.871 28 V CB 2.309 34.115 31.823 -0.028 0.000 0.988 28 V HN 0.268 nan 8.190 nan 0.000 0.432 29 V N 5.258 125.027 119.914 -0.241 0.000 2.444 29 V HA 0.436 4.558 4.120 0.003 0.000 0.294 29 V C -0.262 175.789 176.094 -0.073 0.000 1.022 29 V CA -0.686 61.491 62.300 -0.206 0.000 0.850 29 V CB 1.985 33.569 31.823 -0.399 0.000 0.992 29 V HN 0.592 nan 8.190 nan 0.000 0.426 30 V N 4.024 123.933 119.914 -0.007 0.000 2.383 30 V HA 0.323 4.445 4.120 0.003 0.000 0.275 30 V C 0.181 176.290 176.094 0.025 0.000 1.036 30 V CA -0.255 62.083 62.300 0.062 0.000 0.889 30 V CB 1.144 33.041 31.823 0.123 0.000 0.985 30 V HN 0.996 nan 8.190 nan 0.000 0.459 31 C N 4.559 123.836 119.300 -0.038 0.000 2.365 31 C HA 0.659 5.121 4.460 0.003 0.000 0.349 31 C C 0.404 175.234 174.990 -0.267 0.000 1.191 31 C CA -0.675 58.159 59.018 -0.306 0.000 2.114 31 C CB 1.467 28.682 27.740 -0.874 0.000 2.367 31 C HN 0.621 nan 8.230 nan 0.000 0.530 32 V N 3.005 122.740 119.914 -0.298 0.000 2.276 32 V HA 0.259 4.381 4.120 0.003 0.000 0.268 32 V C -0.666 175.320 176.094 -0.180 0.000 1.032 32 V CA -0.145 62.084 62.300 -0.119 0.000 0.810 32 V CB -0.398 31.408 31.823 -0.027 0.000 1.060 32 V HN 0.675 nan 8.190 nan 0.000 0.446 33 F N 2.716 122.671 119.950 0.008 0.000 2.472 33 F HA 0.176 4.701 4.527 -0.002 0.000 0.364 33 F C 1.809 177.577 175.800 -0.052 0.000 1.090 33 F CA 0.152 58.129 58.000 -0.037 0.000 1.188 33 F CB 1.443 40.428 39.000 -0.026 0.000 1.105 33 F HN 0.550 nan 8.300 nan 0.000 0.536 34 S N 1.447 117.182 115.700 0.058 0.000 2.527 34 S HA 0.162 4.634 4.470 0.003 0.000 0.222 34 S C 1.817 176.421 174.600 0.007 0.000 0.985 34 S CA 0.272 58.473 58.200 0.001 0.000 0.921 34 S CB -0.371 62.785 63.200 -0.074 0.000 0.772 34 S HN 1.194 nan 8.310 nan 0.000 0.529 35 G N 1.742 110.550 108.800 0.013 0.000 2.189 35 G HA2 -0.383 3.579 3.960 0.003 0.000 0.267 35 G HA3 -0.383 3.579 3.960 0.003 0.000 0.267 35 G C 0.857 175.756 174.900 -0.002 0.000 0.975 35 G CA 0.595 45.700 45.100 0.009 0.000 0.644 35 G HN 0.566 nan 8.290 nan 0.000 0.537 36 R N -0.417 120.045 120.500 -0.064 0.000 2.073 36 R HA 0.340 4.682 4.340 0.003 0.000 0.229 36 R C 1.263 177.635 176.300 0.120 0.000 1.120 36 R CA 1.848 57.950 56.100 0.004 0.000 0.967 36 R CB -0.069 30.218 30.300 -0.022 0.000 0.862 36 R HN 0.831 nan 8.270 nan 0.000 0.436 37 F N -2.255 117.722 119.950 0.045 0.000 3.016 37 F HA 0.406 4.928 4.527 -0.010 0.000 0.324 37 F C -1.163 174.659 175.800 0.037 0.000 1.196 37 F CA -1.675 56.344 58.000 0.032 0.000 0.929 37 F CB 0.471 39.485 39.000 0.023 0.000 1.440 37 F HN -0.333 nan 8.300 nan 0.000 0.505 38 E N 1.283 121.717 120.200 0.389 0.000 2.292 38 E HA 0.175 4.527 4.350 0.003 0.000 0.265 38 E C -0.484 176.265 176.600 0.248 0.000 1.093 38 E CA 0.941 57.472 56.400 0.219 0.000 0.922 38 E CB -0.564 29.237 29.700 0.168 0.000 1.001 38 E HN 0.621 nan 8.360 nan 0.000 0.444 39 D N 1.882 122.357 120.400 0.126 0.000 3.077 39 D HA -0.184 4.458 4.640 0.003 0.000 0.212 39 D C -0.658 175.640 176.300 -0.004 0.000 1.125 39 D CA 1.257 55.373 54.000 0.193 0.000 0.970 39 D CB -1.772 39.122 40.800 0.156 0.000 1.110 39 D HN 0.504 nan 8.370 nan 0.000 0.419 40 S N -0.400 115.035 115.700 -0.442 0.000 2.576 40 S HA 0.599 5.071 4.470 0.003 0.000 0.276 40 S C 0.860 175.278 174.600 -0.303 0.000 1.339 40 S CA 0.605 58.282 58.200 -0.871 0.000 1.039 40 S CB 2.398 64.477 63.200 -1.869 0.000 0.902 40 S HN 0.996 nan 8.310 nan 0.000 0.516 41 G N 0.521 109.185 108.800 -0.226 0.000 2.334 41 G HA2 0.532 4.494 3.960 0.003 0.000 0.315 41 G HA3 0.532 4.494 3.960 0.003 0.000 0.315 41 G C -0.857 173.967 174.900 -0.126 0.000 1.284 41 G CA -0.324 44.686 45.100 -0.149 0.000 0.985 41 G HN 1.710 nan 8.290 nan 0.000 0.504 42 A N -1.445 121.299 122.820 -0.126 0.000 2.479 42 A HA 0.891 5.213 4.320 0.003 0.000 0.296 42 A C -0.303 177.219 177.584 -0.104 0.000 1.121 42 A CA -0.223 51.761 52.037 -0.087 0.000 0.743 42 A CB 1.727 20.699 19.000 -0.046 0.000 1.323 42 A HN 1.872 nan 8.150 nan 0.000 0.415 43 V N 1.584 121.462 119.914 -0.061 0.000 2.508 43 V HA 0.365 4.487 4.120 0.003 0.000 0.281 43 V C 1.423 177.496 176.094 -0.035 0.000 1.041 43 V CA 0.728 63.001 62.300 -0.045 0.000 1.016 43 V CB 0.704 32.517 31.823 -0.016 0.000 0.984 43 V HN 1.172 nan 8.190 nan 0.000 0.478 44 A N 4.193 127.005 122.820 -0.012 0.000 1.898 44 A HA 0.235 4.556 4.320 0.003 0.000 0.214 44 A C 1.094 178.627 177.584 -0.084 0.000 1.183 44 A CA 1.514 53.554 52.037 0.006 0.000 0.622 44 A CB 0.180 19.279 19.000 0.165 0.000 0.824 44 A HN 0.775 nan 8.150 nan 0.000 0.444 45 T N -3.654 110.859 114.554 -0.068 0.000 2.686 45 T HA 0.545 4.897 4.350 0.003 0.000 0.308 45 T C -1.880 172.772 174.700 -0.079 0.000 1.667 45 T CA 0.169 62.201 62.100 -0.112 0.000 0.987 45 T CB 1.101 69.854 68.868 -0.192 0.000 1.652 45 T HN 1.310 nan 8.240 nan 0.000 0.496 46 A N 2.057 124.812 122.820 -0.107 0.000 2.606 46 A HA 0.773 5.094 4.320 0.003 0.000 0.293 46 A C -0.827 176.662 177.584 -0.159 0.000 1.082 46 A CA -0.833 51.139 52.037 -0.109 0.000 0.685 46 A CB 1.314 20.247 19.000 -0.111 0.000 1.284 46 A HN 1.006 nan 8.150 nan 0.000 0.408 47 N N -0.129 118.478 118.700 -0.154 0.000 2.424 47 N HA 0.222 4.964 4.740 0.003 0.000 0.257 47 N C 0.272 175.584 175.510 -0.330 0.000 1.250 47 N CA -0.076 52.775 53.050 -0.330 0.000 0.946 47 N CB -0.120 38.160 38.487 -0.345 0.000 1.175 47 N HN 0.596 nan 8.380 nan 0.000 0.477 48 Y N -0.839 119.225 120.300 -0.393 0.000 2.315 48 Y HA -0.124 4.428 4.550 0.004 0.000 0.288 48 Y C 2.016 177.789 175.900 -0.212 0.000 1.154 48 Y CA 1.121 59.068 58.100 -0.255 0.000 1.229 48 Y CB -0.089 38.219 38.460 -0.254 0.000 0.980 48 Y HN 0.531 nan 8.280 nan 0.000 0.540 49 E N -0.071 120.092 120.200 -0.061 0.000 2.160 49 E HA -0.201 4.151 4.350 0.003 0.000 0.195 49 E C 2.219 178.831 176.600 0.021 0.000 0.991 49 E CA 1.157 57.535 56.400 -0.037 0.000 0.810 49 E CB -0.225 29.463 29.700 -0.020 0.000 0.742 49 E HN 0.513 nan 8.360 nan 0.000 0.466 50 A N 0.414 123.228 122.820 -0.010 0.000 1.956 50 A HA 0.024 4.346 4.320 0.003 0.000 0.212 50 A C 2.078 179.680 177.584 0.030 0.000 1.188 50 A CA 0.233 52.301 52.037 0.051 0.000 0.675 50 A CB -0.033 18.944 19.000 -0.038 0.000 0.845 50 A HN 0.018 nan 8.150 nan 0.000 0.455 51 R N 0.780 121.234 120.500 -0.076 0.000 2.120 51 R HA -0.134 4.208 4.340 0.003 0.000 0.234 51 R C 2.035 178.285 176.300 -0.083 0.000 1.123 51 R CA 1.483 57.524 56.100 -0.098 0.000 0.975 51 R CB -0.386 29.779 30.300 -0.224 0.000 0.866 51 R HN 0.735 nan 8.270 nan 0.000 0.446 52 K N -0.116 120.192 120.400 -0.153 0.000 2.360 52 K HA -0.118 4.204 4.320 0.003 0.000 0.201 52 K C 0.735 177.113 176.600 -0.370 0.000 1.046 52 K CA 1.294 57.413 56.287 -0.280 0.000 0.945 52 K CB -0.054 32.186 32.500 -0.434 0.000 0.750 52 K HN 0.092 nan 8.250 nan 0.000 0.464 53 F N 0.514 120.462 119.950 -0.004 0.000 2.664 53 F HA 0.315 4.846 4.527 0.007 0.000 0.303 53 F C 1.422 177.222 175.800 -0.000 0.000 1.092 53 F CA 0.117 58.117 58.000 0.000 0.000 1.305 53 F CB 0.926 39.927 39.000 0.002 0.000 1.054 53 F HN 0.339 nan 8.300 nan 0.000 0.565 54 G N -0.012 108.856 108.800 0.114 0.000 2.175 54 G HA2 -0.236 3.726 3.960 0.003 0.000 0.244 54 G HA3 -0.236 3.726 3.960 0.003 0.000 0.244 54 G C -0.036 174.898 174.900 0.057 0.000 0.982 54 G CA -0.000 45.143 45.100 0.072 0.000 0.641 54 G HN 0.085 nan 8.290 nan 0.000 0.527 55 V N 2.620 122.574 119.914 0.067 0.000 2.372 55 V HA 0.548 4.670 4.120 0.003 0.000 0.261 55 V C 0.619 176.706 176.094 -0.012 0.000 1.055 55 V CA 0.867 63.193 62.300 0.044 0.000 0.930 55 V CB 0.632 32.493 31.823 0.063 0.000 1.031 55 V HN 0.721 nan 8.190 nan 0.000 0.479 56 K N 3.864 124.253 120.400 -0.019 0.000 2.469 56 K HA 0.892 5.214 4.320 0.003 0.000 0.268 56 K C -0.369 176.202 176.600 -0.047 0.000 1.027 56 K CA -0.912 55.343 56.287 -0.054 0.000 0.893 56 K CB 1.832 34.297 32.500 -0.059 0.000 1.460 56 K HN 0.443 nan 8.250 nan 0.000 0.449 57 A N 0.141 122.920 122.820 -0.068 0.000 2.566 57 A HA 0.374 4.696 4.320 0.003 0.000 0.245 57 A C 1.241 178.800 177.584 -0.042 0.000 1.056 57 A CA 1.265 53.264 52.037 -0.063 0.000 0.757 57 A CB -1.460 17.489 19.000 -0.086 0.000 0.979 57 A HN 1.456 nan 8.150 nan 0.000 0.508 58 G N 1.413 110.193 108.800 -0.033 0.000 2.258 58 G HA2 -0.230 3.732 3.960 0.003 0.000 0.233 58 G HA3 -0.230 3.732 3.960 0.003 0.000 0.233 58 G C 0.441 175.333 174.900 -0.014 0.000 1.006 58 G CA 0.218 45.304 45.100 -0.023 0.000 0.620 58 G HN 1.963 nan 8.290 nan 0.000 0.511 59 I N -0.011 120.553 120.570 -0.009 0.000 2.720 59 I HA 0.649 4.821 4.170 0.003 0.000 0.287 59 I C -2.222 173.896 176.117 0.002 0.000 1.090 59 I CA -2.316 58.986 61.300 0.003 0.000 1.384 59 I CB 0.844 38.853 38.000 0.015 0.000 1.420 59 I HN -0.100 nan 8.210 nan 0.000 0.575 60 P HA 0.169 nan 4.420 nan 0.000 0.268 60 P C 0.618 177.924 177.300 0.011 0.000 1.204 60 P CA 0.100 63.207 63.100 0.012 0.000 0.768 60 P CB 0.674 32.398 31.700 0.039 0.000 0.842 61 I N 2.477 123.035 120.570 -0.021 0.000 2.264 61 I HA -0.249 3.923 4.170 0.003 0.000 0.248 61 I C 2.083 178.190 176.117 -0.016 0.000 1.111 61 I CA 1.397 62.679 61.300 -0.030 0.000 1.382 61 I CB -0.372 37.562 38.000 -0.110 0.000 1.060 61 I HN 0.196 nan 8.210 nan 0.000 0.418 62 V N 0.621 120.549 119.914 0.024 0.000 2.392 62 V HA -0.242 3.880 4.120 0.003 0.000 0.249 62 V C 2.491 178.600 176.094 0.026 0.000 1.059 62 V CA 1.719 64.041 62.300 0.037 0.000 1.051 62 V CB -0.590 31.297 31.823 0.107 0.000 0.658 62 V HN 0.414 nan 8.190 nan 0.000 0.455 63 E N 0.297 120.519 120.200 0.037 0.000 2.106 63 E HA -0.117 4.235 4.350 0.003 0.000 0.192 63 E C 2.372 179.003 176.600 0.052 0.000 0.984 63 E CA 1.389 57.813 56.400 0.039 0.000 0.806 63 E CB -0.611 29.112 29.700 0.038 0.000 0.750 63 E HN 0.570 nan 8.360 nan 0.000 0.458 64 A N 1.862 124.726 122.820 0.074 0.000 1.883 64 A HA -0.208 4.114 4.320 0.003 0.000 0.217 64 A C 2.070 179.756 177.584 0.169 0.000 1.186 64 A CA 1.676 53.800 52.037 0.146 0.000 0.624 64 A CB -0.394 18.751 19.000 0.241 0.000 0.822 64 A HN 0.127 nan 8.150 nan 0.000 0.444 65 K N -0.339 120.090 120.400 0.050 0.000 2.283 65 K HA -0.092 4.230 4.320 0.003 0.000 0.202 65 K C 1.909 178.521 176.600 0.019 0.000 1.048 65 K CA 1.303 57.576 56.287 -0.024 0.000 0.948 65 K CB -0.100 32.266 32.500 -0.224 0.000 0.742 65 K HN 0.441 nan 8.250 nan 0.000 0.458 66 K N 0.537 120.950 120.400 0.021 0.000 2.155 66 K HA -0.015 4.307 4.320 0.003 0.000 0.203 66 K C 1.974 178.583 176.600 0.015 0.000 1.052 66 K CA 0.900 57.195 56.287 0.014 0.000 0.948 66 K CB 0.071 32.580 32.500 0.014 0.000 0.728 66 K HN 0.099 nan 8.250 nan 0.000 0.448 67 I N 0.450 121.040 120.570 0.034 0.000 2.277 67 I HA -0.135 4.037 4.170 0.003 0.000 0.243 67 I C 0.761 176.864 176.117 -0.023 0.000 1.094 67 I CA 0.931 62.237 61.300 0.011 0.000 1.393 67 I CB 0.263 38.293 38.000 0.049 0.000 1.078 67 I HN 0.000 nan 8.210 nan 0.000 0.417 68 L N 2.255 123.509 121.223 0.052 0.000 2.488 68 L HA 0.264 4.606 4.340 0.003 0.000 0.250 68 L C -1.749 175.220 