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 2gn8_1_B DATA FIRST_RESID 5 DATA SEQUENCE QNMLDNQTIL ITGGTGSFGK CFVRKVLDTT NAKKIIVYSR DELKQSEMAM DATA SEQUENCE EFNDPRMRFF IGDVRDLERL NYALEGVDIC IHAAALKHVP IAEYNPLECI DATA SEQUENCE KTNIMGASNV INACLKNAIS QVIALSTDKA ANPINLYGAT KLCSDKLFVS DATA SEQUENCE ANNFKGSSQT QFSVVRYGNV VGSRGSVVPF FKKLVQNKAS EIPITDIRMT DATA SEQUENCE RFWITLDEGV SFVLKSLKRM HGGEIFVPKI PSMKMTDLAK ALAPNTPTKI DATA SEQUENCE IGIRPGEKLH EVMIPKDESH LALEFEDFFI IQPTISFQTP KDYTLTKLHE DATA SEQUENCE KGQKVAPDFE YSSHNNNQWL EPDDLLKLL 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 5 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 5 Q CB 0.000 28.720 28.738 -0.031 0.000 1.108 6 N N -1.061 117.619 118.700 -0.033 0.000 3.587 6 N HA 0.316 5.053 4.740 -0.005 0.000 0.339 6 N C -0.007 175.481 175.510 -0.037 0.000 1.636 6 N CA 0.047 53.075 53.050 -0.036 0.000 0.788 6 N CB 0.947 39.406 38.487 -0.046 0.000 2.205 6 N HN 0.114 nan 8.380 nan 0.000 0.600 7 M N 1.006 120.580 119.600 -0.044 0.000 2.331 7 M HA -0.083 4.394 4.480 -0.005 0.000 0.260 7 M C 0.601 176.879 176.300 -0.038 0.000 1.072 7 M CA 1.415 56.689 55.300 -0.043 0.000 1.065 7 M CB 0.028 32.595 32.600 -0.055 0.000 1.392 7 M HN 0.422 nan 8.290 nan 0.000 0.427 8 L N -0.338 120.861 121.223 -0.039 0.000 2.509 8 L HA 0.072 4.409 4.340 -0.005 0.000 0.222 8 L C 0.117 176.969 176.870 -0.030 0.000 1.123 8 L CA 0.624 55.444 54.840 -0.033 0.000 0.856 8 L CB -1.146 40.887 42.059 -0.044 0.000 0.985 8 L HN 0.154 nan 8.230 nan 0.000 0.456 9 D N 1.002 121.384 120.400 -0.030 0.000 2.425 9 D HA -0.027 4.610 4.640 -0.005 0.000 0.247 9 D C 1.051 177.339 176.300 -0.020 0.000 1.147 9 D CA 0.332 54.317 54.000 -0.025 0.000 0.879 9 D CB 0.660 41.446 40.800 -0.023 0.000 1.179 9 D HN 0.036 nan 8.370 nan 0.000 0.456 10 N N 0.746 119.436 118.700 -0.017 0.000 2.863 10 N HA -0.211 4.526 4.740 -0.005 0.000 0.245 10 N C -0.717 174.785 175.510 -0.013 0.000 1.001 10 N CA 1.002 54.044 53.050 -0.014 0.000 0.901 10 N CB -0.250 38.230 38.487 -0.013 0.000 1.124 10 N HN 0.382 nan 8.380 nan 0.000 0.582 11 Q N -0.124 119.667 119.800 -0.014 0.000 2.227 11 Q HA 0.354 4.691 4.340 -0.005 0.000 0.245 11 Q C -0.325 175.671 176.000 -0.007 0.000 0.926 11 Q CA 0.057 55.853 55.803 -0.012 0.000 0.895 11 Q CB 1.236 29.967 28.738 -0.012 0.000 1.230 11 Q HN 0.209 nan 8.270 nan 0.000 0.450 12 T N 2.599 117.150 114.554 -0.005 0.000 2.749 12 T HA 0.575 4.922 4.350 -0.005 0.000 0.287 12 T C 0.167 174.872 174.700 0.009 0.000 0.970 12 T CA -0.329 61.771 62.100 0.001 0.000 0.980 12 T CB 0.260 69.127 68.868 -0.002 0.000 0.924 12 T HN 0.296 nan 8.240 nan 0.000 0.456 13 I N 3.762 124.346 120.570 0.024 0.000 2.474 13 I HA 0.557 4.724 4.170 -0.005 0.000 0.294 13 I C -0.645 175.503 176.117 0.051 0.000 1.005 13 I CA -1.004 60.325 61.300 0.050 0.000 1.113 13 I CB 2.032 40.095 38.000 0.105 0.000 1.289 13 I HN 0.350 nan 8.210 nan 0.000 0.436 14 L N 7.193 128.441 121.223 0.041 0.000 2.362 14 L HA 0.666 5.003 4.340 -0.005 0.000 0.275 14 L C -1.340 175.554 176.870 0.040 0.000 0.998 14 L CA -0.578 54.288 54.840 0.044 0.000 0.820 14 L CB 2.101 44.169 42.059 0.015 0.000 1.270 14 L HN 0.627 nan 8.230 nan 0.000 0.415 15 I N 4.461 125.070 120.570 0.065 0.000 2.410 15 I HA 0.381 4.548 4.170 -0.005 0.000 0.286 15 I C 0.030 176.217 176.117 0.116 0.000 1.009 15 I CA -0.177 61.151 61.300 0.048 0.000 1.111 15 I CB 1.876 39.894 38.000 0.030 0.000 1.262 15 I HN 0.780 nan 8.210 nan 0.000 0.443 16 T N 2.636 117.265 114.554 0.126 0.000 2.913 16 T HA 0.454 4.801 4.350 -0.005 0.000 0.297 16 T C 1.020 175.809 174.700 0.148 0.000 1.029 16 T CA 0.255 62.490 62.100 0.225 0.000 1.104 16 T CB 1.306 70.345 68.868 0.286 0.000 0.964 16 T HN 1.316 nan 8.240 nan 0.000 0.532 17 G N 1.459 110.366 108.800 0.178 0.000 2.198 17 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.260 17 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.260 17 G C 1.007 175.982 174.900 0.126 0.000 1.025 17 G CA 0.233 45.404 45.100 0.118 0.000 0.769 17 G HN 1.460 nan 8.290 nan 0.000 0.507 18 G N -0.297 108.585 108.800 0.137 0.000 2.498 18 G HA2 0.081 4.038 3.960 -0.005 0.000 0.219 18 G HA3 0.081 4.038 3.960 -0.005 0.000 0.219 18 G C 1.665 176.628 174.900 0.106 