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 1s0m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF 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 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 I N 3.901 124.527 120.570 0.093 0.000 2.447 2 I HA 0.610 4.780 4.170 -0.001 0.000 0.287 2 I C -1.248 174.976 176.117 0.177 0.000 1.023 2 I CA -0.995 60.399 61.300 0.157 0.000 1.083 2 I CB 1.998 40.058 38.000 0.101 0.000 1.245 2 I HN 0.504 nan 8.210 nan 0.000 0.434 3 V N 8.268 128.319 119.914 0.229 0.000 2.531 3 V HA 0.545 4.664 4.120 -0.001 0.000 0.301 3 V C -1.344 174.904 176.094 0.256 0.000 1.034 3 V CA -0.481 61.959 62.300 0.233 0.000 0.865 3 V CB 2.087 34.054 31.823 0.240 0.000 0.995 3 V HN 0.635 nan 8.190 nan 0.000 0.424 4 L N 7.361 128.722 121.223 0.229 0.000 2.287 4 L HA 0.630 4.970 4.340 -0.001 0.000 0.287 4 L C -1.185 175.820 176.870 0.225 0.000 1.022 4 L CA -0.561 54.392 54.840 0.189 0.000 0.814 4 L CB 1.256 43.378 42.059 0.104 0.000 1.217 4 L HN 0.782 nan 8.230 nan 0.000 0.420 5 F N 5.831 125.796 119.950 0.025 0.000 2.443 5 F HA 0.663 5.190 4.527 -0.001 0.000 0.335 5 F C -1.042 174.665 175.800 -0.154 0.000 1.104 5 F CA -0.584 57.338 58.000 -0.130 0.000 1.013 5 F CB 1.567 40.483 39.000 -0.141 0.000 1.136 5 F HN 0.098 nan 8.300 nan 0.000 0.470 6 V N 4.781 124.131 119.914 -0.940 0.000 2.540 6 V HA 0.372 4.492 4.120 -0.001 0.000 0.302 6 V C -1.357 174.068 176.094 -1.114 0.000 1.035 6 V CA -0.684 61.177 62.300 -0.732 0.000 0.873 6 V CB 1.729 33.362 31.823 -0.316 0.000 0.992 6 V HN 0.735 nan 8.190 nan 0.000 0.428 7 D N 3.117 123.089 120.400 -0.714 0.000 2.696 7 D HA 0.531 5.170 4.640 -0.001 0.000 0.251 7 D C -0.866 175.337 176.300 -0.162 0.000 1.188 7 D CA -0.379 53.263 54.000 -0.596 0.000 0.876 7 D CB 1.070 41.639 40.800 -0.384 0.000 1.334 7 D HN 0.169 nan 8.370 nan 0.000 0.540 8 F N 1.887 121.649 119.950 -0.313 0.000 2.484 8 F HA 0.227 4.754 4.527 -0.001 0.000 0.360 8 F C 1.018 176.766 175.800 -0.086 0.000 1.101 8 F CA -0.805 57.063 58.000 -0.220 0.000 1.251 8 F CB 0.148 38.928 39.000 -0.366 0.000 1.132 8 F HN 0.230 nan 8.300 nan 0.000 0.570 9 D N 2.492 122.974 120.400 0.136 0.000 2.382 9 D HA -0.004 4.635 4.640 -0.001 0.000 0.245 9 D C 0.487 176.815 176.300 0.047 0.000 1.120 9 D CA -0.037 54.060 54.000 0.162 0.000 0.890 9 D CB 0.141 41.050 40.800 0.181 0.000 1.201 9 D HN 0.657 nan 8.370 nan 0.000 0.433 10 Y N -0.120 120.310 120.300 0.217 0.000 2.915 10 Y HA -0.361 4.189 4.550 -0.001 0.000 0.223 10 Y C 0.873 176.839 175.900 0.110 0.000 1.055 10 Y CA -0.448 57.719 58.100 0.113 0.000 0.930 10 Y CB -2.137 36.394 38.460 0.119 0.000 1.091 10 Y HN 0.269 nan 8.280 nan 0.000 0.517 11 F N 1.473 121.348 119.950 -0.126 0.000 2.067 11 F HA -0.400 4.127 4.527 -0.000 0.000 0.295 11 F C 2.285 178.022 175.800 -0.105 0.000 1.142 11 F CA 2.297 60.229 58.000 -0.113 0.000 1.230 11 F CB -1.021 37.990 39.000 0.020 0.000 0.941 11 F HN 0.359 nan 8.300 nan 0.000 0.518 12 Y N 0.262 120.263 120.300 -0.498 0.000 2.069 12 Y HA -0.266 4.284 4.550 -0.001 0.000 0.278 12 Y C 2.693 178.233 175.900 -0.601 0.000 1.175 12 Y CA 1.034 58.531 58.100 -1.005 0.000 1.134 12 Y CB -1.974 36.027 38.460 -0.766 0.000 0.965 12 Y HN 0.218 nan 8.280 nan 0.000 0.498 13 A N -0.236 122.558 122.820 -0.044 0.000 1.902 13 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 13 A C 2.340 179.981 177.584 0.096 0.000 1.181 13 A CA 1.907 53.999 52.037 0.092 0.000 0.623 13 A CB -0.942 18.205 19.000 0.245 0.000 0.818 13 A HN 0.563 nan 8.150 nan 0.000 0.443 14 Q N -0.317 119.454 119.800 -0.048 0.000 2.084 14 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 14 Q C 1.964 177.845 176.000 -0.198 0.000 0.978 14 Q CA 1.852 57.507 55.803 -0.247 0.000 0.844 14 Q CB -0.219 27.999 28.738 -0.866 0.000 0.898 14 Q HN 0.414 nan 8.270 nan 0.000 0.426 15 V N 1.520 121.227 119.914 -0.345 0.000 2.332 15 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 15 V C 2.232 178.281 176.094 -0.075 0.000 1.055 15 V CA 1.952 64.091 62.300 -0.268 0.000 1.038 15 V CB -0.541 31.037 31.823 -0.409 0.000 0.651 15 V HN 0.389 nan 8.190 nan 0.000 0.450 16 E N 0.040 120.220 120.200 -0.033 0.000 2.110 16 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 16 E C 2.199 178.820 176.600 0.035 0.000 0.988 16 E CA 1.200 57.628 56.400 0.046 0.000 0.804 16 E CB -0.215 29.528 29.700 0.071 0.000 0.745 16 E HN 0.718 nan 8.360 nan 0.000 0.458 17 E N 0.366 120.588 120.200 0.036 0.000 2.150 17 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 17 E C 2.211 178.826 176.600 0.026 0.000 0.985 17 E CA 0.808 57.239 56.400 0.052 0.000 0.814 17 E CB 0.077 29.839 29.700 0.103 0.000 0.752 17 E HN 0.047 nan 8.360 nan 0.000 0.466 18 V N 1.076 120.990 119.914 -0.001 0.000 2.358 18 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 18 V C 2.020 178.116 176.094 0.002 0.000 1.047 18 V CA 1.198 63.493 62.300 -0.008 0.000 1.035 18 V CB -0.206 31.597 31.823 -0.034 0.000 0.658 18 V HN 0.184 nan 8.190 nan 0.000 0.452 19 L N 0.200 121.427 121.223 0.008 0.000 2.478 19 L HA 0.141 4.481 4.340 -0.001 0.000 0.223 19 L C 0.977 177.857 176.870 0.017 0.000 1.140 19 L CA 1.196 56.043 54.840 0.013 0.000 0.842 19 L CB -0.499 41.571 42.059 0.019 0.000 0.953 19 L HN 0.377 nan 8.230 nan 0.000 0.452 20 N N -1.139 117.574 118.700 0.022 0.000 2.710 20 N HA 0.202 4.942 4.740 -0.001 0.000 0.244 20 N C -2.299 173.226 175.510 0.026 0.000 1.321 20 N CA -1.358 51.706 53.050 0.024 0.000 0.758 20 N CB 1.179 39.683 38.487 0.029 0.000 1.284 20 N HN -0.188 nan 8.380 nan 0.000 0.530 21 P HA -0.081 nan 4.420 nan 0.000 0.229 21 P C 1.193 178.508 177.300 0.025 0.000 1.150 21 P CA 0.935 64.049 63.100 0.024 0.000 0.765 21 P CB 0.252 31.962 31.700 0.018 0.000 0.783 22 S N -1.262 114.451 115.700 0.023 0.000 2.453 22 S HA -0.049 4.421 4.470 -0.001 0.000 0.231 22 S C 1.753 176.368 174.600 0.025 0.000 1.005 22 S CA 0.631 58.844 58.200 0.022 0.000 0.949 22 S CB -1.337 61.875 63.200 0.020 0.000 0.774 22 S HN 0.118 nan 8.310 nan 0.000 0.510 23 L N 0.167 121.408 121.223 0.029 0.000 2.217 23 L HA 0.133 4.473 4.340 -0.001 0.000 0.211 23 L C 1.206 178.097 176.870 0.035 0.000 1.107 23 L CA 0.382 55.241 54.840 0.031 0.000 0.783 23 L CB -0.539 41.542 42.059 0.037 0.000 0.919 23 L HN 0.172 nan 8.230 nan 0.000 0.442 24 K N 1.241 121.665 120.400 0.041 0.000 2.441 24 K HA 0.038 4.357 4.320 -0.001 0.000 0.273 24 K C 0.909 177.529 176.600 0.033 0.000 1.090 24 K CA 1.005 57.320 56.287 0.047 0.000 1.158 24 K CB -0.193 32.333 32.500 0.043 0.000 0.847 24 K HN 0.336 nan 8.250 nan 0.000 0.483 25 G N 3.607 112.425 108.800 0.030 0.000 2.308 25 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.221 25 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.221 25 G C -0.296 174.616 174.900 0.019 0.000 1.032 25 G CA 0.251 45.364 45.100 0.021 0.000 0.623 25 G HN 0.582 nan 8.290 nan 0.000 0.506 26 K N 2.238 122.647 120.400 0.016 0.000 2.090 26 K HA 0.527 4.847 4.320 -0.001 0.000 0.250 26 K C -2.572 174.027 176.600 -0.002 0.000 1.004 26 K CA -1.600 54.693 56.287 0.011 0.000 0.919 26 K CB 1.212 33.716 32.500 0.006 0.000 1.045 26 K HN 0.135 nan 8.250 nan 0.000 0.471 27 P HA 0.063 nan 4.420 nan 0.000 0.282 27 P C -0.779 176.464 177.300 -0.095 0.000 1.274 27 P CA -0.175 62.904 63.100 -0.034 0.000 0.770 27 P CB 0.752 32.448 31.700 -0.006 0.000 0.867 28 V N 5.171 125.029 119.914 -0.094 0.000 2.459 28 V HA 0.326 4.446 4.120 -0.001 0.000 0.295 28 V C 0.263 176.274 176.094 -0.139 0.000 1.029 28 V CA -0.670 61.568 62.300 -0.104 0.000 0.874 28 V CB 2.222 34.034 31.823 -0.019 0.000 0.985 28 V HN 0.274 nan 8.190 nan 0.000 0.438 29 V N 5.368 125.151 119.914 -0.219 0.000 2.443 29 V HA 0.412 4.532 4.120 -0.001 0.000 0.293 29 V C -0.254 175.819 176.094 -0.036 0.000 1.021 29 V CA -0.652 61.538 62.300 -0.183 0.000 0.848 29 V CB 1.840 33.424 31.823 -0.398 0.000 0.998 29 V HN 0.593 nan 8.190 nan 0.000 0.424 30 V N 4.199 124.131 119.914 0.031 0.000 2.406 30 V HA 0.435 4.555 4.120 -0.001 0.000 0.272 30 V C 0.152 176.283 176.094 0.062 0.000 1.043 30 V CA -0.182 62.179 62.300 0.102 0.000 0.915 30 V CB 1.079 32.997 31.823 0.159 0.000 0.988 30 V HN 1.032 nan 8.190 nan 0.000 0.466 31 C N 4.023 123.326 119.300 0.005 0.000 2.719 31 C HA 0.750 5.209 4.460 -0.001 0.000 0.327 31 C C 0.061 174.922 174.990 -0.215 0.000 1.238 31 C CA -0.895 57.994 59.018 -0.214 0.000 1.727 31 C CB 1.734 29.102 27.740 -0.621 0.000 2.256 31 C HN 0.553 nan 8.230 nan 0.000 0.489 32 V N 1.840 121.604 119.914 -0.249 0.000 2.284 32 V HA 0.278 4.398 4.120 -0.001 0.000 0.274 32 V C -0.797 175.196 176.094 -0.169 0.000 1.023 32 V CA -0.038 62.203 62.300 -0.098 0.000 0.808 32 V CB -0.294 31.520 31.823 -0.015 0.000 1.035 32 V HN 0.693 nan 8.190 nan 0.000 0.445 33 F N 3.044 122.998 119.950 0.006 0.000 2.466 33 F HA 0.146 4.672 4.527 -0.001 0.000 0.363 33 F C 1.785 177.550 175.800 -0.059 0.000 1.109 33 F CA 0.080 58.058 58.000 -0.037 0.000 1.161 33 F CB 1.122 40.106 39.000 -0.026 0.000 1.117 33 F HN 0.580 nan 8.300 nan 0.000 0.539 34 S N 1.646 117.361 115.700 0.026 0.000 2.603 34 S HA 0.119 4.588 4.470 -0.001 0.000 0.220 34 S C 1.767 176.338 174.600 -0.047 0.000 0.967 34 S CA 0.136 58.317 58.200 -0.032 0.000 0.920 34 S CB -0.568 62.571 63.200 -0.102 0.000 0.773 34 S HN 1.094 nan 8.310 nan 0.000 0.529 35 G N 2.429 111.211 108.800 -0.029 0.000 2.337 35 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.290 35 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.290 35 G C 0.822 175.680 174.900 -0.070 0.000 1.003 35 G CA 0.739 45.816 45.100 -0.038 0.000 0.825 35 G HN 0.673 nan 8.290 nan 0.000 0.509 36 R N -0.970 119.414 120.500 -0.193 0.000 2.299 36 R HA 0.424 4.763 4.340 -0.001 0.000 0.197 36 R C 0.634 176.977 176.300 0.072 0.000 0.971 36 R CA 1.129 57.179 56.100 -0.085 0.000 1.030 36 R CB 0.044 30.287 30.300 -0.095 0.000 0.932 36 R HN 0.987 nan 8.270 nan 0.000 0.477 37 F N -2.903 117.071 119.950 0.041 0.000 2.866 37 F HA 0.158 4.684 4.527 -0.000 0.000 0.327 37 F C -1.215 174.611 175.800 0.044 0.000 1.139 37 F CA -1.746 56.273 58.000 0.032 0.000 0.920 37 F CB 0.740 39.753 39.000 0.022 0.000 1.288 37 F HN -0.251 nan 8.300 nan 0.000 0.449 38 E N 1.916 122.315 120.200 0.332 0.000 2.606 38 E HA 0.052 4.401 4.350 -0.001 0.000 0.248 38 E C -0.505 176.253 176.600 0.262 0.000 1.005 38 E CA 1.418 57.943 56.400 0.208 0.000 0.946 38 E CB -0.077 29.710 29.700 0.144 0.000 0.928 38 E HN 0.660 nan 8.360 nan 0.000 0.494 39 D N 2.156 122.662 120.400 0.176 0.000 2.947 39 D HA -0.158 4.481 4.640 -0.001 0.000 0.224 39 D C -0.464 175.871 176.300 0.059 0.000 1.132 39 D CA 1.258 55.391 54.000 0.221 0.000 0.801 39 D CB -1.594 39.307 40.800 0.169 0.000 1.097 39 D HN 0.462 nan 8.370 nan 0.000 0.431 40 S N -0.810 114.734 115.700 -0.260 0.000 2.586 40 S HA 0.744 5.214 4.470 -0.001 0.000 0.274 40 S C 0.812 175.253 174.600 -0.265 0.000 1.281 40 S CA 0.599 58.423 58.200 -0.627 0.000 1.035 40 S CB 2.733 65.031 63.200 -1.503 0.000 0.962 40 S HN 1.020 nan 8.310 nan 0.000 0.512 41 G N 0.540 109.216 108.800 -0.207 0.000 2.316 41 G HA2 0.523 4.483 3.960 -0.001 0.000 0.349 41 G HA3 0.523 4.483 3.960 -0.001 0.000 0.349 41 G C -0.763 174.058 174.900 -0.131 0.000 1.274 41 G CA -0.226 44.779 45.100 -0.157 0.000 1.018 41 G HN 1.794 nan 8.290 nan 0.000 0.486 42 A N -1.651 121.087 122.820 -0.136 0.000 2.532 42 A HA 0.874 5.194 4.320 -0.001 0.000 0.290 42 A C -0.596 176.925 177.584 -0.104 0.000 1.143 42 A CA -0.107 51.875 52.037 -0.092 0.000 0.728 42 A CB 1.702 20.674 19.000 -0.047 0.000 1.317 42 A HN 1.864 nan 8.150 nan 0.000 0.414 43 V N 1.839 121.720 119.914 -0.054 0.000 2.408 43 V HA 0.396 4.516 4.120 -0.001 0.000 0.267 43 V C 1.405 177.494 176.094 -0.009 0.000 1.047 43 V CA 0.566 62.847 62.300 -0.030 0.000 0.937 43 V CB 0.420 32.242 31.823 -0.002 0.000 0.999 43 V HN 1.186 nan 8.190 nan 0.000 0.472 44 A N 4.314 127.149 122.820 0.024 0.000 1.898 44 A HA 0.136 4.456 4.320 -0.001 0.000 0.216 44 A C 1.126 178.715 177.584 0.009 0.000 1.181 44 A CA 1.723 53.801 52.037 0.069 0.000 0.620 44 A CB 0.099 19.228 