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 2rdi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFXXXXXXS 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 IXXXXXXXXX DATA SEQUENCE XT 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 I N 5.298 125.898 120.570 0.051 0.000 2.410 2 I HA 0.536 4.699 4.170 -0.011 0.000 0.286 2 I C -0.846 175.361 176.117 0.149 0.000 1.009 2 I CA -0.876 60.481 61.300 0.095 0.000 1.111 2 I CB 1.979 39.979 38.000 -0.001 0.000 1.262 2 I HN 0.370 nan 8.210 nan 0.000 0.443 3 V N 7.072 127.112 119.914 0.211 0.000 2.513 3 V HA 0.464 4.578 4.120 -0.011 0.000 0.299 3 V C -0.351 175.892 176.094 0.248 0.000 1.035 3 V CA -0.702 61.735 62.300 0.227 0.000 0.889 3 V CB 2.166 34.139 31.823 0.250 0.000 0.988 3 V HN 0.511 nan 8.190 nan 0.000 0.440 4 L N 5.298 126.658 121.223 0.227 0.000 2.342 4 L HA 0.641 4.975 4.340 -0.011 0.000 0.276 4 L C -1.176 175.809 176.870 0.192 0.000 0.997 4 L CA -0.411 54.536 54.840 0.178 0.000 0.838 4 L CB 1.183 43.300 42.059 0.098 0.000 1.224 4 L HN 0.638 nan 8.230 nan 0.000 0.416 5 F N 5.852 125.797 119.950 -0.008 0.000 2.421 5 F HA 0.699 5.219 4.527 -0.012 0.000 0.337 5 F C -1.009 174.672 175.800 -0.198 0.000 1.105 5 F CA -0.566 57.315 58.000 -0.199 0.000 1.049 5 F CB 1.563 40.404 39.000 -0.265 0.000 1.139 5 F HN 0.115 nan 8.300 nan 0.000 0.479 6 V N 5.506 124.820 119.914 -0.999 0.000 2.444 6 V HA 0.317 4.431 4.120 -0.011 0.000 0.294 6 V C -1.081 174.308 176.094 -1.176 0.000 1.022 6 V CA -0.760 61.082 62.300 -0.764 0.000 0.850 6 V CB 1.475 33.121 31.823 -0.295 0.000 0.992 6 V HN 0.703 nan 8.190 nan 0.000 0.426 7 D N 4.013 123.917 120.400 -0.827 0.000 2.492 7 D HA 0.404 5.037 4.640 -0.011 0.000 0.248 7 D C -1.078 175.075 176.300 -0.245 0.000 1.101 7 D CA -0.428 53.149 54.000 -0.705 0.000 0.840 7 D CB 1.425 41.911 40.800 -0.524 0.000 1.209 7 D HN 0.171 nan 8.370 nan 0.000 0.524 8 F N 2.187 121.898 119.950 -0.398 0.000 2.445 8 F HA 0.222 4.743 4.527 -0.011 0.000 0.359 8 F C 1.007 176.694 175.800 -0.188 0.000 1.101 8 F CA -1.002 56.825 58.000 -0.288 0.000 1.177 8 F CB 0.286 39.018 39.000 -0.447 0.000 1.110 8 F HN 0.094 nan 8.300 nan 0.000 0.522 9 D N 3.753 124.189 120.400 0.061 0.000 2.383 9 D HA 0.017 4.650 4.640 -0.011 0.000 0.252 9 D C 0.110 176.441 176.300 0.051 0.000 1.166 9 D CA 0.080 54.037 54.000 -0.072 0.000 0.879 9 D CB 0.224 41.053 40.800 0.049 0.000 1.164 9 D HN 0.548 nan 8.370 nan 0.000 0.462 10 Y N 0.514 120.842 120.300 0.047 0.000 3.007 10 Y HA -0.317 4.225 4.550 -0.013 0.000 0.212 10 Y C 1.326 177.246 175.900 0.034 0.000 1.180 10 Y CA -0.313 57.795 58.100 0.013 0.000 1.076 10 Y CB -1.992 36.477 38.460 0.014 0.000 1.254 10 Y HN 0.421 nan 8.280 nan 0.000 0.534 11 F N 0.098 120.010 119.950 -0.063 0.000 2.091 11 F HA -0.322 4.198 4.527 -0.012 0.000 0.299 11 F C 2.014 177.808 175.800 -0.009 0.000 1.103 11 F CA 1.914 59.909 58.000 -0.008 0.000 1.228 11 F CB -0.471 38.546 39.000 0.029 0.000 0.984 11 F HN 0.228 nan 8.300 nan 0.000 0.477 12 Y N 0.201 120.266 120.300 -0.392 0.000 2.242 12 Y HA -0.017 4.526 4.550 -0.011 0.000 0.291 12 Y C 2.652 178.220 175.900 -0.554 0.000 1.137 12 Y CA 0.494 58.054 58.100 -0.900 0.000 1.181 12 Y CB -1.825 36.144 38.460 -0.817 0.000 0.989 12 Y HN 0.155 nan 8.280 nan 0.000 0.527 13 A N 0.055 122.825 122.820 -0.084 0.000 1.873 13 A HA -0.218 4.096 4.320 -0.011 0.000 0.215 13 A C 2.222 179.780 177.584 -0.044 0.000 1.186 13 A CA 1.602 53.618 52.037 -0.035 0.000 0.616 13 A CB -0.743 18.269 19.000 0.020 0.000 0.823 13 A HN 0.484 nan 8.150 nan 0.000 0.442 14 Q N -0.426 119.359 119.800 -0.025 0.000 2.061 14 Q HA -0.148 4.186 4.340 -0.011 0.000 0.204 14 Q C 2.211 178.161 176.000 -0.082 0.000 0.984 14 Q CA 1.821 57.613 55.803 -0.018 0.000 0.846 14 Q CB -0.417 28.348 28.738 0.046 0.000 0.902 14 Q HN 0.512 nan 8.270 nan 0.000 0.421 15 V N 1.418 121.202 119.914 -0.216 0.000 2.295 15 V HA -0.240 3.873 4.120 -0.011 0.000 0.246 15 V C 2.156 178.215 176.094 -0.058 0.000 1.049 15 V CA 1.733 63.918 62.300 -0.191 0.000 1.024 15 V CB -0.535 31.081 31.823 -0.345 0.000 0.648 15 V HN 0.316 nan 8.190 nan 0.000 0.447 16 E N 0.116 120.288 120.200 -0.047 0.000 2.118 16 E HA -0.236 4.107 4.350 -0.011 0.000 0.195 16 E C 2.195 178.800 176.600 0.008 0.000 0.992 16 E CA 1.369 57.784 56.400 0.024 0.000 0.804 16 E CB -0.193 29.530 29.700 0.038 0.000 0.741 16 E HN 0.720 nan 8.360 nan 0.000 0.458 17 E N 0.135 120.330 120.200 -0.008 0.000 2.107 17 E HA -0.075 4.269 4.350 -0.011 0.000 0.191 17 E C 2.233 178.832 176.600 -0.001 0.000 0.982 17 E CA 0.660 57.059 56.400 -0.002 0.000 0.809 17 E CB 0.135 29.835 29.700 -0.000 0.000 0.756 17 E HN 0.024 nan 8.360 nan 0.000 0.459 18 V N 1.588 121.498 119.914 -0.006 0.000 2.358 18 V HA -0.228 3.886 4.120 -0.011 0.000 0.246 18 V C 2.231 178.327 176.094 0.003 0.000 1.047 18 V CA 1.395 63.693 62.300 -0.003 0.000 1.035 18 V CB -0.324 31.495 31.823 -0.007 0.000 0.658 18 V HN 0.275 nan 8.190 nan 0.000 0.452 19 L N -0.191 121.037 121.223 0.008 0.000 2.240 19 L HA 0.002 4.335 4.340 -0.011 0.000 0.211 19 L C 0.198 177.075 176.870 0.012 0.000 1.106 19 L CA 1.061 55.909 54.840 0.013 0.000 0.793 19 L CB -0.267 41.806 42.059 0.024 0.000 0.927 19 L HN 0.446 nan 8.230 nan 0.000 0.446 20 N N -0.957 117.750 118.700 0.011 0.000 2.804 20 N HA 0.174 4.907 4.740 -0.011 0.000 0.251 20 N C -2.162 173.352 175.510 0.006 0.000 1.250 20 N CA -1.050 52.006 53.050 0.010 0.000 0.820 20 N CB 1.140 39.635 38.487 0.013 0.000 1.156 20 N HN -0.191 nan 8.380 nan 0.000 0.512 21 P HA -0.194 nan 4.420 nan 0.000 0.218 21 P C 1.121 178.423 177.300 0.004 0.000 1.146 21 P CA 1.185 64.287 63.100 0.003 0.000 0.813 21 P CB 0.224 31.925 31.700 0.002 0.000 0.778 22 S N -1.421 114.281 115.700 0.004 0.000 2.515 22 S HA -0.027 4.436 4.470 -0.011 0.000 0.231 22 S C 1.738 176.339 174.600 0.002 0.000 0.987 22 S CA 0.630 58.832 58.200 0.003 0.000 0.936 22 S CB -1.352 61.849 63.200 0.003 0.000 0.766 22 S HN 0.124 nan 8.310 nan 0.000 0.528 23 L N 0.199 121.423 121.223 0.002 0.000 2.313 23 L HA 0.149 4.482 4.340 -0.011 0.000 0.214 23 L C 0.877 177.749 176.870 0.003 0.000 1.119 23 L CA 0.416 55.256 54.840 -0.001 0.000 0.809 23 L CB -0.314 41.744 42.059 -0.001 0.000 0.933 23 L HN 0.192 nan 8.230 nan 0.000 0.449 24 K N 0.459 120.864 120.400 0.007 0.000 2.489 24 K HA 0.159 4.473 4.320 -0.011 0.000 0.278 24 K C 1.092 177.706 176.600 0.023 0.000 1.000 24 K CA 0.750 57.047 56.287 0.015 0.000 1.012 24 K CB 0.396 32.902 32.500 0.011 0.000 0.903 24 K HN 0.236 nan 8.250 nan 0.000 0.485 25 G N 2.295 111.121 108.800 0.044 0.000 2.195 25 G HA2 -0.276 3.677 3.960 -0.011 0.000 0.246 25 G HA3 -0.276 3.677 3.960 -0.011 0.000 0.246 25 G C -0.179 174.747 174.900 0.043 0.000 0.984 25 G CA 0.010 45.144 45.100 0.058 0.000 0.633 25 G HN 0.522 nan 8.290 nan 0.000 0.525 26 K N 0.899 121.309 120.400 0.017 0.000 2.208 26 K HA 0.542 4.855 4.320 -0.011 0.000 0.247 26 K C -2.839 173.741 176.600 -0.033 0.000 0.953 26 K CA -2.185 54.091 56.287 -0.019 0.000 0.837 26 K CB 2.099 34.581 32.500 -0.030 0.000 1.131 26 K HN -0.058 nan 8.250 nan 0.000 0.431 27 P HA 0.082 nan 4.420 nan 0.000 0.271 27 P C -1.009 176.207 177.300 -0.140 0.000 1.226 27 P CA -0.267 62.773 63.100 -0.099 0.000 0.765 27 P CB 0.645 32.261 31.700 -0.139 0.000 0.835 28 V N 5.095 124.929 119.914 -0.132 0.000 2.588 28 V HA 0.373 4.486 4.120 -0.011 0.000 0.304 28 V C -0.173 175.815 176.094 -0.177 0.000 1.042 28 V CA -0.632 61.581 62.300 -0.144 0.000 0.877 28 V CB 2.435 34.218 31.823 -0.067 0.000 0.996 28 V HN 0.186 nan 8.190 nan 0.000 0.425 29 V N 5.408 125.170 119.914 -0.255 0.000 2.443 29 V HA 0.405 4.519 4.120 -0.011 0.000 0.293 29 V C -0.238 175.830 176.094 -0.044 0.000 1.021 29 V CA -0.660 61.520 62.300 -0.199 0.000 0.848 29 V CB 1.971 33.551 31.823 -0.405 0.000 0.998 29 V HN 0.606 nan 8.190 nan 0.000 0.424 30 V N 3.988 123.921 119.914 0.032 0.000 2.461 30 V HA 0.295 4.408 4.120 -0.011 0.000 0.275 30 V C 0.189 176.345 176.094 0.104 0.000 1.047 30 V CA -0.265 62.100 62.300 0.109 0.000 0.955 30 V CB 1.083 32.999 31.823 0.154 0.000 0.988 30 V HN 0.977 nan 8.190 nan 0.000 0.471 31 C N 5.069 124.419 119.300 0.084 0.000 2.355 31 C HA 0.649 5.102 4.460 -0.011 0.000 0.332 31 C C 0.279 175.159 174.990 -0.183 0.000 1.255 31 C CA -0.928 58.024 59.018 -0.110 0.000 1.792 31 C CB 1.025 28.604 27.740 -0.269 0.000 2.300 31 C HN 0.639 nan 8.230 nan 0.000 0.515 32 V N 3.400 123.174 119.914 -0.235 0.000 2.432 32 V HA 0.485 4.598 4.120 -0.011 0.000 0.275 32 V C -0.264 175.616 176.094 -0.358 0.000 1.043 32 V CA 0.069 62.291 62.300 -0.131 0.000 0.925 32 V CB 0.373 32.193 31.823 -0.006 0.000 0.985 32 V HN 0.718 nan 8.190 nan 0.000 0.466 41 G N 0.089 108.910 108.800 0.036 0.000 3.055 41 G HA2 0.536 4.489 3.960 -0.011 0.000 0.685 41 G HA3 0.536 4.489 3.960 -0.011 0.000 0.685 41 G C -0.773 174.024 174.900 -0.172 0.000 1.212 41 G CA -0.096 44.903 45.100 -0.169 0.000 0.822 41 G HN 1.410 nan 8.290 nan 0.000 0.610 42 A N 1.249 123.937 122.820 -0.221 0.000 2.527 42 A HA 0.942 5.255 4.320 -0.011 0.000 0.293 42 A C 0.025 177.550 177.584 -0.100 0.000 1.117 42 A CA -0.405 51.566 52.037 -0.110 0.000 0.723 42 A CB 1.860 20.828 19.000 -0.053 0.000 1.313 42 A HN 2.000 nan 8.150 nan 0.000 0.411 43 V N 2.037 121.936 119.914 -0.024 0.000 2.446 43 V HA 0.311 4.425 4.120 -0.011 0.000 0.276 43 V C 1.440 177.550 176.094 0.026 0.000 1.030 43 V CA 0.778 63.086 62.300 0.014 0.000 1.033 43 V CB 0.128 31.975 31.823 0.041 0.000 0.993 43 V HN 1.152 nan 8.190 nan 0.000 0.477 44 A N 4.506 127.359 122.820 0.055 0.000 1.855 44 A HA 0.144 4.457 4.320 -0.011 0.000 0.213 44 A C 1.224 178.849 177.584 0.069 0.000 1.195 44 A CA 1.550 53.650 52.037 0.105 0.000 0.610 44 A CB 0.080 19.235 19.000 0.258 0.000 0.837 44 A HN 0.786 nan 8.150 nan 0.000 0.444 45 T N -2.334 112.270 114.554 0.083 0.000 2.932 45 T HA 0.579 4.923 4.350 -0.011 0.000 0.318 45 T C -1.477 173.249 174.700 0.042 0.000 1.265 45 T CA 0.075 62.216 62.100 0.069 0.000 1.036 45 T CB 1.425 70.316 68.868 0.038 0.000 1.209 45 T HN 1.052 nan 8.240 nan 0.000 0.484 46 A N 4.000 126.831 122.820 0.017 0.000 2.331 46 A HA 0.739 5.052 4.320 -0.011 0.000 0.320 46 A C 0.322 177.825 177.584 -0.135 0.000 1.138 46 A CA -0.904 51.096 52.037 -0.062 0.000 0.790 46 A CB 0.933 19.889 19.000 -0.074 0.000 1.206 46 A HN 0.995 nan 8.150 nan 0.000 0.470 47 N N 1.210 119.844 118.700 -0.110 0.000 2.322 47 N HA -0.020 4.713 4.740 -0.011 0.000 0.270 47 N C 0.871 176.305 175.510 -0.127 0.000 1.286 47 N CA 0.005 52.997 53.050 -0.097 0.000 0.948 47 N CB -0.166 38.304 38.487 -0.029 0.000 1.164 47 N HN 0.633 nan 8.380 nan 0.000 0.551 48 Y N 0.164 120.362 120.300 -0.169 0.000 2.081 48 Y HA -0.214 4.330 4.550 -0.010 0.000 0.280 48 Y C 1.917 177.767 175.900 -0.083 0.000 1.163 48 Y CA 2.411 60.419 58.100 -0.153 0.000 1.135 48 Y CB -0.320 38.086 38.460 -0.090 0.000 0.970 48 Y HN 0.671 nan 8.280 nan 0.000 0.498 49 E N 0.194 120.317 120.200 -0.129 0.000 2.072 49 E HA -0.115 4.229 4.350 -0.011 0.000 0.191 49 E C 2.372 178.978 176.600 0.009 0.000 0.985 49 E CA 1.324 57.674 56.400 -0.084 0.000 0.801 49 E CB -0.622 29.117 29.700 0.066 0.000 0.750 49 E HN 0.555 nan 8.360 nan 0.000 0.452 50 A N 0.952 123.740 122.820 -0.053 0.000 1.902 50 A HA -0.198 4.116 4.320 -0.011 0.000 0.217 50 A C 2.040 179.589 177.584 -0.059 0.000 1.181 50 A CA 1.498 53.507 52.037 -0.046 0.000 0.623 50 A CB -0.335 18.601 19.000 -0.107 0.000 0.818 50 A HN 0.079 nan 8.150 nan 0.000 0.443 51 R N -0.568 119.838 120.500 -0.156 0.000 2.066 51 R HA -0.126 4.208 4.340 -0.011 0.000 0.232 51 R C 2.352 178.527 176.300 -0.208 0.000 1.131 51 R CA 1.580 57.571 56.100 -0.182 0.000 0.955 