176.870 0.165 0.000 1.280 68 L CA -1.101 53.769 54.840 0.050 0.000 0.929 68 L CB 1.183 43.276 42.059 0.057 0.000 1.200 68 L HN -0.088 nan 8.230 nan 0.000 0.495 69 P HA -0.092 nan 4.420 nan 0.000 0.223 69 P C 0.404 177.800 177.300 0.160 0.000 1.151 69 P CA 1.061 64.228 63.100 0.111 0.000 0.787 69 P CB 0.367 32.090 31.700 0.038 0.000 0.788 70 N N -0.420 118.353 118.700 0.122 0.000 2.235 70 N HA 0.172 4.914 4.740 0.003 0.000 0.209 70 N C 0.792 176.365 175.510 0.105 0.000 1.122 70 N CA -0.071 53.044 53.050 0.107 0.000 0.845 70 N CB 0.325 38.842 38.487 0.050 0.000 1.004 70 N HN 0.119 nan 8.380 nan 0.000 0.499 71 A N 0.402 123.295 122.820 0.121 0.000 2.327 71 A HA 0.362 4.684 4.320 0.003 0.000 0.255 71 A C 0.380 177.911 177.584 -0.088 0.000 1.099 71 A CA -0.215 51.786 52.037 -0.059 0.000 0.801 71 A CB 0.486 19.336 19.000 -0.250 0.000 1.062 71 A HN -0.003 nan 8.150 nan 0.000 0.496 72 V N 0.949 120.760 119.914 -0.171 0.000 2.385 72 V HA 0.217 4.339 4.120 0.003 0.000 0.269 72 V C -1.034 174.918 176.094 -0.236 0.000 1.043 72 V CA 0.147 62.398 62.300 -0.081 0.000 0.906 72 V CB -0.274 31.531 31.823 -0.029 0.000 0.995 72 V HN 0.619 nan 8.190 nan 0.000 0.467 73 Y N 5.671 126.024 120.300 0.090 0.000 2.353 73 Y HA 0.640 5.203 4.550 0.021 0.000 0.340 73 Y C 0.088 176.085 175.900 0.161 0.000 0.972 73 Y CA -0.470 57.702 58.100 0.120 0.000 1.157 73 Y CB 1.258 39.815 38.460 0.161 0.000 1.157 73 Y HN 0.440 nan 8.280 nan 0.000 0.495 74 L N 6.490 127.848 121.223 0.225 0.000 2.362 74 L HA 0.580 4.922 4.340 0.003 0.000 0.271 74 L C -2.483 174.551 176.870 0.273 0.000 1.002 74 L CA -2.367 52.608 54.840 0.225 0.000 0.818 74 L CB 2.428 44.573 42.059 0.144 0.000 1.298 74 L HN 0.373 nan 8.230 nan 0.000 0.420 75 P HA 0.098 nan 4.420 nan 0.000 0.279 75 P C -0.626 176.796 177.300 0.203 0.000 1.239 75 P CA -0.586 62.724 63.100 0.351 0.000 0.789 75 P CB 1.234 33.149 31.700 0.359 0.000 0.933 76 M N 4.087 123.793 119.600 0.177 0.000 2.250 76 M HA 0.020 4.502 4.480 0.003 0.000 0.337 76 M C 0.134 176.431 176.300 -0.005 0.000 1.161 76 M CA 0.862 56.270 55.300 0.180 0.000 1.088 76 M CB 0.123 32.839 32.600 0.194 0.000 1.639 76 M HN 0.284 nan 8.290 nan 0.000 0.447 77 R N 4.092 124.409 120.500 -0.305 0.000 2.681 77 R HA 0.157 4.498 4.340 0.003 0.000 0.277 77 R C 0.509 176.180 176.300 -1.049 0.000 1.563 77 R CA -0.313 55.461 56.100 -0.542 0.000 1.673 77 R CB 0.563 30.573 30.300 -0.483 0.000 1.258 77 R HN 0.830 nan 8.270 nan 0.000 0.650 78 K N 1.312 121.362 120.400 -0.583 0.000 2.034 78 K HA -0.261 4.061 4.320 0.003 0.000 0.214 78 K C 0.934 177.324 176.600 -0.349 0.000 1.051 78 K CA 2.199 58.238 56.287 -0.414 0.000 0.931 78 K CB 0.350 32.800 32.500 -0.084 0.000 0.715 78 K HN 0.254 nan 8.250 nan 0.000 0.446 79 E N 0.120 120.177 120.200 -0.237 0.000 2.130 79 E HA -0.191 4.161 4.350 0.003 0.000 0.196 79 E C 1.917 178.417 176.600 -0.166 0.000 0.998 79 E CA 1.393 57.716 56.400 -0.128 0.000 0.806 79 E CB -0.535 29.127 29.700 -0.065 0.000 0.738 79 E HN 0.121 nan 8.360 nan 0.000 0.459 80 V N 0.439 120.154 119.914 -0.332 0.000 2.307 80 V HA -0.246 3.875 4.120 0.003 0.000 0.245 80 V C 1.897 177.885 176.094 -0.178 0.000 1.045 80 V CA 1.703 63.842 62.300 -0.269 0.000 1.024 80 V CB -0.698 30.913 31.823 -0.353 0.000 0.651 80 V HN 0.197 nan 8.190 nan 0.000 0.449 81 Y N 0.535 120.729 120.300 -0.177 0.000 2.181 81 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 81 Y C 2.624 178.595 175.900 0.119 0.000 1.146 81 Y CA 1.382 59.367 58.100 -0.193 0.000 1.164 81 Y CB -1.218 36.965 38.460 -0.461 0.000 0.982 81 Y HN 0.282 nan 8.280 nan 0.000 0.515 82 Q N 0.675 120.586 119.800 0.185 0.000 2.084 82 Q HA -0.183 4.159 4.340 0.003 0.000 0.202 82 Q C 1.971 178.072 176.000 0.169 0.000 0.978 82 Q CA 1.876 57.802 55.803 0.206 0.000 0.844 82 Q CB -0.297 28.513 28.738 0.119 0.000 0.898 82 Q HN 0.581 nan 8.270 nan 0.000 0.426 83 Q N -0.917 118.943 119.800 0.100 0.000 2.079 83 Q HA -0.096 4.246 4.340 0.003 0.000 0.200 83 Q C 2.133 178.202 176.000 0.114 0.000 0.974 83 Q CA 1.592 57.444 55.803 0.080 0.000 0.840 83 Q CB 0.004 28.763 28.738 0.035 0.000 0.898 83 Q HN 0.275 nan 8.270 nan 0.000 0.430 84 V N 0.643 120.649 119.914 0.154 0.000 2.358 84 V HA -0.254 3.868 4.120 0.003 0.000 0.246 84 V C 2.432 178.681 176.094 0.257 0.000 1.047 84 V CA 1.918 64.327 62.300 0.182 0.000 1.035 84 V CB -0.611 31.331 31.823 0.198 0.000 0.658 84 V HN 0.374 nan 8.190 nan 0.000 0.452 85 S N -0.209 115.751 115.700 0.434 0.000 2.359 85 S HA -0.230 4.242 4.470 0.003 0.000 0.224 85 S C 2.230 176.966 174.600 0.225 0.000 1.035 85 S CA 2.199 60.638 58.200 0.399 0.000 1.018 85 S CB -0.360 63.093 63.200 0.423 0.000 0.876 85 S HN 0.606 nan 8.310 nan 0.000 0.448 86 S N 1.388 117.192 115.700 0.173 0.000 2.370 86 S HA -0.056 4.416 4.470 0.003 0.000 0.226 86 S C 1.986 176.637 174.600 0.084 0.000 1.033 86 S CA 1.151 59.417 58.200 0.110 0.000 1.011 86 S CB -0.347 62.903 63.200 0.083 0.000 0.852 86 S HN 0.551 nan 8.310 nan 0.000 0.457 87 R N 0.497 121.041 120.500 0.074 0.000 2.092 87 R HA 0.061 4.403 4.340 0.003 0.000 0.231 87 R C 2.191 178.509 176.300 0.030 0.000 1.119 87 R CA 1.164 57.290 56.100 0.043 0.000 0.970 87 R CB -0.483 29.835 30.300 0.031 0.000 0.864 87 R HN 0.416 nan 8.270 nan 0.000 0.440 88 I N 0.540 121.121 120.570 0.018 0.000 2.252 88 I HA -0.254 3.918 4.170 0.003 0.000 0.245 88 I C 2.262 178.415 176.117 0.060 0.000 1.102 88 I CA 0.944 62.222 61.300 -0.037 0.000 1.385 88 I CB -0.195 37.647 38.000 -0.263 0.000 1.064 88 I HN 0.109 nan 8.210 nan 0.000 0.414 89 M N 0.379 120.051 119.600 0.120 0.000 2.149 89 M HA -0.187 4.295 4.480 0.003 0.000 0.261 89 M C 1.909 178.259 176.300 0.082 0.000 1.064 89 M CA 1.613 56.983 55.300 0.118 0.000 1.102 89 M CB -1.603 31.058 32.600 0.103 0.000 1.369 89 M HN 0.262 nan 8.290 nan 0.000 0.408 90 N N 0.557 119.294 118.700 0.061 0.000 2.244 90 N HA -0.040 4.702 4.740 0.003 0.000 0.183 90 N C 1.884 177.417 175.510 0.038 0.000 1.016 90 N CA 0.977 54.052 53.050 0.042 0.000 0.866 90 N CB -0.329 38.175 38.487 0.028 0.000 0.980 90 N HN 0.393 nan 8.380 nan 0.000 0.430 91 L N 0.377 121.630 121.223 0.051 0.000 2.056 91 L HA -0.055 4.287 4.340 0.003 0.000 0.207 91 L C 2.121 179.078 176.870 0.146 0.000 1.078 91 L CA 0.679 55.560 54.840 0.069 0.000 0.749 91 L CB -0.412 41.694 42.059 0.078 0.000 0.901 91 L HN 0.105 nan 8.230 nan 0.000 0.433 92 L N -0.500 120.826 121.223 0.173 0.000 2.131 92 L HA -0.184 4.158 4.340 0.003 0.000 0.210 92 L C 2.691 179.685 176.870 0.207 0.000 1.092 92 L CA 1.085 56.077 54.840 0.255 0.000 0.759 92 L CB -0.504 41.647 42.059 0.154 0.000 0.903 92 L HN 0.217 nan 8.230 nan 0.000 0.435 93 R N -0.145 120.415 120.500 0.101 0.000 2.249 93 R HA -0.137 4.204 4.340 0.003 0.000 0.230 93 R C 1.873 178.171 176.300 -0.004 0.000 1.121 93 R CA 0.710 56.843 56.100 0.055 0.000 0.997 93 R CB -0.171 30.148 30.300 0.032 0.000 0.867 93 R HN 0.364 nan 8.270 nan 0.000 0.465 94 E N -0.241 119.902 120.200 -0.096 0.000 2.347 94 E HA -0.131 4.220 4.350 0.003 0.000 0.196 94 E C 0.962 177.338 176.600 -0.373 0.000 1.008 94 E CA 1.052 57.283 56.400 -0.282 0.000 0.852 94 E CB 0.052 29.476 29.700 -0.460 0.000 0.783 94 E HN 0.501 nan 8.360 nan 0.000 0.505 95 Y N -0.436 119.875 120.300 0.019 0.000 2.462 95 Y HA 0.244 4.796 4.550 0.003 0.000 0.261 95 Y C 0.787 176.706 175.900 0.031 0.000 1.146 95 Y CA -0.045 58.068 58.100 0.023 0.000 1.283 95 Y CB 0.900 39.373 38.460 0.022 0.000 1.090 95 Y HN -0.228 nan 8.280 nan 0.000 0.526 96 S N -1.159 114.619 115.700 0.131 0.000 2.604 96 S HA 0.410 4.882 4.470 0.003 0.000 0.296 96 S C 0.297 174.940 174.600 0.072 0.000 1.097 96 S CA 0.108 58.369 58.200 0.101 0.000 0.883 96 S CB 0.404 63.678 63.200 0.124 0.000 1.081 96 S HN 0.241 nan 8.310 nan 0.000 0.448 97 E N 2.802 123.034 120.200 0.054 0.000 2.285 97 E HA 0.150 4.502 4.350 0.003 0.000 0.194 97 E C 0.401 177.032 176.600 0.053 0.000 0.997 97 E CA 0.815 57.240 56.400 0.043 0.000 0.845 97 E CB -0.204 29.514 29.700 0.031 0.000 0.782 97 E HN 0.615 nan 8.360 nan 0.000 0.491 98 K N 0.184 120.622 120.400 0.063 0.000 2.206 98 K HA 0.553 4.875 4.320 0.003 0.000 0.268 98 K C -0.846 175.809 176.600 0.093 0.000 1.111 98 K CA -0.146 56.182 56.287 0.069 0.000 0.955 98 K CB 0.568 33.107 32.500 0.065 0.000 1.406 98 K HN 0.403 nan 8.250 nan 0.000 0.427 99 I N 1.044 121.669 120.570 0.093 0.000 2.582 99 I HA 0.199 4.370 4.170 0.003 0.000 0.292 99 I C -1.311 174.878 176.117 0.119 0.000 1.066 99 I CA -0.606 60.764 61.300 0.117 0.000 1.053 99 I CB 1.919 39.982 38.000 0.105 0.000 1.241 99 I HN 0.511 nan 8.210 nan 0.000 0.421 100 E N 8.195 128.496 120.200 0.169 0.000 2.141 100 E HA 0.389 4.741 4.350 0.003 0.000 0.259 100 E C -1.212 175.508 176.600 0.200 0.000 0.883 100 E CA -0.656 55.849 56.400 0.175 0.000 0.744 100 E CB 1.098 30.912 29.700 0.191 0.000 1.150 100 E HN 0.584 nan 8.360 nan 0.000 0.420 101 I N 4.647 125.291 120.570 0.123 0.000 2.347 101 I HA 0.092 4.264 4.170 0.003 0.000 0.294 101 I C 1.099 177.274 176.117 0.096 0.000 1.090 101 I CA -0.011 61.336 61.300 0.078 0.000 1.314 101 I CB 1.140 39.170 38.000 0.050 0.000 1.423 101 I HN 0.657 nan 8.210 nan 0.000 0.503 102 A N 4.927 127.818 122.820 0.117 0.000 2.021 102 A HA 0.111 4.433 4.320 0.003 0.000 0.216 102 A C 1.014 178.636 177.584 0.063 0.000 1.163 102 A CA 1.112 53.238 52.037 0.148 0.000 0.676 102 A CB 0.014 19.198 19.000 0.306 0.000 0.818 102 A HN 0.726 nan 8.150 nan 0.000 0.453 103 S N -2.841 112.851 115.700 -0.013 0.000 2.703 103 S HA 0.386 4.858 4.470 0.003 0.000 0.273 103 S C 0.522 175.072 174.600 -0.083 0.000 1.178 103 S CA 0.097 58.280 58.200 -0.028 0.000 0.838 103 S CB -0.059 63.120 63.200 -0.036 0.000 1.178 103 S HN 0.329 nan 8.310 nan 0.000 0.494 104 I N 1.279 121.832 120.570 -0.028 0.000 2.530 104 I HA -0.122 4.049 4.170 0.003 0.000 0.257 104 I C 0.715 176.678 176.117 -0.257 0.000 1.179 104 I CA 2.251 63.560 61.300 0.014 0.000 1.440 104 I CB -0.097 38.044 38.000 0.235 0.000 1.087 104 I HN 0.791 nan 8.210 nan 0.000 0.440 105 D N -0.844 119.233 120.400 -0.539 0.000 2.692 105 D HA 0.148 4.790 4.640 0.003 0.000 0.290 105 D C -0.333 175.112 176.300 -1.425 0.000 1.455 105 D CA -0.247 52.942 54.000 -1.352 0.000 0.796 105 D CB -0.158 40.026 40.800 -1.026 0.000 1.131 105 D HN 0.325 nan 8.370 nan 0.000 0.467 106 E N -0.059 119.632 120.200 -0.849 0.000 2.314 106 E HA 0.767 5.119 4.350 0.003 0.000 0.272 106 E C -1.372 174.951 176.600 -0.462 0.000 0.884 106 E CA -1.225 54.754 56.400 -0.702 0.000 0.753 106 E CB 2.508 32.028 29.700 -0.301 0.000 1.213 106 E HN 0.224 nan 8.360 nan 0.000 0.432 107 A N 2.155 124.672 122.820 -0.506 0.000 2.547 107 A HA 0.610 4.932 4.320 0.003 0.000 0.297 107 A C -2.000 175.498 177.584 -0.144 0.000 1.056 107 A CA -0.616 51.310 52.037 -0.185 0.000 0.688 107 A CB 0.770 19.711 19.000 -0.099 0.000 1.282 107 A HN 0.547 nan 8.150 nan 0.000 0.400 108 Y N 1.026 121.423 120.300 0.161 0.000 2.341 108 Y HA 0.646 5.198 4.550 0.003 0.000 0.337 108 Y C -0.370 