19.000 0.216 0.000 0.819 44 A HN 0.763 nan 8.150 nan 0.000 0.442 45 T N -3.545 111.014 114.554 0.009 0.000 2.774 45 T HA 0.528 4.877 4.350 -0.001 0.000 0.325 45 T C -1.791 172.892 174.700 -0.029 0.000 1.753 45 T CA 0.113 62.187 62.100 -0.044 0.000 1.024 45 T CB 1.021 69.826 68.868 -0.104 0.000 1.628 45 T HN 1.271 nan 8.240 nan 0.000 0.497 46 A N 2.487 125.267 122.820 -0.067 0.000 2.556 46 A HA 0.820 5.139 4.320 -0.001 0.000 0.294 46 A C -0.516 176.987 177.584 -0.136 0.000 1.091 46 A CA -0.861 51.126 52.037 -0.082 0.000 0.704 46 A CB 1.338 20.279 19.000 -0.099 0.000 1.300 46 A HN 0.981 nan 8.150 nan 0.000 0.406 47 N N -0.245 118.366 118.700 -0.148 0.000 2.347 47 N HA 0.186 4.926 4.740 -0.001 0.000 0.253 47 N C 0.285 175.589 175.510 -0.344 0.000 1.274 47 N CA -0.105 52.738 53.050 -0.344 0.000 0.941 47 N CB -0.175 38.085 38.487 -0.380 0.000 1.200 47 N HN 0.557 nan 8.380 nan 0.000 0.514 48 Y N -0.825 119.215 120.300 -0.433 0.000 2.315 48 Y HA -0.133 4.416 4.550 -0.001 0.000 0.288 48 Y C 1.998 177.787 175.900 -0.184 0.000 1.154 48 Y CA 1.333 59.276 58.100 -0.261 0.000 1.229 48 Y CB -0.303 38.003 38.460 -0.257 0.000 0.980 48 Y HN 0.538 nan 8.280 nan 0.000 0.540 49 E N 0.130 120.306 120.200 -0.040 0.000 2.033 49 E HA -0.231 4.118 4.350 -0.001 0.000 0.199 49 E C 2.449 179.082 176.600 0.055 0.000 1.011 49 E CA 1.610 58.015 56.400 0.008 0.000 0.815 49 E CB -0.746 28.960 29.700 0.010 0.000 0.755 49 E HN 0.380 nan 8.360 nan 0.000 0.451 50 A N 0.269 123.097 122.820 0.013 0.000 1.929 50 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 50 A C 2.158 179.757 177.584 0.025 0.000 1.176 50 A CA 1.521 53.593 52.037 0.059 0.000 0.628 50 A CB -0.425 18.551 19.000 -0.040 0.000 0.816 50 A HN 0.124 nan 8.150 nan 0.000 0.444 51 R N -0.078 120.362 120.500 -0.099 0.000 2.127 51 R HA -0.153 4.186 4.340 -0.001 0.000 0.238 51 R C 2.146 178.365 176.300 -0.135 0.000 1.134 51 R CA 1.719 57.726 56.100 -0.156 0.000 0.975 51 R CB -0.222 29.877 30.300 -0.335 0.000 0.865 51 R HN 0.527 nan 8.270 nan 0.000 0.447 52 K N -0.615 119.676 120.400 -0.181 0.000 2.281 52 K HA -0.150 4.169 4.320 -0.001 0.000 0.203 52 K C 0.253 176.527 176.600 -0.543 0.000 1.046 52 K CA 1.171 57.228 56.287 -0.384 0.000 0.938 52 K CB 0.092 32.254 32.500 -0.562 0.000 0.737 52 K HN 0.155 nan 8.250 nan 0.000 0.458 53 F N -0.756 119.178 119.950 -0.027 0.000 2.668 53 F HA 0.279 4.806 4.527 0.000 0.000 0.301 53 F C 1.164 176.956 175.800 -0.015 0.000 1.106 53 F CA 0.206 58.197 58.000 -0.015 0.000 1.289 53 F CB 1.263 40.259 39.000 -0.008 0.000 1.006 53 F HN 0.149 nan 8.300 nan 0.000 0.535 54 G N -0.047 108.797 108.800 0.074 0.000 2.195 54 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.246 54 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.246 54 G C -0.003 174.921 174.900 0.040 0.000 0.984 54 G CA -0.021 45.108 45.100 0.047 0.000 0.633 54 G HN 0.105 nan 8.290 nan 0.000 0.525 55 V N 2.699 122.647 119.914 0.057 0.000 2.405 55 V HA 0.563 4.683 4.120 -0.001 0.000 0.264 55 V C 0.567 176.652 176.094 -0.016 0.000 1.048 55 V CA 0.898 63.221 62.300 0.038 0.000 0.966 55 V CB 0.654 32.511 31.823 0.055 0.000 1.015 55 V HN 0.737 nan 8.190 nan 0.000 0.477 56 K N 3.665 124.050 120.400 -0.025 0.000 2.522 56 K HA 0.856 5.175 4.320 -0.001 0.000 0.275 56 K C -0.514 176.059 176.600 -0.045 0.000 1.006 56 K CA -0.949 55.301 56.287 -0.061 0.000 0.890 56 K CB 1.843 34.296 32.500 -0.078 0.000 1.475 56 K HN 0.505 nan 8.250 nan 0.000 0.441 57 A N 0.269 123.053 122.820 -0.060 0.000 2.580 57 A HA 0.365 4.685 4.320 -0.001 0.000 0.244 57 A C 1.236 178.801 177.584 -0.032 0.000 1.045 57 A CA 1.498 53.508 52.037 -0.045 0.000 0.761 57 A CB -1.362 17.602 19.000 -0.061 0.000 0.962 57 A HN 1.433 nan 8.150 nan 0.000 0.512 58 G N 1.593 110.380 108.800 -0.021 0.000 2.424 58 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.207 58 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.207 58 G C 0.518 175.411 174.900 -0.011 0.000 1.061 58 G CA 0.077 45.167 45.100 -0.016 0.000 0.657 58 G HN 1.962 nan 8.290 nan 0.000 0.508 59 I N 0.914 121.480 120.570 -0.006 0.000 2.882 59 I HA 0.607 4.776 4.170 -0.001 0.000 0.286 59 I C -2.276 173.842 176.117 0.003 0.000 1.139 59 I CA -1.899 59.403 61.300 0.004 0.000 1.379 59 I CB 0.711 38.719 38.000 0.014 0.000 1.410 59 I HN -0.012 nan 8.210 nan 0.000 0.594 60 P HA 0.198 nan 4.420 nan 0.000 0.268 60 P C 0.636 177.939 177.300 0.006 0.000 1.205 60 P CA -0.005 63.100 63.100 0.008 0.000 0.771 60 P CB 0.677 32.398 31.700 0.035 0.000 0.858 61 I N 1.958 122.509 120.570 -0.031 0.000 2.423 61 I HA -0.236 3.934 4.170 -0.001 0.000 0.254 61 I C 1.966 178.068 176.117 -0.026 0.000 1.151 61 I CA 1.251 62.522 61.300 -0.049 0.000 1.421 61 I CB -0.338 37.569 38.000 -0.155 0.000 1.079 61 I HN 0.201 nan 8.210 nan 0.000 0.431 62 V N 0.610 120.535 119.914 0.020 0.000 2.307 62 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 62 V C 2.507 178.615 176.094 0.023 0.000 1.045 62 V CA 1.693 64.013 62.300 0.035 0.000 1.024 62 V CB -0.563 31.316 31.823 0.092 0.000 0.651 62 V HN 0.396 nan 8.190 nan 0.000 0.449 63 E N 0.607 120.828 120.200 0.035 0.000 2.058 63 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 63 E C 2.379 179.009 176.600 0.050 0.000 0.997 63 E CA 1.591 58.013 56.400 0.036 0.000 0.801 63 E CB -0.651 29.070 29.700 0.036 0.000 0.746 63 E HN 0.560 nan 8.360 nan 0.000 0.450 64 A N 2.256 125.118 122.820 0.070 0.000 1.859 64 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 64 A C 2.085 179.767 177.584 0.164 0.000 1.198 64 A CA 2.109 54.232 52.037 0.142 0.000 0.629 64 A CB -0.611 18.532 19.000 0.240 0.000 0.830 64 A HN 0.160 nan 8.150 nan 0.000 0.446 65 K N -0.376 120.049 120.400 0.041 0.000 2.360 65 K HA -0.136 4.183 4.320 -0.001 0.000 0.201 65 K C 1.928 178.540 176.600 0.020 0.000 1.046 65 K CA 1.378 57.643 56.287 -0.037 0.000 0.940 65 K CB -0.123 32.226 32.500 -0.251 0.000 0.748 65 K HN 0.494 nan 8.250 nan 0.000 0.465 66 K N 0.540 120.955 120.400 0.026 0.000 2.044 66 K HA 0.000 4.320 4.320 -0.001 0.000 0.204 66 K C 2.066 178.680 176.600 0.023 0.000 1.049 66 K CA 0.946 57.245 56.287 0.019 0.000 0.945 66 K CB 0.023 32.533 32.500 0.017 0.000 0.724 66 K HN 0.071 nan 8.250 nan 0.000 0.440 67 I N 0.789 121.384 120.570 0.041 0.000 2.233 67 I HA -0.166 4.003 4.170 -0.001 0.000 0.243 67 I C 0.970 177.083 176.117 -0.006 0.000 1.093 67 I CA 1.048 62.364 61.300 0.028 0.000 1.380 67 I CB 0.087 38.124 38.000 0.063 0.000 1.067 67 I HN 0.018 nan 8.210 nan 0.000 0.413 68 L N 2.373 123.628 121.223 0.054 0.000 2.556 68 L HA 0.254 4.593 4.340 -0.001 0.000 0.243 68 L C -1.565 175.402 176.870 0.162 0.000 1.331 68 L CA -1.122 53.742 54.840 0.040 0.000 0.927 68 L CB 0.824 42.899 42.059 0.028 0.000 1.219 68 L HN -0.063 nan 8.230 nan 0.000 0.490 69 P HA -0.152 nan 4.420 nan 0.000 0.219 69 P C 0.371 177.767 177.300 0.160 0.000 1.146 69 P CA 1.251 64.414 63.100 0.104 0.000 0.808 69 P CB 0.312 32.032 31.700 0.034 0.000 0.779 70 N N -0.240 118.526 118.700 0.111 0.000 2.320 70 N HA 0.236 4.975 4.740 -0.001 0.000 0.237 70 N C 0.463 176.026 175.510 0.087 0.000 1.129 70 N CA -0.059 53.048 53.050 0.095 0.000 0.854 70 N CB 0.456 38.962 38.487 0.033 0.000 1.083 70 N HN 0.152 nan 8.380 nan 0.000 0.504 71 A N 0.197 123.089 122.820 0.120 0.000 2.279 71 A HA 0.473 4.793 4.320 -0.001 0.000 0.303 71 A C 0.376 177.871 177.584 -0.148 0.000 1.108 71 A CA -0.447 51.538 52.037 -0.085 0.000 0.830 71 A CB 0.855 19.705 19.000 -0.249 0.000 1.106 71 A HN 0.019 nan 8.150 nan 0.000 0.493 72 V N 1.967 121.773 119.914 -0.179 0.000 2.439 72 V HA 0.100 4.219 4.120 -0.001 0.000 0.271 72 V C -0.915 175.049 176.094 -0.217 0.000 1.040 72 V CA 0.456 62.705 62.300 -0.086 0.000 1.002 72 V CB -0.998 30.808 31.823 -0.030 0.000 1.000 72 V HN 0.626 nan 8.190 nan 0.000 0.477 73 Y N 5.815 126.172 120.300 0.096 0.000 2.335 73 Y HA 0.652 5.202 4.550 -0.000 0.000 0.339 73 Y C 0.133 176.145 175.900 0.186 0.000 0.987 73 Y CA -0.459 57.725 58.100 0.141 0.000 1.140 73 Y CB 1.203 39.773 38.460 0.183 0.000 1.173 73 Y HN 0.446 nan 8.280 nan 0.000 0.486 74 L N 6.291 127.683 121.223 0.283 0.000 2.370 74 L HA 0.595 4.935 4.340 -0.001 0.000 0.266 74 L C -2.505 174.572 176.870 0.345 0.000 1.002 74 L CA -2.399 52.603 54.840 0.270 0.000 0.818 74 L CB 2.638 44.800 42.059 0.172 0.000 1.325 74 L HN 0.370 nan 8.230 nan 0.000 0.418 75 P HA 0.097 nan 4.420 nan 0.000 0.279 75 P C -0.717 176.723 177.300 0.234 0.000 1.239 75 P CA -0.545 62.806 63.100 0.417 0.000 0.789 75 P CB 1.202 33.103 31.700 0.335 0.000 0.933 76 M N 3.920 123.639 119.600 0.199 0.000 2.252 76 M HA 0.020 4.500 4.480 -0.001 0.000 0.348 76 M C 0.424 176.716 176.300 -0.014 0.000 1.334 76 M CA 0.679 56.075 55.300 0.161 0.000 1.071 76 M CB 0.040 32.733 32.600 0.156 0.000 1.763 76 M HN 0.288 nan 8.290 nan 0.000 0.452 77 R N 3.633 123.962 120.500 -0.286 0.000 2.983 77 R HA 0.091 4.431 4.340 -0.001 0.000 0.300 77 R C 0.652 176.342 176.300 -1.017 0.000 1.367 77 R CA -0.382 55.374 56.100 -0.573 0.000 1.564 77 R CB 0.481 30.465 30.300 -0.525 0.000 1.314 77 R HN 0.659 nan 8.270 nan 0.000 0.622 78 K N 1.843 121.909 120.400 -0.557 0.000 2.071 78 K HA -0.271 4.049 4.320 -0.001 0.000 0.217 78 K C 1.082 177.510 176.600 -0.286 0.000 1.054 78 K CA 2.351 58.423 56.287 -0.359 0.000 0.937 78 K CB 0.233 32.678 32.500 -0.093 0.000 0.719 78 K HN 0.295 nan 8.250 nan 0.000 0.454 79 E N -0.227 119.852 120.200 -0.201 0.000 2.114 79 E HA -0.189 4.161 4.350 -0.001 0.000 0.199 79 E C 2.035 178.554 176.600 -0.134 0.000 1.008 79 E CA 1.668 58.009 56.400 -0.100 0.000 0.810 79 E CB -0.676 28.991 29.700 -0.056 0.000 0.739 79 E HN 0.167 nan 8.360 nan 0.000 0.456 80 V N 0.505 120.245 119.914 -0.290 0.000 2.261 80 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 80 V C 2.000 178.043 176.094 -0.086 0.000 1.047 80 V CA 1.932 64.100 62.300 -0.220 0.000 1.015 80 V CB -0.798 30.843 31.823 -0.305 0.000 0.642 80 V HN 0.225 nan 8.190 nan 0.000 0.446 81 Y N 0.430 120.678 120.300 -0.086 0.000 2.315 81 Y HA -0.215 4.335 4.550 -0.001 0.000 0.288 81 Y C 2.563 178.587 175.900 0.207 0.000 1.154 81 Y CA 1.237 59.315 58.100 -0.037 0.000 1.229 81 Y CB -1.127 37.220 38.460 -0.190 0.000 0.980 81 Y HN 0.295 nan 8.280 nan 0.000 0.540 82 Q N 0.629 120.568 119.800 0.232 0.000 2.079 82 Q HA -0.163 4.177 4.340 -0.001 0.000 0.200 82 Q C 1.978 178.089 176.000 0.185 0.000 0.974 82 Q CA 1.766 57.698 55.803 0.215 0.000 0.840 82 Q CB -0.261 28.548 28.738 0.118 0.000 0.898 82 Q HN 0.563 nan 8.270 nan 0.000 0.430 83 Q N -1.041 118.837 119.800 0.128 0.000 2.172 83 Q HA -0.055 4.285 4.340 -0.001 0.000 0.200 83 Q C 2.028 178.108 176.000 0.134 0.000 0.964 83 Q CA 1.269 57.134 55.803 0.103 0.000 0.855 83 Q CB 0.233 29.006 28.738 0.059 0.000 0.918 83 Q HN 0.256 nan 8.270 nan 0.000 0.444 84 V N 0.151 120.177 119.914 0.188 0.000 2.307 84 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 84 V C 2.321 178.574 176.094 0.264 0.000 1.045 84 V CA 1.861 64.284 62.300 0.205 0.000 1.024 84 V CB -0.693 31.267 31.823 0.229 0.000 0.651 84 V HN 0.354 nan 8.190 nan 0.000 0.449 85 S N 0.054 116.010 115.700 0.426 0.000 2.368 85 S HA -0.282 4.188 4.470 -0.001 0.000 0.226 85 S C 2.244 176.963 174.600 0.198 0.000 1.044 85 S CA 2.440 60.848 58.200 0.346 0.000 1.062 85 S CB -0.456 62.946 63.200 0.336 0.000 0.931 85 S HN 0.619 nan 8.310 nan 0.000 0.440 86 S N 1.389 117.184 115.700 0.159 0.000 2.365 86 S HA -0.108 4.361 4.470 -0.001 0.000 0.225 86 S C 1.997 176.646 174.600 0.081 0.000 1.039 86 S CA 1.342 59.602 58.200 0.102 0.000 1.033 86 S CB -0.427 62.821 63.200 0.080 0.000 0.887 86 S HN 0.540 nan 8.310 nan 0.000 0.447 87 R N 0.523 121.070 120.500 0.077 0.000 2.073 87 R HA -0.009 4.331 4.340 -0.001 0.000 0.234 87 R C 2.286 178.609 176.300 0.038 0.000 1.134 87 R CA 1.431 57.561 56.100 0.050 0.000 0.952 87 R CB -0.595 29.729 30.300 0.041 0.000 0.850 87 R HN 0.423 nan 8.270 nan 0.000 0.433 88 I N 0.554 121.139 120.570 0.025 0.000 2.226 88 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 88 I C 2.320 178.468 176.117 0.052 