51 R CB -0.341 29.800 30.300 -0.265 0.000 0.851 51 R HN 0.580 nan 8.270 nan 0.000 0.432 52 K N 0.287 120.482 120.400 -0.342 0.000 2.074 52 K HA -0.158 4.155 4.320 -0.011 0.000 0.209 52 K C 1.164 177.486 176.600 -0.464 0.000 1.048 52 K CA 1.592 57.594 56.287 -0.475 0.000 0.926 52 K CB -0.057 32.026 32.500 -0.695 0.000 0.713 52 K HN 0.053 nan 8.250 nan 0.000 0.444 53 F N -0.741 119.111 119.950 -0.163 0.000 2.732 53 F HA 0.240 4.760 4.527 -0.013 0.000 0.303 53 F C 1.200 176.956 175.800 -0.072 0.000 1.110 53 F CA 0.549 58.487 58.000 -0.102 0.000 1.355 53 F CB 1.243 40.189 39.000 -0.090 0.000 1.081 53 F HN 0.291 nan 8.300 nan 0.000 0.565 54 G N 0.022 108.835 108.800 0.022 0.000 2.154 54 G HA2 -0.183 3.770 3.960 -0.011 0.000 0.186 54 G HA3 -0.183 3.770 3.960 -0.011 0.000 0.186 54 G C -0.296 174.613 174.900 0.016 0.000 1.000 54 G CA -0.281 44.823 45.100 0.006 0.000 0.664 54 G HN 0.053 nan 8.290 nan 0.000 0.513 55 V N 1.283 121.205 119.914 0.013 0.000 2.465 55 V HA 0.579 4.692 4.120 -0.011 0.000 0.279 55 V C 0.434 176.525 176.094 -0.004 0.000 1.045 55 V CA -0.119 62.191 62.300 0.017 0.000 0.938 55 V CB 1.457 33.292 31.823 0.020 0.000 0.986 55 V HN 0.331 nan 8.190 nan 0.000 0.467 56 K N 2.955 123.362 120.400 0.012 0.000 2.328 56 K HA 0.802 5.115 4.320 -0.011 0.000 0.246 56 K C -0.243 176.375 176.600 0.030 0.000 0.955 56 K CA -0.688 55.610 56.287 0.018 0.000 0.817 56 K CB 2.233 34.744 32.500 0.018 0.000 1.208 56 K HN 0.736 nan 8.250 nan 0.000 0.432 57 A N 0.512 123.359 122.820 0.044 0.000 2.483 57 A HA 0.433 4.746 4.320 -0.011 0.000 0.238 57 A C 1.212 178.812 177.584 0.026 0.000 1.070 57 A CA 1.101 53.163 52.037 0.041 0.000 0.770 57 A CB -0.669 18.361 19.000 0.051 0.000 1.008 57 A HN 0.967 nan 8.150 nan 0.000 0.497 58 G N 0.343 109.155 108.800 0.019 0.000 2.268 58 G HA2 -0.238 3.715 3.960 -0.011 0.000 0.240 58 G HA3 -0.238 3.715 3.960 -0.011 0.000 0.240 58 G C 0.439 175.343 174.900 0.006 0.000 1.010 58 G CA 0.361 45.468 45.100 0.011 0.000 0.618 58 G HN 1.932 nan 8.290 nan 0.000 0.516 59 I N -0.044 120.532 120.570 0.011 0.000 2.720 59 I HA 0.632 4.796 4.170 -0.011 0.000 0.287 59 I C -2.055 174.064 176.117 0.003 0.000 1.090 59 I CA -2.362 58.944 61.300 0.010 0.000 1.384 59 I CB 0.668 38.678 38.000 0.018 0.000 1.420 59 I HN -0.097 nan 8.210 nan 0.000 0.575 60 P HA 0.152 nan 4.420 nan 0.000 0.266 60 P C 0.612 177.906 177.300 -0.010 0.000 1.195 60 P CA 0.113 63.206 63.100 -0.012 0.000 0.768 60 P CB 0.650 32.345 31.700 -0.008 0.000 0.838 61 I N 2.196 122.747 120.570 -0.031 0.000 2.286 61 I HA -0.236 3.928 4.170 -0.011 0.000 0.248 61 I C 2.097 178.171 176.117 -0.073 0.000 1.115 61 I CA 1.288 62.563 61.300 -0.041 0.000 1.392 61 I CB -0.371 37.584 38.000 -0.075 0.000 1.065 61 I HN 0.165 nan 8.210 nan 0.000 0.418 62 V N 0.864 120.749 119.914 -0.049 0.000 2.324 62 V HA -0.339 3.775 4.120 -0.011 0.000 0.250 62 V C 2.490 178.565 176.094 -0.032 0.000 1.060 62 V CA 2.379 64.651 62.300 -0.047 0.000 1.042 62 V CB -0.717 31.092 31.823 -0.023 0.000 0.650 62 V HN 0.551 nan 8.190 nan 0.000 0.450 63 E N 0.238 120.430 120.200 -0.012 0.000 2.107 63 E HA -0.154 4.189 4.350 -0.011 0.000 0.191 63 E C 2.223 178.837 176.600 0.025 0.000 0.982 63 E CA 1.098 57.501 56.400 0.005 0.000 0.809 63 E CB -0.234 29.471 29.700 0.009 0.000 0.756 63 E HN 0.547 nan 8.360 nan 0.000 0.459 64 A N 1.521 124.368 122.820 0.044 0.000 1.902 64 A HA -0.203 4.111 4.320 -0.011 0.000 0.217 64 A C 2.041 179.708 177.584 0.139 0.000 1.181 64 A CA 1.725 53.836 52.037 0.123 0.000 0.623 64 A CB -0.384 18.755 19.000 0.232 0.000 0.818 64 A HN 0.173 nan 8.150 nan 0.000 0.443 65 K N -0.364 120.033 120.400 -0.005 0.000 2.283 65 K HA -0.064 4.249 4.320 -0.011 0.000 0.202 65 K C 1.925 178.525 176.600 0.001 0.000 1.048 65 K CA 1.187 57.440 56.287 -0.057 0.000 0.948 65 K CB -0.071 32.288 32.500 -0.235 0.000 0.742 65 K HN 0.432 nan 8.250 nan 0.000 0.458 66 K N 0.701 121.105 120.400 0.006 0.000 2.062 66 K HA -0.015 4.298 4.320 -0.011 0.000 0.205 66 K C 2.055 178.673 176.600 0.030 0.000 1.051 66 K CA 0.951 57.245 56.287 0.012 0.000 0.941 66 K CB -0.023 32.481 32.500 0.006 0.000 0.719 66 K HN 0.053 nan 8.250 nan 0.000 0.440 67 I N 0.643 121.240 120.570 0.046 0.000 2.142 67 I HA -0.198 3.965 4.170 -0.011 0.000 0.240 67 I C 1.258 177.416 176.117 0.069 0.000 1.078 67 I CA 1.108 62.442 61.300 0.057 0.000 1.343 67 I CB 0.167 38.204 38.000 0.062 0.000 1.046 67 I HN 0.059 nan 8.210 nan 0.000 0.405 68 L N 0.927 122.206 121.223 0.094 0.000 2.480 68 L HA 0.251 4.584 4.340 -0.011 0.000 0.253 68 L C -1.908 175.042 176.870 0.133 0.000 1.324 68 L CA -1.326 53.565 54.840 0.085 0.000 0.916 68 L CB 1.197 43.301 42.059 0.075 0.000 1.160 68 L HN -0.086 nan 8.230 nan 0.000 0.503 69 P HA -0.151 nan 4.420 nan 0.000 0.217 69 P C 0.633 178.009 177.300 0.127 0.000 1.148 69 P CA 1.277 64.424 63.100 0.078 0.000 0.828 69 P CB 0.091 31.807 31.700 0.027 0.000 0.783 70 N N -1.716 117.032 118.700 0.081 0.000 2.238 70 N HA 0.211 4.944 4.740 -0.011 0.000 0.222 70 N C 0.192 175.724 175.510 0.037 0.000 1.133 70 N CA -0.450 52.635 53.050 0.059 0.000 0.854 70 N CB -0.646 37.836 38.487 -0.008 0.000 1.041 70 N HN -0.068 nan 8.380 nan 0.000 0.510 71 A N 0.188 123.035 122.820 0.045 0.000 2.475 71 A HA 0.301 4.614 4.320 -0.011 0.000 0.239 71 A C 0.118 177.613 177.584 -0.148 0.000 1.087 71 A CA -0.325 51.614 52.037 -0.163 0.000 0.779 71 A CB 0.233 18.974 19.000 -0.432 0.000 1.036 71 A HN 0.126 nan 8.150 nan 0.000 0.506 72 V N 2.093 121.884 119.914 -0.204 0.000 2.387 72 V HA 0.111 4.224 4.120 -0.011 0.000 0.260 72 V C -0.840 175.118 176.094 -0.227 0.000 1.054 72 V CA 0.287 62.522 62.300 -0.108 0.000 0.967 72 V CB -0.906 30.879 31.823 -0.064 0.000 1.036 72 V HN 0.603 nan 8.190 nan 0.000 0.481 73 Y N 5.782 126.106 120.300 0.040 0.000 2.425 73 Y HA 0.523 5.065 4.550 -0.012 0.000 0.347 73 Y C 0.266 176.221 175.900 0.092 0.000 0.976 73 Y CA -0.307 57.832 58.100 0.065 0.000 1.190 73 Y CB 0.766 39.272 38.460 0.076 0.000 1.136 73 Y HN 0.443 nan 8.280 nan 0.000 0.517 74 L N 6.777 128.109 121.223 0.182 0.000 2.334 74 L HA 0.554 4.887 4.340 -0.011 0.000 0.276 74 L C -2.322 174.691 176.870 0.238 0.000 1.014 74 L CA -2.368 52.577 54.840 0.175 0.000 0.815 74 L CB 1.990 44.120 42.059 0.118 0.000 1.268 74 L HN 0.369 nan 8.230 nan 0.000 0.428 75 P HA 0.107 nan 4.420 nan 0.000 0.278 75 P C -0.578 176.850 177.300 0.213 0.000 1.238 75 P CA -0.555 62.745 63.100 0.332 0.000 0.794 75 P CB 0.924 32.786 31.700 0.270 0.000 0.955 76 M N 2.836 122.562 119.600 0.210 0.000 2.252 76 M HA 0.002 4.476 4.480 -0.011 0.000 0.348 76 M C 0.670 176.931 176.300 -0.065 0.000 1.334 76 M CA 0.830 56.217 55.300 0.146 0.000 1.071 76 M CB 0.041 32.725 32.600 0.140 0.000 1.763 76 M HN 0.227 nan 8.290 nan 0.000 0.452 77 R N 3.819 124.064 120.500 -0.424 0.000 2.860 77 R HA 0.153 4.486 4.340 -0.011 0.000 0.282 77 R C 0.600 176.229 176.300 -1.119 0.000 1.408 77 R CA -0.250 55.450 56.100 -0.666 0.000 1.636 77 R CB 0.529 30.482 30.300 -0.578 0.000 1.187 77 R HN 0.711 nan 8.270 nan 0.000 0.611 78 K N 1.197 121.240 120.400 -0.594 0.000 2.147 78 K HA -0.189 4.124 4.320 -0.011 0.000 0.205 78 K C 0.742 177.182 176.600 -0.265 0.000 1.049 78 K CA 1.632 57.676 56.287 -0.405 0.000 0.936 78 K CB 0.462 32.900 32.500 -0.105 0.000 0.722 78 K HN 0.265 nan 8.250 nan 0.000 0.446 79 E N 0.133 120.198 120.200 -0.225 0.000 2.085 79 E HA -0.182 4.162 4.350 -0.011 0.000 0.194 79 E C 1.903 178.430 176.600 -0.122 0.000 0.994 79 E CA 1.284 57.613 56.400 -0.118 0.000 0.801 79 E CB -0.441 29.200 29.700 -0.097 0.000 0.743 79 E HN 0.050 nan 8.360 nan 0.000 0.453 80 V N 0.490 120.247 119.914 -0.262 0.000 2.323 80 V HA -0.240 3.873 4.120 -0.011 0.000 0.244 80 V C 1.893 177.964 176.094 -0.039 0.000 1.041 80 V CA 1.643 63.833 62.300 -0.183 0.000 1.025 80 V CB -0.681 30.988 31.823 -0.256 0.000 0.656 80 V HN 0.213 nan 8.190 nan 0.000 0.451 81 Y N 0.481 120.737 120.300 -0.074 0.000 2.207 81 Y HA -0.246 4.298 4.550 -0.011 0.000 0.287 81 Y C 2.596 178.635 175.900 0.231 0.000 1.156 81 Y CA 1.393 59.473 58.100 -0.033 0.000 1.182 81 Y CB -1.194 37.160 38.460 -0.177 0.000 0.979 81 Y HN 0.291 nan 8.280 nan 0.000 0.521 82 Q N 0.641 120.612 119.800 0.284 0.000 2.119 82 Q HA -0.177 4.156 4.340 -0.011 0.000 0.201 82 Q C 1.976 178.104 176.000 0.213 0.000 0.972 82 Q CA 1.720 57.678 55.803 0.258 0.000 0.847 82 Q CB -0.249 28.581 28.738 0.154 0.000 0.903 82 Q HN 0.592 nan 8.270 nan 0.000 0.433 83 Q N -0.971 118.921 119.800 0.152 0.000 2.030 83 Q HA -0.137 4.196 4.340 -0.011 0.000 0.204 83 Q C 2.110 178.207 176.000 0.162 0.000 0.986 83 Q CA 1.911 57.786 55.803 0.121 0.000 0.843 83 Q CB -0.150 28.631 28.738 0.071 0.000 0.904 83 Q HN 0.269 nan 8.270 nan 0.000 0.420 84 V N 0.414 120.457 119.914 0.216 0.000 2.287 84 V HA -0.289 3.824 4.120 -0.011 0.000 0.248 84 V C 2.360 178.654 176.094 0.334 0.000 1.053 84 V CA 1.934 64.390 62.300 0.259 0.000 1.027 84 V CB -0.805 31.191 31.823 0.287 0.000 0.646 84 V HN 0.378 nan 8.190 nan 0.000 0.447 85 S N -0.192 115.806 115.700 0.496 0.000 2.353 85 S HA -0.242 4.221 4.470 -0.011 0.000 0.222 85 S C 2.245 176.983 174.600 0.229 0.000 1.035 85 S CA 2.246 60.677 58.200 0.385 0.000 1.025 85 S CB -0.393 63.042 63.200 0.392 0.000 0.902 85 S HN 0.623 nan 8.310 nan 0.000 0.440 86 S N 1.186 116.999 115.700 0.189 0.000 2.383 86 S HA -0.052 4.411 4.470 -0.011 0.000 0.229 86 S C 1.954 176.615 174.600 0.102 0.000 1.030 86 S CA 1.107 59.385 58.200 0.129 0.000 1.002 86 S CB -0.344 62.922 63.200 0.110 0.000 0.829 86 S HN 0.514 nan 8.310 nan 0.000 0.467 87 R N 0.501 121.059 120.500 0.097 0.000 2.081 87 R HA 0.022 4.355 4.340 -0.011 0.000 0.235 87 R C 2.165 178.492 176.300 0.046 0.000 1.131 87 R CA 1.307 57.446 56.100 0.065 0.000 0.960 87 R CB -0.477 29.857 30.300 0.057 0.000 0.856 87 R HN 0.416 nan 8.270 nan 0.000 0.436 88 I N 0.395 120.982 120.570 0.029 0.000 2.315 88 I HA -0.258 3.905 4.170 -0.011 0.000 0.248 88 I C 2.202 178.349 176.117 0.051 0.000 1.117 88 I CA 0.904 62.176 61.300 -0.046 0.000 1.404 88 I CB -0.163 37.633 38.000 -0.340 0.000 1.071 88 I HN 0.128 nan 8.210 nan 0.000 0.419 89 M N 0.026 119.695 119.600 0.115 0.000 2.175 89 M HA -0.178 4.296 4.480 -0.011 0.000 0.264 89 M C 1.961 178.315 176.300 0.090 0.000 1.063 89 M CA 1.588 56.958 55.300 0.117 0.000 1.119 89 M CB -1.687 30.978 32.600 0.108 0.000 1.377 89 M HN 0.335 nan 8.290 nan 0.000 0.415 90 N N 0.607 119.352 118.700 0.076 0.000 2.043 90 N HA -0.148 4.585 4.740 -0.011 0.000 0.193 90 N C 1.889 177.440 175.510 0.069 0.000 1.037 90 N CA 1.128 54.216 53.050 0.063 0.000 0.851 90 N CB -0.083 38.435 38.487 0.052 0.000 1.027 90 N HN 0.267 nan 8.380 nan 0.000 0.422 91 L N 1.244 122.511 121.223 0.072 0.000 2.034 91 L HA -0.239 4.094 4.340 -0.011 0.000 0.217 91 L C 2.226 179.218 176.870 0.203 0.000 1.077 91 L CA 1.248 56.154 54.840 0.109 0.000 0.769 91 L CB -0.484 41.628 42.059 0.089 0.000 0.890 91 L HN 0.290 nan 8.230 nan 0.000 0.435 92 L N -1.129 120.195 121.223 0.169 0.000 2.291 92 L HA -0.142 4.191 4.340 -0.011 0.000 0.214 92 L C 2.648 179.645 176.870 0.211 0.000 1.120 92 L CA 0.733 55.698 54.840 0.208 0.000 0.799 92 L CB -0.397 41.725 42.059 0.106 0.000 0.925 92 L HN 0.223 nan 8.230 nan 0.000 0.446 93 R N -0.279 120.302 120.500 0.136 0.000 2.093 93 R HA -0.075 4.258 4.340 -0.011 0.000 0.224 93 R C 1.920 178.259 176.300 0.064 0.000 1.101 93 R CA 0.571 56.727 56.100 0.094 0.000 0.979 93 R CB -0.057 30.282 30.300 0.064 0.000 0.877 93 R HN 0.241 nan 8.270 nan 0.000 0.441 94 E N -0.011 120.204 120.200 0.025 0.000 2.401 94 E HA -0.176 4.167 4.350 -0.011 0.000 0.199 94 E C 1.061 177.531 176.600 -0.217 0.000 1.023 94 E CA 