0.000 1.119 18 G CA 1.951 47.121 45.100 0.116 0.000 0.766 18 G HN 1.400 nan 8.290 nan 0.000 0.552 19 T N -1.836 112.791 114.554 0.121 0.000 3.100 19 T HA 0.372 4.719 4.350 -0.005 0.000 0.253 19 T C 1.445 176.212 174.700 0.112 0.000 1.118 19 T CA 0.324 62.493 62.100 0.114 0.000 1.058 19 T CB 0.441 69.373 68.868 0.108 0.000 0.953 19 T HN 0.233 nan 8.240 nan 0.000 0.515 20 G N 1.414 110.289 108.800 0.124 0.000 2.588 20 G HA2 0.353 4.310 3.960 -0.005 0.000 0.278 20 G HA3 0.353 4.310 3.960 -0.005 0.000 0.278 20 G C 1.221 176.215 174.900 0.156 0.000 1.307 20 G CA 0.041 45.221 45.100 0.133 0.000 1.016 20 G HN 0.329 nan 8.290 nan 0.000 0.503 21 S N -0.839 114.960 115.700 0.166 0.000 2.356 21 S HA -0.177 4.290 4.470 -0.005 0.000 0.223 21 S C 2.133 176.855 174.600 0.203 0.000 1.032 21 S CA 1.813 60.116 58.200 0.172 0.000 1.005 21 S CB -0.587 62.714 63.200 0.168 0.000 0.867 21 S HN 0.563 nan 8.310 nan 0.000 0.449 22 F N 3.109 123.131 119.950 0.120 0.000 2.134 22 F HA 0.146 4.669 4.527 -0.005 0.000 0.299 22 F C 2.423 178.319 175.800 0.162 0.000 1.097 22 F CA 1.243 59.329 58.000 0.145 0.000 1.264 22 F CB -1.006 38.066 39.000 0.122 0.000 1.001 22 F HN 0.301 nan 8.300 nan 0.000 0.479 23 G N 0.549 109.510 108.800 0.268 0.000 2.491 23 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.218 23 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.218 23 G C 1.752 176.705 174.900 0.088 0.000 1.180 23 G CA 1.088 46.294 45.100 0.175 0.000 0.774 23 G HN 0.356 nan 8.290 nan 0.000 0.562 24 K N -0.608 119.852 120.400 0.100 0.000 2.057 24 K HA -0.068 4.249 4.320 -0.005 0.000 0.207 24 K C 2.558 179.275 176.600 0.195 0.000 1.049 24 K CA 1.037 57.416 56.287 0.153 0.000 0.931 24 K CB -0.481 32.165 32.500 0.243 0.000 0.714 24 K HN 0.363 nan 8.250 nan 0.000 0.440 25 C N 0.648 119.992 119.300 0.074 0.000 2.446 25 C HA -0.098 4.359 4.460 -0.005 0.000 0.277 25 C C 2.442 177.389 174.990 -0.072 0.000 1.275 25 C CA 0.319 59.340 59.018 0.004 0.000 1.727 25 C CB -0.992 26.717 27.740 -0.052 0.000 2.010 25 C HN 0.475 nan 8.230 nan 0.000 0.486 26 F N 1.061 120.800 119.950 -0.352 0.000 2.102 26 F HA -0.063 4.461 4.527 -0.005 0.000 0.298 26 F C 2.147 177.871 175.800 -0.126 0.000 1.105 26 F CA 2.192 59.980 58.000 -0.352 0.000 1.239 26 F CB -0.467 38.208 39.000 -0.542 0.000 0.991 26 F HN 0.081 nan 8.300 nan 0.000 0.474 27 V N 0.590 120.551 119.914 0.079 0.000 2.295 27 V HA -0.306 3.811 4.120 -0.005 0.000 0.246 27 V C 2.512 178.648 176.094 0.070 0.000 1.049 27 V CA 2.187 64.504 62.300 0.029 0.000 1.024 27 V CB -0.732 31.044 31.823 -0.079 0.000 0.648 27 V HN 0.227 nan 8.190 nan 0.000 0.447 28 R N 0.937 121.574 120.500 0.228 0.000 2.083 28 R HA -0.188 4.149 4.340 -0.005 0.000 0.237 28 R C 2.194 178.490 176.300 -0.007 0.000 1.137 28 R CA 2.018 58.245 56.100 0.210 0.000 0.951 28 R CB -0.638 29.753 30.300 0.151 0.000 0.851 28 R HN 0.456 nan 8.270 nan 0.000 0.434 29 K N -0.538 119.794 120.400 -0.113 0.000 2.057 29 K HA -0.037 4.280 4.320 -0.005 0.000 0.207 29 K C 1.798 178.260 176.600 -0.229 0.000 1.049 29 K CA 1.675 57.851 56.287 -0.185 0.000 0.931 29 K CB -0.396 31.951 32.500 -0.255 0.000 0.714 29 K HN 0.071 nan 8.250 nan 0.000 0.440 30 V N 1.081 120.790 119.914 -0.341 0.000 2.407 30 V HA -0.210 3.907 4.120 -0.005 0.000 0.248 30 V C 2.270 178.280 176.094 -0.139 0.000 1.055 30 V CA 1.700 63.823 62.300 -0.296 0.000 1.049 30 V CB -0.406 31.201 31.823 -0.361 0.000 0.662 30 V HN 0.285 nan 8.190 nan 0.000 0.455 31 L N -0.344 120.833 121.223 -0.077 0.000 2.056 31 L HA -0.137 4.200 4.340 -0.005 0.000 0.207 31 L C 2.310 179.161 176.870 -0.033 0.000 1.078 31 L CA 1.443 56.270 54.840 -0.022 0.000 0.749 31 L CB -0.626 41.465 42.059 0.052 0.000 0.901 31 L HN 0.328 nan 8.230 nan 0.000 0.433 32 D N -0.830 119.542 120.400 -0.046 0.000 2.123 32 D HA -0.122 4.515 4.640 -0.005 0.000 0.200 32 D C 2.040 178.307 176.300 -0.056 0.000 0.976 32 D CA 1.881 55.852 54.000 -0.049 0.000 0.831 32 D CB -0.093 40.674 40.800 -0.054 0.000 0.974 32 D HN 0.334 nan 8.370 nan 0.000 0.469 33 T N -2.482 112.027 114.554 -0.075 0.000 3.092 33 T HA 0.177 4.524 4.350 -0.005 0.000 0.258 33 T C 0.677 175.334 174.700 -0.072 0.000 1.031 33 T CA -0.040 62.017 62.100 -0.072 0.000 0.925 33 T CB 