0.000 1.100 88 I CA 0.998 62.281 61.300 -0.028 0.000 1.374 88 I CB -0.266 37.595 38.000 -0.231 0.000 1.057 88 I HN 0.127 nan 8.210 nan 0.000 0.413 89 M N 0.423 120.087 119.600 0.106 0.000 2.202 89 M HA -0.200 4.280 4.480 -0.001 0.000 0.262 89 M C 1.942 178.289 176.300 0.078 0.000 1.063 89 M CA 1.610 56.972 55.300 0.103 0.000 1.097 89 M CB -1.593 31.058 32.600 0.085 0.000 1.382 89 M HN 0.294 nan 8.290 nan 0.000 0.413 90 N N 0.500 119.239 118.700 0.065 0.000 2.142 90 N HA -0.037 4.702 4.740 -0.001 0.000 0.186 90 N C 1.904 177.456 175.510 0.070 0.000 1.023 90 N CA 1.035 54.118 53.050 0.057 0.000 0.852 90 N CB -0.330 38.182 38.487 0.042 0.000 0.998 90 N HN 0.392 nan 8.380 nan 0.000 0.424 91 L N 0.842 122.111 121.223 0.077 0.000 2.079 91 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 91 L C 2.238 179.242 176.870 0.223 0.000 1.081 91 L CA 0.864 55.776 54.840 0.121 0.000 0.752 91 L CB -0.556 41.563 42.059 0.099 0.000 0.896 91 L HN 0.145 nan 8.230 nan 0.000 0.433 92 L N -0.485 120.838 121.223 0.168 0.000 2.083 92 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 92 L C 2.809 179.815 176.870 0.228 0.000 1.083 92 L CA 1.219 56.177 54.840 0.197 0.000 0.752 92 L CB -0.507 41.610 42.059 0.097 0.000 0.899 92 L HN 0.235 nan 8.230 nan 0.000 0.433 93 R N -0.120 120.463 120.500 0.138 0.000 2.127 93 R HA -0.156 4.184 4.340 -0.001 0.000 0.238 93 R C 2.038 178.378 176.300 0.067 0.000 1.134 93 R CA 0.963 57.120 56.100 0.095 0.000 0.975 93 R CB -0.322 30.013 30.300 0.058 0.000 0.865 93 R HN 0.392 nan 8.270 nan 0.000 0.447 94 E N 0.058 120.280 120.200 0.036 0.000 2.209 94 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 94 E C 1.253 177.681 176.600 -0.286 0.000 0.993 94 E CA 1.311 57.617 56.400 -0.157 0.000 0.819 94 E CB -0.042 29.464 29.700 -0.324 0.000 0.745 94 E HN 0.550 nan 8.360 nan 0.000 0.477 95 Y N -0.611 119.698 120.300 0.016 0.000 2.478 95 Y HA 0.182 4.732 4.550 -0.001 0.000 0.261 95 Y C 0.901 176.818 175.900 0.028 0.000 1.127 95 Y CA 0.048 58.160 58.100 0.020 0.000 1.288 95 Y CB 0.974 39.445 38.460 0.019 0.000 1.084 95 Y HN -0.224 nan 8.280 nan 0.000 0.530 96 S N -0.775 115.014 115.700 0.147 0.000 2.583 96 S HA 0.203 4.673 4.470 -0.001 0.000 0.294 96 S C -0.293 174.354 174.600 0.077 0.000 1.121 96 S CA -0.690 57.572 58.200 0.104 0.000 0.910 96 S CB 0.631 63.904 63.200 0.122 0.000 1.102 96 S HN 0.161 nan 8.310 nan 0.000 0.451 97 E N 2.535 122.768 120.200 0.055 0.000 2.208 97 E HA 0.078 4.428 4.350 -0.001 0.000 0.193 97 E C -0.029 176.602 176.600 0.052 0.000 0.988 97 E CA 0.880 57.306 56.400 0.044 0.000 0.828 97 E CB 0.000 29.718 29.700 0.030 0.000 0.763 97 E HN 0.494 nan 8.360 nan 0.000 0.478 98 K N 1.176 121.612 120.400 0.060 0.000 2.183 98 K HA 0.331 4.650 4.320 -0.001 0.000 0.272 98 K C -0.545 176.107 176.600 0.088 0.000 1.113 98 K CA -0.077 56.249 56.287 0.065 0.000 0.949 98 K CB 0.415 32.951 32.500 0.061 0.000 1.365 98 K HN 0.093 nan 8.250 nan 0.000 0.420 99 I N 0.922 121.545 120.570 0.087 0.000 2.647 99 I HA 0.216 4.385 4.170 -0.001 0.000 0.295 99 I C -1.296 174.889 176.117 0.113 0.000 1.078 99 I CA -0.664 60.701 61.300 0.109 0.000 1.048 99 I CB 2.054 40.110 38.000 0.094 0.000 1.239 99 I HN 0.497 nan 8.210 nan 0.000 0.421 100 E N 7.974 128.271 120.200 0.163 0.000 2.331 100 E HA 0.370 4.720 4.350 -0.001 0.000 0.243 100 E C -1.215 175.497 176.600 0.187 0.000 0.925 100 E CA -0.610 55.894 56.400 0.173 0.000 0.760 100 E CB 1.024 30.846 29.700 0.204 0.000 1.254 100 E HN 0.552 nan 8.360 nan 0.000 0.419 101 I N 4.298 124.930 120.570 0.104 0.000 2.483 101 I HA 0.045 4.215 4.170 -0.001 0.000 0.291 101 I C 1.184 177.346 176.117 0.076 0.000 1.112 101 I CA 0.068 61.401 61.300 0.054 0.000 1.350 101 I CB 1.041 39.057 38.000 0.026 0.000 1.419 101 I HN 0.630 nan 8.210 nan 0.000 0.523 102 A N 5.017 127.891 122.820 0.090 0.000 1.975 102 A HA 0.095 4.415 4.320 -0.001 0.000 0.215 102 A C 1.037 178.644 177.584 0.038 0.000 1.170 102 A CA 1.119 53.231 52.037 0.125 0.000 0.656 102 A CB 0.019 19.174 19.000 0.259 0.000 0.821 102 A HN 0.725 nan 8.150 nan 0.000 0.449 103 S N -2.769 112.905 115.700 -0.043 0.000 2.727 103 S HA 0.435 4.904 4.470 -0.001 0.000 0.278 103 S C 0.573 175.103 174.600 -0.117 0.000 1.186 103 S CA 0.078 58.243 58.200 -0.059 0.000 0.836 103 S CB 0.112 63.272 63.200 -0.066 0.000 1.186 103 S HN 0.294 nan 8.310 nan 0.000 0.499 104 I N 1.089 121.622 120.570 -0.062 0.000 2.567 104 I HA -0.101 4.069 4.170 -0.001 0.000 0.257 104 I C 0.717 176.651 176.117 -0.304 0.000 1.184 104 I CA 2.119 63.400 61.300 -0.032 0.000 1.451 104 I CB -0.111 38.000 38.000 0.186 0.000 1.089 104 I HN 0.816 nan 8.210 nan 0.000 0.441 105 D N -0.486 119.583 120.400 -0.552 0.000 2.673 105 D HA 0.151 4.790 4.640 -0.001 0.000 0.278 105 D C -0.262 175.194 176.300 -1.407 0.000 1.393 105 D CA -0.191 53.036 54.000 -1.288 0.000 0.805 105 D CB 0.080 40.353 40.800 -0.878 0.000 1.110 105 D HN 0.313 nan 8.370 nan 0.000 0.476 106 E N -0.031 119.632 120.200 -0.896 0.000 2.308 106 E HA 0.707 5.056 4.350 -0.001 0.000 0.275 106 E C -1.474 174.817 176.600 -0.516 0.000 0.890 106 E CA -1.027 54.935 56.400 -0.730 0.000 0.754 106 E CB 2.450 31.954 29.700 -0.326 0.000 1.207 106 E HN 0.241 nan 8.360 nan 0.000 0.426 107 A N 2.501 124.969 122.820 -0.586 0.000 2.520 107 A HA 0.639 4.959 4.320 -0.001 0.000 0.298 107 A C -1.983 175.452 177.584 -0.250 0.000 1.051 107 A CA -0.568 51.303 52.037 -0.276 0.000 0.690 107 A CB 0.837 19.737 19.000 -0.166 0.000 1.281 107 A HN 0.534 nan 8.150 nan 0.000 0.402 108 Y N 0.951 121.324 120.300 0.122 0.000 2.335 108 Y HA 0.625 5.175 4.550 -0.001 0.000 0.338 108 Y C -0.403 175.566 175.900 0.116 0.000 0.977 108 Y CA -0.529 57.686 58.100 0.192 0.000 1.114 108 Y CB 1.859 40.434 38.460 0.193 0.000 1.182 108 Y HN 0.522 nan 8.280 nan 0.000 0.463 109 L N 3.850 125.233 121.223 0.267 0.000 2.341 109 L HA 0.343 4.683 4.340 -0.001 0.000 0.278 109 L C -0.528 176.450 176.870 0.180 0.000 1.005 109 L CA -0.608 54.342 54.840 0.182 0.000 0.818 109 L CB 1.498 43.633 42.059 0.128 0.000 1.259 109 L HN 0.534 nan 8.230 nan 0.000 0.418 110 D N 4.010 124.495 120.400 0.142 0.000 2.396 110 D HA 0.240 4.880 4.640 -0.001 0.000 0.225 110 D C 0.496 176.859 176.300 0.105 0.000 1.121 110 D CA -0.196 53.876 54.000 0.119 0.000 0.853 110 D CB 0.884 41.736 40.800 0.088 0.000 1.043 110 D HN 0.534 nan 8.370 nan 0.000 0.500 111 I N 0.713 121.350 120.570 0.111 0.000 3.856 111 I HA 0.169 4.338 4.170 -0.001 0.000 0.333 111 I C 1.074 177.236 176.117 0.074 0.000 1.525 111 I CA -0.537 60.822 61.300 0.099 0.000 1.173 111 I CB 0.353 38.420 38.000 0.112 0.000 1.175 111 I HN -0.039 nan 8.210 nan 0.000 0.424 112 S N 1.540 117.278 115.700 0.062 0.000 2.370 112 S HA -0.144 4.326 4.470 -0.001 0.000 0.226 112 S C 1.070 175.686 174.600 0.027 0.000 1.033 112 S CA 1.638 59.859 58.200 0.036 0.000 1.011 112 S CB -0.264 62.954 63.200 0.031 0.000 0.852 112 S HN 0.588 nan 8.310 nan 0.000 0.457 113 D N 0.453 120.872 120.400 0.033 0.000 2.434 113 D HA 0.140 4.780 4.640 -0.001 0.000 0.232 113 D C 0.962 177.282 176.300 0.032 0.000 1.166 113 D CA 0.208 54.224 54.000 0.026 0.000 0.830 113 D CB 0.368 41.182 40.800 0.024 0.000 0.960 113 D HN 0.263 nan 8.370 nan 0.000 0.497 114 K N -0.453 119.972 120.400 0.042 0.000 2.493 114 K HA 0.141 4.461 4.320 -0.001 0.000 0.201 114 K C 0.891 177.520 176.600 0.048 0.000 1.355 114 K CA 0.408 56.726 56.287 0.052 0.000 0.953 114 K CB 1.237 33.784 32.500 0.078 0.000 1.316 114 K HN 0.092 nan 8.250 nan 0.000 0.522 115 V N -1.271 118.669 119.914 0.044 0.000 3.126 115 V HA 0.522 4.641 4.120 -0.001 0.000 0.314 115 V C 0.583 176.680 176.094 0.005 0.000 1.138 115 V CA -0.985 61.336 62.300 0.035 0.000 1.034 115 V CB 2.465 34.321 31.823 0.056 0.000 1.075 115 V HN -0.022 nan 8.190 nan 0.000 0.442 116 R N 0.251 120.746 120.500 -0.008 0.000 2.250 116 R HA 0.325 4.665 4.340 -0.001 0.000 0.194 116 R C -0.523 175.727 176.300 -0.083 0.000 0.927 116 R CA 0.821 56.899 56.100 -0.036 0.000 1.052 116 R CB 0.342 30.629 30.300 -0.022 0.000 1.055 116 R HN 1.032 nan 8.270 nan 0.000 0.537 117 D N -3.393 116.961 120.400 -0.076 0.000 2.626 117 D HA 0.063 4.702 4.640 -0.001 0.000 0.278 117 D C -0.061 176.195 176.300 -0.073 0.000 1.211 117 D CA -0.790 53.123 54.000 -0.144 0.000 0.903 117 D CB 0.074 40.832 40.800 -0.069 0.000 1.408 117 D HN -0.277 nan 8.370 nan 0.000 0.454 118 Y N -0.319 120.011 120.300 0.050 0.000 2.403 118 Y HA -0.026 4.524 4.550 -0.001 0.000 0.291 118 Y C 2.469 178.426 175.900 0.096 0.000 1.143 118 Y CA 1.068 59.212 58.100 0.073 0.000 1.257 118 Y CB -0.351 38.143 38.460 0.057 0.000 0.984 118 Y HN 0.461 nan 8.280 nan 0.000 0.550 119 R N 0.543 121.156 120.500 0.189 0.000 2.066 119 R HA -0.153 4.187 4.340 -0.001 0.000 0.232 119 R C 1.988 178.391 176.300 0.173 0.000 1.131 119 R CA 1.673 57.856 56.100 0.138 0.000 0.955 119 R CB -0.129 30.209 30.300 0.065 0.000 0.851 119 R HN 0.362 nan 8.270 nan 0.000 0.432 120 E N -0.046 120.230 120.200 0.126 0.000 2.051 120 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 120 E C 1.976 178.661 176.600 0.142 0.000 0.991 120 E CA 1.198 57.666 56.400 0.113 0.000 0.799 120 E CB -0.133 29.609 29.700 0.070 0.000 0.748 120 E HN 0.467 nan 8.360 nan 0.000 0.449 121 A N 0.919 123.838 122.820 0.165 0.000 1.883 121 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 121 A C 2.055 179.744 177.584 0.176 0.000 1.186 121 A CA 1.728 53.871 52.037 0.178 0.000 0.624 121 A CB -1.028 18.125 19.000 0.255 0.000 0.822 121 A HN 0.457 nan 8.150 nan 0.000 0.444 122 Y N 1.568 121.931 120.300 0.105 0.000 2.114 122 Y HA -0.303 4.247 4.550 -0.001 0.000 0.282 122 Y C 2.297 178.223 175.900 0.042 0.000 1.165 122 Y CA 2.341 60.481 58.100 0.067 0.000 1.148 122 Y CB -0.254 38.245 38.460 0.064 0.000 0.972 122 Y HN 0.365 nan 8.280 nan 0.000 0.504 123 N N 0.463 119.298 118.700 0.225 0.000 2.084 123 N HA -0.200 4.540 4.740 -0.001 0.000 0.190 123 N C 1.869 177.382 175.510 0.005 0.000 1.030 123 N CA 1.540 54.660 53.050 0.116 0.000 0.849 123 N CB -0.864 37.709 38.487 0.143 0.000 1.012 123 N HN 0.427 nan 8.380 nan 0.000 0.423 124 L N 1.270 122.511 121.223 0.030 0.000 2.127 124 L HA -0.031 4.308 4.340 -0.001 0.000 0.211 124 L C 2.038 178.843 176.870 -0.108 0.000 1.089 124 L CA 1.687 56.530 54.840 0.006 0.000 0.757 124 L CB -1.003 41.089 42.059 0.055 0.000 0.899 124 L HN 0.159 nan 8.230 nan 0.000 0.434 125 G N -0.566 108.150 108.800 -0.139 0.000 2.418 125 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 125 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 125 G C 1.555 176.309 174.900 -0.244 0.000 1.158 125 G CA 1.055 46.029 45.100 -0.210 0.000 0.771 125 G HN 0.451 nan 8.290 nan 0.000 0.545 126 L N -0.089 120.978 121.223 -0.260 0.000 2.093 126 L HA 0.011 4.351 4.340 -0.001 0.000 0.208 126 L C 2.704 179.498 176.870 -0.126 0.000 1.085 126 L CA 1.225 55.946 54.840 -0.198 0.000 0.755 126 L CB -0.396 41.562 42.059 -0.169 0.000 0.904 126 L HN 0.291 nan 8.230 nan 0.000 0.435 127 E N 0.850 120.992 120.200 -0.097 0.000 2.058 127 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 127 E C 2.308 178.839 176.600 -0.116 0.000 0.997 127 E CA 1.375 57.750 56.400 -0.042 0.000 0.801 127 E CB -0.024 29.701 29.700 0.041 0.000 0.746 127 E HN 0.436 nan 8.360 nan 0.000 0.450 128 I N 0.619 121.015 120.570 -0.290 0.000 2.226 128 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 128 I C 2.389 178.366 176.117 -0.233 0.000 1.100 128 I CA 1.212 62.252 61.300 -0.433 0.000 1.374 128 I CB -0.193 37.472 38.000 -0.559 0.000 1.057 128 I HN 0.048 nan 8.210 nan 0.000 0.413 129 K N 0.618 120.906 120.400 -0.186 0.000 2.097 129 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 129 K C 1.859 178.398 176.600 -0.102 0.000 1.049 129 K CA 1.318 57.521 56.287 -0.140 0.000 0.933 129 K CB -0.166 32.256 32.500 -0.130 0.000 0.717 129 K HN 0.320 nan 8.250 nan 0.000 0.442 130 N N 0.973 119.624 118.700 -0.081 0.000 2.216 130 N HA -0.141 4.599 4.740 -0.001 0.000 0.183 130 N C 1.644 177.135 175.510 -0.032 0.000 1.017 130 N CA 0.999 54.021 53.050 -0.046 