1.169 57.510 56.400 -0.099 0.000 0.859 94 E CB 0.061 29.666 29.700 -0.159 0.000 0.780 94 E HN 0.490 nan 8.360 nan 0.000 0.523 95 Y N -0.713 119.596 120.300 0.015 0.000 2.503 95 Y HA 0.116 4.659 4.550 -0.011 0.000 0.277 95 Y C 1.212 177.126 175.900 0.024 0.000 1.102 95 Y CA 0.248 58.358 58.100 0.017 0.000 1.261 95 Y CB 0.832 39.300 38.460 0.014 0.000 1.096 95 Y HN -0.201 nan 8.280 nan 0.000 0.546 96 S N -0.315 115.488 115.700 0.171 0.000 2.535 96 S HA 0.139 4.603 4.470 -0.011 0.000 0.272 96 S C 0.149 174.802 174.600 0.087 0.000 1.149 96 S CA -0.692 57.575 58.200 0.111 0.000 0.888 96 S CB 1.064 64.334 63.200 0.118 0.000 1.110 96 S HN 0.337 nan 8.310 nan 0.000 0.463 97 E N 2.730 122.968 120.200 0.063 0.000 2.481 97 E HA 0.076 4.419 4.350 -0.011 0.000 0.195 97 E C -0.365 176.270 176.600 0.058 0.000 1.047 97 E CA 0.294 56.726 56.400 0.053 0.000 0.867 97 E CB -0.023 29.700 29.700 0.037 0.000 0.858 97 E HN 0.525 nan 8.360 nan 0.000 0.513 98 K N 1.496 121.937 120.400 0.067 0.000 2.231 98 K HA 0.392 4.706 4.320 -0.011 0.000 0.255 98 K C -0.572 176.082 176.600 0.091 0.000 1.108 98 K CA -0.234 56.094 56.287 0.069 0.000 0.997 98 K CB 0.808 33.347 32.500 0.064 0.000 1.549 98 K HN 0.132 nan 8.250 nan 0.000 0.419 99 I N 1.055 121.679 120.570 0.090 0.000 2.530 99 I HA 0.237 4.400 4.170 -0.011 0.000 0.297 99 I C -1.103 175.081 176.117 0.112 0.000 1.011 99 I CA -0.660 60.705 61.300 0.109 0.000 1.107 99 I CB 1.650 39.707 38.000 0.095 0.000 1.285 99 I HN 0.479 nan 8.210 nan 0.000 0.436 100 E N 7.825 128.122 120.200 0.161 0.000 2.220 100 E HA 0.379 4.722 4.350 -0.011 0.000 0.256 100 E C -1.397 175.308 176.600 0.175 0.000 0.881 100 E CA -0.636 55.860 56.400 0.161 0.000 0.766 100 E CB 1.183 30.985 29.700 0.170 0.000 1.187 100 E HN 0.595 nan 8.360 nan 0.000 0.419 101 I N 4.953 125.582 120.570 0.099 0.000 2.329 101 I HA 0.132 4.295 4.170 -0.011 0.000 0.295 101 I C 1.090 177.241 176.117 0.057 0.000 1.109 101 I CA 0.009 61.339 61.300 0.051 0.000 1.297 101 I CB 1.129 39.149 38.000 0.034 0.000 1.433 101 I HN 0.705 nan 8.210 nan 0.000 0.509 102 A N 4.741 127.606 122.820 0.076 0.000 1.975 102 A HA 0.114 4.428 4.320 -0.011 0.000 0.215 102 A C 1.062 178.644 177.584 -0.003 0.000 1.170 102 A CA 1.235 53.326 52.037 0.090 0.000 0.656 102 A CB -0.004 19.138 19.000 0.237 0.000 0.821 102 A HN 0.708 nan 8.150 nan 0.000 0.449 103 S N -3.043 112.619 115.700 -0.063 0.000 2.683 103 S HA 0.374 4.837 4.470 -0.011 0.000 0.269 103 S C 0.571 175.096 174.600 -0.125 0.000 1.165 103 S CA 0.099 58.255 58.200 -0.074 0.000 0.840 103 S CB -0.210 62.945 63.200 -0.076 0.000 1.169 103 S HN 0.348 nan 8.310 nan 0.000 0.490 104 I N 1.239 121.779 120.570 -0.051 0.000 2.315 104 I HA -0.182 3.981 4.170 -0.011 0.000 0.251 104 I C 0.700 176.631 176.117 -0.310 0.000 1.125 104 I CA 2.403 63.698 61.300 -0.008 0.000 1.392 104 I CB -0.138 38.015 38.000 0.255 0.000 1.065 104 I HN 0.798 nan 8.210 nan 0.000 0.424 105 D N -0.952 119.137 120.400 -0.519 0.000 2.571 105 D HA 0.193 4.826 4.640 -0.011 0.000 0.239 105 D C -0.311 175.214 176.300 -1.291 0.000 1.267 105 D CA -0.192 53.145 54.000 -1.105 0.000 0.823 105 D CB -0.087 40.343 40.800 -0.616 0.000 1.056 105 D HN 0.305 nan 8.370 nan 0.000 0.494 106 E N -0.006 119.640 120.200 -0.925 0.000 2.291 106 E HA 0.701 5.045 4.350 -0.011 0.000 0.276 106 E C -1.507 174.809 176.600 -0.473 0.000 0.896 106 E CA -0.967 55.029 56.400 -0.673 0.000 0.774 106 E CB 2.349 31.936 29.700 -0.188 0.000 1.227 106 E HN 0.200 nan 8.360 nan 0.000 0.413 107 A N 2.751 125.250 122.820 -0.535 0.000 2.486 107 A HA 0.668 4.981 4.320 -0.011 0.000 0.300 107 A C -1.858 175.609 177.584 -0.194 0.000 1.048 107 A CA -0.575 51.329 52.037 -0.223 0.000 0.696 107 A CB 0.777 19.700 19.000 -0.129 0.000 1.278 107 A HN 0.531 nan 8.150 nan 0.000 0.405 108 Y N 0.696 121.091 120.300 0.158 0.000 2.361 108 Y HA 0.661 5.204 4.550 -0.012 0.000 0.332 108 Y C -0.305 175.661 175.900 0.112 0.000 1.101 108 Y CA -0.595 57.621 58.100 0.194 0.000 1.137 108 Y CB 1.754 40.319 38.460 0.174 0.000 1.207 108 Y HN 0.491 nan 8.280 nan 0.000 0.463 109 L N 2.889 124.267 121.223 0.257 0.000 2.385 109 L HA 0.321 4.654 4.340 -0.011 0.000 0.273 109 L C -0.712 176.263 176.870 0.175 0.000 0.990 109 L CA -0.690 54.255 54.840 0.175 0.000 0.821 109 L CB 1.601 43.734 42.059 0.122 0.000 1.279 109 L HN 0.542 nan 8.230 nan 0.000 0.412 110 D N 3.361 123.845 120.400 0.140 0.000 2.316 110 D HA 0.273 4.906 4.640 -0.011 0.000 0.245 110 D C 0.429 176.788 176.300 0.098 0.000 1.171 110 D CA -0.069 53.999 54.000 0.114 0.000 0.856 110 D CB 1.023 41.875 40.800 0.087 0.000 1.090 110 D HN 0.556 nan 8.370 nan 0.000 0.476 111 I N 0.658 121.285 120.570 0.094 0.000 3.856 111 I HA 0.187 4.350 4.170 -0.011 0.000 0.330 111 I C 1.025 177.175 176.117 0.055 0.000 1.546 111 I CA -0.522 60.827 61.300 0.082 0.000 1.132 111 I CB 0.489 38.544 38.000 0.093 0.000 1.157 111 I HN -0.030 nan 8.210 nan 0.000 0.440 112 S N 1.539 117.266 115.700 0.044 0.000 2.400 112 S HA -0.139 4.324 4.470 -0.011 0.000 0.232 112 S C 1.211 175.818 174.600 0.011 0.000 1.025 112 S CA 1.832 60.043 58.200 0.017 0.000 0.993 112 S CB -0.258 62.953 63.200 0.018 0.000 0.808 112 S HN 0.604 nan 8.310 nan 0.000 0.478 113 D N 0.191 120.605 120.400 0.023 0.000 2.367 113 D HA 0.098 4.731 4.640 -0.011 0.000 0.207 113 D C 1.561 177.876 176.300 0.025 0.000 1.034 113 D CA 0.389 54.401 54.000 0.020 0.000 0.861 113 D CB 0.089 40.902 40.800 0.022 0.000 0.943 113 D HN 0.179 nan 8.370 nan 0.000 0.515 114 K N 0.541 120.963 120.400 0.037 0.000 2.314 114 K HA 0.104 4.418 4.320 -0.011 0.000 0.198 114 K C 0.980 177.605 176.600 0.043 0.000 1.045 114 K CA 0.271 56.587 56.287 0.048 0.000 0.988 114 K CB 0.949 33.495 32.500 0.076 0.000 0.783 114 K HN 0.172 nan 8.250 nan 0.000 0.484 115 V N -2.529 117.404 119.914 0.031 0.000 3.114 115 V HA 0.462 4.575 4.120 -0.011 0.000 0.308 115 V C 0.791 176.881 176.094 -0.006 0.000 1.168 115 V CA -1.072 61.242 62.300 0.023 0.000 1.015 115 V CB 2.762 34.607 31.823 0.037 0.000 1.050 115 V HN -0.037 nan 8.190 nan 0.000 0.433 116 R N 0.610 121.104 120.500 -0.010 0.000 2.175 116 R HA 0.237 4.570 4.340 -0.011 0.000 0.202 116 R C 0.036 176.296 176.300 -0.067 0.000 1.018 116 R CA 1.497 57.580 56.100 -0.029 0.000 1.029 116 R CB 0.287 30.581 30.300 -0.011 0.000 0.959 116 R HN 1.039 nan 8.270 nan 0.000 0.480 117 D N -3.376 116.983 120.400 -0.069 0.000 2.921 117 D HA 0.026 4.660 4.640 -0.011 0.000 0.329 117 D C 0.013 176.261 176.300 -0.088 0.000 1.293 117 D CA -0.657 53.270 54.000 -0.122 0.000 0.964 117 D CB -0.252 40.523 40.800 -0.041 0.000 1.435 117 D HN -0.216 nan 8.370 nan 0.000 0.548 118 Y N -0.484 119.841 120.300 0.041 0.000 2.395 118 Y HA 0.159 4.702 4.550 -0.011 0.000 0.293 118 Y C 2.263 178.211 175.900 0.080 0.000 1.123 118 Y CA 0.590 58.725 58.100 0.058 0.000 1.227 118 Y CB -0.159 38.325 38.460 0.040 0.000 1.012 118 Y HN 0.179 nan 8.280 nan 0.000 0.552 119 R N 0.582 121.195 120.500 0.188 0.000 2.070 119 R HA -0.130 4.204 4.340 -0.011 0.000 0.233 119 R C 2.081 178.482 176.300 0.168 0.000 1.137 119 R CA 1.759 57.939 56.100 0.133 0.000 0.945 119 R CB -0.536 29.806 30.300 0.069 0.000 0.845 119 R HN 0.395 nan 8.270 nan 0.000 0.430 120 E N -0.220 120.052 120.200 0.121 0.000 2.077 120 E HA -0.170 4.173 4.350 -0.011 0.000 0.193 120 E C 1.975 178.651 176.600 0.126 0.000 0.989 120 E CA 1.151 57.614 56.400 0.105 0.000 0.800 120 E CB -0.192 29.545 29.700 0.062 0.000 0.746 120 E HN 0.379 nan 8.360 nan 0.000 0.452 121 A N 1.130 124.040 122.820 0.151 0.000 1.883 121 A HA -0.252 4.062 4.320 -0.011 0.000 0.217 121 A C 2.057 179.746 177.584 0.176 0.000 1.186 121 A CA 1.635 53.774 52.037 0.171 0.000 0.624 121 A CB -0.950 18.206 19.000 0.260 0.000 0.822 121 A HN 0.393 nan 8.150 nan 0.000 0.444 122 Y N 1.485 121.842 120.300 0.094 0.000 2.097 122 Y HA -0.275 4.268 4.550 -0.011 0.000 0.282 122 Y C 2.377 178.297 175.900 0.033 0.000 1.152 122 Y CA 2.322 60.456 58.100 0.058 0.000 1.136 122 Y CB -0.249 38.245 38.460 0.056 0.000 0.975 122 Y HN 0.360 nan 8.280 nan 0.000 0.498 123 N N 0.318 119.126 118.700 0.179 0.000 2.104 123 N HA -0.201 4.532 4.740 -0.011 0.000 0.190 123 N C 1.864 177.369 175.510 -0.009 0.000 1.024 123 N CA 1.534 54.628 53.050 0.074 0.000 0.853 123 N CB -0.755 37.803 38.487 0.117 0.000 1.008 123 N HN 0.385 nan 8.380 nan 0.000 0.424 124 L N 1.319 122.552 121.223 0.017 0.000 2.046 124 L HA -0.016 4.317 4.340 -0.011 0.000 0.208 124 L C 2.165 178.963 176.870 -0.120 0.000 1.077 124 L CA 1.720 56.555 54.840 -0.008 0.000 0.747 124 L CB -1.118 40.966 42.059 0.041 0.000 0.896 124 L HN 0.149 nan 8.230 nan 0.000 0.432 125 G N -0.569 108.149 108.800 -0.138 0.000 2.442 125 G HA2 -0.253 3.700 3.960 -0.011 0.000 0.219 125 G HA3 -0.253 3.700 3.960 -0.011 0.000 0.219 125 G C 1.620 176.368 174.900 -0.253 0.000 1.141 125 G CA 1.108 46.083 45.100 -0.208 0.000 0.763 125 G HN 0.435 nan 8.290 nan 0.000 0.554 126 L N 0.221 121.276 121.223 -0.279 0.000 2.046 126 L HA -0.078 4.255 4.340 -0.011 0.000 0.208 126 L C 2.827 179.611 176.870 -0.144 0.000 1.077 126 L CA 1.767 56.470 54.840 -0.228 0.000 0.747 126 L CB -0.398 41.537 42.059 -0.208 0.000 0.896 126 L HN 0.455 nan 8.230 nan 0.000 0.432 127 E N 0.897 121.031 120.200 -0.110 0.000 2.072 127 E HA -0.228 4.116 4.350 -0.011 0.000 0.191 127 E C 2.268 178.791 176.600 -0.128 0.000 0.985 127 E CA 1.167 57.535 56.400 -0.053 0.000 0.801 127 E CB -0.115 29.613 29.700 0.047 0.000 0.750 127 E HN 0.436 nan 8.360 nan 0.000 0.452 128 I N 0.964 121.334 120.570 -0.334 0.000 2.163 128 I HA -0.302 3.861 4.170 -0.011 0.000 0.243 128 I C 2.512 178.483 176.117 -0.243 0.000 1.085 128 I CA 1.495 62.511 61.300 -0.473 0.000 1.347 128 I CB -0.163 37.495 38.000 -0.571 0.000 1.044 128 I HN 0.097 nan 8.210 nan 0.000 0.408 129 K N 0.374 120.657 120.400 -0.196 0.000 2.032 129 K HA -0.190 4.124 4.320 -0.011 0.000 0.209 129 K C 1.945 178.483 176.600 -0.104 0.000 1.048 129 K CA 1.654 57.854 56.287 -0.145 0.000 0.927 129 K CB -0.222 32.194 32.500 -0.139 0.000 0.712 129 K HN 0.242 nan 8.250 nan 0.000 0.441 130 N N 0.913 119.563 118.700 -0.083 0.000 2.120 130 N HA -0.163 4.570 4.740 -0.011 0.000 0.188 130 N C 1.611 177.104 175.510 -0.028 0.000 1.024 130 N CA 1.153 54.176 53.050 -0.046 0.000 0.852 130 N CB -0.143 38.328 38.487 -0.028 0.000 1.003 130 N HN 0.012 nan 8.380 nan 0.000 0.424 131 K N 1.295 121.687 120.400 -0.014 0.000 2.057 131 K HA 0.096 4.409 4.320 -0.011 0.000 0.207 131 K C 1.886 178.481 176.600 -0.009 0.000 1.049 131 K CA 0.899 57.203 56.287 0.028 0.000 0.931 131 K CB -0.426 32.155 32.500 0.135 0.000 0.714 131 K HN 0.185 nan 8.250 nan 0.000 0.440 132 I N 0.150 120.685 120.570 -0.058 0.000 2.286 132 I HA -0.209 3.954 4.170 -0.011 0.000 0.245 132 I C 2.092 178.161 176.117 -0.079 0.000 1.104 132 I CA 0.541 61.784 61.300 -0.095 0.000 1.397 132 I CB -0.269 37.623 38.000 -0.179 0.000 1.072 132 I HN 0.124 nan 8.210 nan 0.000 0.417 133 L N 1.252 122.434 121.223 -0.069 0.000 2.017 133 L HA -0.221 4.112 4.340 -0.011 0.000 0.208 133 L C 2.432 179.282 176.870 -0.033 0.000 1.073 133 L CA 1.969 56.778 54.840 -0.051 0.000 0.745 133 L CB -0.657 41.373 42.059 -0.048 0.000 0.894 133 L HN 0.132 nan 8.230 nan 0.000 0.432 134 E N -0.276 119.909 120.200 -0.025 0.000 2.058 134 E HA -0.211 4.132 4.350 -0.011 0.000 0.194 134 E C 2.050 178.643 176.600 -0.011 0.000 0.997 134 E CA 1.597 57.989 56.400 -0.013 0.000 0.801 134 E CB -0.033 29.665 29.700 -0.004 0.000 0.746 134 E HN 0.322 nan 8.360 nan 0.000 0.450 135 K N -0.289 120.103 120.400 -0.012 0.000 2.211 135 K HA 0.046 4.360 4.320 -0.011 0.000 0.201 135 K C 1.202 177.796 176.600 -0.011 0.000 1.052 135 K CA 0.734 57.016 