0.042 68.861 68.868 -0.083 0.000 1.036 33 T HN 0.121 nan 8.240 nan 0.000 0.544 34 T N -0.842 113.668 114.554 -0.072 0.000 2.865 34 T HA 0.521 4.868 4.350 -0.005 0.000 0.294 34 T C -0.599 174.073 174.700 -0.047 0.000 1.119 34 T CA -0.832 61.230 62.100 -0.063 0.000 1.007 34 T CB 1.716 70.536 68.868 -0.079 0.000 1.225 34 T HN -0.076 nan 8.240 nan 0.000 0.515 35 N N 0.462 119.139 118.700 -0.038 0.000 2.546 35 N HA 0.442 5.179 4.740 -0.005 0.000 0.286 35 N C 0.202 175.696 175.510 -0.026 0.000 1.259 35 N CA -0.339 52.694 53.050 -0.028 0.000 0.939 35 N CB -0.244 38.229 38.487 -0.023 0.000 1.243 35 N HN 0.939 nan 8.380 nan 0.000 0.511 36 A N 0.523 123.324 122.820 -0.031 0.000 2.531 36 A HA 0.045 4.362 4.320 -0.005 0.000 0.236 36 A C 1.460 179.033 177.584 -0.017 0.000 1.062 36 A CA -0.046 51.976 52.037 -0.024 0.000 0.760 36 A CB 0.312 19.296 19.000 -0.028 0.000 0.995 36 A HN 0.568 nan 8.150 nan 0.000 0.501 37 K N 0.789 121.181 120.400 -0.013 0.000 2.116 37 K HA -0.009 4.308 4.320 -0.005 0.000 0.203 37 K C 0.587 177.180 176.600 -0.011 0.000 1.052 37 K CA 1.509 57.790 56.287 -0.011 0.000 0.952 37 K CB -0.021 32.473 32.500 -0.009 0.000 0.729 37 K HN 0.672 nan 8.250 nan 0.000 0.446 38 K N 0.375 120.769 120.400 -0.011 0.000 2.557 38 K HA 0.290 4.607 4.320 -0.005 0.000 0.261 38 K C -1.776 174.814 176.600 -0.016 0.000 0.932 38 K CA -0.590 55.688 56.287 -0.016 0.000 0.829 38 K CB 1.402 33.896 32.500 -0.011 0.000 1.358 38 K HN -0.014 nan 8.250 nan 0.000 0.430 39 I N 5.530 126.076 120.570 -0.041 0.000 2.410 39 I HA 0.368 4.535 4.170 -0.005 0.000 0.286 39 I C -0.496 175.558 176.117 -0.104 0.000 1.009 39 I CA -0.871 60.402 61.300 -0.045 0.000 1.111 39 I CB 1.637 39.605 38.000 -0.055 0.000 1.262 39 I HN 0.454 nan 8.210 nan 0.000 0.443 40 I N 6.681 127.228 120.570 -0.040 0.000 2.321 40 I HA 0.329 4.496 4.170 -0.005 0.000 0.291 40 I C -0.235 175.875 176.117 -0.012 0.000 0.998 40 I CA -0.850 60.440 61.300 -0.017 0.000 1.227 40 I CB 1.793 39.888 38.000 0.158 0.000 1.368 40 I HN 0.187 nan 8.210 nan 0.000 0.466 41 V N 7.142 126.971 119.914 -0.142 0.000 2.407 41 V HA 0.190 4.307 4.120 -0.005 0.000 0.278 41 V C -0.840 175.374 176.094 0.199 0.000 1.037 41 V CA -0.484 61.794 62.300 -0.037 0.000 0.900 41 V CB 1.174 32.870 31.823 -0.211 0.000 0.983 41 V HN 0.503 nan 8.190 nan 0.000 0.459 42 Y N 5.450 125.820 120.300 0.116 0.000 2.338 42 Y HA 0.657 5.204 4.550 -0.005 0.000 0.328 42 Y C 0.157 176.137 175.900 0.134 0.000 0.965 42 Y CA -0.071 58.122 58.100 0.155 0.000 1.208 42 Y CB 1.379 39.902 38.460 0.105 0.000 1.132 42 Y HN 0.784 nan 8.280 nan 0.000 0.469 43 S N 4.016 119.673 115.700 -0.072 0.000 2.636 43 S HA 0.503 4.969 4.470 -0.005 0.000 0.268 43 S C -0.149 174.395 174.600 -0.093 0.000 1.159 43 S CA -1.151 57.039 58.200 -0.015 0.000 0.815 43 S CB 1.890 65.140 63.200 0.082 0.000 1.130 43 S HN 0.714 nan 8.310 nan 0.000 0.471 44 R N 0.060 120.541 120.500 -0.032 0.000 2.090 44 R HA 0.198 4.535 4.340 -0.005 0.000 0.219 44 R C -0.258 176.035 176.300 -0.012 0.000 1.100 44 R CA 0.728 56.809 56.100 -0.032 0.000 0.991 44 R CB -0.393 29.905 30.300 -0.003 0.000 0.893 44 R HN 0.678 nan 8.270 nan 0.000 0.443 45 D N 1.850 122.253 120.400 0.004 0.000 2.358 45 D HA -0.052 4.585 4.640 -0.005 0.000 0.258 45 D C 0.897 177.193 176.300 -0.007 0.000 1.223 45 D CA -0.003 53.999 54.000 0.003 0.000 0.886 45 D CB 0.914 41.721 40.800 0.012 0.000 1.120 45 D HN 0.282 nan 8.370 nan 0.000 0.482 46 E N 4.398 124.589 120.200 -0.015 0.000 2.204 46 E HA -0.175 4.172 4.350 -0.005 0.000 0.194 46 E C 1.711 178.285 176.600 -0.044 0.000 0.989 46 E CA 0.183 56.564 56.400 -0.031 0.000 0.824 46 E CB -0.049 29.636 29.700 -0.026 0.000 0.756 46 E HN 0.411 nan 8.360 nan 0.000 0.477 47 L N 1.648 122.854 121.223 -0.028 0.000 1.988 47 L HA -0.133 4.204 4.340 -0.005 0.000 0.207 47 L C 2.090 178.940 176.870 -0.034 0.000 1.071 47 L CA 2.035 56.859 54.840 -0.027 0.000 0.744 47 L CB -0.572 41.481 42.059 -0.011 0.000 0.893 47 L HN 0.101 nan 8.230 nan 0.000 0.433 48 K N -0.579 119.811 120.400 -0.016 0.000 2.152 48 K HA -0.197 4.120 4.320 -0.005 0.000 0.206 48 K C 2.023 178.595 176.600 -0.048 0.000 1.048 48 K CA 1.417 57.701 56.287 -0.005 0.000 0.933 48 K CB -0.046 32.471 32.500 0.028 