0.000 0.861 130 N CB -0.058 38.413 38.487 -0.025 0.000 0.986 130 N HN 0.053 nan 8.380 nan 0.000 0.428 131 K N 1.714 122.099 120.400 -0.025 0.000 2.002 131 K HA 0.066 4.386 4.320 -0.001 0.000 0.209 131 K C 1.918 178.505 176.600 -0.021 0.000 1.048 131 K CA 0.953 57.247 56.287 0.013 0.000 0.930 131 K CB -0.452 32.100 32.500 0.087 0.000 0.714 131 K HN 0.108 nan 8.250 nan 0.000 0.438 132 I N 0.382 120.912 120.570 -0.067 0.000 2.315 132 I HA -0.210 3.959 4.170 -0.001 0.000 0.248 132 I C 2.087 178.147 176.117 -0.095 0.000 1.117 132 I CA 0.549 61.787 61.300 -0.103 0.000 1.404 132 I CB -0.246 37.648 38.000 -0.176 0.000 1.071 132 I HN 0.162 nan 8.210 nan 0.000 0.419 133 L N 0.934 122.109 121.223 -0.081 0.000 2.046 133 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 133 L C 2.422 179.266 176.870 -0.043 0.000 1.077 133 L CA 1.889 56.691 54.840 -0.064 0.000 0.747 133 L CB -0.686 41.342 42.059 -0.052 0.000 0.896 133 L HN 0.262 nan 8.230 nan 0.000 0.432 134 E N -0.825 119.356 120.200 -0.031 0.000 2.015 134 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 134 E C 1.959 178.549 176.600 -0.016 0.000 0.991 134 E CA 0.940 57.330 56.400 -0.018 0.000 0.802 134 E CB 0.057 29.753 29.700 -0.007 0.000 0.759 134 E HN 0.315 nan 8.360 nan 0.000 0.447 135 K N 0.116 120.506 120.400 -0.017 0.000 2.097 135 K HA -0.081 4.239 4.320 -0.001 0.000 0.205 135 K C 1.554 178.141 176.600 -0.022 0.000 1.050 135 K CA 1.051 57.330 56.287 -0.014 0.000 0.938 135 K CB 0.126 32.623 32.500 -0.006 0.000 0.718 135 K HN 0.189 nan 8.250 nan 0.000 0.442 136 E N 0.000 120.176 120.200 -0.041 0.000 2.601 136 E HA 0.069 4.418 4.350 -0.001 0.000 0.219 136 E C -0.316 176.255 176.600 -0.050 0.000 0.964 136 E CA -0.118 56.256 56.400 -0.045 0.000 1.050 136 E CB 0.765 30.427 29.700 -0.064 0.000 1.068 136 E HN 0.034 nan 8.360 nan 0.000 0.496 137 K N 0.713 121.083 120.400 -0.048 0.000 3.088 137 K HA -0.168 4.151 4.320 -0.001 0.000 0.273 137 K C -0.077 176.485 176.600 -0.063 0.000 1.111 137 K CA 0.587 56.848 56.287 -0.044 0.000 0.803 137 K CB -1.397 31.087 32.500 -0.028 0.000 1.226 137 K HN 0.194 nan 8.250 nan 0.000 0.485 138 I N 1.492 122.006 120.570 -0.094 0.000 2.433 138 I HA 0.141 4.311 4.170 -0.001 0.000 0.292 138 I C 1.117 177.152 176.117 -0.136 0.000 1.001 138 I CA -0.354 60.870 61.300 -0.126 0.000 1.119 138 I CB 1.904 39.808 38.000 -0.161 0.000 1.289 138 I HN 0.108 nan 8.210 nan 0.000 0.438 139 T N 4.359 118.844 114.554 -0.116 0.000 2.909 139 T HA 0.736 5.086 4.350 -0.001 0.000 0.286 139 T C -0.069 174.585 174.700 -0.077 0.000 1.002 139 T CA -0.516 61.534 62.100 -0.084 0.000 1.074 139 T CB 1.787 70.635 68.868 -0.035 0.000 0.984 139 T HN 0.501 nan 8.240 nan 0.000 0.495 140 V N -0.670 119.208 119.914 -0.059 0.000 3.156 140 V HA 0.908 5.027 4.120 -0.001 0.000 0.310 140 V C -0.615 175.462 176.094 -0.028 0.000 1.234 140 V CA -0.970 61.323 62.300 -0.012 0.000 1.065 140 V CB 1.693 33.517 31.823 0.003 0.000 1.088 140 V HN 1.035 nan 8.190 nan 0.000 0.451 141 T N 0.901 115.435 114.554 -0.032 0.000 2.841 141 T HA 0.730 5.079 4.350 -0.001 0.000 0.283 141 T C -0.845 173.811 174.700 -0.073 0.000 1.000 141 T CA -0.372 61.705 62.100 -0.038 0.000 0.977 141 T CB 1.621 70.491 68.868 0.003 0.000 0.979 141 T HN 0.790 nan 8.240 nan 0.000 0.446 142 V N 2.107 121.987 119.914 -0.057 0.000 2.459 142 V HA 0.801 4.921 4.120 -0.001 0.000 0.295 142 V C 0.519 176.634 176.094 0.034 0.000 1.029 142 V CA -0.691 61.578 62.300 -0.052 0.000 0.874 142 V CB 1.824 33.588 31.823 -0.098 0.000 0.985 142 V HN 1.040 nan 8.190 nan 0.000 0.438 143 G N 4.598 113.473 108.800 0.125 0.000 2.470 143 G HA2 0.783 4.742 3.960 -0.001 0.000 0.320 143 G HA3 0.783 4.742 3.960 -0.001 0.000 0.320 143 G C -1.117 173.886 174.900 0.171 0.000 1.245 143 G CA -0.450 44.756 45.100 0.177 0.000 0.935 143 G HN 0.588 nan 8.290 nan 0.000 0.476 144 I N 1.341 121.978 120.570 0.112 0.000 2.533 144 I HA 0.647 4.817 4.170 -0.001 0.000 0.290 144 I C -0.009 176.114 176.117 0.010 0.000 1.056 144 I CA -0.500 60.864 61.300 0.107 0.000 1.057 144 I CB 2.326 40.391 38.000 0.109 0.000 1.240 144 I HN 0.582 nan 8.210 nan 0.000 0.423 145 S N 2.989 118.749 115.700 0.100 0.000 2.694 145 S HA 0.252 4.721 4.470 -0.001 0.000 0.273 145 S C 0.229 174.985 174.600 0.260 0.000 1.180 145 S CA -0.654 57.578 58.200 0.054 0.000 0.864 145 S CB 1.260 64.530 63.200 0.115 0.000 1.198 145 S HN 0.743 nan 8.310 nan 0.000 0.499 146 K N 0.363 120.911 120.400 0.247 0.000 2.288 146 K HA 0.052 4.372 4.320 -0.001 0.000 0.201 146 K C 0.323 177.059 176.600 0.227 0.000 1.048 146 K CA 1.203 57.640 56.287 0.251 0.000 0.956 146 K CB -0.537 32.070 32.500 0.178 0.000 0.746 146 K HN 0.491 nan 8.250 nan 0.000 0.461 147 N N -0.671 118.197 118.700 0.281 0.000 2.853 147 N HA 0.165 4.904 4.740 -0.001 0.000 0.258 147 N C -0.337 175.329 175.510 0.260 0.000 1.444 147 N CA -1.100 52.122 53.050 0.287 0.000 0.837 147 N CB 1.134 39.885 38.487 0.441 0.000 1.489 147 N HN -0.262 nan 8.380 nan 0.000 0.529 148 K N -0.385 120.125 120.400 0.184 0.000 2.032 148 K HA -0.097 4.223 4.320 -0.001 0.000 0.209 148 K C 1.441 178.042 176.600 0.001 0.000 1.048 148 K CA 1.719 58.000 56.287 -0.009 0.000 0.927 148 K CB -0.524 31.701 32.500 -0.458 0.000 0.712 148 K HN 0.322 nan 8.250 nan 0.000 0.441 149 V N 0.986 120.867 119.914 -0.055 0.000 2.252 149 V HA -0.268 3.851 4.120 -0.001 0.000 0.249 149 V C 2.084 177.976 176.094 -0.336 0.000 1.056 149 V CA 1.947 64.062 62.300 -0.309 0.000 1.022 149 V CB -0.533 30.911 31.823 -0.633 0.000 0.641 149 V HN 0.181 nan 8.190 nan 0.000 0.445 150 F N 0.186 120.107 119.950 -0.047 0.000 2.325 150 F HA 0.060 4.587 4.527 -0.001 0.000 0.299 150 F C 2.280 178.071 175.800 -0.016 0.000 1.090 150 F CA 0.897 58.875 58.000 -0.036 0.000 1.392 150 F CB -0.770 38.220 39.000 -0.016 0.000 1.053 150 F HN 0.073 nan 8.300 nan 0.000 0.521 151 A N -0.012 122.909 122.820 0.168 0.000 1.902 151 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 151 A C 2.227 179.831 177.584 0.033 0.000 1.181 151 A CA 1.882 54.020 52.037 0.167 0.000 0.623 151 A CB -0.628 18.540 19.000 0.280 0.000 0.818 151 A HN 0.333 nan 8.150 nan 0.000 0.443 152 K N -0.119 120.131 120.400 -0.250 0.000 2.025 152 K HA -0.040 4.280 4.320 -0.001 0.000 0.207 152 K C 1.764 178.257 176.600 -0.178 0.000 1.049 152 K CA 1.561 57.497 56.287 -0.584 0.000 0.933 152 K CB -0.371 31.703 32.500 -0.710 0.000 0.714 152 K HN 0.454 nan 8.250 nan 0.000 0.438 153 I N 1.177 121.660 120.570 -0.145 0.000 2.248 153 I HA -0.315 3.854 4.170 -0.001 0.000 0.248 153 I C 2.461 178.592 176.117 0.023 0.000 1.107 153 I CA 1.213 62.469 61.300 -0.074 0.000 1.373 153 I CB -0.497 37.435 38.000 -0.113 0.000 1.055 153 I HN 0.328 nan 8.210 nan 0.000 0.418 154 A N 0.952 123.812 122.820 0.066 0.000 1.865 154 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 154 A C 2.604 180.245 177.584 0.096 0.000 1.191 154 A CA 2.099 54.189 52.037 0.088 0.000 0.623 154 A CB -1.001 18.059 19.000 0.100 0.000 0.826 154 A HN 0.432 nan 8.150 nan 0.000 0.444 155 A N -0.160 122.750 122.820 0.149 0.000 1.917 155 A HA -0.250 4.070 4.320 -0.001 0.000 0.219 155 A C 1.801 179.458 177.584 0.122 0.000 1.182 155 A CA 2.059 54.201 52.037 0.175 0.000 0.633 155 A CB -0.747 18.476 19.000 0.372 0.000 0.819 155 A HN 0.500 nan 8.150 nan 0.000 0.448 156 D N -0.293 120.167 120.400 0.101 0.000 2.123 156 D HA -0.164 4.476 4.640 -0.001 0.000 0.196 156 D C 2.031 178.365 176.300 0.057 0.000 0.992 156 D CA 1.642 55.683 54.000 0.069 0.000 0.833 156 D CB -0.319 40.499 40.800 0.031 0.000 0.954 156 D HN 0.565 nan 8.370 nan 0.000 0.455 157 M N -0.120 119.511 119.600 0.051 0.000 2.254 157 M HA 0.002 4.482 4.480 -0.001 0.000 0.265 157 M C 2.151 178.476 176.300 0.042 0.000 1.066 157 M CA 0.965 56.291 55.300 0.042 0.000 1.123 157 M CB 0.043 32.667 32.600 0.040 0.000 1.388 157 M HN -0.061 nan 8.290 nan 0.000 0.425 158 A N 1.177 124.026 122.820 0.048 0.000 2.044 158 A HA 0.017 4.337 4.320 -0.001 0.000 0.213 158 A C 1.040 178.640 177.584 0.027 0.000 1.169 158 A CA 0.013 52.072 52.037 0.037 0.000 0.724 158 A CB -0.299 18.726 19.000 0.042 0.000 0.840 158 A HN 0.505 nan 8.150 nan 0.000 0.463 159 K N 1.394 121.822 120.400 0.045 0.000 2.440 159 K HA 0.260 4.580 4.320 -0.001 0.000 0.270 159 K C -2.505 174.103 176.600 0.013 0.000 0.980 159 K CA -0.914 55.400 56.287 0.045 0.000 0.953 159 K CB 0.004 32.564 32.500 0.100 0.000 0.925 159 K HN 0.127 nan 8.250 nan 0.000 0.497 160 P HA 0.023 nan 4.420 nan 0.000 0.278 160 P C -0.600 176.652 177.300 -0.079 0.000 1.266 160 P CA -0.501 62.533 63.100 -0.110 0.000 0.807 160 P CB 0.392 31.828 31.700 -0.440 0.000 1.094 161 N N -1.269 117.410 118.700 -0.034 0.000 2.693 161 N HA -0.162 4.578 4.740 -0.001 0.000 0.250 161 N C 0.263 175.751 175.510 -0.036 0.000 1.033 161 N CA 1.241 54.271 53.050 -0.033 0.000 0.747 161 N CB -1.251 37.213 38.487 -0.037 0.000 0.964 161 N HN 0.704 nan 8.380 nan 0.000 0.540 162 G N -0.481 108.303 108.800 -0.026 0.000 2.795 162 G HA2 0.772 4.731 3.960 -0.001 0.000 0.267 162 G HA3 0.772 4.731 3.960 -0.001 0.000 0.267 162 G C -0.551 174.335 174.900 -0.024 0.000 1.362 162 G CA -0.323 44.768 45.100 -0.016 0.000 1.048 162 G HN 0.482 nan 8.290 nan 0.000 0.547 163 I N -0.932 119.636 120.570 -0.004 0.000 2.735 163 I HA 0.569 4.738 4.170 -0.001 0.000 0.287 163 I C -1.533 174.625 176.117 0.068 0.000 1.452 163 I CA -0.740 60.547 61.300 -0.022 0.000 1.061 163 I CB 1.915 39.822 38.000 -0.156 0.000 1.383 163 I HN 0.628 nan 8.210 nan 0.000 0.425 164 K N 5.965 126.412 120.400 0.079 0.000 2.532 164 K HA 0.805 5.125 4.320 -0.001 0.000 0.265 164 K C -2.206 174.448 176.600 0.090 0.000 0.948 164 K CA -0.615 55.738 56.287 0.110 0.000 0.842 164 K CB 2.587 35.130 32.500 0.071 0.000 1.392 164 K HN 0.388 nan 8.250 nan 0.000 0.436 165 V N 3.939 123.887 119.914 0.058 0.000 2.735 165 V HA 0.506 4.626 4.120 -0.001 0.000 0.310 165 V C -0.643 175.366 176.094 -0.141 0.000 1.061 165 V CA -0.766 61.496 62.300 -0.064 0.000 0.913 165 V CB 1.784 33.568 31.823 -0.066 0.000 1.005 165 V HN 0.669 nan 8.190 nan 0.000 0.428 166 I N 4.301 124.731 120.570 -0.233 0.000 2.437 166 I HA 0.297 4.466 4.170 -0.001 0.000 0.279 166 I C -0.435 175.468 176.117 -0.357 0.000 1.028 166 I CA -0.634 60.546 61.300 -0.201 0.000 1.142 166 I CB 1.469 39.425 38.000 -0.074 0.000 1.266 166 I HN 0.773 nan 8.210 nan 0.000 0.461 167 D N 3.079 123.300 120.400 -0.299 0.000 2.360 167 D HA 0.022 4.662 4.640 -0.001 0.000 0.242 167 D C 0.630 176.887 176.300 -0.072 0.000 1.184 167 D CA -0.308 53.588 54.000 -0.175 0.000 0.930 167 D CB 0.841 41.642 40.800 0.002 0.000 1.161 167 D HN 0.309 nan 8.370 nan 0.000 0.447 168 D N -0.434 120.007 120.400 0.069 0.000 2.239 168 D HA -0.200 4.440 4.640 -0.001 0.000 0.202 168 D C 1.494 177.757 176.300 -0.061 0.000 0.993 168 D CA 1.497 55.496 54.000 -0.003 0.000 0.874 168 D CB -0.036 40.794 40.800 0.049 0.000 0.922 168 D HN 0.663 nan 8.370 nan 0.000 0.464 169 E N 0.787 120.965 120.200 -0.037 0.000 2.006 169 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 169 E C 1.896 178.449 176.600 -0.078 0.000 0.993 169 E CA 1.341 57.714 56.400 -0.045 0.000 0.808 169 E CB -0.168 29.519 29.700 -0.022 0.000 0.764 169 E HN 0.322 nan 8.360 nan 0.000 0.449 170 E N -0.434 119.712 120.200 -0.090 0.000 2.153 170 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 170 E C 1.974 178.477 176.600 -0.162 0.000 0.988 170 E CA 1.161 57.502 56.400 -0.098 0.000 0.811 170 E CB 0.071 29.721 29.700 -0.084 0.000 0.746 170 E HN 0.195 nan 8.360 nan 0.000 0.466 171 V N 1.358 121.104 119.914 -0.280 0.000 2.287 171 V HA -0.317 3.803 4.120 -0.001 0.000 0.248 171 V C 2.284 178.185 176.094 -0.320 0.000 1.053 171 V CA 2.312 64.280 62.300 -0.553 0.000 1.027 171 V CB -0.481 30.927 31.823 -0.693 0.000 0.646 171 V HN 0.272 nan 8.190 nan 0.000 0.447 172 K N -0.363 119.922 120.400 -0.191 0.000 2.063 172 K HA -0.233 4.086 4.320 -0.001 0.000 0.208 172 K C 2.412 178.975 176.600 -0.062 0.000 1.048 172 K CA 1.801 58.027 56.287 -0.101 0.000 0.928 172 K CB -0.296 32.162 32.500 -0.069 0.000 0.713 172 