56.287 -0.008 0.000 0.973 135 K CB 0.389 32.888 32.500 -0.002 0.000 0.766 135 K HN 0.108 nan 8.250 nan 0.000 0.466 136 E N 0.275 120.460 120.200 -0.024 0.000 2.601 136 E HA 0.055 4.398 4.350 -0.011 0.000 0.219 136 E C -0.432 176.158 176.600 -0.017 0.000 0.964 136 E CA 0.008 56.396 56.400 -0.020 0.000 1.050 136 E CB 0.740 30.417 29.700 -0.039 0.000 1.068 136 E HN 0.012 nan 8.360 nan 0.000 0.496 137 K N 0.003 120.389 120.400 -0.022 0.000 3.129 137 K HA -0.202 4.112 4.320 -0.011 0.000 0.273 137 K C -0.061 176.528 176.600 -0.017 0.000 1.123 137 K CA 0.592 56.868 56.287 -0.018 0.000 0.800 137 K CB -2.553 29.941 32.500 -0.010 0.000 1.238 137 K HN 0.234 nan 8.250 nan 0.000 0.492 138 I N 0.854 121.406 120.570 -0.030 0.000 2.498 138 I HA 0.144 4.307 4.170 -0.011 0.000 0.290 138 I C 0.712 176.801 176.117 -0.047 0.000 1.032 138 I CA -0.588 60.700 61.300 -0.020 0.000 1.073 138 I CB 2.062 40.058 38.000 -0.006 0.000 1.251 138 I HN 0.196 nan 8.210 nan 0.000 0.426 139 T N 4.088 118.631 114.554 -0.018 0.000 2.913 139 T HA 0.733 5.077 4.350 -0.011 0.000 0.287 139 T C -0.267 174.416 174.700 -0.028 0.000 1.008 139 T CA -0.566 61.517 62.100 -0.030 0.000 1.067 139 T CB 1.554 70.416 68.868 -0.010 0.000 0.996 139 T HN 0.471 nan 8.240 nan 0.000 0.513 140 V N -0.767 119.114 119.914 -0.055 0.000 3.078 140 V HA 0.812 4.926 4.120 -0.011 0.000 0.311 140 V C -0.391 175.660 176.094 -0.073 0.000 1.138 140 V CA -0.906 61.365 62.300 -0.049 0.000 1.007 140 V CB 1.805 33.590 31.823 -0.064 0.000 1.045 140 V HN 1.034 nan 8.190 nan 0.000 0.432 141 T N 2.483 116.980 114.554 -0.096 0.000 2.829 141 T HA 0.654 4.997 4.350 -0.011 0.000 0.282 141 T C -0.409 174.196 174.700 -0.157 0.000 0.990 141 T CA -0.304 61.732 62.100 -0.107 0.000 1.028 141 T CB 1.433 70.251 68.868 -0.082 0.000 0.951 141 T HN 0.745 nan 8.240 nan 0.000 0.460 142 V N 2.906 122.751 119.914 -0.116 0.000 2.384 142 V HA 0.685 4.799 4.120 -0.011 0.000 0.287 142 V C 0.656 176.742 176.094 -0.013 0.000 1.020 142 V CA -0.660 61.577 62.300 -0.105 0.000 0.850 142 V CB 1.528 33.275 31.823 -0.127 0.000 0.987 142 V HN 1.033 nan 8.190 nan 0.000 0.436 143 G N 4.866 113.705 108.800 0.065 0.000 2.379 143 G HA2 0.766 4.719 3.960 -0.011 0.000 0.327 143 G HA3 0.766 4.719 3.960 -0.011 0.000 0.327 143 G C -1.064 173.931 174.900 0.157 0.000 1.145 143 G CA -0.476 44.706 45.100 0.137 0.000 0.905 143 G HN 0.601 nan 8.290 nan 0.000 0.466 144 I N 1.464 122.112 120.570 0.130 0.000 2.447 144 I HA 0.556 4.720 4.170 -0.011 0.000 0.287 144 I C 0.156 176.340 176.117 0.112 0.000 1.023 144 I CA -0.300 61.095 61.300 0.158 0.000 1.083 144 I CB 2.169 40.274 38.000 0.175 0.000 1.245 144 I HN 0.563 nan 8.210 nan 0.000 0.434 145 S N 3.534 119.353 115.700 0.199 0.000 2.929 145 S HA 0.355 4.819 4.470 -0.011 0.000 0.311 145 S C 0.400 175.198 174.600 0.329 0.000 1.213 145 S CA -0.614 57.685 58.200 0.166 0.000 0.908 145 S CB 1.208 64.495 63.200 0.145 0.000 1.287 145 S HN 0.720 nan 8.310 nan 0.000 0.594 146 K N 0.361 120.931 120.400 0.283 0.000 2.418 146 K HA 0.127 4.440 4.320 -0.011 0.000 0.195 146 K C 0.161 176.893 176.600 0.220 0.000 1.035 146 K CA 0.769 57.210 56.287 0.256 0.000 1.003 146 K CB -0.481 32.131 32.500 0.187 0.000 0.793 146 K HN 0.486 nan 8.250 nan 0.000 0.494 147 N N -0.854 117.994 118.700 0.246 0.000 2.934 147 N HA 0.136 4.869 4.740 -0.011 0.000 0.253 147 N C -0.435 175.189 175.510 0.190 0.000 1.466 147 N CA -1.089 52.113 53.050 0.253 0.000 0.858 147 N CB 1.051 39.761 38.487 0.372 0.000 1.459 147 N HN -0.243 nan 8.380 nan 0.000 0.532 148 K N -0.494 119.983 120.400 0.129 0.000 2.097 148 K HA -0.052 4.262 4.320 -0.011 0.000 0.206 148 K C 1.302 177.853 176.600 -0.082 0.000 1.049 148 K CA 1.578 57.834 56.287 -0.051 0.000 0.933 148 K CB -0.346 31.881 32.500 -0.454 0.000 0.717 148 K HN 0.352 nan 8.250 nan 0.000 0.442 149 V N 0.598 120.359 119.914 -0.256 0.000 2.307 149 V HA -0.207 3.907 4.120 -0.011 0.000 0.245 149 V C 1.934 177.799 176.094 -0.381 0.000 1.045 149 V CA 1.675 63.729 62.300 -0.411 0.000 1.024 149 V CB -0.511 30.882 31.823 -0.716 0.000 0.651 149 V HN 0.147 nan 8.190 nan 0.000 0.449 150 F N 0.718 120.591 119.950 -0.128 0.000 2.325 150 F HA 0.017 4.538 4.527 -0.010 0.000 0.299 150 F C 2.364 178.153 175.800 -0.020 0.000 1.090 150 F CA 1.038 58.996 58.000 -0.070 0.000 1.392 150 F CB -0.734 38.232 39.000 -0.057 0.000 1.053 150 F HN 0.077 nan 8.300 nan 0.000 0.521 151 A N -0.142 122.775 122.820 0.162 0.000 1.969 151 A HA -0.197 4.116 4.320 -0.011 0.000 0.218 151 A C 2.156 179.800 177.584 0.100 0.000 1.169 151 A CA 1.792 53.937 52.037 0.180 0.000 0.635 151 A CB -0.526 18.646 19.000 0.287 0.000 0.810 151 A HN 0.320 nan 8.150 nan 0.000 0.445 152 K N 0.169 120.495 120.400 -0.123 0.000 2.076 152 K HA 0.062 4.376 4.320 -0.011 0.000 0.204 152 K C 1.596 178.116 176.600 -0.133 0.000 1.051 152 K CA 1.329 57.376 56.287 -0.399 0.000 0.949 152 K CB -0.454 31.682 32.500 -0.607 0.000 0.726 152 K HN 0.408 nan 8.250 nan 0.000 0.443 153 I N 1.245 121.739 120.570 -0.126 0.000 2.208 153 I HA -0.296 3.867 4.170 -0.011 0.000 0.245 153 I C 2.416 178.546 176.117 0.021 0.000 1.097 153 I CA 1.263 62.521 61.300 -0.070 0.000 1.363 153 I CB -0.509 37.419 38.000 -0.119 0.000 1.051 153 I HN 0.323 nan 8.210 nan 0.000 0.413 154 A N 0.852 123.712 122.820 0.066 0.000 1.883 154 A HA -0.230 4.083 4.320 -0.011 0.000 0.217 154 A C 2.562 180.195 177.584 0.083 0.000 1.186 154 A CA 2.157 54.243 52.037 0.082 0.000 0.624 154 A CB -0.953 18.107 19.000 0.099 0.000 0.822 154 A HN 0.447 nan 8.150 nan 0.000 0.444 155 A N -0.438 122.459 122.820 0.129 0.000 1.933 155 A HA -0.161 4.153 4.320 -0.011 0.000 0.218 155 A C 1.759 179.386 177.584 0.073 0.000 1.175 155 A CA 1.902 54.019 52.037 0.132 0.000 0.628 155 A CB -0.538 18.641 19.000 0.298 0.000 0.814 155 A HN 0.454 nan 8.150 nan 0.000 0.444 156 D N -0.479 119.957 120.400 0.060 0.000 2.183 156 D HA -0.065 4.569 4.640 -0.011 0.000 0.203 156 D C 1.944 178.257 176.300 0.021 0.000 0.969 156 D CA 1.062 55.076 54.000 0.024 0.000 0.842 156 D CB -0.299 40.501 40.800 -0.001 0.000 0.957 156 D HN 0.506 nan 8.370 nan 0.000 0.484 157 M N -0.119 119.497 119.600 0.027 0.000 2.296 157 M HA -0.036 4.437 4.480 -0.011 0.000 0.265 157 M C 1.896 178.214 176.300 0.030 0.000 1.064 157 M CA 1.124 56.440 55.300 0.028 0.000 1.109 157 M CB 0.150 32.769 32.600 0.031 0.000 1.396 157 M HN -0.033 nan 8.290 nan 0.000 0.430 158 A N 0.566 123.406 122.820 0.033 0.000 2.197 158 A HA 0.076 4.390 4.320 -0.011 0.000 0.210 158 A C 0.802 178.401 177.584 0.024 0.000 1.180 158 A CA -0.247 51.809 52.037 0.031 0.000 0.846 158 A CB -0.064 18.956 19.000 0.032 0.000 0.884 158 A HN 0.426 nan 8.150 nan 0.000 0.487 159 K N 1.577 121.987 120.400 0.017 0.000 2.295 159 K HA 0.409 4.722 4.320 -0.011 0.000 0.270 159 K C -2.614 174.017 176.600 0.052 0.000 1.011 159 K CA -1.238 55.053 56.287 0.007 0.000 0.953 159 K CB 0.252 32.726 32.500 -0.043 0.000 0.956 159 K HN 0.070 nan 8.250 nan 0.000 0.477 160 P HA 0.071 nan 4.420 nan 0.000 0.280 160 P C -0.596 176.732 177.300 0.047 0.000 1.272 160 P CA -0.541 62.610 63.100 0.085 0.000 0.819 160 P CB 0.336 32.188 31.700 0.254 0.000 1.122 161 N N -1.361 117.352 118.700 0.023 0.000 2.716 161 N HA -0.140 4.593 4.740 -0.011 0.000 0.250 161 N C -0.053 175.449 175.510 -0.014 0.000 1.033 161 N CA 1.275 54.323 53.050 -0.003 0.000 0.727 161 N CB -1.359 37.127 38.487 -0.001 0.000 0.950 161 N HN 0.777 nan 8.380 nan 0.000 0.541 162 G N -0.465 108.324 108.800 -0.018 0.000 3.013 162 G HA2 0.808 4.761 3.960 -0.011 0.000 0.278 162 G HA3 0.808 4.761 3.960 -0.011 0.000 0.278 162 G C -0.894 173.987 174.900 -0.030 0.000 1.353 162 G CA -0.503 44.592 45.100 -0.010 0.000 1.043 162 G HN 0.426 nan 8.290 nan 0.000 0.523 163 I N -0.502 120.066 120.570 -0.004 0.000 2.710 163 I HA 0.635 4.799 4.170 -0.011 0.000 0.290 163 I C -1.793 174.378 176.117 0.091 0.000 1.318 163 I CA -0.888 60.403 61.300 -0.016 0.000 1.045 163 I CB 2.228 40.131 38.000 -0.162 0.000 1.307 163 I HN 0.552 nan 8.210 nan 0.000 0.424 164 K N 6.121 126.579 120.400 0.096 0.000 2.525 164 K HA 0.659 4.972 4.320 -0.011 0.000 0.254 164 K C -2.245 174.413 176.600 0.097 0.000 0.934 164 K CA -0.484 55.870 56.287 0.110 0.000 0.802 164 K CB 2.190 34.730 32.500 0.067 0.000 1.295 164 K HN 0.305 nan 8.250 nan 0.000 0.433 165 V N 5.545 125.501 119.914 0.071 0.000 2.435 165 V HA 0.506 4.619 4.120 -0.011 0.000 0.290 165 V C -0.132 175.878 176.094 -0.139 0.000 1.030 165 V CA -0.692 61.577 62.300 -0.051 0.000 0.881 165 V CB 1.371 33.147 31.823 -0.077 0.000 0.983 165 V HN 0.702 nan 8.190 nan 0.000 0.445 166 I N 5.153 125.606 120.570 -0.195 0.000 2.347 166 I HA 0.268 4.431 4.170 -0.011 0.000 0.283 166 I C 0.142 176.010 176.117 -0.415 0.000 1.058 166 I CA -0.639 60.539 61.300 -0.204 0.000 1.202 166 I CB 1.002 38.967 38.000 -0.057 0.000 1.386 166 I HN 0.743 nan 8.210 nan 0.000 0.475 167 D N 3.560 123.702 120.400 -0.429 0.000 2.372 167 D HA -0.024 4.609 4.640 -0.011 0.000 0.243 167 D C 0.653 176.857 176.300 -0.160 0.000 1.297 167 D CA -0.212 53.537 54.000 -0.418 0.000 0.958 167 D CB 0.817 41.507 40.800 -0.183 0.000 1.114 167 D HN 0.279 nan 8.370 nan 0.000 0.496 168 D N -0.894 119.522 120.400 0.026 0.000 2.149 168 D HA -0.179 4.454 4.640 -0.011 0.000 0.198 168 D C 1.614 177.871 176.300 -0.072 0.000 0.990 168 D CA 1.419 55.417 54.000 -0.002 0.000 0.839 168 D CB -0.153 40.684 40.800 0.061 0.000 0.948 168 D HN 0.739 nan 8.370 nan 0.000 0.460 169 E N 0.232 120.399 120.200 -0.054 0.000 2.072 169 E HA -0.215 4.128 4.350 -0.011 0.000 0.191 169 E C 1.802 178.346 176.600 -0.094 0.000 0.985 169 E CA 0.969 57.331 56.400 -0.063 0.000 0.801 169 E CB 0.096 29.772 29.700 -0.039 0.000 0.750 169 E HN 0.051 nan 8.360 nan 0.000 0.452 170 E N 0.038 120.170 120.200 -0.113 0.000 2.150 170 E HA -0.134 4.209 4.350 -0.011 0.000 0.193 170 E C 1.937 178.420 176.600 -0.195 0.000 0.985 170 E CA 1.060 57.386 56.400 -0.123 0.000 0.814 170 E CB -0.093 29.543 29.700 -0.107 0.000 0.752 170 E HN 0.157 nan 8.360 nan 0.000 0.466 171 V N 0.983 120.705 119.914 -0.321 0.000 2.282 171 V HA -0.335 3.778 4.120 -0.011 0.000 0.249 171 V C 2.179 178.028 176.094 -0.409 0.000 1.057 171 V CA 2.413 64.332 62.300 -0.635 0.000 1.032 171 V CB -0.462 30.932 31.823 -0.714 0.000 0.645 171 V HN 0.291 nan 8.190 nan 0.000 0.447 172 K N -0.449 119.813 120.400 -0.230 0.000 2.057 172 K HA -0.178 4.136 4.320 -0.011 0.000 0.207 172 K C 2.425 178.975 176.600 -0.083 0.000 1.049 172 K CA 1.421 57.630 56.287 -0.130 0.000 0.931 172 K CB -0.277 32.171 32.500 -0.087 0.000 0.714 172 K HN 0.282 nan 8.250 nan 0.000 0.440 173 R N 1.198 121.652 120.500 -0.076 0.000 2.081 173 R HA -0.099 4.234 4.340 -0.011 0.000 0.235 173 R C 2.235 178.525 176.300 -0.017 0.000 1.131 173 R CA 1.218 57.294 56.100 -0.040 0.000 0.960 173 R CB -0.241 30.038 30.300 -0.035 0.000 0.856 173 R HN 0.156 nan 8.270 nan 0.000 0.436 174 L N 0.321 121.533 121.223 -0.018 0.000 2.046 174 L HA -0.191 4.143 4.340 -0.011 0.000 0.208 174 L C 2.414 179.350 176.870 0.110 0.000 1.077 174 L CA 1.143 56.027 54.840 0.073 0.000 0.747 174 L CB -0.359 41.815 42.059 0.192 0.000 0.896 174 L HN 0.241 nan 8.230 nan 0.000 0.432 175 I N -0.385 120.231 120.570 0.076 0.000 2.194 175 I HA -0.329 3.835 4.170 -0.011 0.000 0.246 175 I C 2.721 178.864 176.117 0.043 0.000 1.093 175 I CA 1.442 62.794 61.300 0.087 0.000 1.355 175 I CB -0.289 37.736 38.000 0.041 0.000 1.046 175 I HN 0.206 nan 8.210 nan 0.000 0.413 176 R N 0.119 120.630 120.500 0.019 0.000 2.115 176 R HA -0.078 4.255 4.340 -0.011 0.000 0.226 176 R C 1.840 178.148 176.300 0.014 0.000 1.100 176 R CA 0.932 57.038 56.100 0.011 0.000 0.980 176 R CB -0.068 