0.000 0.721 48 K HN 0.546 nan 8.250 nan 0.000 0.447 49 Q N 0.173 119.922 119.800 -0.085 0.000 2.083 49 Q HA -0.113 4.224 4.340 -0.005 0.000 0.198 49 Q C 2.351 178.089 176.000 -0.436 0.000 0.969 49 Q CA 1.723 57.385 55.803 -0.235 0.000 0.838 49 Q CB -0.027 28.628 28.738 -0.139 0.000 0.900 49 Q HN 0.375 nan 8.270 nan 0.000 0.436 50 S N 0.971 116.519 115.700 -0.254 0.000 2.368 50 S HA -0.170 4.297 4.470 -0.005 0.000 0.225 50 S C 1.693 176.183 174.600 -0.184 0.000 1.030 50 S CA 1.125 59.188 58.200 -0.227 0.000 0.999 50 S CB -0.261 62.864 63.200 -0.124 0.000 0.844 50 S HN 0.337 nan 8.310 nan 0.000 0.459 51 E N 0.779 120.910 120.200 -0.116 0.000 2.107 51 E HA -0.022 4.325 4.350 -0.005 0.000 0.191 51 E C 2.080 178.670 176.600 -0.016 0.000 0.982 51 E CA 1.046 57.418 56.400 -0.047 0.000 0.809 51 E CB -0.271 29.424 29.700 -0.009 0.000 0.756 51 E HN 0.616 nan 8.360 nan 0.000 0.459 52 M N 0.866 120.433 119.600 -0.055 0.000 2.175 52 M HA -0.087 4.390 4.480 -0.005 0.000 0.264 52 M C 2.238 178.575 176.300 0.061 0.000 1.063 52 M CA 1.386 56.724 55.300 0.063 0.000 1.119 52 M CB 0.016 32.642 32.600 0.042 0.000 1.377 52 M HN 0.099 nan 8.290 nan 0.000 0.415 53 A N 0.465 123.086 122.820 -0.333 0.000 1.969 53 A HA -0.152 4.165 4.320 -0.005 0.000 0.218 53 A C 2.020 179.622 177.584 0.029 0.000 1.169 53 A CA 1.658 53.543 52.037 -0.253 0.000 0.635 53 A CB -0.597 18.066 19.000 -0.561 0.000 0.810 53 A HN 0.630 nan 8.150 nan 0.000 0.445 54 M N -1.405 118.196 119.600 0.002 0.000 2.236 54 M HA -0.075 4.402 4.480 -0.005 0.000 0.266 54 M C 2.169 178.521 176.300 0.086 0.000 1.070 54 M CA 1.503 56.824 55.300 0.036 0.000 1.137 54 M CB -0.296 32.307 32.600 0.004 0.000 1.378 54 M HN 0.599 nan 8.290 nan 0.000 0.426 55 E N 0.391 120.680 120.200 0.148 0.000 2.072 55 E HA -0.164 4.183 4.350 -0.005 0.000 0.191 55 E C 1.565 178.223 176.600 0.095 0.000 0.985 55 E CA 1.411 57.895 56.400 0.139 0.000 0.801 55 E CB 0.170 30.015 29.700 0.241 0.000 0.750 55 E HN 0.379 nan 8.360 nan 0.000 0.452 56 F N 0.566 120.559 119.950 0.072 0.000 2.374 56 F HA 0.108 4.631 4.527 -0.005 0.000 0.291 56 F C 1.213 177.056 175.800 0.070 0.000 1.084 56 F CA 0.683 58.732 58.000 0.082 0.000 1.413 56 F CB -0.654 38.426 39.000 0.132 0.000 1.099 56 F HN -0.019 nan 8.300 nan 0.000 0.534 57 N N 1.550 120.414 118.700 0.272 0.000 2.702 57 N HA -0.258 4.479 4.740 -0.005 0.000 0.255 57 N C -0.826 174.769 175.510 0.142 0.000 0.983 57 N CA 0.614 53.762 53.050 0.163 0.000 0.768 57 N CB -1.273 37.268 38.487 0.090 0.000 0.918 57 N HN 0.267 nan 8.380 nan 0.000 0.540 58 D N -0.465 120.046 120.400 0.185 0.000 2.303 58 D HA 0.245 4.882 4.640 -0.005 0.000 0.236 58 D C -1.425 174.932 176.300 0.096 0.000 1.068 58 D CA -1.886 52.191 54.000 0.127 0.000 0.830 58 D CB 1.457 42.347 40.800 0.151 0.000 1.109 58 D HN 0.144 nan 8.370 nan 0.000 0.496 59 P HA -0.100 nan 4.420 nan 0.000 0.226 59 P C 0.878 178.192 177.300 0.023 0.000 1.146 59 P CA 0.563 63.688 63.100 0.042 0.000 0.773 59 P CB 0.396 32.114 31.700 0.029 0.000 0.772 60 R N -1.782 118.731 120.500 0.021 0.000 2.299 60 R HA 0.162 4.499 4.340 -0.005 0.000 0.197 60 R C 0.963 177.245 176.300 -0.031 0.000 0.971 60 R CA 0.104 56.203 56.100 -0.001 0.000 1.030 60 R CB -0.124 30.177 30.300 0.002 0.000 0.932 60 R HN 0.206 nan 8.270 nan 0.000 0.477 61 M N 0.694 120.275 119.600 -0.030 0.000 2.274 61 M HA 0.259 4.736 4.480 -0.005 0.000 0.344 61 M C 0.020 176.220 176.300 -0.167 0.000 1.161 61 M CA 0.022 55.237 55.300 -0.142 0.000 1.126 61 M CB 1.198 33.734 32.600 -0.107 0.000 1.522 61 M HN -0.192 nan 8.290 nan 0.000 0.461 62 R N 1.960 122.252 120.500 -0.347 0.000 2.604 62 R HA 0.555 4.892 4.340 -0.005 0.000 0.281 62 R C -1.775 174.243 176.300 -0.470 0.000 1.020 62 R CA -0.416 55.518 56.100 -0.276 0.000 0.899 62 R CB 1.590 31.771 30.300 -0.197 0.000 1.205 62 R HN 0.517 nan 8.270 nan 0.000 0.450 63 F N 2.702 122.559 119.950 -0.156 0.000 2.477 63 F HA 0.477 5.001 4.527 -0.005 0.000 0.335 63 F C -0.271 175.436 175.800 -0.155 0.000 1.130 63 F CA -0.593 57.352 58.000 -0.091 0.000 0.948 63 F CB 1.229 40.188 39.000 -0.068 0.000 1.154 63 F HN 0.274 nan 8.300 nan 0.000 0.439 64 F N 4.475 124.512 119.950 0.146 0.000 2.426 64 F HA 0.455 4.979 4.527 -0.005 0.000 0.348 