175.608 175.900 0.130 0.000 1.014 108 Y CA -0.606 57.620 58.100 0.210 0.000 1.111 108 Y CB 1.825 40.405 38.460 0.200 0.000 1.194 108 Y HN 0.501 nan 8.280 nan 0.000 0.462 109 L N 3.511 124.895 121.223 0.269 0.000 2.362 109 L HA 0.326 4.668 4.340 0.003 0.000 0.275 109 L C -0.603 176.376 176.870 0.182 0.000 0.998 109 L CA -0.701 54.252 54.840 0.188 0.000 0.820 109 L CB 1.574 43.721 42.059 0.145 0.000 1.270 109 L HN 0.544 nan 8.230 nan 0.000 0.415 110 D N 3.734 124.222 120.400 0.146 0.000 2.365 110 D HA 0.218 4.860 4.640 0.003 0.000 0.237 110 D C 0.607 176.972 176.300 0.108 0.000 1.190 110 D CA -0.166 53.908 54.000 0.123 0.000 0.867 110 D CB 0.868 41.723 40.800 0.092 0.000 1.050 110 D HN 0.550 nan 8.370 nan 0.000 0.491 111 I N 0.696 121.334 120.570 0.112 0.000 3.914 111 I HA 0.143 4.315 4.170 0.003 0.000 0.333 111 I C 1.120 177.283 176.117 0.076 0.000 1.449 111 I CA -0.543 60.816 61.300 0.099 0.000 1.135 111 I CB 0.275 38.340 38.000 0.108 0.000 1.073 111 I HN -0.017 nan 8.210 nan 0.000 0.401 112 S N 1.818 117.557 115.700 0.065 0.000 2.374 112 S HA -0.172 4.300 4.470 0.003 0.000 0.227 112 S C 1.243 175.860 174.600 0.028 0.000 1.037 112 S CA 1.929 60.151 58.200 0.038 0.000 1.024 112 S CB -0.292 62.928 63.200 0.032 0.000 0.861 112 S HN 0.594 nan 8.310 nan 0.000 0.456 113 D N 0.298 120.720 120.400 0.035 0.000 2.340 113 D HA 0.075 4.717 4.640 0.003 0.000 0.220 113 D C 1.437 177.758 176.300 0.035 0.000 1.039 113 D CA 0.431 54.449 54.000 0.029 0.000 0.866 113 D CB 0.151 40.968 40.800 0.028 0.000 0.913 113 D HN 0.278 nan 8.370 nan 0.000 0.523 114 K N 0.142 120.570 120.400 0.048 0.000 2.365 114 K HA 0.130 4.451 4.320 0.003 0.000 0.195 114 K C 0.966 177.598 176.600 0.054 0.000 1.079 114 K CA 0.282 56.603 56.287 0.058 0.000 0.979 114 K CB 1.263 33.813 32.500 0.083 0.000 0.929 114 K HN 0.117 nan 8.250 nan 0.000 0.523 115 V N -3.526 116.416 119.914 0.047 0.000 3.040 115 V HA 0.704 4.826 4.120 0.003 0.000 0.312 115 V C 0.732 176.834 176.094 0.014 0.000 1.115 115 V CA -0.618 61.707 62.300 0.041 0.000 0.998 115 V CB 1.826 33.686 31.823 0.061 0.000 1.042 115 V HN -0.013 nan 8.190 nan 0.000 0.433 116 R N 0.963 121.467 120.500 0.006 0.000 2.189 116 R HA 0.424 4.766 4.340 0.003 0.000 0.203 116 R C 0.521 176.787 176.300 -0.057 0.000 1.012 116 R CA 1.568 57.657 56.100 -0.019 0.000 1.015 116 R CB -0.931 29.364 30.300 -0.009 0.000 0.938 116 R HN 1.104 nan 8.270 nan 0.000 0.472 117 D N -4.974 115.396 120.400 -0.049 0.000 2.759 117 D HA 0.203 4.845 4.640 0.003 0.000 0.321 117 D C 0.016 176.296 176.300 -0.034 0.000 1.267 117 D CA -0.759 53.175 54.000 -0.111 0.000 0.933 117 D CB -0.160 40.606 40.800 -0.057 0.000 1.431 117 D HN -0.139 nan 8.370 nan 0.000 0.504 118 Y N -0.370 119.956 120.300 0.042 0.000 2.421 118 Y HA 0.099 4.651 4.550 0.003 0.000 0.292 118 Y C 2.479 178.428 175.900 0.081 0.000 1.136 118 Y CA 0.892 59.029 58.100 0.062 0.000 1.255 118 Y CB -0.321 38.166 38.460 0.045 0.000 0.991 118 Y HN 0.414 nan 8.280 nan 0.000 0.552 119 R N 0.667 121.283 120.500 0.194 0.000 2.066 119 R HA -0.160 4.182 4.340 0.003 0.000 0.232 119 R C 1.879 178.280 176.300 0.168 0.000 1.131 119 R CA 1.855 58.036 56.100 0.134 0.000 0.955 119 R CB -0.128 30.214 30.300 0.070 0.000 0.851 119 R HN 0.353 nan 8.270 nan 0.000 0.432 120 E N -0.175 120.103 120.200 0.129 0.000 2.106 120 E HA -0.150 4.201 4.350 0.003 0.000 0.192 120 E C 1.917 178.598 176.600 0.135 0.000 0.984 120 E CA 0.957 57.425 56.400 0.113 0.000 0.806 120 E CB -0.041 29.703 29.700 0.074 0.000 0.750 120 E HN 0.466 nan 8.360 nan 0.000 0.458 121 A N 0.886 123.810 122.820 0.174 0.000 1.877 121 A HA -0.225 4.096 4.320 0.003 0.000 0.216 121 A C 2.024 179.708 177.584 0.168 0.000 1.186 121 A CA 1.372 53.518 52.037 0.182 0.000 0.620 121 A CB -0.855 18.317 19.000 0.287 0.000 0.822 121 A HN 0.398 nan 8.150 nan 0.000 0.443 122 Y N 1.531 121.882 120.300 0.086 0.000 2.128 122 Y HA -0.267 4.285 4.550 0.003 0.000 0.284 122 Y C 2.222 178.135 175.900 0.021 0.000 1.154 122 Y CA 2.269 60.395 58.100 0.044 0.000 1.149 122 Y CB -0.196 38.289 38.460 0.041 0.000 0.976 122 Y HN 0.346 nan 8.280 nan 0.000 0.505 123 N N 0.297 119.115 118.700 0.196 0.000 2.223 123 N HA -0.171 4.571 4.740 0.003 0.000 0.185 123 N C 1.797 177.296 175.510 -0.018 0.000 1.016 123 N CA 1.361 54.464 53.050 0.088 0.000 0.863 123 N CB -0.623 37.936 38.487 0.120 0.000 0.983 123 N HN 0.408 nan 8.380 nan 0.000 0.429 124 L N 0.981 122.199 121.223 -0.009 0.000 2.093 124 L HA 0.078 4.419 4.340 0.003 0.000 0.208 124 L C 2.053 178.816 176.870 -0.178 0.000 1.085 124 L CA 1.468 56.272 54.840 -0.060 0.000 0.755 124 L CB -1.004 41.050 42.059 -0.008 0.000 0.904 124 L HN 0.118 nan 8.230 nan 0.000 0.435 125 G N -0.328 108.365 108.800 -0.178 0.000 2.418 125 G HA2 -0.240 3.722 3.960 0.003 0.000 0.217 125 G HA3 -0.240 3.722 3.960 0.003 0.000 0.217 125 G C 1.578 176.313 174.900 -0.275 0.000 1.158 125 G CA 1.117 46.073 45.100 -0.240 0.000 0.771 125 G HN 0.432 nan 8.290 nan 0.000 0.545 126 L N 0.041 121.086 121.223 -0.296 0.000 2.046 126 L HA -0.057 4.285 4.340 0.003 0.000 0.208 126 L C 2.745 179.521 176.870 -0.156 0.000 1.077 126 L CA 1.536 56.240 54.840 -0.227 0.000 0.747 126 L CB -0.430 41.517 42.059 -0.186 0.000 0.896 126 L HN 0.349 nan 8.230 nan 0.000 0.432 127 E N 0.866 120.979 120.200 -0.144 0.000 2.051 127 E HA -0.235 4.117 4.350 0.003 0.000 0.192 127 E C 2.312 178.802 176.600 -0.183 0.000 0.991 127 E CA 1.305 57.642 56.400 -0.105 0.000 0.799 127 E CB -0.019 29.649 29.700 -0.054 0.000 0.748 127 E HN 0.445 nan 8.360 nan 0.000 0.449 128 I N 0.654 120.999 120.570 -0.374 0.000 2.179 128 I HA -0.281 3.891 4.170 0.003 0.000 0.242 128 I C 2.483 178.470 176.117 -0.216 0.000 1.088 128 I CA 1.222 62.247 61.300 -0.458 0.000 1.357 128 I CB -0.212 37.452 38.000 -0.560 0.000 1.051 128 I HN 0.068 nan 8.210 nan 0.000 0.409 129 K N 0.623 120.912 120.400 -0.186 0.000 2.063 129 K HA -0.171 4.150 4.320 0.003 0.000 0.208 129 K C 1.927 178.469 176.600 -0.096 0.000 1.048 129 K CA 1.531 57.738 56.287 -0.133 0.000 0.928 129 K CB -0.193 32.229 32.500 -0.130 0.000 0.713 129 K HN 0.292 nan 8.250 nan 0.000 0.442 130 N N 1.044 119.695 118.700 -0.082 0.000 2.142 130 N HA -0.163 4.578 4.740 0.003 0.000 0.186 130 N C 1.660 177.154 175.510 -0.027 0.000 1.023 130 N CA 1.117 54.140 53.050 -0.046 0.000 0.852 130 N CB -0.155 38.314 38.487 -0.031 0.000 0.998 130 N HN 0.065 nan 8.380 nan 0.000 0.424 131 K N 1.561 121.954 120.400 -0.011 0.000 2.057 131 K HA 0.050 4.372 4.320 0.003 0.000 0.207 131 K C 1.879 178.480 176.600 0.001 0.000 1.049 131 K CA 0.957 57.264 56.287 0.034 0.000 0.931 131 K CB -0.427 32.156 32.500 0.138 0.000 0.714 131 K HN 0.152 nan 8.250 nan 0.000 0.440 132 I N 0.210 120.757 120.570 -0.038 0.000 2.315 132 I HA -0.196 3.976 4.170 0.003 0.000 0.248 132 I C 2.049 178.117 176.117 -0.082 0.000 1.117 132 I CA 0.491 61.743 61.300 -0.080 0.000 1.404 132 I CB -0.181 37.733 38.000 -0.143 0.000 1.071 132 I HN 0.160 nan 8.210 nan 0.000 0.419 133 L N 0.885 122.067 121.223 -0.067 0.000 2.056 133 L HA -0.166 4.176 4.340 0.003 0.000 0.207 133 L C 2.336 179.184 176.870 -0.035 0.000 1.078 133 L CA 1.851 56.658 54.840 -0.054 0.000 0.749 133 L CB -0.516 41.516 42.059 -0.045 0.000 0.901 133 L HN 0.163 nan 8.230 nan 0.000 0.433 134 E N -0.645 119.540 120.200 -0.024 0.000 2.023 134 E HA -0.228 4.123 4.350 0.003 0.000 0.196 134 E C 2.068 178.660 176.600 -0.014 0.000 1.003 134 E CA 1.478 57.870 56.400 -0.013 0.000 0.809 134 E CB -0.078 29.620 29.700 -0.002 0.000 0.755 134 E HN 0.347 nan 8.360 nan 0.000 0.449 135 K N 0.263 120.653 120.400 -0.016 0.000 2.062 135 K HA -0.051 4.271 4.320 0.003 0.000 0.205 135 K C 1.645 178.230 176.600 -0.024 0.000 1.051 135 K CA 0.952 57.229 56.287 -0.016 0.000 0.941 135 K CB 0.171 32.665 32.500 -0.011 0.000 0.719 135 K HN 0.098 nan 8.250 nan 0.000 0.440 136 E N 0.167 120.343 120.200 -0.041 0.000 2.539 136 E HA 0.051 4.402 4.350 0.003 0.000 0.215 136 E C -0.188 176.383 176.600 -0.048 0.000 0.965 136 E CA -0.003 56.369 56.400 -0.046 0.000 1.019 136 E CB 0.742 30.401 29.700 -0.068 0.000 1.059 136 E HN 0.059 nan 8.360 nan 0.000 0.496 137 K N 0.144 120.515 120.400 -0.048 0.000 3.446 137 K HA -0.169 4.153 4.320 0.003 0.000 0.312 137 K C 0.193 176.757 176.600 -0.060 0.000 1.329 137 K CA 0.557 56.819 56.287 -0.041 0.000 0.935 137 K CB -2.095 30.390 32.500 -0.026 0.000 1.281 137 K HN 0.168 nan 8.250 nan 0.000 0.457 138 I N 2.472 122.987 120.570 -0.092 0.000 2.331 138 I HA 0.131 4.303 4.170 0.003 0.000 0.292 138 I C 1.312 177.349 176.117 -0.133 0.000 0.998 138 I CA -0.149 61.074 61.300 -0.128 0.000 1.267 138 I CB 1.353 39.248 38.000 -0.175 0.000 1.386 138 I HN 0.188 nan 8.210 nan 0.000 0.476 139 T N 4.500 118.988 114.554 -0.109 0.000 2.922 139 T HA 0.741 5.093 4.350 0.003 0.000 0.285 139 T C -0.087 174.577 174.700 -0.061 0.000 1.005 139 T CA -0.570 61.489 62.100 -0.069 0.000 1.061 139 T CB 1.903 70.764 68.868 -0.012 0.000 1.007 139 T HN 0.505 nan 8.240 nan 0.000 0.502 140 V N -1.080 118.808 119.914 -0.043 0.000 3.181 140 V HA 0.874 4.996 4.120 0.003 0.000 0.308 140 V C -0.650 175.434 176.094 -0.016 0.000 1.214 140 V CA -0.939 61.358 62.300 -0.005 0.000 1.053 140 V CB 1.734 33.557 31.823 -0.000 0.000 1.069 140 V HN 1.039 nan 8.190 nan 0.000 0.441 141 T N 1.355 115.897 114.554 -0.020 0.000 2.829 141 T HA 0.720 5.072 4.350 0.003 0.000 0.280 141 T C -0.713 173.947 174.700 -0.067 0.000 0.999 141 T CA -0.353 61.732 62.100 -0.025 0.000 0.983 141 T CB 1.542 70.421 68.868 0.018 0.000 0.968 141 T HN 0.776 nan 8.240 nan 0.000 0.446 142 V N 2.324 122.205 119.914 -0.055 0.000 2.459 142 V HA 0.799 4.921 4.120 0.003 0.000 0.295 142 V C 0.516 176.626 176.094 0.027 0.000 1.029 142 V CA -0.627 61.641 62.300 -0.054 0.000 0.874 142 V CB 1.850 33.611 31.823 -0.102 0.000 0.985 142 V HN 1.036 nan 8.190 nan 0.000 0.438 143 G N 4.543 113.411 108.800 0.113 0.000 2.530 143 G HA2 0.772 4.733 3.960 0.003 0.000 0.316 143 G HA3 0.772 4.733 3.960 0.003 0.000 0.316 143 G C -1.240 173.750 174.900 0.150 0.000 1.298 143 G CA -0.421 44.771 45.100 0.153 0.000 0.948 143 G HN 0.571 nan 8.290 nan 0.000 0.486 144 I N 1.343 121.969 120.570 0.094 0.000 2.545 144 I HA 0.690 4.862 4.170 0.003 0.000 0.292 144 I C 0.146 176.269 176.117 0.010 0.000 1.040 144 I CA -0.368 60.987 61.300 0.092 0.000 1.068 144 I CB 2.392 40.444 38.000 0.086 0.000 1.251 144 I HN 0.581 nan 8.210 nan 0.000 0.424 145 S N 2.770 118.540 115.700 0.116 0.000 2.694 145 S HA 0.280 4.752 4.470 0.003 0.000 0.273 145 S C 0.002 174.785 174.600 0.305 0.000 1.180 145 S CA -0.655 57.613 58.200 0.113 0.000 0.864 145 S CB 1.106 64.391 63.200 0.140 0.000 1.198 145 S HN 0.711 nan 8.310 nan 0.000 0.499 146 K N 0.420 120.989 120.400 0.282 0.000 2.418 146 K HA 0.140 4.462 4.320 0.003 0.000 0.195 146 K C 0.201 176.937 176.600 0.226 0.000 1.035 146 K CA 0.729 57.165 56.287 0.248 0.000 1.003 146 K CB -0.483 32.122 32.500 0.176 0.000 0.793 146 K HN 0.479 nan 8.250 nan 0.000 0.494 147 