30.233 30.300 0.000 0.000 0.875 176 R HN 0.413 nan 8.270 nan 0.000 0.445 177 E N 0.011 120.223 120.200 0.020 0.000 2.340 177 E HA 0.055 4.398 4.350 -0.011 0.000 0.198 177 E C 0.092 176.704 176.600 0.019 0.000 0.961 177 E CA -0.091 56.319 56.400 0.016 0.000 0.905 177 E CB 0.247 29.955 29.700 0.014 0.000 0.884 177 E HN 0.016 nan 8.360 nan 0.000 0.491 178 L N 3.179 124.422 121.223 0.032 0.000 2.499 178 L HA -0.001 4.333 4.340 -0.011 0.000 0.273 178 L C 0.366 177.240 176.870 0.007 0.000 1.195 178 L CA 0.581 55.434 54.840 0.023 0.000 0.882 178 L CB 0.058 42.136 42.059 0.033 0.000 1.133 178 L HN -0.112 nan 8.230 nan 0.000 0.483 179 D N 2.963 123.362 120.400 -0.001 0.000 2.329 179 D HA 0.130 4.764 4.640 -0.011 0.000 0.246 179 D C 1.598 177.890 176.300 -0.012 0.000 1.111 179 D CA -0.560 53.437 54.000 -0.005 0.000 0.941 179 D CB 1.077 41.874 40.800 -0.005 0.000 1.169 179 D HN 0.221 nan 8.370 nan 0.000 0.441 180 I N 0.960 121.524 120.570 -0.011 0.000 2.194 180 I HA -0.278 3.885 4.170 -0.011 0.000 0.246 180 I C 2.252 178.363 176.117 -0.010 0.000 1.093 180 I CA 1.279 62.572 61.300 -0.012 0.000 1.355 180 I CB -1.364 36.632 38.000 -0.007 0.000 1.046 180 I HN 0.387 nan 8.210 nan 0.000 0.413 181 A N 0.229 123.044 122.820 -0.008 0.000 2.125 181 A HA -0.182 4.132 4.320 -0.011 0.000 0.219 181 A C 1.792 179.368 177.584 -0.013 0.000 1.156 181 A CA 1.463 53.496 52.037 -0.006 0.000 0.671 181 A CB -0.523 18.473 19.000 -0.007 0.000 0.794 181 A HN 0.402 nan 8.150 nan 0.000 0.459 182 D N -0.373 120.014 120.400 -0.022 0.000 2.312 182 D HA 0.032 4.666 4.640 -0.011 0.000 0.211 182 D C 0.311 176.572 176.300 -0.065 0.000 0.964 182 D CA 0.412 54.391 54.000 -0.036 0.000 0.877 182 D CB -0.054 40.728 40.800 -0.031 0.000 0.924 182 D HN 0.192 nan 8.370 nan 0.000 0.515 183 V N 3.122 122.999 119.914 -0.062 0.000 2.455 183 V HA 0.107 4.220 4.120 -0.011 0.000 0.273 183 V C -2.010 174.071 176.094 -0.023 0.000 1.045 183 V CA -1.472 60.771 62.300 -0.094 0.000 0.976 183 V CB 0.960 32.728 31.823 -0.092 0.000 0.993 183 V HN -0.097 nan 8.190 nan 0.000 0.475 184 P HA 0.132 nan 4.420 nan 0.000 0.261 184 P C 1.002 178.346 177.300 0.074 0.000 1.173 184 P CA 1.500 64.584 63.100 -0.027 0.000 0.760 184 P CB 0.414 32.054 31.700 -0.100 0.000 0.783 185 G N 2.372 111.186 108.800 0.022 0.000 2.199 185 G HA2 -0.192 3.761 3.960 -0.011 0.000 0.254 185 G HA3 -0.192 3.761 3.960 -0.011 0.000 0.254 185 G C 0.028 175.017 174.900 0.149 0.000 0.982 185 G CA -0.410 44.711 45.100 0.035 0.000 0.632 185 G HN 0.486 nan 8.290 nan 0.000 0.529 186 I N 1.889 122.536 120.570 0.129 0.000 2.362 186 I HA 0.580 4.743 4.170 -0.011 0.000 0.289 186 I C 1.128 177.275 176.117 0.051 0.000 0.994 186 I CA -0.263 61.102 61.300 0.107 0.000 1.158 186 I CB 0.737 38.803 38.000 0.111 0.000 1.315 186 I HN 0.140 nan 8.210 nan 0.000 0.451 187 G N 4.344 113.167 108.800 0.039 0.000 2.537 187 G HA2 0.221 4.175 3.960 -0.011 0.000 0.297 187 G HA3 0.221 4.175 3.960 -0.011 0.000 0.297 187 G C 0.526 175.428 174.900 0.004 0.000 1.310 187 G CA -0.453 44.657 45.100 0.017 0.000 1.027 187 G HN 0.694 nan 8.290 nan 0.000 0.505 188 N N -1.086 117.611 118.700 -0.004 0.000 2.216 188 N HA -0.061 4.673 4.740 -0.011 0.000 0.183 188 N C 2.286 177.788 175.510 -0.014 0.000 1.017 188 N CA 0.293 53.337 53.050 -0.010 0.000 0.861 188 N CB -0.049 38.431 38.487 -0.012 0.000 0.986 188 N HN 0.454 nan 8.380 nan 0.000 0.428 189 I N 0.657 121.216 120.570 -0.018 0.000 2.163 189 I HA -0.291 3.872 4.170 -0.011 0.000 0.243 189 I C 2.035 178.138 176.117 -0.022 0.000 1.085 189 I CA 1.181 62.465 61.300 -0.025 0.000 1.347 189 I CB -0.558 37.422 38.000 -0.034 0.000 1.044 189 I HN 0.180 nan 8.210 nan 0.000 0.408 190 T N 0.705 115.249 114.554 -0.017 0.000 2.746 190 T HA -0.131 4.213 4.350 -0.011 0.000 0.267 190 T C 2.059 176.750 174.700 -0.015 0.000 1.039 190 T CA 1.394 63.483 62.100 -0.018 0.000 1.142 190 T CB -0.327 68.532 68.868 -0.015 0.000 0.866 190 T HN 0.485 nan 8.240 nan 0.000 0.444 191 A N 1.427 124.241 122.820 -0.010 0.000 1.902 191 A HA -0.124 4.189 4.320 -0.011 0.000 0.217 191 A C 2.209 179.786 177.584 -0.012 0.000 1.181 191 A CA 1.992 54.024 52.037 -0.009 0.000 0.623 191 A CB -0.601 18.395 19.000 -0.007 0.000 0.818 191 A HN 0.484 nan 8.150 nan 0.000 0.443 192 E N 0.335 120.526 120.200 -0.015 0.000 2.077 192 E HA -0.159 4.184 4.350 -0.011 0.000 0.193 192 E C 1.945 178.534 176.600 -0.018 0.000 0.989 192 E CA 1.739 58.129 56.400 -0.016 0.000 0.800 192 E CB -0.185 29.504 29.700 -0.019 0.000 0.746 192 E HN 0.611 nan 8.360 nan 0.000 0.452 193 K N -0.267 120.121 120.400 -0.020 0.000 2.032 193 K HA -0.157 4.156 4.320 -0.011 0.000 0.209 193 K C 2.025 178.614 176.600 -0.019 0.000 1.048 193 K CA 1.285 57.559 56.287 -0.021 0.000 0.927 193 K CB -0.273 32.212 32.500 -0.025 0.000 0.712 193 K HN 0.139 nan 8.250 nan 0.000 0.441 194 L N 1.893 123.105 121.223 -0.018 0.000 2.083 194 L HA -0.141 4.193 4.340 -0.011 0.000 0.209 194 L C 2.083 178.946 176.870 -0.012 0.000 1.083 194 L CA 1.646 56.477 54.840 -0.015 0.000 0.752 194 L CB -0.482 41.569 42.059 -0.013 0.000 0.899 194 L HN 0.094 nan 8.230 nan 0.000 0.433 195 K N -0.647 119.746 120.400 -0.011 0.000 2.063 195 K HA -0.252 4.061 4.320 -0.011 0.000 0.208 195 K C 2.109 178.703 176.600 -0.010 0.000 1.048 195 K CA 1.361 57.642 56.287 -0.010 0.000 0.928 195 K CB -0.091 32.403 32.500 -0.010 0.000 0.713 195 K HN 0.004 nan 8.250 nan 0.000 0.442 196 K N 1.053 121.446 120.400 -0.012 0.000 2.218 196 K HA -0.095 4.218 4.320 -0.011 0.000 0.205 196 K C 1.410 178.003 176.600 -0.011 0.000 1.046 196 K CA 1.077 57.357 56.287 -0.012 0.000 0.933 196 K CB 0.056 32.548 32.500 -0.014 0.000 0.728 196 K HN 0.115 nan 8.250 nan 0.000 0.454 197 L N -1.425 119.792 121.223 -0.011 0.000 2.607 197 L HA 0.210 4.543 4.340 -0.011 0.000 0.228 197 L C 0.937 177.804 176.870 -0.006 0.000 1.123 197 L CA 0.360 55.194 54.840 -0.009 0.000 0.890 197 L CB 0.076 42.129 42.059 -0.010 0.000 1.103 197 L HN 0.485 nan 8.230 nan 0.000 0.468 198 G N 1.411 110.207 108.800 -0.006 0.000 2.160 198 G HA2 -0.293 3.660 3.960 -0.011 0.000 0.251 198 G HA3 -0.293 3.660 3.960 -0.011 0.000 0.251 198 G C 0.180 175.078 174.900 -0.003 0.000 1.008 198 G CA -0.115 44.982 45.100 -0.004 0.000 0.724 198 G HN 0.334 nan 8.290 nan 0.000 0.514 199 I N 1.084 121.652 120.570 -0.004 0.000 2.281 199 I HA 0.251 4.415 4.170 -0.011 0.000 0.293 199 I C 0.852 176.967 176.117 -0.004 0.000 1.085 199 I CA -0.641 60.658 61.300 -0.003 0.000 1.257 199 I CB 0.638 38.636 38.000 -0.003 0.000 1.430 199 I HN 0.054 nan 8.210 nan 0.000 0.489 200 N N 4.000 122.699 118.700 -0.002 0.000 2.606 200 N HA 0.141 4.874 4.740 -0.011 0.000 0.208 200 N C 0.381 175.890 175.510 -0.002 0.000 1.046 200 N CA 0.356 53.404 53.050 -0.003 0.000 0.891 200 N CB 0.514 38.999 38.487 -0.003 0.000 1.344 200 N HN 0.331 nan 8.380 nan 0.000 0.437 201 K N 1.500 121.900 120.400 0.000 0.000 2.087 201 K HA 0.219 4.532 4.320 -0.011 0.000 0.255 201 K C 1.333 177.935 176.600 0.002 0.000 0.988 201 K CA -0.458 55.830 56.287 0.002 0.000 0.915 201 K CB 1.316 33.819 32.500 0.005 0.000 1.043 201 K HN -0.045 nan 8.250 nan 0.000 0.457 202 L N 1.428 122.654 121.223 0.004 0.000 2.042 202 L HA -0.186 4.147 4.340 -0.011 0.000 0.210 202 L C 2.064 178.939 176.870 0.007 0.000 1.076 202 L CA 1.397 56.237 54.840 -0.000 0.000 0.749 202 L CB -0.102 41.963 42.059 0.009 0.000 0.893 202 L HN 0.370 nan 8.230 nan 0.000 0.432 203 V N 0.208 120.131 119.914 0.014 0.000 2.568 203 V HA -0.292 3.822 4.120 -0.011 0.000 0.253 203 V C 1.813 177.914 176.094 0.011 0.000 1.072 203 V CA 2.128 64.435 62.300 0.013 0.000 1.084 203 V CB -0.464 31.366 31.823 0.011 0.000 0.676 203 V HN 0.518 nan 8.190 nan 0.000 0.469 204 D N -0.059 120.347 120.400 0.009 0.000 2.310 204 D HA -0.117 4.517 4.640 -0.011 0.000 0.212 204 D C 2.233 178.540 176.300 0.012 0.000 0.965 204 D CA 1.609 55.614 54.000 0.008 0.000 0.879 204 D CB -0.321 40.482 40.800 0.005 0.000 0.921 204 D HN 0.714 nan 8.370 nan 0.000 0.510 205 T N -1.448 113.114 114.554 0.014 0.000 3.007 205 T HA -0.053 4.291 4.350 -0.011 0.000 0.270 205 T C 1.931 176.652 174.700 0.036 0.000 1.107 205 T CA 0.409 62.523 62.100 0.023 0.000 1.118 205 T CB -0.358 68.524 68.868 0.022 0.000 0.889 205 T HN 0.175 nan 8.240 nan 0.000 0.506 206 L N 1.773 123.013 121.223 0.029 0.000 2.599 206 L HA 0.182 4.515 4.340 -0.011 0.000 0.230 206 L C 2.472 179.359 176.870 0.029 0.000 1.141 206 L CA 0.669 55.528 54.840 0.032 0.000 0.877 206 L CB -0.362 41.711 42.059 0.023 0.000 1.009 206 L HN 0.429 nan 8.230 nan 0.000 0.447 207 S N -0.895 114.819 115.700 0.024 0.000 2.556 207 S HA 0.199 4.662 4.470 -0.011 0.000 0.216 207 S C 0.442 175.055 174.600 0.022 0.000 0.970 207 S CA -0.380 57.832 58.200 0.020 0.000 0.912 207 S CB 0.076 63.284 63.200 0.013 0.000 0.790 207 S HN 0.296 nan 8.310 nan 0.000 0.504 208 I N 1.444 122.032 120.570 0.030 0.000 2.474 208 I HA 0.401 4.564 4.170 -0.011 0.000 0.294 208 I C -0.621 175.526 176.117 0.050 0.000 1.005 208 I CA -0.832 60.485 61.300 0.029 0.000 1.113 208 I CB 1.944 39.954 38.000 0.018 0.000 1.289 208 I HN 0.053 nan 8.210 nan 0.000 0.436 209 E N 4.998 125.226 120.200 0.046 0.000 2.442 209 E HA -0.096 4.248 4.350 -0.011 0.000 0.262 209 E C 0.165 176.823 176.600 0.097 0.000 1.004 209 E CA 0.320 56.764 56.400 0.073 0.000 0.928 209 E CB 0.823 30.552 29.700 0.049 0.000 0.937 209 E HN 0.584 nan 8.360 nan 0.000 0.446 210 F N 3.918 123.874 119.950 0.009 0.000 2.095 210 F HA -0.251 4.270 4.527 -0.011 0.000 0.298 210 F C 1.520 177.326 175.800 0.011 0.000 1.104 210 F CA 1.925 59.932 58.000 0.011 0.000 1.232 210 F CB 0.049 39.058 39.000 0.015 0.000 0.987 210 F HN 0.495 nan 8.300 nan 0.000 0.475 211 D N 0.341 120.672 120.400 -0.116 0.000 2.149 211 D HA -0.213 4.420 4.640 -0.011 0.000 0.198 211 D C 2.197 178.382 176.300 -0.192 0.000 0.990 211 D CA 1.467 55.347 54.000 -0.199 0.000 0.839 211 D CB -0.341 40.442 40.800 -0.028 0.000 0.948 211 D HN 0.352 nan 8.370 nan 0.000 0.460 212 K N -0.047 120.285 120.400 -0.114 0.000 2.062 212 K HA -0.094 4.220 4.320 -0.011 0.000 0.205 212 K C 2.029 178.559 176.600 -0.115 0.000 1.051 212 K CA 0.438 56.673 56.287 -0.088 0.000 0.941 212 K CB -0.152 32.323 32.500 -0.040 0.000 0.719 212 K HN -0.029 nan 8.250 nan 0.000 0.440 213 L N 1.991 123.131 121.223 -0.138 0.000 2.017 213 L HA -0.176 4.158 4.340 -0.011 0.000 0.208 213 L C 2.057 178.813 176.870 -0.189 0.000 1.073 213 L CA 2.025 56.789 54.840 -0.127 0.000 0.745 213 L CB -0.523 41.492 42.059 -0.073 0.000 0.894 213 L HN 0.243 nan 8.230 nan 0.000 0.432 214 K N -1.500 118.686 120.400 -0.357 0.000 2.211 214 K HA -0.001 4.312 4.320 -0.011 0.000 0.203 214 K C 1.932 178.415 176.600 -0.195 0.000 1.050 214 K CA 1.293 57.377 56.287 -0.338 0.000 0.945 214 K CB -1.052 31.091 32.500 -0.594 0.000 0.732 214 K HN 0.276 nan 8.250 nan 0.000 0.451 215 G N 1.073 109.770 108.800 -0.171 0.000 2.432 215 G HA2 -0.179 3.775 3.960 -0.011 0.000 0.219 215 G HA3 -0.179 3.775 3.960 -0.011 0.000 0.219 215 G C 1.477 176.332 174.900 -0.074 0.000 1.135 215 G CA 0.915 45.952 45.100 -0.105 0.000 0.767 215 G HN 0.245 nan 8.290 nan 0.000 0.550 216 M N -0.226 119.328 119.600 -0.076 0.000 2.357 216 M HA 0.253 4.726 4.480 -0.011 0.000 0.266 216 M C 2.264 178.533 176.300 -0.050 0.000 1.095 216 M CA 0.922 56.189 55.300 -0.054 0.000 1.156 216 M CB 0.163 32.734 32.600 -0.048 0.000 1.365 216 M HN 0.426 nan 8.290 nan 0.000 0.447 217 I N -3.498 117.033 120.570 -0.066 0.000 4.154 217 I HA 0.540 4.703 4.170 -0.011 0.000 0.334 217 I C 0.501 176.571 176.117 -0.079 0.000 1.371 217 I CA -0.191 61.069 61.300 -0.066 0.000 1.110 217 I CB 0.444 38.404 38.000 -0.066 0.000 1.085 217 I