64 F C -0.039 175.724 175.800 -0.062 0.000 1.124 64 F CA -1.031 57.016 58.000 0.078 0.000 1.008 64 F CB 0.961 40.046 39.000 0.141 0.000 1.139 64 F HN 0.154 nan 8.300 nan 0.000 0.452 65 I N 3.232 123.888 120.570 0.145 0.000 2.496 65 I HA 0.522 4.689 4.170 -0.005 0.000 0.285 65 I C 0.559 176.581 176.117 -0.157 0.000 1.080 65 I CA 0.126 61.417 61.300 -0.015 0.000 1.404 65 I CB 0.406 38.417 38.000 0.018 0.000 1.403 65 I HN 0.665 nan 8.210 nan 0.000 0.539 66 G N 5.533 114.103 108.800 -0.384 0.000 2.411 66 G HA2 0.200 4.157 3.960 -0.005 0.000 0.295 66 G HA3 0.200 4.157 3.960 -0.005 0.000 0.295 66 G C -2.033 172.631 174.900 -0.394 0.000 1.542 66 G CA -0.590 44.210 45.100 -0.501 0.000 0.814 66 G HN 0.459 nan 8.290 nan 0.000 0.557 67 D N 0.109 120.503 120.400 -0.011 0.000 2.248 67 D HA 0.386 5.023 4.640 -0.005 0.000 0.246 67 D C 1.716 178.218 176.300 0.338 0.000 1.027 67 D CA -0.242 53.845 54.000 0.146 0.000 0.853 67 D CB 2.229 43.081 40.800 0.087 0.000 1.243 67 D HN 0.598 nan 8.370 nan 0.000 0.462 68 V N 2.260 122.370 119.914 0.327 0.000 3.305 68 V HA 0.029 4.146 4.120 -0.005 0.000 0.269 68 V C 1.675 177.842 176.094 0.122 0.000 1.157 68 V CA 0.828 63.271 62.300 0.239 0.000 1.157 68 V CB -0.635 31.336 31.823 0.246 0.000 0.772 68 V HN 0.420 nan 8.190 nan 0.000 0.498 69 R N 0.577 121.145 120.500 0.113 0.000 2.275 69 R HA 0.126 4.463 4.340 -0.005 0.000 0.199 69 R C 0.579 176.908 176.300 0.049 0.000 0.989 69 R CA 0.559 56.697 56.100 0.063 0.000 1.016 69 R CB -0.019 30.315 30.300 0.056 0.000 0.918 69 R HN 0.460 nan 8.270 nan 0.000 0.473 70 D N 1.184 121.630 120.400 0.077 0.000 2.485 70 D HA -0.000 4.637 4.640 -0.005 0.000 0.221 70 D C 0.830 177.162 176.300 0.052 0.000 1.112 70 D CA -0.260 53.780 54.000 0.066 0.000 0.911 70 D CB 1.110 41.964 40.800 0.091 0.000 1.019 70 D HN -0.082 nan 8.370 nan 0.000 0.516 71 L N 4.291 125.521 121.223 0.010 0.000 2.042 71 L HA -0.143 4.194 4.340 -0.005 0.000 0.210 71 L C 1.782 178.647 176.870 -0.008 0.000 1.076 71 L CA 1.873 56.702 54.840 -0.018 0.000 0.749 71 L CB -0.210 41.827 42.059 -0.037 0.000 0.893 71 L HN 0.317 nan 8.230 nan 0.000 0.432 72 E N -0.437 119.767 120.200 0.007 0.000 2.110 72 E HA -0.245 4.102 4.350 -0.005 0.000 0.193 72 E C 2.333 178.960 176.600 0.046 0.000 0.988 72 E CA 0.927 57.336 56.400 0.015 0.000 0.804 72 E CB -0.290 29.413 29.700 0.005 0.000 0.745 72 E HN 0.355 nan 8.360 nan 0.000 0.458 73 R N 1.128 121.671 120.500 0.072 0.000 2.075 73 R HA -0.017 4.320 4.340 -0.005 0.000 0.232 73 R C 2.390 178.770 176.300 0.134 0.000 1.126 73 R CA 0.918 57.099 56.100 0.136 0.000 0.963 73 R CB -0.791 29.619 30.300 0.183 0.000 0.858 73 R HN 0.158 nan 8.270 nan 0.000 0.435 74 L N 0.149 121.398 121.223 0.043 0.000 2.083 74 L HA -0.154 4.183 4.340 -0.005 0.000 0.209 74 L C 1.982 178.769 176.870 -0.139 0.000 1.083 74 L CA 1.853 56.594 54.840 -0.164 0.000 0.752 74 L CB -0.484 41.450 42.059 -0.208 0.000 0.899 74 L HN 0.379 nan 8.230 nan 0.000 0.433 75 N N -1.259 117.408 118.700 -0.055 0.000 2.104 75 N HA -0.274 4.463 4.740 -0.005 0.000 0.190 75 N C 1.841 177.345 175.510 -0.010 0.000 1.024 75 N CA 1.273 54.302 53.050 -0.036 0.000 0.853 75 N CB -0.137 38.349 38.487 -0.001 0.000 1.008 75 N HN 0.250 nan 8.380 nan 0.000 0.424 76 Y N 1.347 121.582 120.300 -0.108 0.000 2.220 76 Y HA 0.021 4.568 4.550 -0.005 0.000 0.291 76 Y C 2.240 178.004 175.900 -0.226 0.000 1.129 76 Y CA 1.087 59.120 58.100 -0.112 0.000 1.161 76 Y CB -0.377 38.039 38.460 -0.072 0.000 0.997 76 Y HN 0.007 nan 8.280 nan 0.000 0.522 77 A N -0.109 122.483 122.820 -0.379 0.000 1.930 77 A HA -0.085 4.232 4.320 -0.005 0.000 0.217 77 A C 2.014 179.341 177.584 -0.429 0.000 1.175 77 A CA 1.453 53.040 52.037 -0.749 0.000 0.627 77 A CB -0.998 17.648 19.000 -0.589 0.000 0.815 77 A HN 0.486 nan 8.150 nan 0.000 0.443 78 L N 0.402 121.452 121.223 -0.287 0.000 2.599 78 L HA 0.037 4.374 4.340 -0.005 0.000 0.230 78 L C 0.091 176.876 176.870 -0.142 0.000 1.141 78 L CA -0.147 54.581 54.840 -0.187 0.000 0.877 78 L CB -0.178 41.781 42.059 -0.166 0.000 1.009 78 L HN 0.369 nan 8.230 nan 0.000 0.447 79 E N 0.509 120.604 120.200 -0.175 0.000 2.351 79 E HA 0.153 4.500 4.350 -0.005 0.000 0.266 79 E C 1.062 177.609 176.600 -0.089 0.000 1.031 79 