N N -0.692 118.172 118.700 0.274 0.000 2.934 147 N HA 0.136 4.878 4.740 0.003 0.000 0.253 147 N C -0.377 175.288 175.510 0.257 0.000 1.466 147 N CA -1.081 52.144 53.050 0.291 0.000 0.858 147 N CB 1.055 39.807 38.487 0.441 0.000 1.459 147 N HN -0.251 nan 8.380 nan 0.000 0.532 148 K N -0.434 120.093 120.400 0.212 0.000 2.057 148 K HA -0.047 4.274 4.320 0.003 0.000 0.207 148 K C 1.361 177.973 176.600 0.020 0.000 1.049 148 K CA 1.583 57.912 56.287 0.070 0.000 0.931 148 K CB -0.374 31.952 32.500 -0.291 0.000 0.714 148 K HN 0.337 nan 8.250 nan 0.000 0.440 149 V N 0.848 120.694 119.914 -0.113 0.000 2.261 149 V HA -0.234 3.888 4.120 0.003 0.000 0.246 149 V C 2.024 177.912 176.094 -0.343 0.000 1.047 149 V CA 1.788 63.885 62.300 -0.339 0.000 1.015 149 V CB -0.532 30.880 31.823 -0.685 0.000 0.642 149 V HN 0.149 nan 8.190 nan 0.000 0.446 150 F N 0.621 120.517 119.950 -0.090 0.000 2.234 150 F HA -0.033 4.496 4.527 0.003 0.000 0.299 150 F C 2.369 178.152 175.800 -0.029 0.000 1.087 150 F CA 1.094 59.061 58.000 -0.056 0.000 1.340 150 F CB -0.845 38.137 39.000 -0.030 0.000 1.031 150 F HN 0.076 nan 8.300 nan 0.000 0.500 151 A N -0.205 122.708 122.820 0.155 0.000 1.933 151 A HA -0.224 4.097 4.320 0.003 0.000 0.218 151 A C 2.272 179.852 177.584 -0.007 0.000 1.175 151 A CA 1.798 53.917 52.037 0.136 0.000 0.628 151 A CB -0.647 18.493 19.000 0.234 0.000 0.814 151 A HN 0.343 nan 8.150 nan 0.000 0.444 152 K N -0.342 119.908 120.400 -0.249 0.000 2.057 152 K HA -0.032 4.290 4.320 0.003 0.000 0.206 152 K C 1.797 178.288 176.600 -0.182 0.000 1.050 152 K CA 1.352 57.308 56.287 -0.551 0.000 0.935 152 K CB -0.287 31.837 32.500 -0.626 0.000 0.715 152 K HN 0.479 nan 8.250 nan 0.000 0.439 153 I N 1.168 121.655 120.570 -0.138 0.000 2.226 153 I HA -0.271 3.901 4.170 0.003 0.000 0.245 153 I C 2.456 178.584 176.117 0.018 0.000 1.100 153 I CA 1.157 62.414 61.300 -0.070 0.000 1.374 153 I CB -0.346 37.592 38.000 -0.104 0.000 1.057 153 I HN 0.255 nan 8.210 nan 0.000 0.413 154 A N 0.785 123.639 122.820 0.057 0.000 1.908 154 A HA -0.234 4.088 4.320 0.003 0.000 0.218 154 A C 2.545 180.180 177.584 0.085 0.000 1.181 154 A CA 2.105 54.187 52.037 0.076 0.000 0.627 154 A CB -0.899 18.151 19.000 0.083 0.000 0.818 154 A HN 0.446 nan 8.150 nan 0.000 0.445 155 A N -0.096 122.802 122.820 0.131 0.000 1.902 155 A HA -0.176 4.146 4.320 0.003 0.000 0.217 155 A C 1.771 179.425 177.584 0.116 0.000 1.181 155 A CA 1.809 53.946 52.037 0.166 0.000 0.623 155 A CB -0.621 18.601 19.000 0.369 0.000 0.818 155 A HN 0.471 nan 8.150 nan 0.000 0.443 156 D N -0.202 120.253 120.400 0.091 0.000 2.149 156 D HA -0.171 4.471 4.640 0.003 0.000 0.198 156 D C 1.948 178.279 176.300 0.052 0.000 0.990 156 D CA 1.512 55.550 54.000 0.064 0.000 0.839 156 D CB -0.350 40.466 40.800 0.026 0.000 0.948 156 D HN 0.521 nan 8.370 nan 0.000 0.460 157 M N -0.075 119.552 119.600 0.045 0.000 2.254 157 M HA -0.021 4.460 4.480 0.003 0.000 0.265 157 M C 1.984 178.304 176.300 0.033 0.000 1.066 157 M CA 1.046 56.367 55.300 0.035 0.000 1.123 157 M CB 0.139 32.759 32.600 0.034 0.000 1.388 157 M HN -0.045 nan 8.290 nan 0.000 0.425 158 A N 0.759 123.604 122.820 0.041 0.000 2.220 158 A HA 0.065 4.387 4.320 0.003 0.000 0.211 158 A C 0.742 178.339 177.584 0.022 0.000 1.176 158 A CA -0.242 51.814 52.037 0.030 0.000 0.834 158 A CB -0.222 18.801 19.000 0.037 0.000 0.868 158 A HN 0.465 nan 8.150 nan 0.000 0.488 159 K N 1.412 121.838 120.400 0.043 0.000 2.355 159 K HA 0.379 4.701 4.320 0.003 0.000 0.270 159 K C -2.586 174.005 176.600 -0.014 0.000 1.003 159 K CA -1.070 55.248 56.287 0.051 0.000 0.957 159 K CB 0.127 32.700 32.500 0.121 0.000 0.939 159 K HN 0.103 nan 8.250 nan 0.000 0.482 160 P HA 0.096 nan 4.420 nan 0.000 0.283 160 P C -0.859 176.427 177.300 -0.023 0.000 1.278 160 P CA -0.615 62.474 63.100 -0.017 0.000 0.834 160 P CB 0.564 32.215 31.700 -0.082 0.000 1.150 161 N N -1.099 117.616 118.700 0.024 0.000 2.705 161 N HA -0.139 4.603 4.740 0.003 0.000 0.255 161 N C -0.194 175.307 175.510 -0.015 0.000 1.008 161 N CA 1.284 54.336 53.050 0.003 0.000 0.742 161 N CB -1.354 37.136 38.487 0.005 0.000 0.906 161 N HN 0.794 nan 8.380 nan 0.000 0.541 162 G N -0.327 108.466 108.800 -0.012 0.000 3.042 162 G HA2 0.813 4.774 3.960 0.003 0.000 0.278 162 G HA3 0.813 4.774 3.960 0.003 0.000 0.278 162 G C -0.948 173.937 174.900 -0.024 0.000 1.371 162 G CA -0.517 44.577 45.100 -0.011 0.000 1.009 162 G HN 0.460 nan 8.290 nan 0.000 0.523 163 I N -0.617 119.948 120.570 -0.008 0.000 2.680 163 I HA 0.689 4.861 4.170 0.003 0.000 0.291 163 I C -1.472 174.691 176.117 0.077 0.000 1.244 163 I CA -0.823 60.458 61.300 -0.031 0.000 1.042 163 I CB 2.127 40.007 38.000 -0.199 0.000 1.277 163 I HN 0.588 nan 8.210 nan 0.000 0.423 164 K N 6.295 126.745 120.400 0.084 0.000 2.542 164 K HA 0.660 4.982 4.320 0.003 0.000 0.259 164 K C -2.237 174.406 176.600 0.072 0.000 0.932 164 K CA -0.623 55.729 56.287 0.108 0.000 0.820 164 K CB 2.387 34.926 32.500 0.065 0.000 1.345 164 K HN 0.396 nan 8.250 nan 0.000 0.432 165 V N 5.138 125.073 119.914 0.036 0.000 2.435 165 V HA 0.467 4.588 4.120 0.003 0.000 0.290 165 V C -0.204 175.783 176.094 -0.178 0.000 1.030 165 V CA -0.706 61.521 62.300 -0.121 0.000 0.881 165 V CB 1.482 33.198 31.823 -0.178 0.000 0.983 165 V HN 0.670 nan 8.190 nan 0.000 0.445 166 I N 5.014 125.444 120.570 -0.234 0.000 2.388 166 I HA 0.275 4.447 4.170 0.003 0.000 0.281 166 I C -0.035 175.905 176.117 -0.295 0.000 1.046 166 I CA -0.615 60.581 61.300 -0.172 0.000 1.187 166 I CB 1.133 39.106 38.000 -0.046 0.000 1.351 166 I HN 0.760 nan 8.210 nan 0.000 0.472 167 D N 3.373 123.614 120.400 -0.265 0.000 2.393 167 D HA 0.014 4.655 4.640 0.003 0.000 0.246 167 D C 0.699 176.977 176.300 -0.037 0.000 1.275 167 D CA -0.281 53.645 54.000 -0.124 0.000 0.979 167 D CB 0.785 41.598 40.800 0.022 0.000 1.101 167 D HN 0.251 nan 8.370 nan 0.000 0.505 168 D N -0.657 119.787 120.400 0.073 0.000 2.158 168 D HA -0.148 4.493 4.640 0.003 0.000 0.197 168 D C 2.097 178.360 176.300 -0.062 0.000 0.995 168 D CA 2.607 56.602 54.000 -0.010 0.000 0.846 168 D CB -0.695 40.121 40.800 0.026 0.000 0.941 168 D HN 0.736 nan 8.370 nan 0.000 0.456 169 E N 0.859 121.037 120.200 -0.036 0.000 2.072 169 E HA -0.200 4.152 4.350 0.003 0.000 0.191 169 E C 1.899 178.458 176.600 -0.069 0.000 0.985 169 E CA 1.531 57.905 56.400 -0.045 0.000 0.801 169 E CB -0.854 28.831 29.700 -0.025 0.000 0.750 169 E HN 0.528 nan 8.360 nan 0.000 0.452 170 E N -0.282 119.869 120.200 -0.082 0.000 2.152 170 E HA -0.086 4.266 4.350 0.003 0.000 0.192 170 E C 2.155 178.669 176.600 -0.143 0.000 0.983 170 E CA 0.914 57.262 56.400 -0.087 0.000 0.818 170 E CB -0.032 29.622 29.700 -0.076 0.000 0.758 170 E HN 0.332 nan 8.360 nan 0.000 0.467 171 V N 1.529 121.286 119.914 -0.263 0.000 2.332 171 V HA -0.295 3.827 4.120 0.003 0.000 0.248 171 V C 2.186 178.098 176.094 -0.304 0.000 1.055 171 V CA 2.128 64.106 62.300 -0.537 0.000 1.038 171 V CB -0.385 31.004 31.823 -0.723 0.000 0.651 171 V HN 0.269 nan 8.190 nan 0.000 0.450 172 K N -0.359 119.935 120.400 -0.178 0.000 2.097 172 K HA -0.196 4.125 4.320 0.003 0.000 0.206 172 K C 2.367 178.937 176.600 -0.050 0.000 1.049 172 K CA 1.460 57.691 56.287 -0.092 0.000 0.933 172 K CB -0.252 32.209 32.500 -0.065 0.000 0.717 172 K HN 0.343 nan 8.250 nan 0.000 0.442 173 R N 1.403 121.874 120.500 -0.048 0.000 2.073 173 R HA -0.090 4.252 4.340 0.003 0.000 0.234 173 R C 2.219 178.521 176.300 0.005 0.000 1.134 173 R CA 1.122 57.211 56.100 -0.020 0.000 0.952 173 R CB -0.235 30.052 30.300 -0.021 0.000 0.850 173 R HN 0.116 nan 8.270 nan 0.000 0.433 174 L N 0.525 121.760 121.223 0.020 0.000 2.083 174 L HA -0.167 4.175 4.340 0.003 0.000 0.209 174 L C 2.431 179.363 176.870 0.104 0.000 1.083 174 L CA 1.092 55.987 54.840 0.091 0.000 0.752 174 L CB -0.314 41.873 42.059 0.214 0.000 0.899 174 L HN 0.283 nan 8.230 nan 0.000 0.433 175 I N -0.604 120.022 120.570 0.093 0.000 2.423 175 I HA -0.301 3.871 4.170 0.003 0.000 0.254 175 I C 2.659 178.801 176.117 0.042 0.000 1.151 175 I CA 1.286 62.638 61.300 0.087 0.000 1.421 175 I CB -0.170 37.864 38.000 0.056 0.000 1.079 175 I HN 0.233 nan 8.210 nan 0.000 0.431 176 R N -0.027 120.489 120.500 0.027 0.000 2.146 176 R HA 0.022 4.364 4.340 0.003 0.000 0.206 176 R C 1.730 178.039 176.300 0.015 0.000 1.049 176 R CA 0.742 56.851 56.100 0.015 0.000 1.029 176 R CB 0.195 30.499 30.300 0.007 0.000 0.949 176 R HN 0.375 nan 8.270 nan 0.000 0.471 177 E N 0.163 120.375 120.200 0.019 0.000 2.389 177 E HA 0.023 4.375 4.350 0.003 0.000 0.199 177 E C -0.196 176.414 176.600 0.017 0.000 0.978 177 E CA -0.280 56.129 56.400 0.015 0.000 0.912 177 E CB 0.377 30.084 29.700 0.012 0.000 0.907 177 E HN -0.035 nan 8.360 nan 0.000 0.494 178 L N 2.898 124.137 121.223 0.027 0.000 2.455 178 L HA 0.045 4.386 4.340 0.003 0.000 0.272 178 L C -0.009 176.862 176.870 0.003 0.000 1.174 178 L CA 0.074 54.925 54.840 0.019 0.000 0.869 178 L CB 0.465 42.543 42.059 0.032 0.000 1.130 178 L HN -0.132 nan 8.230 nan 0.000 0.474 179 D N 4.112 124.510 120.400 -0.003 0.000 2.450 179 D HA -0.111 4.530 4.640 0.003 0.000 0.247 179 D C 1.261 177.550 176.300 -0.019 0.000 1.162 179 D CA 0.428 54.423 54.000 -0.009 0.000 0.879 179 D CB 0.613 41.408 40.800 -0.008 0.000 1.163 179 D HN 0.719 nan 8.370 nan 0.000 0.472 180 I N 3.559 124.117 120.570 -0.019 0.000 2.567 180 I HA -0.242 3.930 4.170 0.003 0.000 0.257 180 I C 1.956 178.056 176.117 -0.028 0.000 1.184 180 I CA 0.892 62.175 61.300 -0.029 0.000 1.451 180 I CB 0.165 38.152 38.000 -0.022 0.000 1.089 180 I HN 0.516 nan 8.210 nan 0.000 0.441 181 A N -0.151 122.656 122.820 -0.020 0.000 2.015 181 A HA -0.191 4.131 4.320 0.003 0.000 0.219 181 A C 1.638 179.207 177.584 -0.025 0.000 1.163 181 A CA 1.609 53.635 52.037 -0.018 0.000 0.646 181 A CB -0.393 18.598 19.000 -0.014 0.000 0.806 181 A HN 0.418 nan 8.150 nan 0.000 0.448 182 D N -0.364 120.017 120.400 -0.032 0.000 2.336 182 D HA 0.137 4.779 4.640 0.003 0.000 0.229 182 D C 0.032 176.290 176.300 -0.070 0.000 1.061 182 D CA 0.196 54.171 54.000 -0.041 0.000 0.875 182 D CB 0.092 40.872 40.800 -0.033 0.000 0.904 182 D HN 0.153 nan 8.370 nan 0.000 0.525 183 V N 2.255 122.123 119.914 -0.076 0.000 2.530 183 V HA 0.148 4.270 4.120 0.003 0.000 0.282 183 V C -1.982 174.076 176.094 -0.060 0.000 1.048 183 V CA -1.617 60.613 62.300 -0.116 0.000 0.997 183 V CB 1.296 33.043 31.823 -0.127 0.000 0.987 183 V HN -0.108 nan 8.190 nan 0.000 0.477 184 P HA 0.187 nan 4.420 nan 0.000 0.262 184 P C 0.878 178.186 177.300 0.013 0.000 1.182 184 P CA 1.473 64.545 63.100 -0.046 0.000 0.761 184 P CB 0.487 32.138 31.700 -0.082 0.000 0.795 185 G N 2.700 111.477 108.800 -0.039 0.000 2.176 185 G HA2 -0.172 3.790 3.960 0.003 0.000 0.232 185 G HA3 -0.172 3.790 3.960 0.003 0.000 0.232 185 G C -0.023 174.860 174.900 -0.028 0.000 0.986 185 G CA -0.538 44.513 45.100 -0.082 0.000 0.643 185 G HN 0.466 nan 8.290 nan 0.000 0.522 186 I N 2.554 123.125 120.570 0.002 0.000 2.388 186 I HA 