HN 0.221 nan 8.210 nan 0.000 0.398 218 G N 1.963 110.718 108.800 -0.076 0.000 2.675 218 G HA2 -0.203 3.750 3.960 -0.011 0.000 0.686 218 G HA3 -0.203 3.750 3.960 -0.011 0.000 0.686 218 G C 0.023 174.881 174.900 -0.071 0.000 1.215 218 G CA 0.105 45.169 45.100 -0.059 0.000 0.777 218 G HN 0.383 nan 8.290 nan 0.000 0.638 219 E N 0.247 120.433 120.200 -0.024 0.000 2.051 219 E HA -0.075 4.269 4.350 -0.011 0.000 0.192 219 E C 2.856 179.521 176.600 0.109 0.000 0.991 219 E CA 2.012 58.435 56.400 0.039 0.000 0.799 219 E CB -0.160 29.600 29.700 0.099 0.000 0.748 219 E HN 0.969 nan 8.360 nan 0.000 0.449 220 A N 1.183 124.043 122.820 0.066 0.000 1.877 220 A HA -0.199 4.114 4.320 -0.011 0.000 0.216 220 A C 2.025 179.596 177.584 -0.021 0.000 1.186 220 A CA 1.644 53.733 52.037 0.087 0.000 0.620 220 A CB -0.344 18.759 19.000 0.172 0.000 0.822 220 A HN 0.105 nan 8.150 nan 0.000 0.443 221 K N -0.347 119.873 120.400 -0.301 0.000 2.057 221 K HA -0.060 4.254 4.320 -0.011 0.000 0.207 221 K C 2.334 178.950 176.600 0.027 0.000 1.049 221 K CA 1.072 57.185 56.287 -0.291 0.000 0.931 221 K CB -0.331 31.932 32.500 -0.396 0.000 0.714 221 K HN 0.446 nan 8.250 nan 0.000 0.440 222 A N 1.911 124.754 122.820 0.038 0.000 1.865 222 A HA -0.229 4.085 4.320 -0.011 0.000 0.217 222 A C 1.933 179.687 177.584 0.285 0.000 1.191 222 A CA 1.683 53.797 52.037 0.129 0.000 0.623 222 A CB -0.380 18.637 19.000 0.029 0.000 0.826 222 A HN 0.184 nan 8.150 nan 0.000 0.444 223 K N -1.864 118.750 120.400 0.356 0.000 2.063 223 K HA -0.188 4.126 4.320 -0.011 0.000 0.208 223 K C 2.003 178.752 176.600 0.248 0.000 1.048 223 K CA 1.767 58.222 56.287 0.281 0.000 0.928 223 K CB -0.404 32.235 32.500 0.233 0.000 0.713 223 K HN 0.615 nan 8.250 nan 0.000 0.442 224 Y N 1.770 122.155 120.300 0.142 0.000 2.114 224 Y HA -0.211 4.332 4.550 -0.012 0.000 0.284 224 Y C 1.828 177.810 175.900 0.135 0.000 1.143 224 Y CA 1.435 59.640 58.100 0.175 0.000 1.135 224 Y CB -0.410 38.161 38.460 0.185 0.000 0.980 224 Y HN -0.070 nan 8.280 nan 0.000 0.499 225 L N -0.543 120.695 121.223 0.024 0.000 2.056 225 L HA -0.217 4.116 4.340 -0.011 0.000 0.207 225 L C 2.455 179.301 176.870 -0.040 0.000 1.078 225 L CA 1.419 56.193 54.840 -0.110 0.000 0.749 225 L CB -0.518 41.532 42.059 -0.014 0.000 0.901 225 L HN 0.267 nan 8.230 nan 0.000 0.433 226 I N -0.451 120.149 120.570 0.049 0.000 2.202 226 I HA -0.286 3.877 4.170 -0.011 0.000 0.242 226 I C 2.800 178.941 176.117 0.039 0.000 1.091 226 I CA 1.558 62.892 61.300 0.057 0.000 1.368 226 I CB -0.319 37.741 38.000 0.100 0.000 1.058 226 I HN 0.331 nan 8.210 nan 0.000 0.410 227 S N 1.150 116.885 115.700 0.058 0.000 2.382 227 S HA -0.138 4.325 4.470 -0.011 0.000 0.228 227 S C 2.022 176.686 174.600 0.106 0.000 1.027 227 S CA 0.909 59.158 58.200 0.082 0.000 0.991 227 S CB -0.841 62.431 63.200 0.119 0.000 0.823 227 S HN 0.387 nan 8.310 nan 0.000 0.469 228 L N 1.327 122.578 121.223 0.046 0.000 2.017 228 L HA -0.035 4.298 4.340 -0.011 0.000 0.208 228 L C 3.242 180.150 176.870 0.063 0.000 1.073 228 L CA 1.332 56.182 54.840 0.017 0.000 0.745 228 L CB -0.844 41.075 42.059 -0.233 0.000 0.894 228 L HN 0.487 nan 8.230 nan 0.000 0.432 229 A N -0.248 122.584 122.820 0.020 0.000 1.933 229 A HA -0.187 4.126 4.320 -0.011 0.000 0.218 229 A C 2.265 179.868 177.584 0.031 0.000 1.175 229 A CA 1.283 53.338 52.037 0.030 0.000 0.628 229 A CB -0.479 18.531 19.000 0.015 0.000 0.814 229 A HN 0.328 nan 8.150 nan 0.000 0.444 230 R N -1.048 119.471 120.500 0.033 0.000 2.316 230 R HA -0.060 4.273 4.340 -0.011 0.000 0.202 230 R C 0.091 176.409 176.300 0.030 0.000 1.029 230 R CA 0.683 56.799 56.100 0.026 0.000 1.018 230 R CB -0.198 30.115 30.300 0.022 0.000 0.888 230 R HN 0.485 nan 8.270 nan 0.000 0.471 231 D N 0.638 121.067 120.400 0.048 0.000 2.772 231 D HA -0.183 4.451 4.640 -0.011 0.000 0.233 231 D C -0.072 176.267 176.300 0.065 0.000 1.143 231 D CA 1.056 55.083 54.000 0.045 0.000 0.700 231 D CB -0.960 39.836 40.800 -0.006 0.000 1.076 231 D HN 0.445 nan 8.370 nan 0.000 0.430 232 E N -1.141 119.113 120.200 0.090 0.000 2.562 232 E HA 0.048 4.392 4.350 -0.011 0.000 0.214 232 E C 0.082 176.745 176.600 0.106 0.000 0.979 232 E CA -0.465 55.978 56.400 0.072 0.000 1.002 232 E CB 0.486 30.207 29.700 0.035 0.000 1.048 232 E HN 0.479 nan 8.360 nan 0.000 0.488 233 Y N 2.695 123.014 120.300 0.032 0.000 2.650 233 Y HA -0.051 4.493 4.550 -0.011 0.000 0.331 233 Y C 0.285 176.212 175.900 0.044 0.000 1.165 233 Y CA 0.737 58.861 58.100 0.040 0.000 1.473 233 Y CB 0.024 38.510 38.460 0.043 0.000 1.224 233 Y HN 0.045 nan 8.280 nan 0.000 0.533 234 N N 3.335 121.922 118.700 -0.187 0.000 2.598 234 N HA 0.080 4.813 4.740 -0.011 0.000 0.295 234 N C -1.099 174.283 175.510 -0.213 0.000 1.729 234 N CA -0.687 52.312 53.050 -0.086 0.000 0.877 234 N CB 0.217 38.694 38.487 -0.017 0.000 1.405 234 N HN 0.639 nan 8.380 nan 0.000 0.491 235 E N 1.968 121.872 120.200 -0.493 0.000 2.480 235 E HA 0.085 4.429 4.350 -0.011 0.000 0.258 235 E C -1.936 174.588 176.600 -0.128 0.000 0.984 235 E CA -1.456 54.737 56.400 -0.346 0.000 0.930 235 E CB 0.579 30.017 29.700 -0.437 0.000 0.936 235 E HN 0.249 nan 8.360 nan 0.000 0.466 236 P HA -0.038 nan 4.420 nan 0.000 0.267 236 P C -0.807 176.474 177.300 -0.032 0.000 1.201 236 P CA 0.164 63.240 63.100 -0.041 0.000 0.775 236 P CB 0.393 32.072 31.700 -0.034 0.000 0.854 237 I N 3.608 124.178 120.570 0.001 0.000 2.287 237 I HA 0.310 4.473 4.170 -0.011 0.000 0.290 237 I C 0.736 176.873 176.117 0.034 0.000 1.069 237 I CA 0.305 61.617 61.300 0.020 0.000 1.237 237 I CB -0.277 37.768 38.000 0.074 0.000 1.418 237 I HN 0.355 nan 8.210 nan 0.000 0.481 238 R N 2.008 122.522 120.500 0.023 0.000 2.680 238 R HA 0.656 4.989 4.340 -0.011 0.000 0.269 238 R C -1.091 175.228 176.300 0.031 0.000 1.026 238 R CA -0.815 55.304 56.100 0.032 0.000 0.889 238 R CB 0.635 30.947 30.300 0.020 0.000 1.241 238 R HN 0.151 nan 8.270 nan 0.000 0.463 239 T N 2.934 117.513 114.554 0.041 0.000 2.761 239 T HA 0.296 4.640 4.350 -0.011 0.000 0.296 239 T C -0.422 174.293 174.700 0.025 0.000 0.934 239 T CA -0.510 61.613 62.100 0.038 0.000 1.091 239 T CB 0.153 69.049 68.868 0.046 0.000 0.896 239 T HN 0.548 nan 8.240 nan 0.000 0.515 240 R N 1.912 122.421 120.500 0.014 0.000 2.407 240 R HA 0.523 4.856 4.340 -0.011 0.000 0.298 240 R C -0.970 175.337 176.300 0.012 0.000 1.166 240 R CA -0.936 55.172 56.100 0.012 0.000 1.006 240 R CB 0.224 30.525 30.300 0.001 0.000 1.145 240 R HN 0.355 nan 8.270 nan 0.000 0.538 241 V N 2.102 122.035 119.914 0.031 0.000 6.216 241 V HA -0.222 3.891 4.120 -0.011 0.000 0.313 241 V C -0.640 175.490 176.094 0.060 0.000 0.538 241 V CA 1.143 63.470 62.300 0.045 0.000 0.645 241 V CB -1.364 30.480 31.823 0.034 0.000 0.287 241 V HN 0.826 nan 8.190 nan 0.000 0.833 242 R N 1.223 121.778 120.500 0.092 0.000 2.435 242 R HA 0.423 4.756 4.340 -0.011 0.000 0.308 242 R C 0.788 177.268 176.300 0.300 0.000 0.975 242 R CA -0.572 55.618 56.100 0.151 0.000 0.867 242 R CB 1.514 31.873 30.300 0.098 0.000 1.171 242 R HN 0.452 nan 8.270 nan 0.000 0.470 243 K N 0.099 120.623 120.400 0.207 0.000 2.361 243 K HA 0.113 4.426 4.320 -0.011 0.000 0.196 243 K C 0.360 177.012 176.600 0.087 0.000 1.039 243 K CA 0.554 56.924 56.287 0.137 0.000 1.001 243 K CB 0.535 33.059 32.500 0.039 0.000 0.795 243 K HN 0.228 nan 8.250 nan 0.000 0.495 244 S N -0.078 115.756 115.700 0.223 0.000 2.537 244 S HA 0.552 5.015 4.470 -0.011 0.000 0.270 244 S C -1.736 173.056 174.600 0.320 0.000 1.142 244 S CA -0.764 57.571 58.200 0.225 0.000 0.870 244 S CB 1.124 64.369 63.200 0.075 0.000 1.112 244 S HN 0.049 nan 8.310 nan 0.000 0.466 245 I N 2.191 122.990 120.570 0.381 0.000 2.533 245 I HA 0.754 4.918 4.170 -0.011 0.000 0.290 245 I C 0.296 176.583 176.117 0.283 0.000 1.056 245 I CA -0.017 61.435 61.300 0.253 0.000 1.057 245 I CB 2.157 40.250 38.000 0.155 0.000 1.240 245 I HN 0.767 nan 8.210 nan 0.000 0.423 246 G N 3.921 112.844 108.800 0.206 0.000 2.600 246 G HA2 0.790 4.743 3.960 -0.011 0.000 0.293 246 G HA3 0.790 4.743 3.960 -0.011 0.000 0.293 246 G C -2.048 172.946 174.900 0.157 0.000 1.408 246 G CA -0.721 44.502 45.100 0.204 0.000 0.782 246 G HN 0.513 nan 8.290 nan 0.000 0.482 247 R N -0.600 119.988 120.500 0.147 0.000 2.561 247 R HA 0.612 4.946 4.340 -0.011 0.000 0.266 247 R C -1.743 174.614 176.300 0.096 0.000 1.091 247 R CA -0.646 55.527 56.100 0.121 0.000 0.927 247 R CB 1.218 31.604 30.300 0.143 0.000 1.240 247 R HN 0.455 nan 8.270 nan 0.000 0.449 248 I N 4.787 125.400 120.570 0.071 0.000 2.406 248 I HA 0.431 4.595 4.170 -0.011 0.000 0.290 248 I C -0.637 175.510 176.117 0.050 0.000 0.999 248 I CA -1.021 60.308 61.300 0.049 0.000 1.124 248 I CB 1.628 39.644 38.000 0.026 0.000 1.289 248 I HN 0.489 nan 8.210 nan 0.000 0.441 249 V N 6.611 126.553 119.914 0.047 0.000 2.417 249 V HA 0.454 4.567 4.120 -0.011 0.000 0.291 249 V C 0.141 176.220 176.094 -0.024 0.000 1.024 249 V CA -0.104 62.228 62.300 0.053 0.000 0.861 249 V CB 1.966 33.867 31.823 0.131 0.000 0.985 249 V HN 0.871 nan 8.190 nan 0.000 0.436 250 T N 9.083 123.621 114.554 -0.027 0.000 2.779 250 T HA 0.366 4.709 4.350 -0.011 0.000 0.296 250 T C 0.216 174.810 174.700 -0.177 0.000 0.938 250 T CA 0.009 62.056 62.100 -0.088 0.000 1.119 250 T CB 0.358 69.204 68.868 -0.037 0.000 0.891 250 T HN 0.683 nan 8.240 nan 0.000 0.526 251 M N 2.977 122.348 119.600 -0.382 0.000 2.227 251 M HA 0.260 4.734 4.480 -0.011 0.000 0.316 251 M C 1.580 177.737 176.300 -0.238 0.000 1.144 251 M CA -0.872 54.010 55.300 -0.696 0.000 1.121 251 M CB 0.698 32.721 32.600 -0.962 0.000 1.440 251 M HN 0.460 nan 8.290 nan 0.000 0.473 252 K N 1.072 121.429 120.400 -0.071 0.000 2.147 252 K HA 0.009 4.323 4.320 -0.011 0.000 0.205 252 K C 0.359 176.950 176.600 -0.016 0.000 1.049 252 K CA 1.311 57.613 56.287 0.025 0.000 0.936 252 K CB -0.176 32.389 32.500 0.110 0.000 0.722 252 K HN 0.595 nan 8.250 nan 0.000 0.446 253 R N 0.648 121.118 120.500 -0.049 0.000 2.698 253 R HA 0.253 4.586 4.340 -0.011 0.000 0.275 253 R C -0.898 175.358 176.300 -0.073 0.000 1.001 253 R CA -0.896 55.180 56.100 -0.040 0.000 0.896 253 R CB 1.289 31.585 30.300 -0.006 0.000 1.218 253 R HN -0.047 nan 8.270 nan 0.000 0.462 254 N N 0.736 119.403 118.700 -0.055 0.000 2.412 254 N HA 0.069 4.802 4.740 -0.011 0.000 0.254 254 N C -0.668 174.816 175.510 -0.043 0.000 1.232 254 N CA 0.547 53.564 53.050 -0.055 0.000 0.880 254 N CB 1.183 39.647 38.487 -0.038 0.000 1.076 254 N HN 0.432 nan 8.380 nan 0.000 0.458 255 S N 1.019 116.691 115.700 -0.048 0.000 2.570 255 S HA 0.486 4.949 4.470 -0.011 0.000 0.270 255 S C -0.155 174.429 174.600 -0.027 0.000 1.149 255 S CA -0.757 57.425 58.200 -0.029 0.000 0.837 255 S CB 1.130 64.318 63.200 -0.021 0.000 1.124 255 S HN 0.581 nan 8.310 nan 0.000 0.465 256 R N 1.295 121.786 120.500 -0.015 0.000 2.565 256 R HA 0.278 4.611 4.340 -0.011 0.000 0.347 256 R C -0.147 176.149 176.300 -0.007 0.000 1.010 256 R CA -0.249 55.843 56.100 -0.013 0.000 1.126 256 R CB 0.302 30.596 30.300 -0.010 0.000 1.331 256 R HN 0.482 nan 8.270 nan 0.000 0.552 257 N N 1.904 120.602 118.700 -0.003 0.000 2.406 257 N HA -0.012 4.721 4.740 -0.011 0.000 0.251 257 N C 0.932 176.442 175.510 0.001 0.000 1.069 257 N CA -0.010 53.042 53.050 0.003 0.000 0.947 257 N CB 1.303 39.795 38.487 0.009 0.000 1.111 257 N HN 0.086 nan 8.380 nan 0.000 0.497 258 L N 4.396 125.619 121.223 -0.001 0.000 2.081 258 L HA -0.136 4.197 4.340 -0.011 0.000 0.212 258 L C 1.780 178.639 176.870 -0.018 0.000 1.080 258 L CA 1.844 56.680 54.840 -0.008 0.000 0.754 258 L CB -0.067 41.994 42.059 0.004 0.000 0.893 258 L HN 0.513 nan 8.230 nan 0.000 0.433 259 E N -0.381 119.816 120.200 -0.005 0.000 2.112 