E CA 0.602 56.925 56.400 -0.128 0.000 0.911 79 E CB 0.537 30.137 29.700 -0.167 0.000 0.986 79 E HN 0.324 nan 8.360 nan 0.000 0.446 80 G N 2.217 110.983 108.800 -0.057 0.000 2.159 80 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.256 80 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.256 80 G C 0.290 175.171 174.900 -0.031 0.000 0.977 80 G CA 0.062 45.140 45.100 -0.036 0.000 0.652 80 G HN 0.418 nan 8.290 nan 0.000 0.531 81 V N 1.036 120.925 119.914 -0.041 0.000 2.607 81 V HA 0.374 4.491 4.120 -0.005 0.000 0.289 81 V C 0.961 177.032 176.094 -0.038 0.000 1.053 81 V CA 0.199 62.478 62.300 -0.035 0.000 0.996 81 V CB 1.629 33.425 31.823 -0.045 0.000 0.995 81 V HN 0.266 nan 8.190 nan 0.000 0.476 82 D N 2.895 123.277 120.400 -0.030 0.000 2.394 82 D HA 0.254 4.891 4.640 -0.005 0.000 0.226 82 D C 0.275 176.548 176.300 -0.046 0.000 0.990 82 D CA 0.961 54.939 54.000 -0.036 0.000 0.902 82 D CB 1.048 41.831 40.800 -0.027 0.000 1.038 82 D HN 0.367 nan 8.370 nan 0.000 0.499 83 I N 0.702 121.254 120.570 -0.030 0.000 2.498 83 I HA 0.238 4.405 4.170 -0.005 0.000 0.290 83 I C -0.863 175.242 176.117 -0.020 0.000 1.032 83 I CA -0.750 60.532 61.300 -0.029 0.000 1.073 83 I CB 3.072 41.074 38.000 0.003 0.000 1.251 83 I HN -0.061 nan 8.210 nan 0.000 0.426 84 C N 7.957 127.233 119.300 -0.039 0.000 2.340 84 C HA 0.621 5.078 4.460 -0.005 0.000 0.323 84 C C -0.613 174.353 174.990 -0.040 0.000 1.260 84 C CA -0.423 58.577 59.018 -0.029 0.000 1.464 84 C CB 0.280 28.004 27.740 -0.027 0.000 2.156 84 C HN 0.565 nan 8.230 nan 0.000 0.476 85 I N 5.895 126.425 120.570 -0.066 0.000 2.330 85 I HA 0.259 4.426 4.170 -0.005 0.000 0.289 85 I C -0.029 176.045 176.117 -0.072 0.000 1.001 85 I CA -0.061 61.148 61.300 -0.151 0.000 1.193 85 I CB 0.872 38.645 38.000 -0.379 0.000 1.345 85 I HN 0.766 nan 8.210 nan 0.000 0.461 86 H N 6.254 125.205 119.070 -0.199 0.000 2.741 86 H HA 0.590 5.143 4.556 -0.005 0.000 0.282 86 H C 0.248 175.460 175.328 -0.193 0.000 1.122 86 H CA -0.311 55.651 56.048 -0.144 0.000 1.293 86 H CB 1.055 30.756 29.762 -0.102 0.000 1.415 86 H HN 0.672 nan 8.280 nan 0.000 0.472 87 A N 3.948 126.538 122.820 -0.382 0.000 2.469 87 A HA 0.533 4.850 4.320 -0.005 0.000 0.245 87 A C 0.975 178.380 177.584 -0.299 0.000 1.221 87 A CA 0.263 52.075 52.037 -0.375 0.000 0.946 87 A CB 0.000 18.886 19.000 -0.190 0.000 1.049 87 A HN 0.722 nan 8.150 nan 0.000 0.529 88 A N 0.437 123.058 122.820 -0.332 0.000 2.477 88 A HA 0.655 4.972 4.320 -0.005 0.000 0.246 88 A C 0.404 177.906 177.584 -0.136 0.000 1.078 88 A CA 0.688 52.657 52.037 -0.114 0.000 0.770 88 A CB -0.127 18.919 19.000 0.076 0.000 1.011 88 A HN 1.906 nan 8.150 nan 0.000 0.494 89 A N 1.654 124.466 122.820 -0.014 0.000 2.549 89 A HA 0.567 4.884 4.320 -0.005 0.000 0.291 89 A C -1.418 176.204 177.584 0.063 0.000 1.034 89 A CA -0.611 51.451 52.037 0.041 0.000 0.655 89 A CB 0.312 19.338 19.000 0.044 0.000 1.299 89 A HN 0.882 nan 8.150 nan 0.000 0.427 90 L N 1.345 122.625 121.223 0.096 0.000 2.280 90 L HA 0.506 4.843 4.340 -0.005 0.000 0.287 90 L C 1.067 177.950 176.870 0.021 0.000 1.023 90 L CA -0.307 54.571 54.840 0.062 0.000 0.819 90 L CB 1.650 43.758 42.059 0.081 0.000 1.212 90 L HN 1.004 nan 8.230 nan 0.000 0.420 91 K N 1.173 121.481 120.400 -0.154 0.000 2.402 91 K HA 0.107 4.424 4.320 -0.005 0.000 0.203 91 K C 0.671 176.873 176.600 -0.664 0.000 1.077 91 K CA -0.403 55.484 56.287 -0.667 0.000 1.051 91 K CB 0.402 32.637 32.500 -0.441 0.000 0.907 91 K HN 0.407 nan 8.250 nan 0.000 0.554 92 H N 2.443 121.314 119.070 -0.333 0.000 3.145 92 H HA 0.050 4.604 4.556 -0.004 0.000 0.263 92 H C 1.125 176.344 175.328 -0.182 0.000 1.057 92 H CA 0.095 56.014 56.048 -0.214 0.000 1.477 92 H CB 0.844 30.543 29.762 -0.104 0.000 1.529 92 H HN -0.053 nan 8.280 nan 0.000 0.508 93 V N 8.095 127.874 119.914 -0.225 0.000 2.231 93 V HA -0.221 3.896 4.120 -0.005 0.000 0.248 93 V C -0.509 175.641 176.094 0.093 0.000 1.054 93 V CA 2.141 64.410 62.300 -0.052 0.000 1.015 93 V CB -1.133 30.656 31.823 -0.057 0.000 0.638 93 V HN 0.673 nan 8.190 nan 0.000 0.444 94 P HA -0.125 nan 4.420 nan 0.000 0.217 94 P C 1.850 179.366 177.300 0.361 0.000 1.150 94 P CA 1.606 64.863 63.100 0.262 0.000 0.832 94 P CB -0.054 31.814 