0.526 4.698 4.170 0.003 0.000 0.281 186 I C 1.213 177.322 176.117 -0.013 0.000 1.046 186 I CA -0.457 60.845 61.300 0.003 0.000 1.187 186 I CB 0.180 38.188 38.000 0.014 0.000 1.351 186 I HN 0.150 nan 8.210 nan 0.000 0.472 187 G N 4.649 113.438 108.800 -0.018 0.000 2.510 187 G HA2 0.194 4.156 3.960 0.003 0.000 0.280 187 G HA3 0.194 4.156 3.960 0.003 0.000 0.280 187 G C 0.732 175.623 174.900 -0.016 0.000 1.386 187 G CA -0.453 44.636 45.100 -0.020 0.000 1.047 187 G HN 0.609 nan 8.290 nan 0.000 0.527 188 N N -0.962 117.729 118.700 -0.015 0.000 2.120 188 N HA -0.116 4.626 4.740 0.003 0.000 0.188 188 N C 2.253 177.755 175.510 -0.013 0.000 1.024 188 N CA 0.687 53.729 53.050 -0.013 0.000 0.852 188 N CB -0.056 38.423 38.487 -0.012 0.000 1.003 188 N HN 0.379 nan 8.380 nan 0.000 0.424 189 I N 0.782 121.343 120.570 -0.015 0.000 2.226 189 I HA -0.226 3.946 4.170 0.003 0.000 0.245 189 I C 2.060 178.168 176.117 -0.015 0.000 1.100 189 I CA 1.133 62.424 61.300 -0.015 0.000 1.374 189 I CB -0.444 37.546 38.000 -0.017 0.000 1.057 189 I HN 0.157 nan 8.210 nan 0.000 0.413 190 T N 0.708 115.253 114.554 -0.015 0.000 2.812 190 T HA -0.048 4.304 4.350 0.003 0.000 0.264 190 T C 2.073 176.767 174.700 -0.009 0.000 1.042 190 T CA 1.221 63.314 62.100 -0.012 0.000 1.140 190 T CB -0.236 68.628 68.868 -0.007 0.000 0.870 190 T HN 0.445 nan 8.240 nan 0.000 0.445 191 A N 1.442 124.256 122.820 -0.009 0.000 1.940 191 A HA -0.060 4.262 4.320 0.003 0.000 0.219 191 A C 2.445 180.023 177.584 -0.010 0.000 1.176 191 A CA 2.217 54.249 52.037 -0.009 0.000 0.631 191 A CB -1.074 17.920 19.000 -0.010 0.000 0.814 191 A HN 0.611 nan 8.150 nan 0.000 0.446 192 E N 0.459 120.652 120.200 -0.011 0.000 2.072 192 E HA -0.189 4.163 4.350 0.003 0.000 0.191 192 E C 1.983 178.576 176.600 -0.012 0.000 0.985 192 E CA 1.559 57.953 56.400 -0.011 0.000 0.801 192 E CB -0.672 29.021 29.700 -0.011 0.000 0.750 192 E HN 0.775 nan 8.360 nan 0.000 0.452 193 K N -0.329 120.062 120.400 -0.014 0.000 2.147 193 K HA 0.051 4.372 4.320 0.003 0.000 0.205 193 K C 2.345 178.935 176.600 -0.016 0.000 1.049 193 K CA 1.234 57.511 56.287 -0.016 0.000 0.936 193 K CB -0.179 32.309 32.500 -0.019 0.000 0.722 193 K HN 0.310 nan 8.250 nan 0.000 0.446 194 L N 1.050 122.266 121.223 -0.013 0.000 2.044 194 L HA -0.161 4.181 4.340 0.003 0.000 0.205 194 L C 2.934 179.798 176.870 -0.010 0.000 1.075 194 L CA 1.512 56.346 54.840 -0.012 0.000 0.747 194 L CB -0.714 41.341 42.059 -0.008 0.000 0.903 194 L HN 0.163 nan 8.230 nan 0.000 0.435 195 K N 0.736 121.130 120.400 -0.009 0.000 2.113 195 K HA -0.243 4.079 4.320 0.003 0.000 0.208 195 K C 2.048 178.643 176.600 -0.008 0.000 1.047 195 K CA 1.947 58.229 56.287 -0.008 0.000 0.928 195 K CB -0.760 31.736 32.500 -0.007 0.000 0.716 195 K HN 0.256 nan 8.250 nan 0.000 0.446 196 K N -0.561 119.833 120.400 -0.010 0.000 2.504 196 K HA 0.168 4.490 4.320 0.003 0.000 0.195 196 K C 1.264 177.857 176.600 -0.011 0.000 1.036 196 K CA 0.570 56.850 56.287 -0.010 0.000 0.984 196 K CB -0.104 32.389 32.500 -0.012 0.000 0.788 196 K HN 0.396 nan 8.250 nan 0.000 0.488 197 L N -1.387 119.830 121.223 -0.011 0.000 2.766 197 L HA 0.228 4.570 4.340 0.003 0.000 0.242 197 L C 0.935 177.801 176.870 -0.007 0.000 1.136 197 L CA 0.173 55.006 54.840 -0.011 0.000 0.933 197 L CB 0.887 42.936 42.059 -0.016 0.000 1.241 197 L HN 0.320 nan 8.230 nan 0.000 0.522 198 G N 1.077 109.874 108.800 -0.006 0.000 2.159 198 G HA2 -0.281 3.681 3.960 0.003 0.000 0.256 198 G HA3 -0.281 3.681 3.960 0.003 0.000 0.256 198 G C 0.241 175.139 174.900 -0.003 0.000 0.977 198 G CA -0.207 44.891 45.100 -0.004 0.000 0.652 198 G HN 0.279 nan 8.290 nan 0.000 0.531 199 I N 1.626 122.194 120.570 -0.004 0.000 2.308 199 I HA 0.238 4.410 4.170 0.003 0.000 0.293 199 I C 0.768 176.883 176.117 -0.005 0.000 1.078 199 I CA -0.438 60.860 61.300 -0.003 0.000 1.292 199 I CB 0.625 38.622 38.000 -0.004 0.000 1.423 199 I HN 0.043 nan 8.210 nan 0.000 0.493 200 N N 5.250 123.948 118.700 -0.004 0.000 2.210 200 N HA 0.149 4.890 4.740 0.003 0.000 0.203 200 N C -0.077 175.430 175.510 -0.005 0.000 1.175 200 N CA 0.118 53.166 53.050 -0.004 0.000 0.894 200 N CB 0.906 39.391 38.487 -0.003 0.000 1.041 200 N HN 0.450 nan 8.380 nan 0.000 0.506 201 K N 0.434 120.832 120.400 -0.003 0.000 2.477 201 K HA 0.366 4.688 4.320 0.003 0.000 0.255 201 K C 1.071 177.669 176.600 -0.003 0.000 0.952 201 K CA -0.617 55.669 56.287 -0.002 0.000 0.826 201 K CB 1.960 34.462 32.500 0.004 0.000 1.331 201 K HN -0.191 nan 8.250 nan 0.000 0.437 202 L N 0.854 122.073 121.223 -0.005 0.000 2.013 202 L HA -0.210 4.132 4.340 0.003 0.000 0.212 202 L C 2.313 179.184 176.870 0.002 0.000 1.073 202 L CA 1.278 56.111 54.840 -0.012 0.000 0.753 202 L CB -0.356 41.698 42.059 -0.008 0.000 0.890 202 L HN 0.482 nan 8.230 nan 0.000 0.432 203 V N 0.274 120.194 119.914 0.011 0.000 2.439 203 V HA -0.336 3.786 4.120 0.003 0.000 0.253 203 V C 1.899 178.000 176.094 0.012 0.000 1.074 203 V CA 2.296 64.604 62.300 0.012 0.000 1.076 203 V CB -0.448 31.382 31.823 0.011 0.000 0.664 203 V HN 0.511 nan 8.190 nan 0.000 0.461 204 D N -0.015 120.390 120.400 0.009 0.000 2.264 204 D HA -0.115 4.527 4.640 0.003 0.000 0.208 204 D C 2.199 178.508 176.300 0.015 0.000 0.966 204 D CA 1.704 55.710 54.000 0.010 0.000 0.864 204 D CB -0.405 40.398 40.800 0.005 0.000 0.933 204 D HN 0.741 nan 8.370 nan 0.000 0.499 205 T N -1.617 112.947 114.554 0.018 0.000 3.113 205 T HA 0.023 4.375 4.350 0.003 0.000 0.263 205 T C 1.969 176.699 174.700 0.050 0.000 1.143 205 T CA 0.249 62.368 62.100 0.032 0.000 1.090 205 T CB -0.274 68.614 68.868 0.032 0.000 0.922 205 T HN 0.145 nan 8.240 nan 0.000 0.521 206 L N 1.424 122.669 121.223 0.038 0.000 2.446 206 L HA 0.182 4.524 4.340 0.003 0.000 0.219 206 L C 2.503 179.396 176.870 0.038 0.000 1.116 206 L CA 0.804 55.669 54.840 0.040 0.000 0.844 206 L CB -0.197 41.878 42.059 0.026 0.000 0.970 206 L HN 0.415 nan 8.230 nan 0.000 0.457 207 S N -1.138 114.581 115.700 0.032 0.000 2.540 207 S HA 0.220 4.692 4.470 0.003 0.000 0.218 207 S C 0.432 175.050 174.600 0.030 0.000 0.977 207 S CA -0.443 57.774 58.200 0.027 0.000 0.918 207 S CB 0.071 63.282 63.200 0.018 0.000 0.806 207 S HN 0.242 nan 8.310 nan 0.000 0.496 208 I N 2.044 122.636 120.570 0.037 0.000 2.498 208 I HA 0.341 4.513 4.170 0.003 0.000 0.301 208 I C 0.086 176.235 176.117 0.055 0.000 0.984 208 I CA -0.817 60.503 61.300 0.033 0.000 1.204 208 I CB 1.615 39.626 38.000 0.019 0.000 1.362 208 I HN 0.218 nan 8.210 nan 0.000 0.471 209 E N 5.434 125.661 120.200 0.044 0.000 2.480 209 E HA -0.141 4.211 4.350 0.003 0.000 0.258 209 E C 0.259 176.911 176.600 0.086 0.000 0.984 209 E CA 0.034 56.475 56.400 0.069 0.000 0.930 209 E CB 0.570 30.295 29.700 0.042 0.000 0.936 209 E HN 0.623 nan 8.360 nan 0.000 0.466 210 F N 5.465 125.418 119.950 0.006 0.000 2.091 210 F HA -0.273 4.256 4.527 0.003 0.000 0.299 210 F C 1.449 177.254 175.800 0.008 0.000 1.103 210 F CA 2.196 60.201 58.000 0.008 0.000 1.228 210 F CB 0.021 39.026 39.000 0.009 0.000 0.984 210 F HN 0.620 nan 8.300 nan 0.000 0.477 211 D N 0.209 120.586 120.400 -0.038 0.000 2.182 211 D HA -0.212 4.429 4.640 0.003 0.000 0.201 211 D C 2.194 178.394 176.300 -0.166 0.000 0.986 211 D CA 1.284 55.205 54.000 -0.132 0.000 0.847 211 D CB -0.390 40.415 40.800 0.009 0.000 0.942 211 D HN 0.396 nan 8.370 nan 0.000 0.467 212 K N 0.144 120.478 120.400 -0.110 0.000 2.103 212 K HA -0.102 4.220 4.320 0.003 0.000 0.204 212 K C 2.071 178.594 176.600 -0.129 0.000 1.052 212 K CA 0.336 56.570 56.287 -0.089 0.000 0.945 212 K CB -0.032 32.442 32.500 -0.044 0.000 0.722 212 K HN -0.020 nan 8.250 nan 0.000 0.443 213 L N 2.049 123.165 121.223 -0.178 0.000 2.027 213 L HA -0.131 4.210 4.340 0.003 0.000 0.206 213 L C 2.302 179.018 176.870 -0.257 0.000 1.074 213 L CA 1.859 56.589 54.840 -0.184 0.000 0.745 213 L CB -0.576 41.387 42.059 -0.161 0.000 0.898 213 L HN 0.106 nan 8.230 nan 0.000 0.433 214 K N -0.889 119.227 120.400 -0.474 0.000 2.097 214 K HA -0.137 4.185 4.320 0.003 0.000 0.206 214 K C 1.921 178.391 176.600 -0.217 0.000 1.049 214 K CA 1.461 57.490 56.287 -0.429 0.000 0.933 214 K CB -0.614 31.478 32.500 -0.680 0.000 0.717 214 K HN 0.463 nan 8.250 nan 0.000 0.442 215 G N 0.878 109.570 108.800 -0.181 0.000 2.443 215 G HA2 -0.234 3.728 3.960 0.003 0.000 0.219 215 G HA3 -0.234 3.728 3.960 0.003 0.000 0.219 215 G C 1.333 176.185 174.900 -0.080 0.000 1.131 215 G CA 0.855 45.892 45.100 -0.105 0.000 0.775 215 G HN 0.350 nan 8.290 nan 0.000 0.547 216 M N 0.451 119.999 119.600 -0.086 0.000 2.447 216 M HA 0.314 4.795 4.480 0.003 0.000 0.266 216 M C 1.978 178.246 176.300 -0.053 0.000 1.120 216 M CA 1.039 56.303 55.300 -0.061 0.000 1.166 216 M CB 0.108 32.676 32.600 -0.054 0.000 1.349 216 M HN 0.311 nan 8.290 nan 0.000 0.463 217 I N -3.092 117.440 120.570 -0.064 0.000 4.240 217 I HA 0.582 4.754 4.170 0.003 0.000 0.331 217 I C 0.491 176.583 176.117 -0.042 0.000 1.381 217 I CA -0.059 61.215 61.300 -0.044 0.000 1.136 217 I CB -0.087 37.896 38.000 -0.028 0.000 1.137 217 I HN 0.287 nan 8.210 nan 0.000 0.411 218 G N 2.353 111.116 108.800 -0.061 0.000 2.719 218 G HA2 -0.220 3.742 3.960 0.003 0.000 0.686 218 G HA3 -0.220 3.742 3.960 0.003 0.000 0.686 218 G C 0.106 174.982 174.900 -0.040 0.000 1.201 218 G CA 0.139 45.212 45.100 -0.045 0.000 0.768 218 G HN 0.499 nan 8.290 nan 0.000 0.629 219 E N 0.687 120.879 120.200 -0.013 0.000 2.058 219 E HA -0.098 4.254 4.350 0.003 0.000 0.194 219 E C 2.775 179.445 176.600 0.116 0.000 0.997 219 E CA 2.269 58.703 56.400 0.056 0.000 0.801 219 E CB -0.196 29.561 29.700 0.096 0.000 0.746 219 E HN 1.153 nan 8.360 nan 0.000 0.450 220 A N 0.953 123.819 122.820 0.076 0.000 1.877 220 A HA -0.194 4.128 4.320 0.003 0.000 0.216 220 A C 2.121 179.775 177.584 0.117 0.000 1.186 220 A CA 1.782 53.870 52.037 0.085 0.000 0.620 220 A CB -0.425 18.593 19.000 0.030 0.000 0.822 220 A HN 0.159 nan 8.150 nan 0.000 0.443 221 K N -0.556 119.892 120.400 0.079 0.000 2.148 221 K HA 0.015 4.337 4.320 0.003 0.000 0.204 221 K C 2.150 178.862 176.600 0.187 0.000 1.050 221 K CA 0.986 57.349 56.287 0.128 0.000 0.942 221 K CB -0.247 32.288 32.500 0.058 0.000 0.724 221 K HN 0.434 nan 8.250 nan 0.000 0.446 222 A N 1.195 124.089 122.820 0.124 0.000 1.873 222 A HA -0.174 4.148 4.320 0.003 0.000 0.215 222 A C 1.808 179.553 177.584 0.267 0.000 1.186 222 A CA 1.505 53.620 52.037 0.130 0.000 0.616 222 A CB -0.279 18.699 19.000 -0.037 0.000 0.823 222 A HN 0.191 nan 8.150 nan 0.000 0.442 223 K N -1.703 118.888 120.400 0.318 0.000 2.147 223 K HA -0.156 4.165 4.320 0.003 0.000 0.205 223 K C 1.940 178.679 176.600 0.232 0.000 1.049 223 K CA 1.600 58.052 56.287 0.275 0.000 0.936 223 K CB -0.350 32.282 32.500 0.221 0.000 0.722 223 K HN 0.636 nan 8.250 nan 0.000 0.446 224 Y N 1.718 122.088 120.300 0.116 0.000 2.114 224 Y HA -0.189 4.362 4.550 0.003 0.000 0.284 224 Y C 1.743 177.693 175.900 0.083 0.000 1.143 224 Y CA 1.386 59.553 58.100 0.112 0.000 1.135 224 Y CB -0.402 38.099 