K HN 0.330 nan 8.250 nan 0.000 0.442 173 R N 1.214 121.677 120.500 -0.061 0.000 2.073 173 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 173 R C 2.205 178.498 176.300 -0.010 0.000 1.134 173 R CA 1.194 57.276 56.100 -0.031 0.000 0.952 173 R CB -0.219 30.063 30.300 -0.030 0.000 0.850 173 R HN 0.150 nan 8.270 nan 0.000 0.433 174 L N 0.553 121.772 121.223 -0.006 0.000 2.131 174 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 174 L C 2.320 179.243 176.870 0.088 0.000 1.092 174 L CA 0.977 55.855 54.840 0.063 0.000 0.759 174 L CB -0.255 41.898 42.059 0.157 0.000 0.903 174 L HN 0.296 nan 8.230 nan 0.000 0.435 175 I N -0.541 120.069 120.570 0.068 0.000 2.700 175 I HA -0.255 3.914 4.170 -0.001 0.000 0.261 175 I C 2.344 178.482 176.117 0.035 0.000 1.219 175 I CA 1.163 62.508 61.300 0.075 0.000 1.463 175 I CB -0.198 37.830 38.000 0.046 0.000 1.092 175 I HN 0.263 nan 8.210 nan 0.000 0.452 176 R N -0.186 120.326 120.500 0.020 0.000 2.279 176 R HA 0.099 4.438 4.340 -0.001 0.000 0.195 176 R C 1.388 177.694 176.300 0.010 0.000 0.905 176 R CA 0.336 56.442 56.100 0.010 0.000 1.044 176 R CB 0.388 30.689 30.300 0.002 0.000 1.056 176 R HN 0.351 nan 8.270 nan 0.000 0.535 177 E N 0.099 120.308 120.200 0.015 0.000 2.453 177 E HA 0.059 4.408 4.350 -0.001 0.000 0.211 177 E C -0.305 176.304 176.600 0.014 0.000 0.897 177 E CA -0.315 56.092 56.400 0.012 0.000 1.063 177 E CB 0.517 30.223 29.700 0.009 0.000 1.080 177 E HN -0.071 nan 8.360 nan 0.000 0.512 178 L N 2.947 124.185 121.223 0.026 0.000 2.499 178 L HA 0.021 4.361 4.340 -0.001 0.000 0.273 178 L C -0.025 176.846 176.870 0.001 0.000 1.195 178 L CA 0.225 55.078 54.840 0.020 0.000 0.882 178 L CB 0.417 42.500 42.059 0.040 0.000 1.133 178 L HN -0.121 nan 8.230 nan 0.000 0.483 179 D N 4.533 124.930 120.400 -0.005 0.000 2.412 179 D HA -0.107 4.533 4.640 -0.001 0.000 0.257 179 D C 1.373 177.660 176.300 -0.023 0.000 1.217 179 D CA 0.408 54.401 54.000 -0.012 0.000 0.897 179 D CB 0.433 41.226 40.800 -0.011 0.000 1.132 179 D HN 0.714 nan 8.370 nan 0.000 0.493 180 I N 3.683 124.238 120.570 -0.025 0.000 2.502 180 I HA -0.307 3.863 4.170 -0.001 0.000 0.258 180 I C 1.860 177.954 176.117 -0.038 0.000 1.172 180 I CA 1.124 62.401 61.300 -0.038 0.000 1.430 180 I CB 0.210 38.190 38.000 -0.033 0.000 1.086 180 I HN 0.497 nan 8.210 nan 0.000 0.440 181 A N -0.492 122.311 122.820 -0.029 0.000 2.119 181 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 181 A C 1.505 179.070 177.584 -0.033 0.000 1.153 181 A CA 1.313 53.334 52.037 -0.027 0.000 0.692 181 A CB -0.326 18.662 19.000 -0.021 0.000 0.799 181 A HN 0.421 nan 8.150 nan 0.000 0.458 182 D N -0.221 120.156 120.400 -0.039 0.000 2.325 182 D HA 0.184 4.824 4.640 -0.001 0.000 0.225 182 D C -0.204 176.049 176.300 -0.077 0.000 1.096 182 D CA 0.229 54.201 54.000 -0.047 0.000 0.844 182 D CB 0.366 41.145 40.800 -0.036 0.000 0.925 182 D HN 0.143 nan 8.370 nan 0.000 0.513 183 V N 2.086 121.949 119.914 -0.086 0.000 2.432 183 V HA 0.210 4.330 4.120 -0.001 0.000 0.275 183 V C -2.045 174.001 176.094 -0.079 0.000 1.043 183 V CA -1.870 60.352 62.300 -0.129 0.000 0.925 183 V CB 1.414 33.150 31.823 -0.145 0.000 0.985 183 V HN -0.134 nan 8.190 nan 0.000 0.466 184 P HA 0.113 nan 4.420 nan 0.000 0.261 184 P C 0.993 178.286 177.300 -0.012 0.000 1.173 184 P CA 1.757 64.814 63.100 -0.071 0.000 0.760 184 P CB 0.396 32.026 31.700 -0.117 0.000 0.783 185 G N 2.771 111.539 108.800 -0.054 0.000 2.195 185 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.246 185 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.246 185 G C 0.057 174.941 174.900 -0.028 0.000 0.984 185 G CA -0.470 44.579 45.100 -0.085 0.000 0.633 185 G HN 0.482 nan 8.290 nan 0.000 0.525 186 I N 2.464 123.033 120.570 -0.001 0.000 2.337 186 I HA 0.538 4.707 4.170 -0.001 0.000 0.285 186 I C 1.189 177.295 176.117 -0.018 0.000 1.041 186 I CA -0.418 60.882 61.300 -0.000 0.000 1.199 186 I CB 0.208 38.212 38.000 0.008 0.000 1.370 186 I HN 0.152 nan 8.210 nan 0.000 0.470 187 G N 4.723 113.510 108.800 -0.022 0.000 2.532 187 G HA2 0.237 4.197 3.960 -0.001 0.000 0.291 187 G HA3 0.237 4.197 3.960 -0.001 0.000 0.291 187 G C 0.730 175.618 174.900 -0.020 0.000 1.349 187 G CA -0.509 44.577 45.100 -0.023 0.000 1.038 187 G HN 0.625 nan 8.290 nan 0.000 0.518 188 N N -0.814 117.874 118.700 -0.020 0.000 2.018 188 N HA -0.189 4.551 4.740 -0.001 0.000 0.196 188 N C 2.263 177.762 175.510 -0.017 0.000 1.043 188 N CA 1.297 54.337 53.050 -0.018 0.000 0.856 188 N CB -0.184 38.294 38.487 -0.017 0.000 1.042 188 N HN 0.427 nan 8.380 nan 0.000 0.423 189 I N 0.903 121.462 120.570 -0.018 0.000 2.151 189 I HA -0.304 3.865 4.170 -0.001 0.000 0.243 189 I C 2.195 178.301 176.117 -0.019 0.000 1.080 189 I CA 1.272 62.561 61.300 -0.018 0.000 1.339 189 I CB -0.516 37.473 38.000 -0.019 0.000 1.039 189 I HN 0.246 nan 8.210 nan 0.000 0.409 190 T N 0.455 114.998 114.554 -0.018 0.000 2.770 190 T HA -0.065 4.284 4.350 -0.001 0.000 0.263 190 T C 2.081 176.771 174.700 -0.016 0.000 1.039 190 T CA 1.228 63.318 62.100 -0.017 0.000 1.142 190 T CB -0.332 68.529 68.868 -0.011 0.000 0.868 190 T HN 0.467 nan 8.240 nan 0.000 0.435 191 A N 1.595 124.406 122.820 -0.016 0.000 1.908 191 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 191 A C 2.222 179.796 177.584 -0.017 0.000 1.181 191 A CA 2.064 54.091 52.037 -0.016 0.000 0.627 191 A CB -0.629 18.361 19.000 -0.017 0.000 0.818 191 A HN 0.433 nan 8.150 nan 0.000 0.445 192 E N 0.313 120.503 120.200 -0.016 0.000 2.031 192 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 192 E C 1.954 178.543 176.600 -0.017 0.000 0.994 192 E CA 1.861 58.251 56.400 -0.016 0.000 0.800 192 E CB -0.274 29.417 29.700 -0.015 0.000 0.752 192 E HN 0.623 nan 8.360 nan 0.000 0.447 193 K N -0.108 120.281 120.400 -0.019 0.000 2.103 193 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 193 K C 2.292 178.878 176.600 -0.023 0.000 1.048 193 K CA 1.365 57.639 56.287 -0.022 0.000 0.930 193 K CB -0.246 32.239 32.500 -0.025 0.000 0.716 193 K HN 0.193 nan 8.250 nan 0.000 0.444 194 L N 1.022 122.232 121.223 -0.022 0.000 2.056 194 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 194 L C 2.624 179.482 176.870 -0.019 0.000 1.078 194 L CA 1.158 55.984 54.840 -0.022 0.000 0.749 194 L CB -0.373 41.674 42.059 -0.021 0.000 0.901 194 L HN 0.164 nan 8.230 nan 0.000 0.433 195 K N 0.789 121.179 120.400 -0.017 0.000 2.044 195 K HA -0.242 4.077 4.320 -0.001 0.000 0.210 195 K C 2.074 178.665 176.600 -0.014 0.000 1.049 195 K CA 1.661 57.939 56.287 -0.014 0.000 0.927 195 K CB 0.006 32.498 32.500 -0.013 0.000 0.713 195 K HN 0.197 nan 8.250 nan 0.000 0.443 196 K N 0.250 120.641 120.400 -0.015 0.000 2.281 196 K HA -0.112 4.208 4.320 -0.001 0.000 0.203 196 K C 1.467 178.058 176.600 -0.015 0.000 1.046 196 K CA 0.904 57.182 56.287 -0.015 0.000 0.938 196 K CB -0.014 32.477 32.500 -0.016 0.000 0.737 196 K HN 0.234 nan 8.250 nan 0.000 0.458 197 L N -0.011 121.201 121.223 -0.017 0.000 2.685 197 L HA 0.166 4.506 4.340 -0.001 0.000 0.233 197 L C 0.897 177.759 176.870 -0.014 0.000 1.173 197 L CA -0.109 54.720 54.840 -0.018 0.000 0.961 197 L CB 0.195 42.240 42.059 -0.024 0.000 1.217 197 L HN 0.301 nan 8.230 nan 0.000 0.478 198 G N 1.035 109.828 108.800 -0.012 0.000 2.187 198 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.261 198 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.261 198 G C 0.264 175.158 174.900 -0.009 0.000 1.000 198 G CA 0.145 45.239 45.100 -0.009 0.000 0.718 198 G HN 0.389 nan 8.290 nan 0.000 0.519 199 I N 1.091 121.654 120.570 -0.012 0.000 2.307 199 I HA 0.257 4.426 4.170 -0.001 0.000 0.287 199 I C 0.700 176.809 176.117 -0.014 0.000 1.054 199 I CA -0.539 60.753 61.300 -0.012 0.000 1.218 199 I CB 0.751 38.742 38.000 -0.016 0.000 1.398 199 I HN 0.044 nan 8.210 nan 0.000 0.475 200 N N 4.758 123.451 118.700 -0.012 0.000 2.210 200 N HA 0.147 4.887 4.740 -0.001 0.000 0.203 200 N C -0.008 175.494 175.510 -0.013 0.000 1.175 200 N CA 0.080 53.122 53.050 -0.012 0.000 0.894 200 N CB 1.021 39.503 38.487 -0.009 0.000 1.041 200 N HN 0.426 nan 8.380 nan 0.000 0.506 201 K N 0.589 120.982 120.400 -0.011 0.000 2.395 201 K HA 0.374 4.694 4.320 -0.001 0.000 0.247 201 K C 1.211 177.804 176.600 -0.013 0.000 0.973 201 K CA -0.660 55.622 56.287 -0.009 0.000 0.828 201 K CB 1.793 34.292 32.500 -0.002 0.000 1.272 201 K HN -0.181 nan 8.250 nan 0.000 0.439 202 L N 0.816 122.031 121.223 -0.014 0.000 2.013 202 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 202 L C 2.319 179.184 176.870 -0.009 0.000 1.073 202 L CA 1.296 56.122 54.840 -0.023 0.000 0.753 202 L CB -0.384 41.667 42.059 -0.013 0.000 0.890 202 L HN 0.466 nan 8.230 nan 0.000 0.432 203 V N 0.231 120.147 119.914 0.002 0.000 2.453 203 V HA -0.333 3.787 4.120 -0.001 0.000 0.252 203 V C 1.945 178.042 176.094 0.005 0.000 1.068 203 V CA 2.305 64.609 62.300 0.005 0.000 1.070 203 V CB -0.456 31.371 31.823 0.006 0.000 0.664 203 V HN 0.507 nan 8.190 nan 0.000 0.461 204 D N 0.166 120.567 120.400 0.001 0.000 2.221 204 D HA -0.142 4.497 4.640 -0.001 0.000 0.204 204 D C 2.259 178.562 176.300 0.005 0.000 0.982 204 D CA 1.844 55.845 54.000 0.001 0.000 0.857 204 D CB -0.468 40.330 40.800 -0.003 0.000 0.934 204 D HN 0.753 nan 8.370 nan 0.000 0.475 205 T N -1.319 113.238 114.554 0.005 0.000 2.962 205 T HA -0.027 4.323 4.350 -0.001 0.000 0.270 205 T C 2.172 176.895 174.700 0.037 0.000 1.088 205 T CA 0.365 62.474 62.100 0.016 0.000 1.127 205 T CB -0.340 68.535 68.868 0.011 0.000 0.883 205 T HN 0.158 nan 8.240 nan 0.000 0.493 206 L N 1.748 122.988 121.223 0.029 0.000 2.240 206 L HA 0.066 4.406 4.340 -0.001 0.000 0.211 206 L C 2.793 179.683 176.870 0.034 0.000 1.106 206 L CA 1.151 56.013 54.840 0.035 0.000 0.793 206 L CB -0.443 41.631 42.059 0.024 0.000 0.927 206 L HN 0.433 nan 8.230 nan 0.000 0.446 207 S N -1.064 114.651 115.700 0.025 0.000 2.575 207 S HA 0.152 4.622 4.470 -0.001 0.000 0.215 207 S C 0.603 175.218 174.600 0.025 0.000 0.966 207 S CA -0.334 57.880 58.200 0.022 0.000 0.911 207 S CB -0.089 63.119 63.200 0.013 0.000 0.780 207 S HN 0.279 nan 8.310 nan 0.000 0.514 208 I N 1.558 122.146 120.570 0.030 0.000 2.577 208 I HA 0.343 4.512 4.170 -0.001 0.000 0.305 208 I C -0.011 176.136 176.117 0.050 0.000 0.986 208 I CA -0.880 60.436 61.300 0.027 0.000 1.189 208 I CB 1.699 39.705 38.000 0.011 0.000 1.355 208 I HN 0.118 nan 8.210 nan 0.000 0.476 209 E N 4.758 124.984 120.200 0.044 0.000 2.417 209 E HA -0.081 4.268 4.350 -0.001 0.000 0.261 209 E C 0.202 176.858 176.600 0.094 0.000 1.000 209 E CA 0.069 56.512 56.400 0.072 0.000 0.919 209 E CB 0.632 30.361 29.700 0.047 0.000 0.955 209 E HN 0.578 nan 8.360 nan 0.000 0.455 210 F N 5.302 125.254 119.950 0.003 0.000 2.011 210 F HA -0.307 4.220 4.527 -0.001 0.000 0.296 210 F C 1.641 177.445 175.800 0.005 0.000 1.144 210 F CA 2.239 60.242 58.000 0.005 0.000 1.185 210 F CB -0.071 38.933 39.000 0.007 0.000 0.961 210 F HN 0.639 nan 8.300 nan 0.000 0.485 211 D N 0.136 120.592 120.400 0.094 0.000 2.239 211 D HA -0.260 4.379 4.640 -0.001 0.000 0.202 211 D C 2.174 178.404 176.300 -0.117 0.000 0.993 211 D CA 1.546 55.526 54.000 -0.034 0.000 0.874 211 D CB -0.375 40.474 40.800 0.082 0.000 0.922 211 D HN 0.408 nan 8.370 nan 0.000 0.464 212 K N 0.336 120.685 120.400 -0.084 0.000 2.103 212 K HA -0.114 4.206 4.320 -0.001 0.000 0.204 212 K C 2.190 178.713 176.600 -0.128 0.000 1.052 212 K CA 0.256 56.497 56.287 -0.078 0.000 0.945 212 K CB -0.000 32.477 32.500 -0.039 0.000 0.722 212 K HN 0.007 nan 8.250 nan 0.000 0.443 213 L N 1.908 123.016 121.223 -0.192 0.000 2.072 213 L HA -0.115 4.225 4.340 -0.001 0.000 0.205 213 L C 2.281 178.974 176.870 -0.295 0.000 1.079 213 L CA 1.785 56.493 54.840 -0.220 0.000 0.752 213 L CB -0.523 41.397 42.059 -0.230 0.000 0.906 213 L HN 0.066 nan 8.230 nan 0.000 0.436 214 K N -0.581 119.521 120.400 -0.497 0.000 2.009 214 K HA -0.158 4.162 4.320 -0.001 0.000 0.210 214 K C 1.985 178.460 176.600 -0.208 0.000 1.049 214 K CA 1.640 57.665 56.287 -0.436 0.000 0.929 214 K CB -0.839 31.324 32.500 -0.562 0.000 0.714 214 K HN 0.459 nan 8.250 nan 0.000 0.440 215 G N 0.925 109.628 108.800 -0.163 0.000 2.479 215 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.220 215 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.220 215 G C 1.300 176.154 174.900 -0.077 0.000 1.115 215 G CA 1.089 46.134 45.100 -0.092 0.000 0.757 215 G HN 0.336 nan 8.290 nan 0.000 0.560 216 M N 0.568 120.114 119.600 -0.090 0.000 2.257 216 M HA 0.276 4.755 4.480 -0.001 0.000 0.260 216 M C 2.201 178.465 176.300 -0.060 0.000 1.102 216 M CA 1.058 56.318 55.300 -0.067 0.000 1.169 216 M CB -0.116 32.446 32.600 -0.065 0.000 1.323 216 M HN 0.305 nan 8.290 nan 0.000 0.447 217 I N -2.448 118.079 120.570 -0.072 0.000 3.956 217 I HA 0.532 4.702 4.170 -0.001 0.000 0.333 217 I C 0.587 176.674 176.117 -0.050 0.000 1.302 217 I CA 0.091 61.360 61.300 -0.052 0.000 1.122 217 I CB -0.548 37.427 38.000 -0.042 0.000 1.013 217 I HN 0.367 nan 8.210 nan 0.000 0.405 218 G N 2.230 110.988 108.800 -0.070 0.000 2.712 218 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.686 218 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.686 218 G C 0.097 174.962 174.900 -0.058 0.000 1.181 218 G CA 0.104 45.171 45.100 -0.055 0.000 0.762 218 G HN 0.465 nan 8.290 nan 0.000 0.641 219 E N 0.728 120.910 120.200 -0.029 0.000 2.058 219 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 219 E C 2.836 179.490 176.600 0.091 0.000 0.997 219 E CA 2.212 58.632 56.400 0.033 0.000 0.801 219 E CB -0.221 29.538 29.700 0.097 0.000 0.746 219 E HN 1.213 nan 8.360 nan 0.000 0.450 220 A N 1.064 123.923 122.820 0.064 0.000 1.873 220 A HA -0.282 4.038 4.320 -0.001 0.000 0.218 220 A C 2.133 179.781 177.584 0.107 0.000 1.193 220 A CA 2.230 54.311 52.037 0.074 0.000 0.629 220 A CB -0.567 18.448 19.000 0.024 0.000 0.826 220 A HN 0.161 nan 8.150 nan 0.000 0.447 221 K N -0.472 119.972 120.400 0.074 0.000 2.026 221 K HA -0.005 4.315 4.320 -0.001 0.000 0.208 221 K C 2.261 178.954 176.600 0.156 0.000 1.048 221 K CA 1.356 57.719 56.287 0.125 0.000 0.929 221 K CB -0.456 32.080 32.500 0.059 0.000 0.713 221 K HN 0.450 nan 8.250 nan 0.000 0.439 222 A N 1.254 124.116 122.820 0.070 0.000 1.873 222 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 222 A C 1.915 179.623 177.584 0.206 0.000 1.193 222 A CA 2.007 54.071 52.037 0.045 0.000 0.629 222 A CB -0.471 18.409 19.000 -0.201 0.000 0.826 222 A HN 0.242 nan 8.150 nan 0.000 0.447 223 K N -1.841 118.733 120.400 0.289 0.000 2.057 223 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 223 K C 2.021 178.760 176.600 0.232 0.000 1.049 223 K CA 1.713 58.174 56.287 0.290 0.000 0.931 223 K CB -0.441 32.209 32.500 0.249 0.000 0.714 223 K HN 0.621 nan 8.250 nan 0.000 0.440 224 Y N 1.964 122.324 120.300 0.101 0.000 2.097 224 Y HA -0.240 4.310 4.550 -0.001 0.000 0.282 224 Y C 1.771 177.698 175.900 0.046 0.000 1.152 224 Y CA 1.510 59.658 58.100 0.081 0.000 1.136 224 Y CB -0.461 38.019 38.460 0.033 0.000 0.975 224 Y HN -0.066 nan 8.280 nan 0.000 0.498 225 L N -0.446 120.681 121.223 -0.160 0.000 2.093 225 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 225 L C 2.543 179.333 176.870 -0.133 0.000 1.085 225 L CA 1.320 55.987 54.840 -0.289 0.000 0.755 225 L CB -0.546 41.440 42.059 -0.123 0.000 0.904 225 L HN 0.272 nan 8.230 nan 0.000 0.435 226 I N -0.161 120.409 120.570 0.000 0.000 2.226 226 I HA -0.307 3.863 4.170 -0.001 0.000 0.245 226 I C 2.839 178.973 176.117 0.027 0.000 1.100 226 I CA 1.636 62.962 61.300 0.042 0.000 1.374 226 I CB -0.327 37.748 38.000 0.125 0.000 1.057 226 I HN 0.368 nan 8.210 nan 0.000 0.413 227 S N 1.149 116.876 115.700 0.044 0.000 2.399 227 S HA -0.147 4.323 4.470 -0.001 0.000 0.231 227 S C 1.998 176.645 174.600 0.078 0.000 1.022 227 S CA 0.965 59.214 58.200 0.081 0.000 0.983 227 S CB -0.689 62.605 63.200 0.157 0.000 0.803 227 S HN 0.418 nan 8.310 nan 0.000 0.480 228 L N 1.052 122.254 121.223 -0.036 0.000 2.072 228 L HA 0.051 4.390 4.340 -0.001 0.000 0.205 228 L C 3.222 180.110 176.870 0.030 0.000 1.079 228 L CA 1.108 55.920 54.840 -0.046 0.000 0.752 228 L CB -0.799 41.061 42.059 -0.332 0.000 0.906 228 L HN 0.484 nan 8.230 nan 0.000 0.436 229 A N -0.020 122.794 122.820 -0.010 0.000 1.933 229 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 229 A C 2.244 179.845 177.584 0.028 0.000 1.175 229 A CA 1.354 53.399 52.037 0.014 0.000 0.628 229 A CB -0.442 18.559 19.000 0.002 0.000 0.814 229 A HN 0.337 nan 8.150 nan 0.000 0.444 230 R N -0.968 119.552 120.500 0.033 0.000 2.313 230 R HA -0.005 4.335 4.340 -0.001 0.000 0.199 230 R C 0.024 176.348 176.300 0.040 0.000 0.958 230 R CA 0.553 56.672 56.100 0.031 0.000 1.047 230 R CB -0.054 30.264 30.300 0.030 0.000 0.955 230 R HN 0.465 nan 8.270 nan 0.000 0.481 231 D N 1.008 121.445 120.400 0.062 0.000 2.723 231 D HA -0.191 4.449 4.640 -0.001 0.000 0.236 231 D C -0.024 176.322 176.300 0.076 0.000 1.138 231 D CA 1.059 55.099 54.000 0.068 0.000 0.676 231 D CB -0.889 39.919 40.800 0.015 0.000 1.069 231 D HN 0.483 nan 8.370 nan 0.000 0.430 232 E N -1.224 119.036 120.200 0.100 0.000 2.485 232 E HA 0.017 4.366 4.350 -0.001 0.000 0.213 232 E C 0.380 177.041 176.600 0.101 0.000 0.923 232 E CA -0.498 55.947 56.400 0.076 0.000 1.054 232 E CB 0.506 30.235 29.700 0.049 0.000 1.077 232 E HN 0.480 nan 8.360 nan 0.000 0.509 233 Y N 2.982 123.304 120.300 0.037 0.000 2.620 233 Y HA -0.026 4.524 4.550 -0.001 0.000 0.330 233 Y C 0.249 176.184 175.900 0.059 0.000 1.186 233 Y CA 0.451 58.579 58.100 0.046 0.000 1.467 233 Y CB 0.411 38.892 38.460 0.035 0.000 1.262 233 Y HN -0.019 nan 8.280 nan 0.000 0.550 234 N N 4.391 122.691 118.700 -0.668 0.000 2.861 234 N HA -0.052 4.688 4.740 -0.001 0.000 0.203 234 N C -1.670 173.575 175.510 -0.442 0.000 1.339 234 N CA -0.294 52.505 53.050 -0.419 0.000 1.208 234 N CB -0.224 38.206 38.487 -0.095 0.000 1.579 234 N HN 0.622 nan 8.380 nan 0.000 0.583 235 E N 1.679 121.448 120.200 -0.720 0.000 2.415 235 E HA 0.199 4.549 4.350 -0.001 0.000 0.262 235 E C -2.024 174.459 176.600 -0.195 0.000 1.038 235 E CA -0.717 55.459 56.400 -0.373 0.000 0.921 235 E CB 0.753 30.263 29.700 -0.316 0.000 0.950 235 E HN 0.444 nan 8.360 nan 0.000 0.438 236 P HA 0.214 nan 4.420 nan 0.000 0.277 236 P C -0.296 176.973 177.300 -0.052 0.000 1.240 236 P CA -0.511 62.550 63.100 -0.065 0.000 0.798 236 P CB 0.638 32.311 31.700 -0.045 0.000 0.979 237 I N 3.095 123.654 120.570 -0.018 0.000 2.471 237 I HA 0.164 4.333 4.170 -0.001 0.000 0.286 237 I C 1.319 177.448 176.117 0.019 0.000 1.079 237 I CA 0.369 61.672 61.300 0.005 0.000 1.398 237 I CB -0.184 37.854 38.000 0.065 0.000 1.403 237 I HN 0.366 nan 8.210 nan 0.000 0.530 238 R N 2.672 123.184 120.500 0.020 0.000 2.686 238 R HA 0.607 4.947 4.340 -0.001 0.000 0.283 238 R C -0.721 175.605 176.300 0.043 0.000 0.978 238 R CA -0.831 55.284 56.100 0.026 0.000 0.897 238 R CB 0.666 30.971 30.300 0.009 0.000 1.192 238 R HN 0.358 nan 8.270 nan 0.000 0.457 239 T N 2.986 117.565 114.554 0.041 0.000 2.905 239 T HA 0.003 4.353 4.350 -0.001 0.000 0.299 239 T C 0.176 174.902 174.700 0.043 0.000 1.024 239 T CA 0.235 62.362 62.100 0.045 0.000 1.151 239 T CB 0.082 68.971 68.868 0.035 0.000 0.987 239 T HN 0.222 nan 8.240 nan 0.000 0.535 240 R N 2.697 123.228 120.500 0.050 0.000 2.298 240 R HA 0.300 4.639 4.340 -0.001 0.000 0.310 240 R C -0.729 175.599 176.300 0.047 0.000 1.068 240 R CA -0.347 55.782 56.100 0.049 0.000 0.957 240 R CB 0.911 31.246 30.300 0.057 0.000 1.003 240 R HN 0.348 nan 8.270 nan 0.000 0.454 241 V N 5.067 125.012 119.914 0.051 0.000 2.293 241 V HA 0.219 4.339 4.120 -0.001 0.000 0.275 241 V C 0.775 176.927 176.094 0.096 0.000 1.021 241 V CA -0.710 61.629 62.300 0.066 0.000 0.815 241 V CB 0.964 32.827 31.823 0.067 0.000 1.025 241 V HN 0.624 nan 8.190 nan 0.000 0.448 242 R N 3.697 124.261 120.500 0.106 0.000 2.513 242 R HA -0.001 4.339 4.340 -0.001 0.000 0.333 242 R C 1.090 177.569 176.300 0.298 0.000 0.925 242 R CA 0.363 56.556 56.100 0.155 0.000 1.072 242 R CB 0.329 30.704 30.300 0.124 0.000 0.914 242 R HN 0.641 nan 8.270 nan 0.000 0.408 243 K N 1.003 121.509 120.400 0.176 0.000 2.314 243 K HA -0.003 4.317 4.320 -0.001 0.000 0.198 243 K C 0.421 176.965 176.600 -0.093 0.000 1.045 243 K CA 0.679 57.002 56.287 0.059 0.000 0.988 243 K CB 0.381 32.865 32.500 -0.027 0.000 0.783 243 K HN 0.600 nan 8.250 nan 0.000 0.484 244 S N 0.040 115.794 115.700 0.091 0.000 2.556 244 S HA 0.632 5.102 4.470 -0.001 0.000 0.271 244 S C -0.833 173.924 174.600 0.262 0.000 1.135 244 S CA -1.016 57.232 58.200 0.080 0.000 0.858 244 S CB 1.752 64.923 63.200 -0.048 0.000 1.114 244 S HN 0.052 nan 8.310 nan 0.000 0.468 245 I N 0.966 121.731 120.570 0.325 0.000 2.607 245 I HA 0.736 4.906 4.170 -0.001 0.000 0.290 245 I C 0.141 176.398 176.117 0.234 0.000 1.129 245 I CA -0.451 61.001 61.300 0.253 0.000 1.042 245 I CB 2.253 40.394 38.000 0.234 0.000 1.242 245 I HN 1.087 nan 8.210 nan 0.000 0.421 246 G N 3.798 112.691 108.800 0.155 0.000 2.608 246 G HA2 0.743 4.702 3.960 -0.001 0.000 0.291 246 G HA3 0.743 4.702 3.960 -0.001 0.000 0.291 246 G C -2.135 172.831 174.900 0.111 0.000 1.425 246 G CA -0.691 44.487 45.100 0.130 0.000 0.787 246 G HN 0.513 nan 8.290 nan 0.000 0.484 247 R N -0.448 120.113 120.500 0.100 0.000 2.673 247 R HA 0.754 5.093 4.340 -0.001 0.000 0.281 247 R C -1.666 174.672 176.300 0.064 0.000 0.991 247 R CA -0.751 55.407 56.100 0.095 0.000 0.896 247 R CB 1.569 31.947 30.300 0.130 0.000 1.201 247 R HN 0.528 nan 8.270 nan 0.000 0.457 248 I N 5.584 126.186 120.570 0.053 0.000 2.545 248 I HA 0.520 4.690 4.170 -0.001 0.000 0.292 248 I C -0.986 175.154 176.117 0.038 0.000 1.040 248 I CA -0.926 60.393 61.300 0.032 0.000 1.068 248 I CB 2.132 40.140 38.000 0.014 0.000 1.251 248 I HN 0.644 nan 8.210 nan 0.000 0.424 249 V N 2.690 122.622 119.914 0.030 0.000 2.823 249 V HA 0.613 4.732 4.120 -0.001 0.000 0.312 249 V C -0.160 175.905 176.094 -0.049 0.000 1.072 249 V CA -0.470 61.849 62.300 0.031 0.000 0.937 249 V CB 1.585 33.474 31.823 0.109 0.000 1.013 249 V HN 0.704 nan 8.190 nan 0.000 0.430 250 T N 5.721 120.237 114.554 -0.064 0.000 2.856 250 T HA 0.545 4.895 4.350 -0.001 0.000 0.292 250 T C 0.054 174.580 174.700 -0.291 0.000 0.980 250 T CA -0.194 61.821 62.100 -0.142 0.000 1.091 250 T CB 0.818 69.633 68.868 -0.088 0.000 0.936 250 T HN 0.713 nan 8.240 nan 0.000 0.503 251 M N 2.458 121.770 119.600 -0.481 0.000 2.314 251 M HA 0.311 4.791 4.480 -0.001 0.000 0.342 251 M C 1.618 177.721 176.300 -0.329 0.000 1.171 251 M CA -0.820 53.959 55.300 -0.868 0.000 1.098 251 M CB 1.119 33.121 32.600 -0.995 0.000 1.559 251 M HN 0.513 nan 8.290 nan 0.000 0.459 252 K N 2.363 122.691 120.400 -0.120 0.000 2.089 252 K HA -0.162 4.157 4.320 -0.001 0.000 0.210 252 K C 0.145 176.750 176.600 0.007 0.000 1.048 252 K CA 1.759 58.070 56.287 0.040 0.000 0.926 252 K CB 0.178 32.778 32.500 0.167 0.000 0.714 252 K HN 0.744 nan 8.250 nan 0.000 0.448 253 R N -0.694 119.797 120.500 -0.014 0.000 2.604 253 R HA 0.367 4.707 4.340 -0.001 0.000 0.270 253 R C -1.301 174.981 176.300 -0.031 0.000 1.052 253 R CA -0.888 55.212 56.100 0.000 0.000 0.902 253 R CB 0.483 30.808 30.300 0.041 0.000 1.233 253 R HN -0.146 nan 8.270 nan 0.000 0.455 254 N N 0.926 119.611 118.700 -0.026 0.000 2.226 254 N HA 0.161 4.900 4.740 -0.001 0.000 0.232 254 N C -0.698 174.802 175.510 -0.017 0.000 1.255 254 N CA 0.833 53.864 53.050 -0.032 0.000 0.855 254 N CB 0.640 39.119 38.487 -0.014 0.000 1.095 254 N HN 0.680 nan 8.380 nan 0.000 0.444 255 S N -0.784 114.904 115.700 -0.020 0.000 2.683 255 S HA 0.421 4.890 4.470 -0.001 0.000 0.278 255 S C -1.389 173.207 174.600 -0.007 0.000 1.059 255 S CA -0.915 57.283 58.200 -0.003 0.000 0.847 255 S CB 0.539 63.748 63.200 0.015 0.000 1.078 255 S HN 0.719 nan 8.310 nan 0.000 0.456 256 R N 1.977 122.477 120.500 0.000 0.000 2.615 256 R HA 0.331 4.670 4.340 -0.001 0.000 0.448 256 R C -0.230 176.072 176.300 0.004 0.000 1.009 256 R CA -0.527 55.572 56.100 -0.002 0.000 1.111 256 R CB -0.333 29.965 30.300 -0.004 0.000 1.461 256 R HN 0.472 nan 8.270 nan 0.000 0.587 257 