259 E HA -0.211 4.133 4.350 -0.011 0.000 0.190 259 E C 2.101 178.692 176.600 -0.015 0.000 0.979 259 E CA 1.208 57.603 56.400 -0.008 0.000 0.814 259 E CB -0.136 29.569 29.700 0.009 0.000 0.762 259 E HN 0.701 nan 8.360 nan 0.000 0.460 260 E N 0.217 120.423 120.200 0.010 0.000 2.204 260 E HA -0.098 4.246 4.350 -0.011 0.000 0.194 260 E C 1.934 178.592 176.600 0.097 0.000 0.989 260 E CA 0.619 57.046 56.400 0.045 0.000 0.824 260 E CB 0.007 29.740 29.700 0.056 0.000 0.756 260 E HN 0.193 nan 8.360 nan 0.000 0.477 261 I N 0.384 120.982 120.570 0.045 0.000 2.400 261 I HA -0.161 4.003 4.170 -0.011 0.000 0.248 261 I C 2.292 178.389 176.117 -0.034 0.000 1.109 261 I CA 0.539 61.877 61.300 0.063 0.000 1.425 261 I CB -0.105 37.890 38.000 -0.007 0.000 1.094 261 I HN -0.011 nan 8.210 nan 0.000 0.425 262 K N 0.875 121.152 120.400 -0.205 0.000 2.049 262 K HA -0.238 4.075 4.320 -0.011 0.000 0.219 262 K C -0.512 175.563 176.600 -0.875 0.000 1.056 262 K CA 2.328 58.255 56.287 -0.600 0.000 0.946 262 K CB -1.432 30.752 32.500 -0.527 0.000 0.723 262 K HN 0.248 nan 8.250 nan 0.000 0.453 263 P HA -0.167 nan 4.420 nan 0.000 0.216 263 P C 0.777 177.925 177.300 -0.253 0.000 1.150 263 P CA 1.392 64.284 63.100 -0.347 0.000 0.837 263 P CB -0.037 31.487 31.700 -0.294 0.000 0.786 264 Y N -1.255 118.956 120.300 -0.147 0.000 2.263 264 Y HA -0.093 4.451 4.550 -0.010 0.000 0.292 264 Y C 2.291 178.151 175.900 -0.068 0.000 1.130 264 Y CA 0.421 58.478 58.100 -0.072 0.000 1.179 264 Y CB -1.331 37.094 38.460 -0.059 0.000 0.998 264 Y HN -0.142 nan 8.280 nan 0.000 0.532 265 L N -0.263 120.967 121.223 0.011 0.000 2.013 265 L HA -0.242 4.092 4.340 -0.011 0.000 0.212 265 L C 2.044 178.953 176.870 0.064 0.000 1.073 265 L CA 1.814 56.637 54.840 -0.027 0.000 0.753 265 L CB -0.963 41.004 42.059 -0.153 0.000 0.890 265 L HN 0.247 nan 8.230 nan 0.000 0.432 266 F N -0.863 119.032 119.950 -0.092 0.000 2.134 266 F HA -0.216 4.306 4.527 -0.008 0.000 0.299 266 F C 2.663 178.439 175.800 -0.041 0.000 1.097 266 F CA 0.705 58.584 58.000 -0.202 0.000 1.264 266 F CB -0.331 38.611 39.000 -0.096 0.000 1.001 266 F HN 0.017 nan 8.300 nan 0.000 0.479 267 R N 0.526 121.138 120.500 0.187 0.000 2.091 267 R HA -0.187 4.146 4.340 -0.011 0.000 0.238 267 R C 2.454 178.848 176.300 0.156 0.000 1.136 267 R CA 1.256 57.442 56.100 0.143 0.000 0.959 267 R CB -0.607 29.752 30.300 0.100 0.000 0.856 267 R HN 0.273 nan 8.270 nan 0.000 0.437 268 A N 0.887 123.804 122.820 0.162 0.000 1.902 268 A HA -0.164 4.149 4.320 -0.011 0.000 0.217 268 A C 2.113 179.846 177.584 0.248 0.000 1.181 268 A CA 1.320 53.465 52.037 0.180 0.000 0.623 268 A CB -0.460 18.631 19.000 0.152 0.000 0.818 268 A HN 0.221 nan 8.150 nan 0.000 0.443 269 I N -0.524 120.195 120.570 0.248 0.000 2.252 269 I HA -0.195 3.968 4.170 -0.011 0.000 0.245 269 I C 2.497 178.809 176.117 0.325 0.000 1.102 269 I CA 1.154 62.660 61.300 0.344 0.000 1.385 269 I CB -0.349 37.727 38.000 0.128 0.000 1.064 269 I HN 0.301 nan 8.210 nan 0.000 0.414 270 E N 0.647 120.984 120.200 0.229 0.000 2.058 270 E HA -0.295 4.048 4.350 -0.011 0.000 0.194 270 E C 1.975 178.713 176.600 0.230 0.000 0.997 270 E CA 1.418 57.947 56.400 0.215 0.000 0.801 270 E CB -0.318 29.480 29.700 0.165 0.000 0.746 270 E HN 0.548 nan 8.360 nan 0.000 0.450 271 E N 0.650 120.975 120.200 0.209 0.000 2.077 271 E HA -0.133 4.210 4.350 -0.011 0.000 0.193 271 E C 2.089 178.831 176.600 0.236 0.000 0.989 271 E CA 1.315 57.844 56.400 0.216 0.000 0.800 271 E CB 0.122 29.928 29.700 0.177 0.000 0.746 271 E HN 0.008 nan 8.360 nan 0.000 0.452 272 S N -0.337 115.506 115.700 0.239 0.000 2.370 272 S HA -0.168 4.295 4.470 -0.011 0.000 0.226 272 S C 1.661 176.252 174.600 -0.016 0.000 1.033 272 S CA 1.256 59.562 58.200 0.177 0.000 1.011 272 S CB -0.451 62.971 63.200 0.371 0.000 0.852 272 S HN 0.392 nan 8.310 nan 0.000 0.457 273 Y N -0.105 120.169 120.300 -0.044 0.000 2.242 273 Y HA -0.148 4.396 4.550 -0.010 0.000 0.291 273 Y C 2.365 178.250 175.900 -0.025 0.000 1.137 273 Y CA 1.465 59.503 58.100 -0.103 0.000 1.181 273 Y CB -0.467 37.939 38.460 -0.090 0.000 0.989 273 Y HN 0.317 nan 8.280 nan 0.000 0.527 274 Y N 1.270 121.607 120.300 0.061 0.000 2.128 274 Y HA -0.256 4.286 4.550 -0.012 0.000 0.284 274 Y C 2.054 177.909 175.900 -0.076 0.000 1.154 274 Y CA 1.604 59.696 58.100 -0.013 0.000 1.149 274 Y CB -0.272 38.185 38.460 -0.005 0.000 0.976 274 Y HN -0.154 nan 8.280 nan 0.000 0.505 275 K N 0.469 120.760 120.400 -0.182 0.000 2.211 275 K HA -0.081 4.232 4.320 -0.011 0.000 0.203 275 K C 2.202 178.629 176.600 -0.287 0.000 1.050 275 K CA 0.987 57.106 56.287 -0.281 0.000 0.945 275 K CB -0.634 31.817 32.500 -0.083 0.000 0.732 275 K HN 0.445 nan 8.250 nan 0.000 0.451 276 L N 0.687 121.739 121.223 -0.285 0.000 2.127 276 L HA -0.268 4.066 4.340 -0.011 0.000 0.211 276 L C 1.312 177.984 176.870 -0.330 0.000 1.089 276 L CA 1.141 55.768 54.840 -0.356 0.000 0.757 276 L CB -0.382 41.392 42.059 -0.475 0.000 0.899 276 L HN 0.336 nan 8.230 nan 0.000 0.434 277 D N -0.508 119.712 120.400 -0.300 0.000 4.134 277 D HA -0.341 4.293 4.640 -0.011 0.000 0.141 277 D C 1.021 177.219 176.300 -0.170 0.000 0.779 277 D CA 1.860 55.714 54.000 -0.243 0.000 1.126 277 D CB -0.546 40.112 40.800 -0.236 0.000 0.523 277 D HN 0.101 nan 8.370 nan 0.000 0.513 278 K N 1.206 121.514 120.400 -0.153 0.000 2.758 278 K HA 0.208 4.521 4.320 -0.011 0.000 0.208 278 K C -0.178 176.348 176.600 -0.124 0.000 1.091 278 K CA -0.175 56.049 56.287 -0.104 0.000 1.059 278 K CB 0.289 32.750 32.500 -0.065 0.000 0.801 278 K HN 0.159 nan 8.250 nan 0.000 0.470 279 R N 0.676 121.043 120.500 -0.221 0.000 2.438 279 R HA 0.235 4.568 4.340 -0.011 0.000 0.287 279 R C -0.299 175.909 176.300 -0.153 0.000 1.077 279 R CA -0.042 55.888 56.100 -0.284 0.000 1.034 279 R CB 0.582 30.467 30.300 -0.691 0.000 0.993 279 R HN 0.040 nan 8.270 nan 0.000 0.459 280 I N 6.172 126.750 120.570 0.012 0.000 2.328 280 I HA 0.241 4.404 4.170 -0.011 0.000 0.287 280 I C -1.981 174.296 176.117 0.268 0.000 1.012 280 I CA -2.169 59.192 61.300 0.101 0.000 1.195 280 I CB 1.550 39.613 38.000 0.104 0.000 1.350 280 I HN 0.388 nan 8.210 nan 0.000 0.464 281 P HA 0.245 nan 4.420 nan 0.000 0.284 281 P C -0.286 177.159 177.300 0.240 0.000 1.253 281 P CA -0.499 62.817 63.100 0.360 0.000 0.800 281 P CB 1.680 33.626 31.700 0.410 0.000 0.961 282 K N 0.872 121.377 120.400 0.175 0.000 2.354 282 K HA 0.326 4.639 4.320 -0.011 0.000 0.194 282 K C 0.659 177.376 176.600 0.195 0.000 1.045 282 K CA 0.225 56.611 56.287 0.165 0.000 1.026 282 K CB 0.555 33.119 32.500 0.107 0.000 0.866 282 K HN 0.548 nan 8.250 nan 0.000 0.530 283 A N 1.084 123.996 122.820 0.154 0.000 2.374 283 A HA 0.699 5.012 4.320 -0.011 0.000 0.317 283 A C -1.332 176.328 177.584 0.128 0.000 1.094 283 A CA -0.668 51.436 52.037 0.112 0.000 0.765 283 A CB 1.008 20.038 19.000 0.050 0.000 1.268 283 A HN 0.206 nan 8.150 nan 0.000 0.438 284 I N 1.350 121.912 120.570 -0.012 0.000 2.722 284 I HA 0.523 4.686 4.170 -0.011 0.000 0.295 284 I C -1.635 174.265 176.117 -0.361 0.000 1.161 284 I CA -0.446 60.737 61.300 -0.195 0.000 1.032 284 I CB 1.819 39.749 38.000 -0.117 0.000 1.244 284 I HN 0.778 nan 8.210 nan 0.000 0.421 285 H N 5.807 124.734 119.070 -0.240 0.000 2.679 285 H HA 0.410 4.959 4.556 -0.011 0.000 0.360 285 H C -1.117 174.116 175.328 -0.160 0.000 1.105 285 H CA -0.609 55.350 56.048 -0.149 0.000 1.196 285 H CB 2.733 32.425 29.762 -0.117 0.000 1.636 285 H HN 0.287 nan 8.280 nan 0.000 0.531 286 V N 3.722 123.633 119.914 -0.006 0.000 2.465 286 V HA 0.156 4.269 4.120 -0.011 0.000 0.279 286 V C 0.096 176.198 176.094 0.013 0.000 1.045 286 V CA -0.547 61.747 62.300 -0.010 0.000 0.938 286 V CB 1.543 33.362 31.823 -0.006 0.000 0.986 286 V HN 0.418 nan 8.190 nan 0.000 0.467 287 V N 4.429 124.344 119.914 0.001 0.000 2.378 287 V HA 0.733 4.847 4.120 -0.011 0.000 0.288 287 V C 0.233 176.321 176.094 -0.010 0.000 1.016 287 V CA -0.575 61.724 62.300 -0.002 0.000 0.840 287 V CB 1.533 33.352 31.823 -0.007 0.000 0.994 287 V HN 0.950 nan 8.190 nan 0.000 0.431 288 A N 4.852 127.664 122.820 -0.014 0.000 2.287 288 A HA 0.791 5.105 4.320 -0.011 0.000 0.317 288 A C -0.559 177.009 177.584 -0.026 0.000 1.220 288 A CA -0.516 51.507 52.037 -0.023 0.000 0.835 288 A CB 1.257 20.243 19.000 -0.023 0.000 1.180 288 A HN 0.660 nan 8.150 nan 0.000 0.500 289 V N 3.834 123.728 119.914 -0.033 0.000 2.348 289 V HA 0.329 4.443 4.120 -0.011 0.000 0.270 289 V C 1.063 177.135 176.094 -0.037 0.000 1.037 289 V CA 0.011 62.292 62.300 -0.032 0.000 0.872 289 V CB 0.726 32.530 31.823 -0.032 0.000 1.002 289 V HN 1.064 nan 8.190 nan 0.000 0.464 290 T N 1.298 115.834 114.554 -0.030 0.000 2.766 290 T HA 0.149 4.492 4.350 -0.011 0.000 0.295 290 T C 1.276 175.958 174.700 -0.030 0.000 1.024 290 T CA 0.130 62.212 62.100 -0.030 0.000 1.018 290 T CB 0.767 69.621 68.868 -0.023 0.000 1.002 290 T HN 0.830 nan 8.240 nan 0.000 0.532 291 E N 0.680 120.863 120.200 -0.029 0.000 2.153 291 E HA -0.215 4.128 4.350 -0.011 0.000 0.194 291 E C 1.045 177.632 176.600 -0.022 0.000 0.988 291 E CA 1.458 57.841 56.400 -0.027 0.000 0.811 291 E CB -0.403 29.282 29.700 -0.025 0.000 0.746 291 E HN 0.832 nan 8.360 nan 0.000 0.466 292 D N 1.551 121.940 120.400 -0.019 0.000 2.324 292 D HA -0.061 4.572 4.640 -0.011 0.000 0.235 292 D C 0.810 177.100 176.300 -0.016 0.000 1.095 292 D CA -0.004 53.986 54.000 -0.016 0.000 0.871 292 D CB -0.327 40.465 40.800 -0.013 0.000 0.906 292 D HN 0.386 nan 8.370 nan 0.000 0.522 293 L N -0.733 120.479 121.223 -0.019 0.000 3.898 293 L HA -0.211 4.123 4.340 -0.011 0.000 0.407 293 L C 0.061 176.921 176.870 -0.017 0.000 1.207 293 L CA 0.378 55.207 54.840 -0.018 0.000 0.931 293 L CB -1.655 40.395 42.059 -0.016 0.000 2.014 293 L HN 0.163 nan 8.230 nan 0.000 0.858 294 D N 0.187 120.576 120.400 -0.017 0.000 2.478 294 D HA 0.687 5.320 4.640 -0.011 0.000 0.263 294 D C 0.046 176.335 176.300 -0.018 0.000 1.153 294 D CA -0.288 53.702 54.000 -0.016 0.000 1.038 294 D CB 1.241 42.032 40.800 -0.015 0.000 1.120 294 D HN 0.143 nan 8.370 nan 0.000 0.564 295 I N 0.851 121.411 120.570 -0.018 0.000 2.474 295 I HA 0.274 4.438 4.170 -0.011 0.000 0.294 295 I C -0.642 175.465 176.117 -0.016 0.000 1.005 295 I CA -0.960 60.330 61.300 -0.018 0.000 1.113 295 I CB 2.129 40.117 38.000 -0.020 0.000 1.289 295 I HN 0.016 nan 8.210 nan 0.000 0.436 296 V N 4.556 124.461 119.914 -0.014 0.000 2.495 296 V HA 0.617 4.731 4.120 -0.011 0.000 0.298 296 V C -0.181 175.911 176.094 -0.003 0.000 1.031 296 V CA -0.432 61.862 62.300 -0.009 0.000 0.871 296 V CB 1.711 33.529 31.823 -0.009 0.000 0.988 296 V HN 0.875 nan 8.190 nan 0.000 0.432 297 S N 5.054 120.757 115.700 0.006 0.000 2.546 297 S HA 0.895 5.358 4.470 -0.011 0.000 0.274 297 S C -1.129 173.500 174.600 0.049 0.000 1.121 297 S CA -1.076 57.140 58.200 0.026 0.000 0.887 297 S CB 2.837 66.050 63.200 0.021 0.000 1.094 297 S HN 0.550 nan 8.310 nan 0.000 0.474 298 R N 0.512 121.051 120.500 0.064 0.000 2.548 298 R HA 0.747 5.080 4.340 -0.011 0.000 0.280 298 R C -0.288 175.999 176.300 -0.022 0.000 1.061 298 R CA -0.340 55.780 56.100 0.033 0.000 0.915 298 R CB 1.708 32.005 30.300 -0.004 0.000 1.210 298 R HN 1.094 nan 8.270 nan 0.000 0.442 299 G N 0.773 109.483 108.800 -0.149 0.000 2.733 299 G HA2 0.744 4.697 3.960 -0.011 0.000 0.288 299 G HA3 0.744 4.697 3.960 -0.011 0.000 0.288 299 G C -1.415 173.220 174.900 -0.441 0.000 1.373 299 G CA -0.605 44.131 45.100 -0.606 0.000 0.895 299 G HN 0.386 nan 8.290 nan 0.000 0.479 300 R N -0.754 119.473 120.500 -0.455 0.000 2.698 300 R HA 0.634 4.968 4.340 -0.011 0.000 0.275 300 R C -1.469 174.625 176.300 -0.344 0.000 1.001 300 R CA -0.496 55.370 56.100 -0.390 0.000 0.896 300 R CB 2.057 32.073 30.300 -0.472 0.000 1.218 300 R HN 0.492 nan 8.270 nan 0.000 0.462 301 T N 4.138 118.495 114.554 -0.329 0.000 2.791 301 T HA 0.418 4.761 4.350 -0.011 0.000 0.288 301 T C -0.852 173.686 174.700 -0.270 0.000 0.999 301 T CA -0.240 61.752 62.100 -0.180 0.000 0.952 301 T CB 0.162 68.974 68.868 -0.094 0.000 0.938 301 T HN 0.262 nan 8.240 nan 0.000 0.444 302 F N 3.552 123.418 119.950 -0.140 0.000 2.375 302 F HA 0.338 4.860 4.527 -0.008 0.000 0.333 302 F C -1.174 174.487 175.800 -0.232 0.000 1.104 302 F CA -2.230 55.602 58.000 -0.280 0.000 1.149 302 F CB 0.863 39.559 39.000 -0.507 0.000 1.190 302 F HN 0.402 nan 8.300 nan 0.000 0.533 303 P HA -0.128 nan 4.420 nan 0.000 0.221 303 P C -0.569 176.797 177.300 0.110 0.000 1.145 303 P CA 1.418 64.548 63.100 0.050 0.000 0.795 303 P CB -0.149 31.624 31.700 0.122 0.000 0.775 304 H N -2.508 116.682 119.070 0.201 0.000 2.622 304 H HA 0.555 5.105 4.556 -0.009 0.000 0.363 304 H C 0.278 175.682 175.328 0.127 0.000 1.151 304 H CA -1.371 54.759 56.048 0.136 0.000 1.184 304 H CB 0.907 30.726 29.762 0.095 0.000 1.643 304 H HN -0.141 nan 8.280 nan 0.000 0.531 305 G N 1.741 110.680 108.800 0.231 0.000 2.368 305 G HA2 0.151 4.104 3.960 -0.011 0.000 0.233 305 G HA3 0.151 4.104 3.960 -0.011 0.000 0.233 305 G C 0.166 175.174 174.900 0.180 0.000 1.267 305 G CA -0.487 44.722 45.100 0.182 0.000 0.873 305 G HN 0.642 nan 8.290 nan 0.000 0.539 306 I N 2.443 123.099 120.570 0.144 0.000 2.291 306 I HA 0.103 4.266 4.170 -0.011 0.000 0.292 306 I C 1.115 177.333 176.117 0.168 0.000 1.064 306 I CA -0.464 60.895 61.300 0.098 0.000 1.269 306 I CB 0.533 38.645 38.000 0.187 0.000 1.418 306 I HN 0.551 nan 8.210 nan 0.000 0.485 307 S N 5.176 120.923 115.700 0.078 0.000 2.587 307 S HA 0.050 4.514 4.470 -0.011 0.000 0.260 307 S C 1.075 175.646 174.600 -0.048 0.000 1.353 307 S CA -0.534 57.690 58.200 0.040 0.000 0.995 307 S CB 1.289 64.468 63.200 -0.034 0.000 0.912 307 S HN 0.737 nan 8.310 nan 0.000 0.568 308 K N 0.487 120.708 120.400 -0.299 0.000 2.211 308 K HA -0.099 4.214 4.320 -0.011 0.000 0.203 308 K C 1.942 178.391 176.600 -0.252 0.000 1.050 308 K CA 1.217 57.074 56.287 -0.716 0.000 0.945 308 K CB -0.143 31.824 32.500 -0.888 0.000 0.732 308 K HN 0.736 nan 8.250 nan 0.000 0.451 309 E N -0.264 119.816 120.200 -0.200 0.000 2.017 309 E HA -0.150 4.193 4.350 -0.011 0.000 0.193 309 E C 1.895 178.479 176.600 -0.027 0.000 0.997 309 E CA 1.789 58.099 56.400 -0.149 0.000 0.804 309 E CB -0.177 29.428 29.700 -0.158 0.000 0.757 309 E HN 0.282 nan 8.360 nan 0.000 0.448 310 T N 1.145 115.674 114.554 -0.041 0.000 2.760 310 T HA -0.243 4.100 4.350 -0.011 0.000 0.269 310 T C 1.869 176.599 174.700 0.050 0.000 1.047 310 T CA 1.390 63.464 62.100 -0.043 0.000 1.139 310 T CB -0.239 68.531 68.868 -0.163 0.000 0.855 310 T HN 0.272 nan 8.240 nan 0.000 0.471 311 A N -0.203 122.696 122.820 0.132 0.000 1.897 311 A HA 0.014 4.328 4.320 -0.011 0.000 0.215 311 A C 1.982 179.727 177.584 0.269 0.000 1.181 311 A CA 1.035 53.254 52.037 0.303 0.000 0.620 311 A CB -0.848 18.418 19.000 0.443 0.000 0.821 311 A HN 0.572 nan 8.150 nan 0.000 0.443 312 Y N 0.345 120.662 120.300 0.028 0.000 2.070 312 Y HA -0.247 4.298 4.550 -0.007 0.000 0.279 312 Y C 3.226 179.191 175.900 0.108 0.000 1.134 312 Y CA 1.974 60.080 58.100 0.011 0.000 1.113 312 Y CB -0.393 37.923 38.460 -0.241 0.000 0.981 312 Y HN 0.438 nan 8.280 nan 0.000 0.487 313 S N 0.161 116.003 115.700 0.237 0.000 2.404 313 S HA -0.370 4.093 4.470 -0.011 0.000 0.230 313 S C 2.056 176.771 174.600 0.191 0.000 1.046 313 S CA 2.045 60.354 58.200 0.181 0.000 1.135 313 S CB -0.644 62.633 63.200 0.128 0.000 1.056 313 S HN 0.491 nan 8.310 nan 0.000 0.426 314 E N 1.206 121.532 120.200 0.211 0.000 2.086 314 E HA -0.147 4.196 4.350 -0.011 0.000 0.200 314 E C 2.367 179.076 176.600 0.181 0.000 1.012 314 E CA 2.090 58.636 56.400 0.243 0.000 0.812 314 E CB -0.751 29.179 29.700 0.384 0.000 0.743 314 E HN 0.781 nan 8.360 nan 0.000 0.453 315 S N -0.954 114.855 115.700 0.181 0.000 2.382 315 S HA -0.149 4.315 4.470 -0.011 0.000 0.228 315 S C 2.158 176.829 174.600 0.118 0.000 1.027 315 S CA 1.330 59.610 58.200 0.133 0.000 0.991 315 S CB -0.698 62.588 63.200 0.143 0.000 0.823 315 S HN 0.129 nan 8.310 nan 0.000 0.469 316 V N 2.178 122.189 119.914 0.161 0.000 2.358 316 V HA -0.137 3.976 4.120 -0.011 0.000 0.246 316 V C 2.682 178.830 176.094 0.090 0.000 1.047 316 V CA 2.016 64.395 62.300 0.131 0.000 1.035 316 V CB -0.806 31.125 31.823 0.181 0.000 0.658 316 V HN 0.451 nan 8.190 nan 0.000 0.452 317 K N -0.035 120.424 120.400 0.098 0.000 2.063 317 K HA -0.156 4.157 4.320 -0.011 0.000 0.208 317 K C 2.062 178.689 176.600 0.046 0.000 1.048 317 K CA 1.547 57.877 56.287 0.072 0.000 0.928 317 K CB -0.332 32.220 32.500 0.086 0.000 0.713 317 K HN 0.367 nan 8.250 nan 0.000 0.442 318 L N 0.242 121.491 121.223 0.044 0.000 2.072 318 L HA -0.143 4.191 4.340 -0.011 0.000 0.205 318 L C 2.325 179.202 176.870 0.012 0.000 1.079 318 L CA 0.390 55.239 54.840 0.015 0.000 0.752 318 L CB -0.401 41.657 42.059 -0.002 0.000 0.906 318 L HN 0.159 nan 8.230 nan 0.000 0.436 319 L N -0.212 121.023 121.223 0.019 0.000 2.131 319 L HA -0.228 4.106 4.340 -0.011 0.000 0.210 319 L C 2.490 179.366 176.870 0.010 0.000 1.092 319 L CA 1.732 56.578 54.840 0.010 0.000 0.759 319 L CB -0.544 41.518 42.059 0.006 0.000 0.903 319 L HN 0.249 nan 8.230 nan 0.000 0.435 320 Q N -0.623 119.188 119.800 0.020 0.000 2.050 320 Q HA -0.251 4.082 4.340 -0.011 0.000 0.202 320 Q C 2.269 178.276 176.000 0.011 0.000 0.980 320 Q CA 1.999 57.813 55.803 0.018 0.000 0.840 320 Q CB -0.077 28.678 28.738 0.028 0.000 0.898 320 Q HN 0.473 nan 8.270 nan 0.000 0.424 321 K N 0.425 120.831 120.400 0.010 0.000 2.044 321 K HA -0.176 4.138 4.320 -0.011 0.000 0.210 321 K C 1.942 178.543 176.600 0.001 0.000 1.049 321 K CA 1.424 57.713 56.287 0.004 0.000 0.927 321 K CB -0.168 32.331 32.500 -0.001 0.000 0.713 321 K HN 0.170 nan 8.250 nan 0.000 0.443 322 I N 0.522 121.092 120.570 0.000 0.000 2.163 322 I HA -0.299 3.864 4.170 -0.011 0.000 0.243 322 I C 1.824 177.939 176.117 -0.003 0.000 1.085 322 I CA 0.855 62.154 61.300 -0.002 0.000 1.347 322 I CB -0.215 37.783 38.000 -0.003 0.000 1.044 322 I HN 0.113 nan 8.210 nan 0.000 0.408 323 L N 0.303 121.525 121.223 -0.002 0.000 2.191 323 L HA -0.178 4.156 4.340 -0.011 0.000 0.212 323 L C 2.314 179.184 176.870 -0.001 0.000 1.103 323 L CA 1.713 56.551 54.840 -0.003 0.000 0.769 323 L CB -0.950 41.109 42.059 -0.001 0.000 0.908 323 L HN 0.296 nan 8.230 nan 0.000 0.438 324 E N -1.094 119.107 120.200 0.000 0.000 2.102 324 E HA -0.047 4.296 4.350 -0.011 0.000 0.190 324 E C 1.188 177.788 176.600 -0.001 0.000 0.971 324 E CA 0.335 56.736 56.400 0.001 0.000 0.821 324 E CB 0.209 29.911 29.700 0.003 0.000 0.777 324 E HN 0.358 nan 8.360 nan 0.000 0.460 325 E N 0.777 120.976 120.200 -0.002 0.000 2.444 325 E HA 0.084 4.428 4.350 -0.011 0.000 0.191 325 E C -0.521 176.076 176.600 -0.004 0.000 1.041 325 E CA 0.182 56.580 56.400 -0.003 0.000 0.883 325 E CB 0.504 30.202 29.700 -0.003 0.000 1.024 325 E HN 0.133 nan 8.360 nan 0.000 0.470 326 D N 0.622 121.019 120.400 -0.005 0.000 2.927 326 D HA -0.001 4.632 4.640 -0.011 0.000 0.219 326 D C 0.254 176.550 176.300 -0.007 0.000 1.248 326 D CA -0.050 53.947 54.000 -0.006 0.000 0.861 326 D CB 1.632 42.428 40.800 -0.008 0.000 1.677 326 D HN -0.122 nan 8.370 nan 0.000 0.511 327 E N 3.020 123.216 120.200 -0.007 0.000 2.476 327 E HA 0.070 4.413 4.350 -0.011 0.000 0.199 327 E C 0.038 176.633 176.600 -0.009 0.000 1.021 327 E CA 0.004 56.400 56.400 -0.007 0.000 0.907 327 E CB 0.415 30.112 29.700 -0.006 0.000 0.974 327 E HN 0.329 nan 8.360 nan 0.000 0.489 328 R N 1.303 121.796 120.500 -0.011 0.000 2.582 328 R HA 0.269 4.603 4.340 -0.011 0.000 0.271 328 R C 0.114 176.404 176.300 -0.017 0.000 1.078 328 R CA -0.256 55.835 56.100 -0.014 0.000 1.127 328 R CB 0.810 31.101 30.300 -0.015 0.000 1.038 328 R HN -0.060 nan 8.270 nan 0.000 0.500 329 K N 1.478 121.867 120.400 -0.019 0.000 2.295 329 K HA 0.148 4.462 4.320 -0.011 0.000 0.270 329 K C -0.088 176.493 176.600 -0.032 0.000 1.011 329 K CA 0.110 56.382 56.287 -0.024 0.000 0.953 329 K CB 0.543 33.028 32.500 -0.024 0.000 0.956 329 K HN 0.351 nan 8.250 nan 0.000 0.477 330 I N 2.423 122.968 120.570 -0.041 0.000 2.353 330 I HA 0.187 4.350 4.170 -0.011 0.000 0.293 330 I C 1.398 177.469 176.117 -0.077 0.000 0.992 330 I CA -0.152 61.115 61.300 -0.054 0.000 1.268 330 I CB 1.493 39.461 38.000 -0.055 0.000 1.387 330 I HN 0.665 nan 8.210 nan 0.000 0.478 331 R N 5.265 125.717 120.500 -0.080 0.000 2.121 331 R HA 0.306 4.639 4.340 -0.011 0.000 0.206 331 R C 0.195 176.416 176.300 -0.132 0.000 1.094 331 R CA 0.259 56.301 56.100 -0.097 0.000 1.055 331 R CB 0.587 30.847 30.300 -0.066 0.000 0.964 331 R HN 0.564 nan 8.270 nan 0.000 0.473 332 R N -0.072 120.365 120.500 -0.105 0.000 2.854 332 R HA 0.484 4.817 4.340 -0.011 0.000 0.271 332 R C -1.419 174.829 176.300 -0.087 0.000 0.994 332 R CA -0.926 55.109 56.100 -0.108 0.000 0.945 332 R CB 2.088 32.350 30.300 -0.064 0.000 1.194 332 R HN 0.022 nan 8.270 nan 0.000 0.476 333 I N -0.097 120.429 120.570 -0.074 0.000 2.692 333 I HA 0.659 4.822 4.170 -0.011 0.000 0.293 333 I C -0.962 175.157 176.117 0.004 0.000 1.200 333 I CA 0.021 61.298 61.300 -0.039 0.000 1.036 333 I CB 2.377 40.346 38.000 -0.051 0.000 1.258 333 I HN 0.804 nan 8.210 nan 0.000 0.421 334 G N 5.142 113.950 108.800 0.012 0.000 2.619 334 G HA2 0.690 4.644 3.960 -0.011 0.000 0.305 334 G HA3 0.690 4.644 3.960 -0.011 0.000 0.305 334 G C -1.777 173.136 174.900 0.022 0.000 1.330 334 G CA -0.092 45.030 45.100 0.038 0.000 0.789 334 G HN 1.083 nan 8.290 nan 0.000 0.487 335 V N -2.584 117.349 119.914 0.032 0.000 3.040 335 V HA 0.906 5.019 4.120 -0.011 0.000 0.312 335 V C -0.782 175.265 176.094 -0.079 0.000 1.115 335 V CA -1.350 60.911 62.300 -0.065 0.000 0.998 335 V CB 1.975 33.744 31.823 -0.092 0.000 1.042 335 V HN 0.871 nan 8.190 nan 0.000 0.433 336 R N 1.513 121.879 120.500 -0.223 0.000 2.575 336 R HA 0.680 5.013 4.340 -0.011 0.000 0.293 336 R C -1.954 174.141 176.300 -0.342 0.000 0.983 336 R CA -0.337 55.686 56.100 -0.128 0.000 0.887 336 R CB 2.363 32.639 30.300 -0.040 0.000 1.184 336 R HN 0.689 nan 8.270 nan 0.000 0.445 337 F N 1.106 121.131 119.950 0.125 0.000 2.443 337 F HA 0.509 5.030 4.527 -0.010 0.000 0.335 337 F C 0.784 176.605 175.800 0.036 0.000 1.104 337 F CA -0.236 57.837 58.000 0.122 0.000 1.013 337 F CB 2.037 41.111 39.000 0.123 0.000 1.136 337 F HN 0.570 nan 8.300 nan 0.000 0.470 338 S N 0.423 116.120 115.700 -0.006 0.000 2.819 338 S HA 0.588 5.051 4.470 -0.011 0.000 0.299 338 S C -1.062 173.207 174.600 -0.551 0.000 1.192 338 S CA -1.340 56.555 58.200 -0.508 0.000 0.847 338 S CB 1.451 64.497 63.200 -0.257 0.000 1.224 338 S HN 0.599 nan 8.310 nan 0.000 0.537 339 K N 0.424 120.472 120.400 -0.587 0.000 3.653 339 K HA -0.137 4.176 4.320 -0.011 0.000 0.275 339 K C -1.310 175.169 176.600 -0.201 0.000 0.962 339 K CA 0.361 56.470 56.287 -0.296 0.000 0.773 339 K CB -2.024 30.415 32.500 -0.101 0.000 1.463 339 K HN 0.424 nan 8.250 nan 0.000 0.450 340 F N 1.396 121.385 119.950 0.064 0.000 2.456 340 F HA 0.257 4.778 4.527 -0.011 0.000 0.358 340 F C 1.661 177.494 175.800 0.055 0.000 1.095 340 F CA -0.987 57.046 58.000 0.054 0.000 1.216 340 F CB 0.158 39.179 39.000 0.036 0.000 1.125 340 F HN 0.029 nan 8.300 nan 0.000 0.549 352 T N 0.000 114.638 114.554 0.140 0.000 3.816 352 T HA 0.000 4.343 4.350 -0.011 0.000 0.228 352 T CA 0.000 62.169 62.100 0.115 0.000 1.349 352 T CB 0.000 68.930 68.868 0.104 0.000 0.612 352 T HN 0.000 nan 8.240 nan 0.000 0.658