38.460 0.069 0.000 0.980 224 Y HN -0.098 nan 8.280 nan 0.000 0.499 225 L N -0.295 120.899 121.223 -0.048 0.000 2.046 225 L HA -0.226 4.116 4.340 0.003 0.000 0.208 225 L C 2.515 179.336 176.870 -0.083 0.000 1.077 225 L CA 1.502 56.234 54.840 -0.178 0.000 0.747 225 L CB -0.572 41.471 42.059 -0.027 0.000 0.896 225 L HN 0.295 nan 8.230 nan 0.000 0.432 226 I N -0.292 120.296 120.570 0.029 0.000 2.226 226 I HA -0.293 3.879 4.170 0.003 0.000 0.245 226 I C 2.826 178.960 176.117 0.029 0.000 1.100 226 I CA 1.565 62.895 61.300 0.051 0.000 1.374 226 I CB -0.312 37.755 38.000 0.112 0.000 1.057 226 I HN 0.360 nan 8.210 nan 0.000 0.413 227 S N 1.270 116.995 115.700 0.041 0.000 2.382 227 S HA -0.154 4.318 4.470 0.003 0.000 0.228 227 S C 2.005 176.646 174.600 0.069 0.000 1.027 227 S CA 0.991 59.232 58.200 0.069 0.000 0.991 227 S CB -0.825 62.454 63.200 0.132 0.000 0.823 227 S HN 0.407 nan 8.310 nan 0.000 0.469 228 L N 1.246 122.453 121.223 -0.026 0.000 2.056 228 L HA 0.016 4.358 4.340 0.003 0.000 0.207 228 L C 3.230 180.126 176.870 0.043 0.000 1.078 228 L CA 1.157 55.976 54.840 -0.034 0.000 0.749 228 L CB -0.822 41.053 42.059 -0.306 0.000 0.901 228 L HN 0.483 nan 8.230 nan 0.000 0.433 229 A N -0.004 122.817 122.820 0.002 0.000 1.933 229 A HA -0.182 4.140 4.320 0.003 0.000 0.218 229 A C 2.260 179.863 177.584 0.031 0.000 1.175 229 A CA 1.321 53.372 52.037 0.023 0.000 0.628 229 A CB -0.436 18.570 19.000 0.010 0.000 0.814 229 A HN 0.329 nan 8.150 nan 0.000 0.444 230 R N -0.971 119.548 120.500 0.031 0.000 2.323 230 R HA -0.004 4.337 4.340 0.003 0.000 0.198 230 R C 0.010 176.330 176.300 0.034 0.000 0.988 230 R CA 0.548 56.664 56.100 0.027 0.000 1.041 230 R CB -0.067 30.246 30.300 0.022 0.000 0.926 230 R HN 0.449 nan 8.270 nan 0.000 0.476 231 D N 1.147 121.580 120.400 0.055 0.000 2.772 231 D HA -0.184 4.458 4.640 0.003 0.000 0.233 231 D C -0.389 175.954 176.300 0.071 0.000 1.143 231 D CA 1.059 55.095 54.000 0.060 0.000 0.700 231 D CB -0.880 39.923 40.800 0.006 0.000 1.076 231 D HN 0.487 nan 8.370 nan 0.000 0.430 232 E N -0.849 119.406 120.200 0.092 0.000 2.660 232 E HA 0.022 4.374 4.350 0.003 0.000 0.216 232 E C 0.021 176.683 176.600 0.103 0.000 0.986 232 E CA -0.561 55.883 56.400 0.073 0.000 1.037 232 E CB 0.474 30.197 29.700 0.038 0.000 1.041 232 E HN 0.433 nan 8.360 nan 0.000 0.480 233 Y N 3.388 123.706 120.300 0.030 0.000 2.650 233 Y HA -0.020 4.532 4.550 0.003 0.000 0.331 233 Y C -0.104 175.821 175.900 0.042 0.000 1.165 233 Y CA 0.063 58.183 58.100 0.033 0.000 1.473 233 Y CB 0.240 38.718 38.460 0.031 0.000 1.224 233 Y HN -0.040 nan 8.280 nan 0.000 0.533 234 N N 5.999 124.430 118.700 -0.449 0.000 2.504 234 N HA 0.192 4.934 4.740 0.003 0.000 0.280 234 N C -1.896 173.299 175.510 -0.525 0.000 1.052 234 N CA -0.460 52.375 53.050 -0.357 0.000 0.887 234 N CB 1.295 39.689 38.487 -0.155 0.000 1.323 234 N HN 0.647 nan 8.380 nan 0.000 0.509 235 E N 3.459 123.363 120.200 -0.494 0.000 2.281 235 E HA 0.379 4.731 4.350 0.003 0.000 0.266 235 E C -2.465 174.041 176.600 -0.156 0.000 0.893 235 E CA -1.315 54.880 56.400 -0.342 0.000 0.798 235 E CB 2.742 32.212 29.700 -0.384 0.000 1.245 235 E HN 0.561 nan 8.360 nan 0.000 0.410 236 P HA 0.249 nan 4.420 nan 0.000 0.272 236 P C 0.001 177.274 177.300 -0.045 0.000 1.230 236 P CA -0.606 62.462 63.100 -0.053 0.000 0.788 236 P CB 0.975 32.651 31.700 -0.039 0.000 0.949 237 I N 1.173 121.736 120.570 -0.011 0.000 2.452 237 I HA 0.314 4.486 4.170 0.003 0.000 0.287 237 I C 1.330 177.459 176.117 0.019 0.000 1.079 237 I CA 0.738 62.044 61.300 0.009 0.000 1.387 237 I CB -0.486 37.554 38.000 0.067 0.000 1.404 237 I HN 0.474 nan 8.210 nan 0.000 0.522 238 R N 3.389 123.898 120.500 0.016 0.000 2.686 238 R HA 0.718 5.059 4.340 0.003 0.000 0.286 238 R C -0.126 176.199 176.300 0.042 0.000 0.969 238 R CA -0.794 55.320 56.100 0.024 0.000 0.898 238 R CB 0.446 30.750 30.300 0.007 0.000 1.183 238 R HN 0.594 nan 8.270 nan 0.000 0.456 239 T N 3.157 117.736 114.554 0.043 0.000 2.871 239 T HA 0.147 4.499 4.350 0.003 0.000 0.296 239 T C 0.219 174.948 174.700 0.047 0.000 0.998 239 T CA 0.450 62.579 62.100 0.049 0.000 1.162 239 T CB -0.088 68.805 68.868 0.041 0.000 0.947 239 T HN 0.461 nan 8.240 nan 0.000 0.536 240 R N 1.870 122.403 120.500 0.056 0.000 2.486 240 R HA 0.618 4.960 4.340 0.003 0.000 0.286 240 R C -0.935 175.398 176.300 0.056 0.000 0.999 240 R CA -0.645 55.488 56.100 0.055 0.000 0.993 240 R CB 1.200 31.538 30.300 0.063 0.000 1.084 240 R HN 0.366 nan 8.270 nan 0.000 0.487 241 V N 3.281 123.231 119.914 0.061 0.000 2.577 241 V HA 0.327 4.448 4.120 0.003 0.000 0.303 241 V C -0.012 176.142 176.094 0.100 0.000 1.042 241 V CA -0.913 61.432 62.300 0.074 0.000 0.872 241 V CB 1.751 33.620 31.823 0.077 0.000 0.998 241 V HN 0.696 nan 8.190 nan 0.000 0.423 242 R N 2.691 123.262 120.500 0.119 0.000 2.570 242 R HA 0.173 4.515 4.340 0.003 0.000 0.277 242 R C 0.597 177.060 176.300 0.273 0.000 1.039 242 R CA 0.363 56.563 56.100 0.166 0.000 1.065 242 R CB 0.520 30.915 30.300 0.159 0.000 0.964 242 R HN 0.682 nan 8.270 nan 0.000 0.428 243 K N 0.508 121.023 120.400 0.192 0.000 2.380 243 K HA 0.093 4.415 4.320 0.003 0.000 0.198 243 K C -0.445 176.114 176.600 -0.070 0.000 1.070 243 K CA 0.170 56.501 56.287 0.073 0.000 1.040 243 K CB 0.948 33.446 32.500 -0.003 0.000 0.903 243 K HN 0.670 nan 8.250 nan 0.000 0.549 244 S N -0.054 115.715 115.700 0.115 0.000 2.556 244 S HA 0.654 5.126 4.470 0.003 0.000 0.271 244 S C -0.999 173.762 174.600 0.268 0.000 1.135 244 S CA -0.936 57.327 58.200 0.104 0.000 0.858 244 S CB 1.611 64.815 63.200 0.006 0.000 1.114 244 S HN 0.032 nan 8.310 nan 0.000 0.468 245 I N 1.126 121.893 120.570 0.329 0.000 2.644 245 I HA 0.739 4.910 4.170 0.003 0.000 0.291 245 I C 0.287 176.570 176.117 0.276 0.000 1.180 245 I CA -0.225 61.243 61.300 0.280 0.000 1.040 245 I CB 2.295 40.460 38.000 0.275 0.000 1.255 245 I HN 1.086 nan 8.210 nan 0.000 0.422 246 G N 3.673 112.591 108.800 0.198 0.000 2.749 246 G HA2 0.838 4.800 3.960 0.003 0.000 0.300 246 G HA3 0.838 4.800 3.960 0.003 0.000 0.300 246 G C -1.947 173.048 174.900 0.159 0.000 1.352 246 G CA -0.664 44.545 45.100 0.181 0.000 0.789 246 G HN 0.507 nan 8.290 nan 0.000 0.509 247 R N -0.760 119.821 120.500 0.135 0.000 2.536 247 R HA 0.613 4.955 4.340 0.003 0.000 0.269 247 R C -2.078 174.277 176.300 0.091 0.000 1.113 247 R CA -0.639 55.536 56.100 0.124 0.000 0.948 247 R CB 1.368 31.763 30.300 0.159 0.000 1.237 247 R HN 0.680 nan 8.270 nan 0.000 0.441 248 I N 5.886 126.499 120.570 0.072 0.000 2.582 248 I HA 0.650 4.821 4.170 0.003 0.000 0.292 248 I C -1.163 174.984 176.117 0.050 0.000 1.066 248 I CA -0.738 60.591 61.300 0.048 0.000 1.053 248 I CB 2.149 40.164 38.000 0.024 0.000 1.241 248 I HN 0.622 nan 8.210 nan 0.000 0.421 249 V N 3.273 123.211 119.914 0.041 0.000 3.001 249 V HA 0.682 4.804 4.120 0.003 0.000 0.314 249 V C -0.216 175.859 176.094 -0.032 0.000 1.099 249 V CA -0.512 61.814 62.300 0.044 0.000 0.989 249 V CB 1.641 33.538 31.823 0.123 0.000 1.040 249 V HN 0.754 nan 8.190 nan 0.000 0.434 250 T N 4.311 118.841 114.554 -0.039 0.000 2.837 250 T HA 0.566 4.917 4.350 0.003 0.000 0.285 250 T C -0.006 174.548 174.700 -0.243 0.000 0.984 250 T CA -0.268 61.764 62.100 -0.113 0.000 1.049 250 T CB 0.902 69.735 68.868 -0.059 0.000 0.947 250 T HN 0.684 nan 8.240 nan 0.000 0.472 251 M N 2.540 121.879 119.600 -0.435 0.000 2.274 251 M HA 0.291 4.773 4.480 0.003 0.000 0.344 251 M C 1.608 177.777 176.300 -0.219 0.000 1.161 251 M CA -0.707 54.137 55.300 -0.759 0.000 1.126 251 M CB 0.926 33.025 32.600 -0.835 0.000 1.522 251 M HN 0.481 nan 8.290 nan 0.000 0.461 252 K N 1.992 122.391 120.400 -0.002 0.000 2.113 252 K HA -0.127 4.195 4.320 0.003 0.000 0.208 252 K C 0.290 176.922 176.600 0.053 0.000 1.047 252 K CA 1.615 57.959 56.287 0.094 0.000 0.928 252 K CB 0.217 32.822 32.500 0.174 0.000 0.716 252 K HN 0.725 nan 8.250 nan 0.000 0.446 253 R N -0.689 119.821 120.500 0.017 0.000 2.668 253 R HA 0.338 4.680 4.340 0.003 0.000 0.272 253 R C -1.218 175.066 176.300 -0.026 0.000 1.019 253 R CA -0.936 55.172 56.100 0.013 0.000 0.894 253 R CB 0.574 30.895 30.300 0.036 0.000 1.228 253 R HN -0.196 nan 8.270 nan 0.000 0.460 254 N N 0.776 119.464 118.700 -0.021 0.000 2.374 254 N HA 0.181 4.923 4.740 0.003 0.000 0.241 254 N C -0.682 174.814 175.510 -0.023 0.000 1.262 254 N CA 0.374 53.404 53.050 -0.033 0.000 0.880 254 N CB 1.049 39.525 38.487 -0.019 0.000 1.105 254 N HN 0.659 nan 8.380 nan 0.000 0.438 255 S N -0.438 115.244 115.700 -0.030 0.000 2.597 255 S HA 0.484 4.956 4.470 0.003 0.000 0.274 255 S C -1.266 173.323 174.600 -0.018 0.000 1.132 255 S CA -0.923 57.268 58.200 -0.015 0.000 0.835 255 S CB 0.712 63.912 63.200 -0.001 0.000 1.092 255 S HN 0.732 nan 8.310 nan 0.000 0.457 256 R N 1.797 122.292 120.500 -0.009 0.000 2.637 256 R HA 0.361 4.703 4.340 0.003 0.000 0.446 256 R C -0.425 175.873 176.300 -0.003 0.000 1.024 256 R CA -0.683 55.411 56.100 -0.009 0.000 1.080 256 R CB -0.194 30.101 30.300 -0.008 0.000 1.421 256 R HN 0.376 nan 8.270 nan 0.000 0.593 257 N N 1.888 120.589 118.700 0.001 0.000 2.457 257 N HA 0.042 4.784 4.740 0.003 0.000 0.250 257 N C 0.719 176.230 175.510 0.002 0.000 0.982 257 N CA -0.295 52.758 53.050 0.006 0.000 0.941 257 N CB 1.584 40.079 38.487 0.013 0.000 1.120 257 N HN 0.194 nan 8.380 nan 0.000 0.505 258 L N 4.364 125.586 121.223 -0.002 0.000 1.997 258 L HA -0.158 4.184 4.340 0.003 0.000 0.216 258 L C 1.844 178.700 176.870 -0.023 0.000 1.074 258 L CA 1.951 56.783 54.840 -0.013 0.000 0.763 258 L CB -0.340 41.717 42.059 -0.003 0.000 0.890 258 L HN 0.576 nan 8.230 nan 0.000 0.434 259 E N -0.496 119.701 120.200 -0.006 0.000 2.204 259 E HA -0.252 4.099 4.350 0.003 0.000 0.194 259 E C 2.079 178.675 176.600 -0.006 0.000 0.989 259 E CA 1.217 57.614 56.400 -0.006 0.000 0.824 259 E CB -0.064 29.643 29.700 0.013 0.000 0.756 259 E HN 0.729 nan 8.360 nan 0.000 0.477 260 E N 0.251 120.460 120.200 0.016 0.000 2.230 260 E HA -0.038 4.314 4.350 0.003 0.000 0.192 260 E C 2.008 178.674 176.600 0.110 0.000 0.987 260 E CA 0.250 56.682 56.400 0.054 0.000 0.841 260 E CB 0.136 29.873 29.700 0.063 0.000 0.783 260 E HN 0.181 nan 8.360 nan 0.000 0.481 261 I N 0.644 121.248 120.570 0.057 0.000 2.480 261 I HA -0.165 4.007 4.170 0.003 0.000 0.251 261 I C 2.305 178.417 176.117 -0.009 0.000 1.124 261 I CA 0.520 61.866 61.300 0.077 0.000 1.444 261 I CB -0.149 37.846 38.000 -0.009 0.000 1.098 261 I HN 0.006 nan 8.210 nan 0.000 0.428 262 K N 0.929 121.218 120.400 -0.185 0.000 2.052 262 K HA -0.230 4.092 4.320 0.003 0.000 0.215 262 K C -0.380 175.850 176.600 -0.618 0.000 1.053 262 K CA 2.167 58.121 56.287 -0.555 0.000 0.934 262 K CB -1.413 30.774 32.500 -0.521 0.000 0.717 262 K HN 0.249 nan 8.250 nan 0.000 0.450 263 P HA -0.174 nan 4.420 nan 0.000 0.216 263 P C 0.925 178.136 177.300 -0.147 0.000 1.153 263 P CA 1.421 64.416 63.100 -0.176 0.000 0.858 263 P CB -0.053 31.500 31.700 -0.244 0.000 0.789 264 Y N -1.277 118.974 