31.700 0.280 0.000 0.787 95 I N -0.171 120.633 120.570 0.390 0.000 2.394 95 I HA -0.179 3.988 4.170 -0.005 0.000 0.251 95 I C 2.443 178.662 176.117 0.170 0.000 1.136 95 I CA 1.194 62.597 61.300 0.172 0.000 1.425 95 I CB -0.582 37.356 38.000 -0.103 0.000 1.079 95 I HN -0.088 nan 8.210 nan 0.000 0.425 96 A N 0.144 123.059 122.820 0.158 0.000 2.014 96 A HA -0.132 4.185 4.320 -0.005 0.000 0.218 96 A C 2.164 179.802 177.584 0.091 0.000 1.163 96 A CA 1.129 53.238 52.037 0.121 0.000 0.652 96 A CB -0.242 18.840 19.000 0.138 0.000 0.808 96 A HN 0.299 nan 8.150 nan 0.000 0.449 97 E N -1.053 119.191 120.200 0.073 0.000 2.158 97 E HA -0.112 4.235 4.350 -0.005 0.000 0.191 97 E C 1.314 177.834 176.600 -0.134 0.000 0.982 97 E CA 1.017 57.384 56.400 -0.054 0.000 0.823 97 E CB -0.288 29.332 29.700 -0.133 0.000 0.766 97 E HN 0.823 nan 8.360 nan 0.000 0.468 98 Y N 0.667 120.984 120.300 0.028 0.000 2.490 98 Y HA 0.105 4.652 4.550 -0.005 0.000 0.285 98 Y C 0.910 176.817 175.900 0.011 0.000 1.117 98 Y CA 0.569 58.678 58.100 0.015 0.000 1.262 98 Y CB 0.464 38.928 38.460 0.007 0.000 1.043 98 Y HN -0.047 nan 8.280 nan 0.000 0.553 99 N N 0.850 119.638 118.700 0.146 0.000 2.679 99 N HA 0.123 4.860 4.740 -0.005 0.000 0.302 99 N C -2.332 173.217 175.510 0.065 0.000 1.941 99 N CA -0.784 52.321 53.050 0.091 0.000 0.875 99 N CB 0.747 39.279 38.487 0.077 0.000 1.278 99 N HN 0.155 nan 8.380 nan 0.000 0.490 100 P HA -0.183 nan 4.420 nan 0.000 0.216 100 P C 1.658 178.980 177.300 0.036 0.000 1.153 100 P CA 0.689 63.811 63.100 0.037 0.000 0.858 100 P CB 0.587 32.296 31.700 0.014 0.000 0.789 101 L N 0.166 121.408 121.223 0.030 0.000 2.141 101 L HA -0.097 4.240 4.340 -0.005 0.000 0.209 101 L C 2.389 179.278 176.870 0.033 0.000 1.094 101 L CA 1.882 56.738 54.840 0.026 0.000 0.763 101 L CB -1.277 40.794 42.059 0.020 0.000 0.908 101 L HN -0.175 nan 8.230 nan 0.000 0.437 102 E N -1.126 119.098 120.200 0.039 0.000 2.051 102 E HA -0.258 4.089 4.350 -0.005 0.000 0.192 102 E C 2.365 178.999 176.600 0.055 0.000 0.991 102 E CA 1.493 57.919 56.400 0.043 0.000 0.799 102 E CB -1.018 28.707 29.700 0.042 0.000 0.748 102 E HN 0.617 nan 8.360 nan 0.000 0.449 103 C N 0.720 120.060 119.300 0.066 0.000 2.425 103 C HA -0.092 4.365 4.460 -0.005 0.000 0.277 103 C C 2.773 177.809 174.990 0.077 0.000 1.280 103 C CA 0.333 59.405 59.018 0.089 0.000 1.744 103 C CB -1.124 26.684 27.740 0.113 0.000 1.989 103 C HN 0.323 nan 8.230 nan 0.000 0.491 104 I N 0.465 121.067 120.570 0.053 0.000 2.202 104 I HA -0.184 3.983 4.170 -0.005 0.000 0.242 104 I C 2.633 178.770 176.117 0.033 0.000 1.091 104 I CA 1.633 62.953 61.300 0.035 0.000 1.368 104 I CB -0.416 37.596 38.000 0.019 0.000 1.058 104 I HN 0.342 nan 8.210 nan 0.000 0.410 105 K N 0.037 120.458 120.400 0.035 0.000 2.026 105 K HA -0.150 4.167 4.320 -0.005 0.000 0.208 105 K C 2.116 178.746 176.600 0.049 0.000 1.048 105 K CA 2.014 58.320 56.287 0.032 0.000 0.929 105 K CB -0.306 32.213 32.500 0.031 0.000 0.713 105 K HN 0.284 nan 8.250 nan 0.000 0.439 106 T N 1.130 115.724 114.554 0.067 0.000 2.701 106 T HA -0.070 4.277 4.350 -0.005 0.000 0.263 106 T C 1.561 176.332 174.700 0.118 0.000 1.040 106 T CA 1.440 63.596 62.100 0.093 0.000 1.147 106 T CB -0.245 68.680 68.868 0.095 0.000 0.865 106 T HN 0.173 nan 8.240 nan 0.000 0.426 107 N N 0.912 119.679 118.700 0.110 0.000 2.135 107 N HA 0.112 4.849 4.740 -0.005 0.000 0.186 107 N C 1.872 177.444 175.510 0.103 0.000 1.027 107 N CA 0.885 54.010 53.050 0.125 0.000 0.849 107 N CB -0.281 38.267 38.487 0.100 0.000 1.002 107 N HN 0.387 nan 8.380 nan 0.000 0.425 108 I N -0.053 120.546 120.570 0.049 0.000 2.364 108 I HA -0.055 4.112 4.170 -0.005 0.000 0.241 108 I C 1.710 177.811 176.117 -0.026 0.000 1.082 108 I CA 0.677 61.980 61.300 0.006 0.000 1.401 108 I CB -0.161 37.831 38.000 -0.012 0.000 1.126 108 I HN -0.009 nan 8.210 nan 0.000 0.429 109 M N 1.002 120.593 119.600 -0.016 0.000 2.296 109 M HA -0.042 4.435 4.480 -0.005 0.000 0.265 109 M C 2.321 178.597 176.300 -0.041 0.000 1.064 109 M CA 1.435 56.713 55.300 -0.037 0.000 1.109 109 M CB -1.851 30.738 32.600 -0.018 0.000 1.396 109 M HN 0.322 nan 8.290 nan 0.000 0.430 110 G N -0.029 108.778 108.800 0.012 0.000 2.418 110 G HA2 -0.054 3.903 