N N 2.021 120.727 118.700 0.010 0.000 2.462 257 N HA 0.020 4.759 4.740 -0.001 0.000 0.242 257 N C 0.730 176.247 175.510 0.012 0.000 1.010 257 N CA -0.264 52.795 53.050 0.014 0.000 0.939 257 N CB 1.136 39.636 38.487 0.022 0.000 1.127 257 N HN 0.124 nan 8.380 nan 0.000 0.509 258 L N 4.141 125.367 121.223 0.006 0.000 2.137 258 L HA -0.166 4.173 4.340 -0.001 0.000 0.213 258 L C 1.803 178.669 176.870 -0.007 0.000 1.085 258 L CA 1.881 56.718 54.840 -0.004 0.000 0.760 258 L CB -0.287 41.774 42.059 0.005 0.000 0.893 258 L HN 0.613 nan 8.230 nan 0.000 0.434 259 E N -0.633 119.574 120.200 0.012 0.000 2.285 259 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 259 E C 1.977 178.586 176.600 0.015 0.000 0.997 259 E CA 0.897 57.308 56.400 0.019 0.000 0.845 259 E CB 0.095 29.814 29.700 0.031 0.000 0.782 259 E HN 0.727 nan 8.360 nan 0.000 0.491 260 E N 0.222 120.438 120.200 0.027 0.000 2.318 260 E HA -0.006 4.343 4.350 -0.001 0.000 0.193 260 E C 1.842 178.501 176.600 0.098 0.000 0.998 260 E CA 0.191 56.623 56.400 0.053 0.000 0.859 260 E CB 0.227 29.966 29.700 0.066 0.000 0.812 260 E HN 0.167 nan 8.360 nan 0.000 0.492 261 I N 0.374 120.982 120.570 0.063 0.000 2.628 261 I HA -0.117 4.053 4.170 -0.001 0.000 0.255 261 I C 2.195 178.291 176.117 -0.035 0.000 1.119 261 I CA 0.239 61.602 61.300 0.105 0.000 1.448 261 I CB -0.131 37.882 38.000 0.022 0.000 1.133 261 I HN -0.050 nan 8.210 nan 0.000 0.438 262 K N 0.914 121.193 120.400 -0.202 0.000 2.108 262 K HA -0.263 4.056 4.320 -0.001 0.000 0.219 262 K C -0.453 175.785 176.600 -0.602 0.000 1.054 262 K CA 2.410 58.348 56.287 -0.582 0.000 0.945 262 K CB -1.624 30.625 32.500 -0.418 0.000 0.728 262 K HN 0.256 nan 8.250 nan 0.000 0.462 263 P HA -0.187 nan 4.420 nan 0.000 0.213 263 P C 1.097 178.295 177.300 -0.170 0.000 1.170 263 P CA 1.508 64.517 63.100 -0.151 0.000 0.902 263 P CB -0.127 31.399 31.700 -0.289 0.000 0.789 264 Y N -1.036 119.226 120.300 -0.063 0.000 2.114 264 Y HA -0.187 4.362 4.550 -0.001 0.000 0.282 264 Y C 2.385 178.242 175.900 -0.073 0.000 1.165 264 Y CA 1.049 59.121 58.100 -0.045 0.000 1.148 264 Y CB -1.614 36.816 38.460 -0.050 0.000 0.972 264 Y HN -0.130 nan 8.280 nan 0.000 0.504 265 L N -0.920 120.287 121.223 -0.027 0.000 1.989 265 L HA -0.234 4.105 4.340 -0.001 0.000 0.211 265 L C 2.054 178.877 176.870 -0.078 0.000 1.071 265 L CA 1.796 56.558 54.840 -0.130 0.000 0.749 265 L CB -0.946 40.917 42.059 -0.326 0.000 0.890 265 L HN 0.070 nan 8.230 nan 0.000 0.431 266 F N 0.044 119.955 119.950 -0.066 0.000 2.102 266 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 266 F C 2.795 178.556 175.800 -0.065 0.000 1.105 266 F CA 1.611 59.502 58.000 -0.182 0.000 1.239 266 F CB -1.220 37.760 39.000 -0.032 0.000 0.991 266 F HN 0.127 nan 8.300 nan 0.000 0.474 267 R N 0.509 121.126 120.500 0.195 0.000 2.113 267 R HA -0.240 4.099 4.340 -0.001 0.000 0.244 267 R C 2.328 178.715 176.300 0.146 0.000 1.142 267 R CA 1.750 57.937 56.100 0.145 0.000 0.953 267 R CB -0.594 29.766 30.300 0.100 0.000 0.860 267 R HN 0.264 nan 8.270 nan 0.000 0.438 268 A N 0.918 123.818 122.820 0.133 0.000 1.908 268 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 268 A C 2.186 179.883 177.584 0.189 0.000 1.181 268 A CA 1.630 53.749 52.037 0.136 0.000 0.627 268 A CB -0.531 18.525 19.000 0.094 0.000 0.818 268 A HN 0.393 nan 8.150 nan 0.000 0.445 269 I N -0.592 120.086 120.570 0.179 0.000 2.179 269 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 269 I C 2.576 178.915 176.117 0.370 0.000 1.088 269 I CA 1.365 62.848 61.300 0.305 0.000 1.357 269 I CB -0.482 37.564 38.000 0.077 0.000 1.051 269 I HN 0.301 nan 8.210 nan 0.000 0.409 270 E N 1.006 121.357 120.200 0.252 0.000 2.038 270 E HA -0.253 4.097 4.350 -0.001 0.000 0.195 270 E C 2.059 178.826 176.600 0.279 0.000 1.000 270 E CA 1.455 58.014 56.400 0.264 0.000 0.803 270 E CB -0.302 29.518 29.700 0.200 0.000 0.750 270 E HN 0.540 nan 8.360 nan 0.000 0.448 271 E N 0.276 120.617 120.200 0.235 0.000 2.160 271 E HA -0.118 4.232 4.350 -0.001 0.000 0.195 271 E C 2.165 178.943 176.600 0.295 0.000 0.991 271 E CA 0.974 57.521 56.400 0.244 0.000 0.810 271 E CB 0.035 29.845 29.700 0.184 0.000 0.742 271 E HN 0.040 nan 8.360 nan 0.000 0.466 272 S N -0.115 115.773 115.700 0.313 0.000 2.357 272 S HA -0.112 4.357 4.470 -0.001 0.000 0.221 272 S C 1.669 176.374 174.600 0.176 0.000 1.031 272 S CA 0.733 59.119 58.200 0.310 0.000 0.982 272 S CB -0.279 63.241 63.200 0.533 0.000 0.853 272 S HN 0.317 nan 8.310 nan 0.000 0.458 273 Y N 0.165 120.535 120.300 0.116 0.000 2.274 273 Y HA -0.192 4.358 4.550 -0.001 0.000 0.290 273 Y C 2.307 178.238 175.900 0.052 0.000 1.145 273 Y CA 1.600 59.693 58.100 -0.012 0.000 1.203 273 Y CB -0.359 38.096 38.460 -0.009 0.000 0.984 273 Y HN 0.366 nan 8.280 nan 0.000 0.533 274 Y N 0.951 121.328 120.300 0.129 0.000 2.200 274 Y HA -0.206 4.344 4.550 -0.001 0.000 0.290 274 Y C 2.048 177.958 175.900 0.017 0.000 1.137 274 Y CA 1.537 59.678 58.100 0.069 0.000 1.163 274 Y CB -0.345 38.160 38.460 0.075 0.000 0.988 274 Y HN -0.075 nan 8.280 nan 0.000 0.518 275 K N 0.011 120.356 120.400 -0.092 0.000 2.097 275 K HA -0.121 4.199 4.320 -0.001 0.000 0.205 275 K C 2.140 178.609 176.600 -0.218 0.000 1.050 275 K CA 1.331 57.499 56.287 -0.198 0.000 0.938 275 K CB -0.326 32.160 32.500 -0.022 0.000 0.718 275 K HN 0.361 nan 8.250 nan 0.000 0.442 276 L N 1.089 122.184 121.223 -0.213 0.000 1.971 276 L HA -0.219 4.120 4.340 -0.001 0.000 0.215 276 L C 0.252 176.937 176.870 -0.309 0.000 1.072 276 L CA 1.155 55.799 54.840 -0.327 0.000 0.758 276 L CB -0.729 41.035 42.059 -0.492 0.000 0.889 276 L HN 0.404 nan 8.230 nan 0.000 0.433 277 D N -0.213 120.045 120.400 -0.236 0.000 4.307 277 D HA -0.237 4.402 4.640 -0.001 0.000 0.231 277 D C 0.608 176.801 176.300 -0.177 0.000 1.031 277 D CA 0.739 54.628 54.000 -0.185 0.000 1.233 277 D CB 0.160 40.830 40.800 -0.218 0.000 0.755 277 D HN 0.324 nan 8.370 nan 0.000 0.379 278 K N 0.316 120.641 120.400 -0.125 0.000 3.443 278 K HA -0.279 4.041 4.320 -0.001 0.000 0.323 278 K C 0.575 177.088 176.600 -0.146 0.000 0.757 278 K CA 1.810 58.032 56.287 -0.108 0.000 1.417 278 K CB -1.468 30.974 32.500 -0.097 0.000 1.338 278 K HN 0.722 nan 8.250 nan 0.000 0.459 279 R N 1.363 121.712 120.500 -0.251 0.000 2.401 279 R HA 0.210 4.549 4.340 -0.001 0.000 0.299 279 R C 0.302 176.453 176.300 -0.247 0.000 1.064 279 R CA -0.142 55.752 56.100 -0.343 0.000 1.000 279 R CB 0.359 30.215 30.300 -0.740 0.000 0.973 279 R HN 0.022 nan 8.270 nan 0.000 0.438 280 I N 6.388 126.910 120.570 -0.080 0.000 2.330 280 I HA 0.285 4.454 4.170 -0.001 0.000 0.289 280 I C -2.001 174.214 176.117 0.163 0.000 1.001 280 I CA -3.090 58.214 61.300 0.007 0.000 1.193 280 I CB 1.212 39.233 38.000 0.035 0.000 1.345 280 I HN 0.389 nan 8.210 nan 0.000 0.461 281 P HA 0.371 nan 4.420 nan 0.000 0.286 281 P C -0.283 177.103 177.300 0.144 0.000 1.261 281 P CA -0.545 62.717 63.100 0.270 0.000 0.821 281 P CB 2.029 33.908 31.700 0.298 0.000 1.013 282 K N 0.450 120.926 120.400 0.126 0.000 2.380 282 K HA 0.372 4.691 4.320 -0.001 0.000 0.198 282 K C 0.635 177.363 176.600 0.213 0.000 1.070 282 K CA 0.014 56.370 56.287 0.113 0.000 1.040 282 K CB 0.960 33.515 32.500 0.091 0.000 0.903 282 K HN 0.514 nan 8.250 nan 0.000 0.549 283 A N 1.486 124.428 122.820 0.202 0.000 2.380 283 A HA 0.744 5.063 4.320 -0.001 0.000 0.315 283 A C -1.297 176.468 177.584 0.301 0.000 1.101 283 A CA -0.681 51.503 52.037 0.245 0.000 0.771 283 A CB 1.342 20.444 19.000 0.171 0.000 1.287 283 A HN 0.201 nan 8.150 nan 0.000 0.436 284 I N 0.546 121.269 120.570 0.256 0.000 2.752 284 I HA 0.609 4.779 4.170 -0.001 0.000 0.295 284 I C -1.805 174.316 176.117 0.006 0.000 1.219 284 I CA -0.481 60.902 61.300 0.138 0.000 1.030 284 I CB 1.965 40.075 38.000 0.184 0.000 1.259 284 I HN 0.864 nan 8.210 nan 0.000 0.423 285 H N 4.703 123.675 119.070 -0.164 0.000 2.717 285 H HA 0.606 5.161 4.556 -0.001 0.000 0.366 285 H C -1.140 174.102 175.328 -0.144 0.000 1.132 285 H CA -0.410 55.569 56.048 -0.115 0.000 1.180 285 H CB 2.450 32.154 29.762 -0.097 0.000 1.678 285 H HN 0.237 nan 8.280 nan 0.000 0.537 286 V N 3.735 123.650 119.914 0.002 0.000 2.459 286 V HA 0.449 4.569 4.120 -0.001 0.000 0.295 286 V C -0.497 175.596 176.094 -0.002 0.000 1.029 286 V CA -0.679 61.606 62.300 -0.025 0.000 0.874 286 V CB 1.733 33.536 31.823 -0.033 0.000 0.985 286 V HN 0.504 nan 8.190 nan 0.000 0.438 287 V N 3.441 123.347 119.914 -0.013 0.000 2.604 287 V HA 0.912 5.032 4.120 -0.001 0.000 0.305 287 V C 0.044 176.125 176.094 -0.020 0.000 1.043 287 V CA -0.549 61.745 62.300 -0.009 0.000 0.888 287 V CB 1.812 33.629 31.823 -0.011 0.000 0.995 287 V HN 1.005 nan 8.190 nan 0.000 0.429 288 A N 3.599 126.407 122.820 -0.020 0.000 2.374 288 A HA 0.835 5.155 4.320 -0.001 0.000 0.305 288 A C -1.036 176.532 177.584 -0.027 0.000 1.053 288 A CA -0.559 51.461 52.037 -0.029 0.000 0.726 288 A CB 1.855 20.837 19.000 -0.029 0.000 1.229 288 A HN 0.667 nan 8.150 nan 0.000 0.431 289 V N 3.253 123.146 119.914 -0.034 0.000 2.364 289 V HA 0.404 4.524 4.120 -0.001 0.000 0.272 289 V C 0.990 177.064 176.094 -0.033 0.000 1.036 289 V CA 0.033 62.314 62.300 -0.031 0.000 0.880 289 V CB 0.840 32.643 31.823 -0.034 0.000 0.991 289 V HN 1.079 nan 8.190 nan 0.000 0.460 290 T N 1.269 115.808 114.554 -0.025 0.000 2.766 290 T HA 0.153 4.502 4.350 -0.001 0.000 0.295 290 T C 1.261 175.949 174.700 -0.021 0.000 1.024 290 T CA 0.049 62.136 62.100 -0.022 0.000 1.018 290 T CB 0.696 69.554 68.868 -0.016 0.000 1.002 290 T HN 0.822 nan 8.240 nan 0.000 0.532 291 E N 0.737 120.927 120.200 -0.017 0.000 2.209 291 E HA -0.204 4.146 4.350 -0.001 0.000 0.196 291 E C 0.919 177.515 176.600 -0.007 0.000 0.993 291 E CA 1.438 57.831 56.400 -0.012 0.000 0.819 291 E CB -0.378 29.317 29.700 -0.008 0.000 0.745 291 E HN 0.856 nan 8.360 nan 0.000 0.477 292 D N 1.401 121.796 120.400 -0.007 0.000 2.358 292 D HA 0.026 4.666 4.640 -0.001 0.000 0.224 292 D C 0.848 177.144 176.300 -0.007 0.000 1.123 292 D CA -0.143 53.854 54.000 -0.005 0.000 0.833 292 D CB -0.035 40.761 40.800 -0.005 0.000 0.946 292 D HN 0.297 nan 8.370 nan 0.000 0.505 293 L N -0.676 120.542 121.223 -0.009 0.000 4.696 293 L HA -0.253 4.087 4.340 -0.001 0.000 0.425 293 L C 0.139 177.002 176.870 -0.012 0.000 1.115 293 L CA 0.530 55.363 54.840 -0.011 0.000 0.996 293 L CB -2.085 39.969 42.059 -0.008 0.000 2.077 293 L HN 0.114 nan 8.230 nan 0.000 0.792 294 D N 0.362 120.755 120.400 -0.012 0.000 2.358 294 D HA 0.600 5.240 4.640 -0.001 0.000 0.244 294 D C 0.150 176.443 176.300 -0.013 0.000 1.163 294 D CA -0.068 53.925 54.000 -0.011 0.000 0.945 294 D CB 0.735 41.529 40.800 -0.010 0.000 1.152 294 D HN 0.180 nan 8.370 nan 0.000 0.451 295 I N 1.489 122.052 120.570 -0.012 0.000 2.474 295 I HA 0.401 4.570 4.170 -0.001 0.000 0.294 295 I C -0.841 175.270 176.117 -0.010 0.000 1.005 295 I CA -1.012 60.281 61.300 -0.013 0.000 1.113 295 I CB 1.952 39.944 38.000 -0.013 0.000 1.289 295 I HN 0.073 nan 8.210 nan 0.000 0.436 296 V N 3.867 123.775 119.914 -0.010 0.000 2.686 296 V HA 0.588 4.708 4.120 -0.001 0.000 0.306 296 V C -0.369 175.725 176.094 -0.001 0.000 1.065 296 V CA -0.509 61.788 62.300 -0.006 0.000 0.894 296 V CB 1.843 33.660 31.823 -0.009 0.000 1.004 296 V HN 0.876 nan 8.190 nan 0.000 0.424 297 S N 4.839 120.545 115.700 0.011 0.000 2.569 297 S HA 0.888 5.358 4.470 -0.001 0.000 0.280 297 S C -1.124 173.491 174.600 0.024 0.000 1.111 297 S CA -1.033 57.184 58.200 0.028 0.000 0.887 297 S CB 2.901 66.139 63.200 0.064 0.000 1.095 297 S HN 0.581 nan 8.310 nan 0.000 0.476 298 R N 0.732 121.233 120.500 0.002 0.000 2.574 298 R HA 0.742 5.081 4.340 -0.001 0.000 0.288 298 R C -0.101 176.103 176.300 -0.160 0.000 1.004 298 R CA -0.363 55.705 56.100 -0.054 0.000 0.895 298 R CB 1.730 32.002 30.300 -0.046 0.000 1.191 298 R HN 1.042 nan 8.270 nan 0.000 0.444 299 G N 0.776 109.375 108.800 -0.335 0.000 2.798 299 G HA2 0.747 4.707 3.960 -0.001 0.000 0.286 299 G HA3 0.747 4.707 3.960 -0.001 0.000 0.286 299 G C -1.345 173.307 174.900 -0.414 0.000 1.389 299 G