120.300 -0.081 0.000 2.200 264 Y HA -0.114 4.437 4.550 0.001 0.000 0.290 264 Y C 2.298 178.169 175.900 -0.048 0.000 1.137 264 Y CA 0.743 58.819 58.100 -0.040 0.000 1.163 264 Y CB -1.352 37.083 38.460 -0.042 0.000 0.988 264 Y HN -0.136 nan 8.280 nan 0.000 0.518 265 L N -0.917 120.325 121.223 0.032 0.000 2.017 265 L HA -0.208 4.134 4.340 0.003 0.000 0.208 265 L C 1.912 178.808 176.870 0.044 0.000 1.073 265 L CA 1.788 56.607 54.840 -0.034 0.000 0.745 265 L CB -0.894 41.053 42.059 -0.186 0.000 0.894 265 L HN 0.064 nan 8.230 nan 0.000 0.432 266 F N 0.110 120.003 119.950 -0.094 0.000 2.186 266 F HA -0.081 4.448 4.527 0.003 0.000 0.299 266 F C 2.639 178.388 175.800 -0.084 0.000 1.090 266 F CA 1.053 58.900 58.000 -0.254 0.000 1.307 266 F CB -1.093 37.824 39.000 -0.139 0.000 1.019 266 F HN 0.091 nan 8.300 nan 0.000 0.489 267 R N 0.076 120.690 120.500 0.190 0.000 2.096 267 R HA -0.095 4.247 4.340 0.003 0.000 0.235 267 R C 2.396 178.790 176.300 0.155 0.000 1.127 267 R CA 1.227 57.416 56.100 0.149 0.000 0.968 267 R CB -0.712 29.649 30.300 0.101 0.000 0.861 267 R HN 0.250 nan 8.270 nan 0.000 0.440 268 A N 1.082 123.995 122.820 0.156 0.000 1.930 268 A HA -0.107 4.215 4.320 0.003 0.000 0.217 268 A C 2.107 179.830 177.584 0.232 0.000 1.175 268 A CA 1.062 53.201 52.037 0.169 0.000 0.627 268 A CB -0.377 18.705 19.000 0.137 0.000 0.815 268 A HN 0.169 nan 8.150 nan 0.000 0.443 269 I N -0.494 120.211 120.570 0.224 0.000 2.202 269 I HA -0.198 3.973 4.170 0.003 0.000 0.242 269 I C 2.474 178.815 176.117 0.373 0.000 1.091 269 I CA 1.130 62.635 61.300 0.341 0.000 1.368 269 I CB -0.384 37.692 38.000 0.126 0.000 1.058 269 I HN 0.277 nan 8.210 nan 0.000 0.410 270 E N 1.068 121.421 120.200 0.255 0.000 2.058 270 E HA -0.250 4.102 4.350 0.003 0.000 0.194 270 E C 2.040 178.806 176.600 0.276 0.000 0.997 270 E CA 1.498 58.051 56.400 0.254 0.000 0.801 270 E CB -0.301 29.513 29.700 0.191 0.000 0.746 270 E HN 0.575 nan 8.360 nan 0.000 0.450 271 E N 0.402 120.744 120.200 0.236 0.000 2.106 271 E HA -0.083 4.269 4.350 0.003 0.000 0.192 271 E C 2.227 179.003 176.600 0.293 0.000 0.984 271 E CA 0.867 57.407 56.400 0.234 0.000 0.806 271 E CB -0.012 29.789 29.700 0.169 0.000 0.750 271 E HN 0.039 nan 8.360 nan 0.000 0.458 272 S N 0.308 116.193 115.700 0.307 0.000 2.356 272 S HA -0.156 4.316 4.470 0.003 0.000 0.223 272 S C 1.736 176.399 174.600 0.105 0.000 1.032 272 S CA 1.012 59.384 58.200 0.287 0.000 1.005 272 S CB -0.317 63.203 63.200 0.533 0.000 0.867 272 S HN 0.313 nan 8.310 nan 0.000 0.449 273 Y N -0.037 120.301 120.300 0.064 0.000 2.224 273 Y HA -0.172 4.379 4.550 0.003 0.000 0.289 273 Y C 2.302 178.213 175.900 0.019 0.000 1.146 273 Y CA 1.560 59.634 58.100 -0.043 0.000 1.182 273 Y CB -0.444 37.998 38.460 -0.029 0.000 0.983 273 Y HN 0.348 nan 8.280 nan 0.000 0.524 274 Y N 1.121 121.495 120.300 0.123 0.000 2.181 274 Y HA -0.243 4.309 4.550 0.004 0.000 0.288 274 Y C 2.023 177.932 175.900 0.015 0.000 1.146 274 Y CA 1.694 59.833 58.100 0.065 0.000 1.164 274 Y CB -0.291 38.211 38.460 0.070 0.000 0.982 274 Y HN -0.079 nan 8.280 nan 0.000 0.515 275 K N -0.026 120.367 120.400 -0.012 0.000 2.288 275 K HA -0.071 4.251 4.320 0.003 0.000 0.201 275 K C 2.001 178.500 176.600 -0.168 0.000 1.048 275 K CA 1.003 57.232 56.287 -0.097 0.000 0.956 275 K CB -0.140 32.397 32.500 0.062 0.000 0.746 275 K HN 0.401 nan 8.250 nan 0.000 0.461 276 L N 0.748 121.846 121.223 -0.208 0.000 2.056 276 L HA -0.131 4.211 4.340 0.003 0.000 0.207 276 L C 0.293 176.985 176.870 -0.298 0.000 1.078 276 L CA 0.554 55.210 54.840 -0.307 0.000 0.749 276 L CB -0.569 41.227 42.059 -0.439 0.000 0.901 276 L HN 0.303 nan 8.230 nan 0.000 0.433 277 D N 0.933 121.179 120.400 -0.256 0.000 3.091 277 D HA -0.243 4.399 4.640 0.003 0.000 0.215 277 D C 0.582 176.770 176.300 -0.187 0.000 1.214 277 D CA 0.632 54.499 54.000 -0.223 0.000 0.870 277 D CB -0.173 40.473 40.800 -0.256 0.000 0.874 277 D HN 0.291 nan 8.370 nan 0.000 0.393 278 K N -0.810 119.500 120.400 -0.151 0.000 3.578 278 K HA -0.235 4.087 4.320 0.003 0.000 0.268 278 K C 0.577 177.085 176.600 -0.154 0.000 0.986 278 K CA 1.297 57.511 56.287 -0.123 0.000 1.133 278 K CB -1.469 30.968 32.500 -0.105 0.000 1.317 278 K HN 0.626 nan 8.250 nan 0.000 0.517 279 R N 1.413 121.759 120.500 -0.257 0.000 2.442 279 R HA 0.245 4.587 4.340 0.003 0.000 0.291 279 R C 0.328 176.488 176.300 -0.233 0.000 1.069 279 R CA -0.059 55.830 56.100 -0.351 0.000 1.022 279 R CB 0.393 30.220 30.300 -0.787 0.000 0.976 279 R HN 0.015 nan 8.270 nan 0.000 0.443 280 I N 6.301 126.835 120.570 -0.060 0.000 2.330 280 I HA 0.290 4.462 4.170 0.003 0.000 0.289 280 I C -2.078 174.168 176.117 0.215 0.000 1.001 280 I CA -2.851 58.472 61.300 0.038 0.000 1.193 280 I CB 1.313 39.346 38.000 0.056 0.000 1.345 280 I HN 0.382 nan 8.210 nan 0.000 0.461 281 P HA 0.339 nan 4.420 nan 0.000 0.286 281 P C -0.260 177.166 177.300 0.209 0.000 1.261 281 P CA -0.542 62.756 63.100 0.331 0.000 0.821 281 P CB 1.851 33.775 31.700 0.374 0.000 1.013 282 K N 0.481 120.981 120.400 0.166 0.000 2.355 282 K HA 0.384 4.706 4.320 0.003 0.000 0.198 282 K C 0.517 177.243 176.600 0.210 0.000 1.039 282 K CA 0.020 56.399 56.287 0.154 0.000 1.075 282 K CB 0.842 33.403 32.500 0.103 0.000 0.870 282 K HN 0.499 nan 8.250 nan 0.000 0.540 283 A N 1.622 124.557 122.820 0.192 0.000 2.414 283 A HA 0.662 4.984 4.320 0.003 0.000 0.306 283 A C -1.361 176.342 177.584 0.198 0.000 1.054 283 A CA -0.693 51.439 52.037 0.158 0.000 0.724 283 A CB 1.246 20.289 19.000 0.071 0.000 1.267 283 A HN 0.226 nan 8.150 nan 0.000 0.418 284 I N 1.828 122.445 120.570 0.078 0.000 2.582 284 I HA 0.554 4.726 4.170 0.003 0.000 0.292 284 I C -1.374 174.579 176.117 -0.274 0.000 1.066 284 I CA -0.442 60.813 61.300 -0.076 0.000 1.053 284 I CB 1.568 39.623 38.000 0.093 0.000 1.241 284 I HN 0.749 nan 8.210 nan 0.000 0.421 285 H N 5.990 124.929 119.070 -0.219 0.000 2.600 285 H HA 0.418 4.976 4.556 0.003 0.000 0.357 285 H C -1.117 174.119 175.328 -0.153 0.000 1.106 285 H CA -0.607 55.358 56.048 -0.139 0.000 1.193 285 H CB 2.596 32.286 29.762 -0.119 0.000 1.594 285 H HN 0.286 nan 8.280 nan 0.000 0.526 286 V N 4.135 124.053 119.914 0.006 0.000 2.439 286 V HA 0.185 4.307 4.120 0.003 0.000 0.282 286 V C 0.059 176.159 176.094 0.011 0.000 1.039 286 V CA -0.559 61.735 62.300 -0.010 0.000 0.913 286 V CB 1.629 33.449 31.823 -0.006 0.000 0.983 286 V HN 0.416 nan 8.190 nan 0.000 0.460 287 V N 4.273 124.184 119.914 -0.005 0.000 2.487 287 V HA 0.837 4.959 4.120 0.003 0.000 0.298 287 V C 0.143 176.228 176.094 -0.015 0.000 1.028 287 V CA -0.496 61.799 62.300 -0.008 0.000 0.860 287 V CB 1.663 33.475 31.823 -0.018 0.000 0.991 287 V HN 0.976 nan 8.190 nan 0.000 0.427 288 A N 4.330 127.139 122.820 -0.017 0.000 2.355 288 A HA 0.873 5.195 4.320 0.003 0.000 0.317 288 A C -0.965 176.604 177.584 -0.025 0.000 1.094 288 A CA -0.586 51.435 52.037 -0.025 0.000 0.764 288 A CB 1.849 20.834 19.000 -0.025 0.000 1.230 288 A HN 0.642 nan 8.150 nan 0.000 0.448 289 V N 3.061 122.956 119.914 -0.031 0.000 2.347 289 V HA 0.422 4.543 4.120 0.003 0.000 0.280 289 V C 0.888 176.964 176.094 -0.030 0.000 1.021 289 V CA -0.066 62.218 62.300 -0.028 0.000 0.847 289 V CB 1.185 32.991 31.823 -0.027 0.000 0.990 289 V HN 1.113 nan 8.190 nan 0.000 0.444 290 T N 1.180 115.720 114.554 -0.023 0.000 2.766 290 T HA 0.147 4.499 4.350 0.003 0.000 0.295 290 T C 1.303 175.991 174.700 -0.019 0.000 1.024 290 T CA 0.160 62.247 62.100 -0.022 0.000 1.018 290 T CB 0.714 69.572 68.868 -0.017 0.000 1.002 290 T HN 0.829 nan 8.240 nan 0.000 0.532 291 E N 0.882 121.072 120.200 -0.017 0.000 2.097 291 E HA -0.237 4.115 4.350 0.003 0.000 0.196 291 E C 1.022 177.618 176.600 -0.006 0.000 1.000 291 E CA 1.579 57.972 56.400 -0.011 0.000 0.804 291 E CB -0.491 29.203 29.700 -0.009 0.000 0.740 291 E HN 0.837 nan 8.360 nan 0.000 0.454 292 D N 1.374 121.769 120.400 -0.007 0.000 2.324 292 D HA -0.032 4.609 4.640 0.003 0.000 0.235 292 D C 0.936 177.232 176.300 -0.006 0.000 1.095 292 D CA 0.063 54.060 54.000 -0.005 0.000 0.871 292 D CB -0.217 40.579 40.800 -0.006 0.000 0.906 292 D HN 0.423 nan 8.370 nan 0.000 0.522 293 L N -1.519 119.699 121.223 -0.008 0.000 4.759 293 L HA -0.211 4.131 4.340 0.003 0.000 0.419 293 L C -0.343 176.520 176.870 -0.012 0.000 1.093 293 L CA 0.440 55.274 54.840 -0.009 0.000 1.037 293 L CB -1.766 40.290 42.059 -0.005 0.000 2.095 293 L HN 0.061 nan 8.230 nan 0.000 0.739 294 D N 0.480 120.873 120.400 -0.012 0.000 2.358 294 D HA 0.586 5.228 4.640 0.003 0.000 0.244 294 D C 0.333 176.624 176.300 -0.016 0.000 1.163 294 D CA 0.086 54.078 54.000 -0.014 0.000 0.945 294 D CB 0.914 41.707 40.800 -0.013 0.000 1.152 294 D HN 0.121 nan 8.370 nan 0.000 0.451 295 I N 1.234 121.794 120.570 -0.017 0.000 2.389 295 I HA 0.285 4.457 4.170 0.003 0.000 0.288 295 I C -0.622 175.484 176.117 -0.018 0.000 0.999 295 I CA -0.796 60.492 61.300 -0.019 0.000 1.129 295 I CB 1.635 39.621 38.000 -0.022 0.000 1.288 295 I HN -0.105 nan 8.210 nan 0.000 0.444 296 V N 4.797 124.702 119.914 -0.016 0.000 2.680 296 V HA 0.690 4.812 4.120 0.003 0.000 0.309 296 V C -0.185 175.906 176.094 -0.006 0.000 1.052 296 V CA -0.421 61.872 62.300 -0.011 0.000 0.908 296 V CB 2.093 33.910 31.823 -0.010 0.000 1.001 296 V HN 0.890 nan 8.190 nan 0.000 0.431 297 S N 4.447 120.150 115.700 0.005 0.000 2.550 297 S HA 0.840 5.312 4.470 0.003 0.000 0.270 297 S C -1.370 173.262 174.600 0.054 0.000 1.145 297 S CA -1.093 57.124 58.200 0.028 0.000 0.852 297 S CB 2.710 65.924 63.200 0.024 0.000 1.119 297 S HN 0.562 nan 8.310 nan 0.000 0.465 298 R N 0.706 121.247 120.500 0.069 0.000 2.564 298 R HA 0.734 5.076 4.340 0.003 0.000 0.284 298 R C -0.093 176.201 176.300 -0.009 0.000 1.031 298 R CA -0.341 55.782 56.100 0.038 0.000 0.904 298 R CB 1.724 32.024 30.300 -0.000 0.000 1.199 298 R HN 1.044 nan 8.270 nan 0.000 0.443 299 G N 0.785 109.505 108.800 -0.134 0.000 2.816 299 G HA2 0.749 4.711 3.960 0.003 0.000 0.288 299 G HA3 0.749 4.711 3.960 0.003 0.000 0.288 299 G C -1.288 173.376 174.900 -0.395 0.000 1.334 299 G CA -0.588 44.169 45.100 -0.571 0.000 0.978 299 G HN 0.359 nan 8.290 nan 0.000 0.493 300 R N -0.613 119.639 120.500 -0.414 0.000 2.584 300 R HA 0.540 4.882 4.340 0.003 0.000 0.276 300 R C -1.467 174.657 176.300 -0.293 0.000 1.046 300 R CA -0.438 55.465 56.100 -0.328 0.000 0.906 300 R CB 1.941 32.039 30.300 -0.336 0.000 1.215 300 R HN 0.527 nan 8.270 nan 0.000 0.449 301 T N 4.371 118.750 114.554 -0.293 0.000 2.794 301 T HA 0.494 4.846 4.350 0.003 0.000 0.280 301 T C -0.938 173.597 174.700 -0.275 0.000 0.987 301 T CA -0.143 61.863 62.100 -0.157 0.000 0.993 301 T CB 0.396 69.211 68.868 -0.088 0.000 0.939 301 T HN 0.252 nan 8.240 nan 0.000 0.449 302 F N 3.685 123.556 119.950 -0.132 0.000 2.470 302 F HA 0.410 4.939 4.527 0.003 0.000 0.329 302 F C -1.272 174.388 175.800 -0.234 0.000 1.072 302 F CA -2.425 55.424 58.000 -0.251 0.000 0.989 302 F CB 1.376 40.066 39.000 -0.515 0.000 1.193 302 F HN 0.346 nan 8.300 nan 0.000 0.481 303 P HA -0.029 nan 4.420 nan 0.000 0.249 303 P C -0.619 176.744 177.300 0.105 0.000 1.241 303 P CA 1.035 64.168 63.100 0.055 0.000 0.781 303 P CB -0.190 31.574 31.700 0.106 0.000 1.088 304 H N -3.219 115.957 119.070 0.177 0.000 2.942 304 H HA 0.543 5.101 4.556 0.003 0.000 0.316 304 H C -0.276 175.110 175.328 0.095 0.000 1.323 304 H CA -1.001 55.112 56.048 0.109 0.000 1.144 304 H CB 0.549 30.354 29.762 0.072 0.000 1.866 304 H HN -0.152 nan 8.280 nan 0.000 0.545 305 G N 0.305 109.251 108.800 0.244 0.000 2.544 305 G HA2 0.393 4.354 3.960 0.003 0.000 0.242 305 G HA3 0.393 4.354 3.960 0.003 0.000 0.242 305 G C -0.186 174.802 174.900 0.147 0.000 1.247 305 G CA -0.664 44.532 45.100 0.160 0.000 0.840 305 G HN 0.493 nan 8.290 nan 0.000 0.578 306 I N 1.861 122.474 120.570 0.073 0.000 2.297 306 I HA 0.157 4.329 4.170 0.003 0.000 0.291 306 I C 0.976 177.161 176.117 0.113 0.000 1.033 306 I CA -0.435 60.870 61.300 0.008 0.000 1.253 306 I CB 1.208 39.260 38.000 0.086 0.000 1.396 306 I HN 0.555 nan 8.210 nan 0.000 0.476 307 S N 5.460 121.182 115.700 0.036 0.000 2.600 307 S HA 0.152 4.624 4.470 0.003 0.000 0.265 307 S C 1.108 175.663 174.600 -0.075 0.000 1.325 307 S CA -0.542 57.665 58.200 0.011 0.000 1.002 307 S CB 1.506 64.677 63.200 -0.049 0.000 0.921 307 S HN 0.738 nan 8.310 nan 0.000 0.554 308 K N 0.530 120.732 120.400 -0.331 0.000 2.097 308 K HA -0.164 4.158 4.320 0.003 0.000 0.206 308 K C 1.640 178.125 176.600 -0.192 0.000 1.049 308 K CA 1.793 57.698 56.287 -0.637 0.000 0.933 308 K CB -0.279 31.769 32.500 -0.753 0.000 0.717 308 K HN 0.735 nan 8.250 nan 0.000 0.442 309 E N -0.391 119.700 120.200 -0.181 0.000 2.106 309 E HA -0.105 4.247 4.350 0.003 0.000 0.192 309 E C 1.842 178.433 176.600 -0.015 0.000 0.984 309 E CA 1.618 57.930 56.400 -0.148 0.000 0.806 309 E CB -0.195 29.407 29.700 -0.164 0.000 0.750 309 E HN 0.240 nan 8.360 nan 0.000 0.458 310 T N 0.318 114.863 114.554 -0.015 0.000 2.867 310 T HA -0.075 4.277 4.350 0.003 0.000 0.268 310 T C 1.898 176.666 174.700 0.113 0.000 1.057 310 T CA 1.057 63.163 62.100 0.011 0.000 1.136 310 T CB -0.238 68.562 68.868 -0.114 0.000 0.874 310 T HN 0.277 nan 8.240 nan 0.000 0.466 311 A N 0.293 123.217 122.820 0.174 0.000 1.898 311 A HA -0.056 4.266 4.320 0.003 0.000 0.216 311 A C 1.994 179.756 177.584 0.296 0.000 1.181 311 A CA 1.241 53.480 52.037 0.338 0.000 0.620 311 A CB -1.005 18.287 19.000 0.486 0.000 0.819 311 A HN 0.555 nan 8.150 nan 0.000 0.442 312 Y N 1.314 121.650 120.300 0.060 0.000 2.097 312 Y HA -0.282 4.270 4.550 0.003 0.000 0.282 312 Y C 3.275 179.255 175.900 0.133 0.000 1.152 312 Y CA 2.191 60.301 58.100 0.016 0.000 1.136 312 Y CB -0.185 38.107 38.460 -0.280 0.000 0.975 312 Y HN 0.511 nan 8.280 nan 0.000 0.498 313 S N -0.464 115.388 115.700 0.252 0.000 2.368 313 S HA -0.214 4.257 4.470 0.003 0.000 0.224 313 S C 1.836 176.563 174.600 0.210 0.000 1.029 313 S CA 1.387 59.711 58.200 0.208 0.000 0.988 313 S CB -0.446 62.840 63.200 0.143 0.000 0.838 313 S HN 0.412 nan 8.310 nan 0.000 0.462 314 E N 2.422 122.759 120.200 0.228 0.000 2.150 314 E HA -0.097 4.255 4.350 0.003 0.000 0.193 314 E C 2.136 178.847 176.600 0.184 0.000 0.985 314 E CA 1.383 57.925 56.400 0.236 0.000 0.814 314 E CB -0.538 29.378 29.700 0.359 0.000 0.752 314 E HN 0.725 nan 8.360 nan 0.000 0.466 315 S N -0.819 115.000 115.700 0.198 0.000 2.382 315 S HA -0.143 4.329 4.470 0.003 0.000 0.228 315 S C 2.093 176.767 174.600 0.123 0.000 1.027 315 S CA 1.241 59.530 58.200 0.148 0.000 0.991 315 S CB -0.673 62.627 63.200 0.167 0.000 0.823 315 S HN 0.126 nan 8.310 nan 0.000 0.469 316 V N 2.571 122.587 119.914 0.171 0.000 2.307 316 V HA -0.150 3.972 4.120 0.003 0.000 0.245 316 V C 2.676 178.821 176.094 0.086 0.000 1.045 316 V CA 2.041 64.417 62.300 0.127 0.000 1.024 316 V CB -0.710 31.225 31.823 0.187 0.000 0.651 316 V HN 0.522 nan 8.190 nan 0.000 0.449 317 K N -0.021 120.437 120.400 0.096 0.000 2.097 317 K HA -0.117 4.205 4.320 0.003 0.000 0.206 317 K C 2.075 178.699 176.600 0.040 0.000 1.049 317 K CA 1.323 57.650 56.287 0.066 0.000 0.933 317 K CB -0.316 32.227 32.500 0.072 0.000 0.717 317 K HN 0.370 nan 8.250 nan 0.000 0.442 318 L N 0.600 121.847 121.223 0.040 0.000 2.109 318 L HA -0.135 4.206 4.340 0.003 0.000 0.207 318 L C 2.377 179.254 176.870 0.011 0.000 1.086 318 L CA 0.310 55.158 54.840 0.014 0.000 0.760 318 L CB -0.346 41.715 42.059 0.003 0.000 0.910 318 L HN 0.147 nan 8.230 nan 0.000 0.437 319 L N -0.398 120.835 121.223 0.016 0.000 2.093 319 L HA -0.188 4.153 4.340 0.003 0.000 0.208 319 L C 2.476 179.348 176.870 0.003 0.000 1.085 319 L CA 1.693 56.534 54.840 0.003 0.000 0.755 319 L CB -0.586 41.468 42.059 -0.008 0.000 0.904 319 L HN 0.219 nan 8.230 nan 0.000 0.435 320 Q N -0.381 119.426 119.800 0.012 0.000 2.084 320 Q HA -0.275 4.067 4.340 0.003 0.000 0.202 320 Q C 2.267 178.271 176.000 0.007 0.000 0.978 320 Q CA 1.956 57.766 55.803 0.012 0.000 0.844 320 Q CB -0.180 28.571 28.738 0.021 0.000 0.898 320 Q HN 0.529 nan 8.270 nan 0.000 0.426 321 K N 0.691 121.095 120.400 0.007 0.000 2.097 321 K HA -0.143 4.179 4.320 0.003 0.000 0.206 321 K C 1.887 178.487 176.600 -0.001 0.000 1.049 321 K CA 0.932 57.220 56.287 0.001 0.000 0.933 321 K CB -0.015 32.484 32.500 -0.003 0.000 0.717 321 K HN 0.185 nan 8.250 nan 0.000 0.442 322 I N 0.753 121.322 120.570 -0.001 0.000 2.252 322 I HA -0.259 3.913 4.170 0.003 0.000 0.245 322 I C 1.930 178.044 176.117 -0.005 0.000 1.102 322 I CA 0.519 61.816 61.300 -0.004 0.000 1.385 322 I CB -0.093 37.904 38.000 -0.005 0.000 1.064 322 I HN 0.155 nan 8.210 nan 0.000 0.414 323 L N 0.474 121.695 121.223 -0.004 0.000 2.072 323 L HA -0.146 4.196 4.340 0.003 0.000 0.205 323 L C 2.342 179.211 176.870 -0.002 0.000 1.079 323 L CA 1.732 56.569 54.840 -0.004 0.000 0.752 323 L CB -1.025 41.032 42.059 -0.003 0.000 0.906 323 L HN 0.225 nan 8.230 nan 0.000 0.436 324 E N -0.667 119.533 120.200 -0.000 0.000 2.268 324 E HA -0.171 4.180 4.350 0.003 0.000 0.195 324 E C 1.550 178.150 176.600 -0.001 0.000 0.995 324 E CA 0.908 57.308 56.400 0.001 0.000 0.836 324 E CB 0.135 29.836 29.700 0.002 0.000 0.763 324 E HN 0.577 nan 8.360 nan 0.000 0.491 325 E N -0.077 120.122 120.200 -0.002 0.000 2.460 325 E HA 0.042 4.394 4.350 0.003 0.000 0.200 325 E C 0.118 176.716 176.600 -0.004 0.000 1.011 325 E CA -0.014 56.384 56.400 -0.003 0.000 0.912 325 E CB 0.638 30.336 29.700 -0.004 0.000 0.953 325 E HN 0.024 nan 8.360 nan 0.000 0.494 326 D N -0.507 119.891 120.400 -0.005 0.000 2.619 326 D HA 0.192 4.834 4.640 0.003 0.000 0.241 326 D C 0.143 176.440 176.300 -0.006 0.000 1.087 326 D CA 0.169 54.166 54.000 -0.006 0.000 0.851 326 D CB 1.753 42.549 40.800 -0.007 0.000 1.474 326 D HN 0.028 nan 8.370 nan 0.000 0.478 327 E N 2.736 122.933 120.200 -0.006 0.000 2.452 327 E HA 0.083 4.435 4.350 0.003 0.000 0.197 327 E C 0.922 177.519 176.600 -0.006 0.000 1.022 327 E CA 0.132 56.529 56.400 -0.005 0.000 0.890 327 E CB 0.045 29.743 29.700 -0.004 0.000 0.918 327 E HN 0.399 nan 8.360 nan 0.000 0.496 328 R N 0.334 120.829 120.500 -0.008 0.000 2.637 328 R HA 0.430 4.772 4.340 0.003 0.000 0.269 328 R C 0.012 176.305 176.300 -0.012 0.000 1.089 328 R CA -0.414 55.680 56.100 -0.009 0.000 1.177 328 R CB 0.704 30.998 30.300 -0.010 0.000 1.091 328 R HN 0.083 nan 8.270 nan 0.000 0.540 329 K N 1.064 121.456 120.400 -0.013 0.000 2.154 329 K HA 0.270 4.591 4.320 0.003 0.000 0.264 329 K C -0.084 176.501 176.600 -0.024 0.000 1.008 329 K CA -0.231 56.046 56.287 -0.016 0.000 0.937 329 K CB 0.761 33.252 32.500 -0.014 0.000 1.002 329 K HN 0.345 nan 8.250 nan 0.000 0.469 330 I N 2.300 122.850 120.570 -0.033 0.000 2.385 330 I HA 0.192 4.363 4.170 0.003 0.000 0.294 330 I C 1.416 177.494 176.117 -0.065 0.000 0.988 330 I CA -0.166 61.106 61.300 -0.047 0.000 1.265 330 I CB 1.554 39.522 38.000 -0.052 0.000 1.388 330 I HN 0.688 nan 8.210 nan 0.000 0.480 331 R N 5.004 125.464 120.500 -0.065 0.000 2.142 331 R HA 0.292 4.634 4.340 0.003 0.000 0.204 331 R C 0.228 176.459 176.300 -0.116 0.000 1.059 331 R CA 0.251 56.305 56.100 -0.076 0.000 1.055 331 R CB 0.597 30.872 30.300 -0.043 0.000 0.976 331 R HN 0.564 nan 8.270 nan 0.000 0.483 332 R N 0.153 120.596 120.500 -0.095 0.000 2.750 332 R HA 0.440 4.781 4.340 0.003 0.000 0.281 332 R C -1.516 174.732 176.300 -0.085 0.000 0.972 332 R CA -0.844 55.195 56.100 -0.101 0.000 0.912 332 R CB 2.304 32.569 30.300 -0.059 0.000 1.187 332 R HN 0.039 nan 8.270 nan 0.000 0.464 333 I N 0.347 120.866 120.570 -0.084 0.000 2.686 333 I HA 0.741 4.912 4.170 0.003 0.000 0.295 333 I C -0.701 175.411 176.117 -0.008 0.000 1.114 333 I CA -0.106 61.165 61.300 -0.047 0.000 1.038 333 I CB 2.334 40.301 38.000 -0.056 0.000 1.238 333 I HN 0.755 nan 8.210 nan 0.000 0.420 334 G N 4.490 113.289 108.800 -0.001 0.000 2.634 334 G HA2 0.640 4.602 3.960 0.003 0.000 0.309 334 G HA3 0.640 4.602 3.960 0.003 0.000 0.309 334 G C -2.157 172.742 174.900 -0.002 0.000 1.299 334 G CA -0.214 44.897 45.100 0.019 0.000 0.798 334 G HN 0.843 nan 8.290 nan 0.000 0.490 335 V N -0.709 119.199 119.914 -0.010 0.000 3.114 335 V HA 0.948 5.070 4.120 0.003 0.000 0.308 335 V C -1.156 174.842 176.094 -0.160 0.000 1.168 335 V CA -0.975 61.253 62.300 -0.120 0.000 1.015 335 V CB 2.246 33.976 31.823 -0.155 0.000 1.050 335 V HN 1.089 nan 8.190 nan 0.000 0.433 336 R N 3.259 123.577 120.500 -0.303 0.000 2.564 336 R HA 0.624 4.965 4.340 0.003 0.000 0.284 336 R C -2.238 173.842 176.300 -0.367 0.000 1.031 336 R CA -0.413 55.568 56.100 -0.198 0.000 0.904 336 R CB 1.700 31.955 30.300 -0.076 0.000 1.199 336 R HN 0.573 nan 8.270 nan 0.000 0.443 337 F N 1.946 121.963 119.950 0.112 0.000 2.492 337 F HA 0.616 5.145 4.527 0.002 0.000 0.327 337 F C 0.441 176.226 175.800 -0.026 0.000 1.079 337 F CA -0.091 57.970 58.000 0.101 0.000 0.967 337 F CB 2.314 41.389 39.000 0.125 0.000 1.169 337 F HN 0.736 nan 8.300 nan 0.000 0.472 338 S N -0.268 115.422 115.700 -0.018 0.000 2.790 338 S HA 0.553 5.025 4.470 0.003 0.000 0.292 338 S C -1.110 173.191 174.600 -0.498 0.000 1.197 338 S CA -1.390 56.511 58.200 -0.499 0.000 0.851 338 S CB 1.392 64.444 63.200 -0.247 0.000 1.217 338 S HN 0.592 nan 8.310 nan 0.000 0.526 339 K N 0.439 120.534 120.400 -0.508 0.000 3.653 339 K HA -0.134 4.188 4.320 0.003 0.000 0.275 339 K C -1.214 175.301 176.600 -0.142 0.000 0.962 339 K CA 0.283 56.429 56.287 -0.235 0.000 0.773 339 K CB -1.930 30.527 32.500 -0.072 0.000 1.463 339 K HN 0.400 nan 8.250 nan 0.000 0.450 340 F N 0.881 120.863 119.950 0.053 0.000 2.459 340 F HA 0.228 4.757 4.527 0.003 0.000 0.346 340 F C 1.816 177.636 175.800 0.032 0.000 1.128 340 F CA -0.783 57.239 58.000 0.036 0.000 1.268 340 F CB 0.257 39.269 39.000 0.020 0.000 1.161 340 F HN 0.042 nan 8.300 nan 0.000 0.583 341 I N 0.000 120.713 120.570 0.238 0.000 2.984 341 I HA 0.000 4.172 4.170 0.003 0.000 0.288 341 I CA 0.000 61.383 61.300 0.139 0.000 1.566 341 I CB 0.000 38.064 38.000 0.107 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494