CA -0.534 44.159 45.100 -0.679 0.000 0.894 299 G HN 0.380 nan 8.290 nan 0.000 0.488 300 R N -1.001 119.297 120.500 -0.336 0.000 2.643 300 R HA 0.605 4.945 4.340 -0.001 0.000 0.269 300 R C -1.489 174.733 176.300 -0.129 0.000 1.037 300 R CA -0.467 55.497 56.100 -0.226 0.000 0.894 300 R CB 1.950 32.111 30.300 -0.231 0.000 1.238 300 R HN 0.582 nan 8.270 nan 0.000 0.459 301 T N 2.954 117.389 114.554 -0.198 0.000 2.885 301 T HA 0.603 4.952 4.350 -0.001 0.000 0.285 301 T C -1.159 173.409 174.700 -0.221 0.000 1.019 301 T CA -0.296 61.776 62.100 -0.046 0.000 1.010 301 T CB 0.738 69.597 68.868 -0.015 0.000 1.022 301 T HN 0.265 nan 8.240 nan 0.000 0.466 302 F N 2.391 122.310 119.950 -0.051 0.000 2.538 302 F HA 0.449 4.975 4.527 -0.001 0.000 0.325 302 F C -1.448 174.320 175.800 -0.053 0.000 1.066 302 F CA -2.434 55.508 58.000 -0.096 0.000 0.946 302 F CB 1.492 40.293 39.000 -0.331 0.000 1.199 302 F HN 0.318 nan 8.300 nan 0.000 0.473 303 P HA -0.028 nan 4.420 nan 0.000 0.245 303 P C -0.443 177.020 177.300 0.270 0.000 1.212 303 P CA 1.142 64.377 63.100 0.225 0.000 0.774 303 P CB 0.034 31.869 31.700 0.225 0.000 0.999 304 H N -2.505 116.668 119.070 0.172 0.000 2.960 304 H HA 0.584 5.139 4.556 -0.001 0.000 0.303 304 H C 0.020 175.411 175.328 0.106 0.000 1.412 304 H CA -0.895 55.223 56.048 0.117 0.000 1.227 304 H CB 0.255 30.073 29.762 0.093 0.000 1.912 304 H HN -0.151 nan 8.280 nan 0.000 0.583 305 G N -0.201 108.662 108.800 0.104 0.000 2.667 305 G HA2 0.419 4.379 3.960 -0.001 0.000 0.250 305 G HA3 0.419 4.379 3.960 -0.001 0.000 0.250 305 G C -0.337 174.508 174.900 -0.091 0.000 1.212 305 G CA -0.636 44.478 45.100 0.023 0.000 0.874 305 G HN 0.505 nan 8.290 nan 0.000 0.561 306 I N 0.807 121.332 120.570 -0.074 0.000 2.418 306 I HA 0.220 4.389 4.170 -0.001 0.000 0.287 306 I C 0.612 176.740 176.117 0.017 0.000 1.008 306 I CA -0.608 60.614 61.300 -0.131 0.000 1.104 306 I CB 1.948 39.857 38.000 -0.151 0.000 1.264 306 I HN 0.571 nan 8.210 nan 0.000 0.438 307 S N 5.276 120.971 115.700 -0.007 0.000 2.593 307 S HA 0.173 4.643 4.470 -0.001 0.000 0.269 307 S C 1.067 175.620 174.600 -0.078 0.000 1.334 307 S CA -0.484 57.710 58.200 -0.010 0.000 1.015 307 S CB 1.571 64.755 63.200 -0.027 0.000 0.912 307 S HN 0.784 nan 8.310 nan 0.000 0.541 308 K N 0.756 120.994 120.400 -0.270 0.000 2.103 308 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 308 K C 1.571 178.084 176.600 -0.144 0.000 1.048 308 K CA 1.837 57.778 56.287 -0.578 0.000 0.930 308 K CB -0.306 31.748 32.500 -0.742 0.000 0.716 308 K HN 0.742 nan 8.250 nan 0.000 0.444 309 E N -0.040 120.072 120.200 -0.146 0.000 2.058 309 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 309 E C 1.972 178.587 176.600 0.026 0.000 0.997 309 E CA 2.040 58.372 56.400 -0.113 0.000 0.801 309 E CB -0.583 29.043 29.700 -0.125 0.000 0.746 309 E HN 0.288 nan 8.360 nan 0.000 0.450 310 T N 0.843 115.401 114.554 0.008 0.000 2.635 310 T HA -0.254 4.095 4.350 -0.001 0.000 0.267 310 T C 1.975 176.739 174.700 0.107 0.000 1.040 310 T CA 1.691 63.805 62.100 0.023 0.000 1.156 310 T CB -0.644 68.169 68.868 -0.092 0.000 0.863 310 T HN 0.326 nan 8.240 nan 0.000 0.430 311 A N 0.521 123.433 122.820 0.153 0.000 1.903 311 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 311 A C 2.069 179.827 177.584 0.290 0.000 1.191 311 A CA 1.991 54.214 52.037 0.310 0.000 0.638 311 A CB -1.303 17.968 19.000 0.453 0.000 0.823 311 A HN 0.628 nan 8.150 nan 0.000 0.451 312 Y N 0.933 121.302 120.300 0.116 0.000 2.097 312 Y HA -0.271 4.279 4.550 -0.001 0.000 0.282 312 Y C 3.299 179.321 175.900 0.203 0.000 1.152 312 Y CA 2.215 60.404 58.100 0.147 0.000 1.136 312 Y CB -0.313 38.086 38.460 -0.101 0.000 0.975 312 Y HN 0.546 nan 8.280 nan 0.000 0.498 313 S N -0.229 115.645 115.700 0.291 0.000 2.343 313 S HA -0.248 4.221 4.470 -0.001 0.000 0.219 313 S C 1.927 176.651 174.600 0.207 0.000 1.033 313 S CA 1.480 59.812 58.200 0.218 0.000 1.014 313 S CB -0.620 62.672 63.200 0.152 0.000 0.915 313 S HN 0.389 nan 8.310 nan 0.000 0.435 314 E N 2.134 122.459 120.200 0.209 0.000 2.118 314 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 314 E C 2.265 178.972 176.600 0.178 0.000 0.992 314 E CA 1.667 58.201 56.400 0.224 0.000 0.804 314 E CB -0.629 29.255 29.700 0.307 0.000 0.741 314 E HN 0.783 nan 8.360 nan 0.000 0.458 315 S N -1.062 114.743 115.700 0.175 0.000 2.399 315 S HA -0.116 4.353 4.470 -0.001 0.000 0.231 315 S C 2.095 176.746 174.600 0.085 0.000 1.022 315 S CA 1.166 59.432 58.200 0.110 0.000 0.983 315 S CB -0.504 62.756 63.200 0.100 0.000 0.803 315 S HN 0.122 nan 8.310 nan 0.000 0.480 316 V N 2.068 122.063 119.914 0.135 0.000 2.548 316 V HA -0.094 4.026 4.120 -0.001 0.000 0.249 316 V C 2.645 178.782 176.094 0.072 0.000 1.055 316 V CA 1.772 64.132 62.300 0.099 0.000 1.065 316 V CB -0.680 31.244 31.823 0.168 0.000 0.681 316 V HN 0.487 nan 8.190 nan 0.000 0.462 317 K N 0.079 120.532 120.400 0.088 0.000 2.026 317 K HA -0.112 4.208 4.320 -0.001 0.000 0.208 317 K C 2.112 178.733 176.600 0.036 0.000 1.048 317 K CA 1.416 57.742 56.287 0.065 0.000 0.929 317 K CB -0.337 32.210 32.500 0.079 0.000 0.713 317 K HN 0.346 nan 8.250 nan 0.000 0.439 318 L N 0.827 122.069 121.223 0.032 0.000 2.083 318 L HA -0.195 4.145 4.340 -0.001 0.000 0.209 318 L C 2.450 179.317 176.870 -0.005 0.000 1.083 318 L CA 0.440 55.281 54.840 0.002 0.000 0.752 318 L CB -0.513 41.540 42.059 -0.010 0.000 0.899 318 L HN 0.188 nan 8.230 nan 0.000 0.433 319 L N 0.035 121.256 121.223 -0.002 0.000 2.012 319 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 319 L C 2.548 179.413 176.870 -0.009 0.000 1.073 319 L CA 1.860 56.691 54.840 -0.015 0.000 0.748 319 L CB -0.742 41.299 42.059 -0.030 0.000 0.891 319 L HN 0.283 nan 8.230 nan 0.000 0.431 320 Q N -0.597 119.205 119.800 0.002 0.000 2.119 320 Q HA -0.257 4.083 4.340 -0.001 0.000 0.201 320 Q C 2.276 178.277 176.000 0.001 0.000 0.972 320 Q CA 1.671 57.477 55.803 0.005 0.000 0.847 320 Q CB -0.241 28.506 28.738 0.015 0.000 0.903 320 Q HN 0.547 nan 8.270 nan 0.000 0.433 321 K N 1.007 121.407 120.400 -0.001 0.000 2.103 321 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 321 K C 1.900 178.495 176.600 -0.009 0.000 1.048 321 K CA 0.983 57.266 56.287 -0.007 0.000 0.930 321 K CB -0.005 32.487 32.500 -0.013 0.000 0.716 321 K HN 0.144 nan 8.250 nan 0.000 0.444 322 I N 0.447 121.011 120.570 -0.011 0.000 2.110 322 I HA -0.281 3.888 4.170 -0.001 0.000 0.236 322 I C 2.083 178.194 176.117 -0.010 0.000 1.068 322 I CA 0.626 61.919 61.300 -0.012 0.000 1.333 322 I CB -0.337 37.654 38.000 -0.015 0.000 1.054 322 I HN 0.134 nan 8.210 nan 0.000 0.402 323 L N 1.137 122.355 121.223 -0.009 0.000 2.151 323 L HA -0.264 4.076 4.340 -0.001 0.000 0.215 323 L C 2.503 179.371 176.870 -0.004 0.000 1.084 323 L CA 2.220 57.056 54.840 -0.007 0.000 0.764 323 L CB -0.892 41.164 42.059 -0.005 0.000 0.891 323 L HN 0.475 nan 8.230 nan 0.000 0.435 324 E N -1.800 118.398 120.200 -0.003 0.000 2.190 324 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 324 E C 1.663 178.261 176.600 -0.004 0.000 0.978 324 E CA 0.761 57.160 56.400 -0.002 0.000 0.839 324 E CB -0.371 29.329 29.700 -0.000 0.000 0.787 324 E HN 0.503 nan 8.360 nan 0.000 0.473 325 E N 0.528 120.725 120.200 -0.006 0.000 2.489 325 E HA 0.034 4.384 4.350 -0.001 0.000 0.193 325 E C -0.383 176.213 176.600 -0.006 0.000 1.057 325 E CA 0.134 56.530 56.400 -0.006 0.000 0.866 325 E CB 0.364 30.059 29.700 -0.008 0.000 0.916 325 E HN 0.174 nan 8.360 nan 0.000 0.500 326 D N 0.232 120.628 120.400 -0.007 0.000 2.970 326 D HA -0.011 4.628 4.640 -0.001 0.000 0.230 326 D C 0.081 176.378 176.300 -0.006 0.000 1.276 326 D CA -0.089 53.907 54.000 -0.007 0.000 0.910 326 D CB 1.321 42.116 40.800 -0.008 0.000 1.590 326 D HN 0.091 nan 8.370 nan 0.000 0.551 327 E N 2.364 122.561 120.200 -0.005 0.000 2.478 327 E HA 0.071 4.421 4.350 -0.001 0.000 0.194 327 E C 0.133 176.730 176.600 -0.005 0.000 1.045 327 E CA -0.083 56.315 56.400 -0.004 0.000 0.868 327 E CB 0.531 30.229 29.700 -0.003 0.000 0.885 327 E HN 0.186 nan 8.360 nan 0.000 0.505 328 R N 1.715 122.211 120.500 -0.007 0.000 2.641 328 R HA 0.198 4.537 4.340 -0.001 0.000 0.269 328 R C -0.005 176.289 176.300 -0.010 0.000 1.074 328 R CA -0.136 55.960 56.100 -0.008 0.000 1.133 328 R CB 0.684 30.979 30.300 -0.009 0.000 1.029 328 R HN 0.012 nan 8.270 nan 0.000 0.488 329 K N 1.754 122.149 120.400 -0.010 0.000 2.295 329 K HA 0.188 4.507 4.320 -0.001 0.000 0.270 329 K C 0.085 176.673 176.600 -0.020 0.000 1.011 329 K CA -0.068 56.212 56.287 -0.012 0.000 0.953 329 K CB 0.622 33.116 32.500 -0.010 0.000 0.956 329 K HN 0.362 nan 8.250 nan 0.000 0.477 330 I N 2.294 122.847 120.570 -0.028 0.000 2.440 330 I HA 0.167 4.337 4.170 -0.001 0.000 0.294 330 I C 1.478 177.559 176.117 -0.060 0.000 0.995 330 I CA -0.157 61.118 61.300 -0.042 0.000 1.306 330 I CB 1.430 39.403 38.000 -0.046 0.000 1.407 330 I HN 0.707 nan 8.210 nan 0.000 0.501 331 R N 4.545 125.004 120.500 -0.068 0.000 2.140 331 R HA 0.304 4.644 4.340 -0.001 0.000 0.200 331 R C 0.216 176.438 176.300 -0.130 0.000 1.069 331 R CA 0.132 56.181 56.100 -0.085 0.000 1.088 331 R CB 0.646 30.913 30.300 -0.054 0.000 1.012 331 R HN 0.571 nan 8.270 nan 0.000 0.500 332 R N 0.230 120.667 120.500 -0.105 0.000 2.686 332 R HA 0.424 4.763 4.340 -0.001 0.000 0.286 332 R C -1.529 174.717 176.300 -0.090 0.000 0.969 332 R CA -0.827 55.204 56.100 -0.115 0.000 0.898 332 R CB 2.344 32.600 30.300 -0.073 0.000 1.183 332 R HN 0.040 nan 8.270 nan 0.000 0.456 333 I N 0.550 121.068 120.570 -0.087 0.000 2.582 333 I HA 0.718 4.888 4.170 -0.001 0.000 0.292 333 I C -0.717 175.388 176.117 -0.019 0.000 1.066 333 I CA -0.190 61.081 61.300 -0.049 0.000 1.053 333 I CB 2.257 40.230 38.000 -0.046 0.000 1.241 333 I HN 0.728 nan 8.210 nan 0.000 0.421 334 G N 4.938 113.726 108.800 -0.020 0.000 2.682 334 G HA2 0.664 4.624 3.960 -0.001 0.000 0.290 334 G HA3 0.664 4.624 3.960 -0.001 0.000 0.290 334 G C -2.155 172.723 174.900 -0.037 0.000 1.425 334 G CA -0.596 44.497 45.100 -0.011 0.000 0.807 334 G HN 0.707 nan 8.290 nan 0.000 0.482 335 V N -0.498 119.384 119.914 -0.053 0.000 2.876 335 V HA 0.941 5.061 4.120 -0.001 0.000 0.312 335 V C -0.891 175.069 176.094 -0.223 0.000 1.085 335 V CA -1.088 61.115 62.300 -0.162 0.000 0.945 335 V CB 2.082 33.787 31.823 -0.196 0.000 1.017 335 V HN 0.991 nan 8.190 nan 0.000 0.428 336 R N 4.335 124.629 120.500 -0.343 0.000 2.515 336 R HA 0.577 4.916 4.340 -0.001 0.000 0.291 336 R C -2.149 173.943 176.300 -0.348 0.000 1.046 336 R CA -0.415 55.533 56.100 -0.254 0.000 0.914 336 R CB 1.424 31.652 30.300 -0.119 0.000 1.191 336 R HN 0.587 nan 8.270 nan 0.000 0.435 337 F N 2.333 122.340 119.950 0.095 0.000 2.422 337 F HA 0.615 5.141 4.527 -0.001 0.000 0.333 337 F C 0.570 176.367 175.800 -0.006 0.000 1.095 337 F CA -0.040 58.020 58.000 0.100 0.000 1.038 337 F CB 2.150 41.224 39.000 0.122 0.000 1.156 337 F HN 0.693 nan 8.300 nan 0.000 0.483 338 S N -0.048 115.660 115.700 0.015 0.000 2.727 338 S HA 0.557 5.026 4.470 -0.001 0.000 0.278 338 S C -1.166 173.124 174.600 -0.517 0.000 1.186 338 S CA -1.442 56.459 58.200 -0.499 0.000 0.836 338 S CB 1.392 64.415 63.200 -0.294 0.000 1.186 338 S HN 0.596 nan 8.310 nan 0.000 0.499 339 K N 0.543 120.591 120.400 -0.587 0.000 3.974 339 K HA -0.138 4.182 4.320 -0.001 0.000 0.280 339 K C -1.064 175.412 176.600 -0.207 0.000 0.949 339 K CA 0.312 56.422 56.287 -0.296 0.000 0.817 339 K CB -1.909 30.533 32.500 -0.098 0.000 1.535 339 K HN 0.396 nan 8.250 nan 0.000 0.444 340 F N 0.841 120.811 119.950 0.034 0.000 2.435 340 F HA 0.349 4.876 4.527 -0.001 0.000 0.316 340 F C 1.734 177.545 175.800 0.018 0.000 1.220 340 F CA -0.748 57.261 58.000 0.015 0.000 1.241 340 F CB 0.301 39.299 39.000 -0.002 0.000 1.234 340 F HN 0.038 nan 8.300 nan 0.000 0.569 341 I N 0.000 120.709 120.570 0.232 0.000 2.984 341 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 341 I CA 0.000 61.378 61.300 0.130 0.000 1.566 341 I CB 0.000 38.059 38.000 0.098 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494