3.960 -0.005 0.000 0.217 110 G HA3 -0.054 3.903 3.960 -0.005 0.000 0.217 110 G C 1.693 176.545 174.900 -0.080 0.000 1.158 110 G CA 1.133 46.253 45.100 0.035 0.000 0.771 110 G HN 0.529 nan 8.290 nan 0.000 0.545 111 A N 0.653 123.431 122.820 -0.069 0.000 1.877 111 A HA -0.037 4.280 4.320 -0.005 0.000 0.216 111 A C 2.643 179.935 177.584 -0.486 0.000 1.186 111 A CA 2.359 54.233 52.037 -0.271 0.000 0.620 111 A CB -0.959 17.965 19.000 -0.126 0.000 0.822 111 A HN 0.427 nan 8.150 nan 0.000 0.443 112 S N 0.036 115.537 115.700 -0.333 0.000 2.370 112 S HA -0.202 4.265 4.470 -0.005 0.000 0.226 112 S C 1.951 176.382 174.600 -0.281 0.000 1.033 112 S CA 1.729 59.735 58.200 -0.324 0.000 1.011 112 S CB -0.596 62.477 63.200 -0.212 0.000 0.852 112 S HN 0.650 nan 8.310 nan 0.000 0.457 113 N N 0.980 119.553 118.700 -0.211 0.000 2.142 113 N HA -0.036 4.701 4.740 -0.005 0.000 0.186 113 N C 1.815 177.206 175.510 -0.199 0.000 1.023 113 N CA 1.335 54.283 53.050 -0.169 0.000 0.852 113 N CB -0.900 37.524 38.487 -0.105 0.000 0.998 113 N HN 0.275 nan 8.380 nan 0.000 0.424 114 V N 1.849 121.614 119.914 -0.247 0.000 2.343 114 V HA -0.180 3.937 4.120 -0.005 0.000 0.247 114 V C 2.287 178.284 176.094 -0.162 0.000 1.051 114 V CA 1.180 63.344 62.300 -0.227 0.000 1.036 114 V CB -0.412 31.229 31.823 -0.304 0.000 0.654 114 V HN 0.205 nan 8.190 nan 0.000 0.451 115 I N 0.431 120.832 120.570 -0.283 0.000 2.163 115 I HA -0.272 3.895 4.170 -0.005 0.000 0.243 115 I C 2.577 178.580 176.117 -0.189 0.000 1.085 115 I CA 1.860 62.999 61.300 -0.268 0.000 1.347 115 I CB -0.556 37.061 38.000 -0.639 0.000 1.044 115 I HN 0.401 nan 8.210 nan 0.000 0.408 116 N N 1.426 119.986 118.700 -0.233 0.000 2.069 116 N HA -0.195 4.542 4.740 -0.005 0.000 0.191 116 N C 1.857 177.277 175.510 -0.150 0.000 1.031 116 N CA 2.057 54.984 53.050 -0.204 0.000 0.852 116 N CB -0.041 38.339 38.487 -0.179 0.000 1.018 116 N HN 0.362 nan 8.380 nan 0.000 0.423 117 A N 0.227 122.969 122.820 -0.129 0.000 1.969 117 A HA -0.076 4.241 4.320 -0.005 0.000 0.218 117 A C 2.836 180.369 177.584 -0.085 0.000 1.169 117 A CA 1.159 53.130 52.037 -0.108 0.000 0.635 117 A CB -0.916 18.005 19.000 -0.132 0.000 0.810 117 A HN 0.557 nan 8.150 nan 0.000 0.445 118 C N -0.832 118.437 119.300 -0.052 0.000 2.440 118 C HA 0.012 4.469 4.460 -0.005 0.000 0.278 118 C C 2.623 177.604 174.990 -0.016 0.000 1.295 118 C CA 0.876 59.882 59.018 -0.019 0.000 1.738 118 C CB -1.376 26.402 27.740 0.063 0.000 1.987 118 C HN 0.629 nan 8.230 nan 0.000 0.492 119 L N 0.789 122.002 121.223 -0.018 0.000 2.056 119 L HA -0.153 4.184 4.340 -0.005 0.000 0.207 119 L C 2.663 179.497 176.870 -0.060 0.000 1.078 119 L CA 1.571 56.364 54.840 -0.078 0.000 0.749 119 L CB -0.726 41.108 42.059 -0.376 0.000 0.901 119 L HN 0.367 nan 8.230 nan 0.000 0.433 120 K N 0.215 120.567 120.400 -0.081 0.000 2.097 120 K HA -0.159 4.158 4.320 -0.005 0.000 0.206 120 K C 1.384 177.971 176.600 -0.021 0.000 1.049 120 K CA 1.360 57.619 56.287 -0.046 0.000 0.933 120 K CB 0.072 32.539 32.500 -0.056 0.000 0.717 120 K HN 0.324 nan 8.250 nan 0.000 0.442 121 N N 0.155 118.835 118.700 -0.033 0.000 2.270 121 N HA 0.062 4.799 4.740 -0.005 0.000 0.198 121 N C -0.402 175.095 175.510 -0.021 0.000 1.117 121 N CA 0.756 53.788 53.050 -0.031 0.000 0.845 121 N CB 0.994 39.449 38.487 -0.054 0.000 0.980 121 N HN 0.266 nan 8.380 nan 0.000 0.486 122 A N 0.744 123.562 122.820 -0.004 0.000 2.687 122 A HA -0.219 4.098 4.320 -0.005 0.000 0.299 122 A C 0.273 177.840 177.584 -0.029 0.000 1.497 122 A CA 0.197 52.237 52.037 0.005 0.000 0.751 122 A CB -2.352 16.657 19.000 0.015 0.000 1.048 122 A HN 0.198 nan 8.150 nan 0.000 0.464 123 I N 0.233 120.768 120.570 -0.058 0.000 2.892 123 I HA 0.150 4.317 4.170 -0.005 0.000 0.287 123 I C 1.729 177.777 176.117 -0.115 0.000 1.205 123 I CA 1.280 62.527 61.300 -0.089 0.000 1.409 123 I CB 1.131 39.064 38.000 -0.113 0.000 1.367 123 I HN 0.400 nan 8.210 nan 0.000 0.597 124 S N 2.599 118.236 115.700 -0.106 0.000 2.387 124 S HA 0.129 4.596 4.470 -0.005 0.000 0.221 124 S C 0.203 174.709 174.600 -0.157 0.000 1.041 124 S CA 0.446 58.582 58.200 -0.108 0.000 0.959 124 S CB 0.049 63.207 63.200 -0.070 0.000 0.843 124 S HN 0.648 nan 8.310 nan 0.000 0.488 125 Q N 0.264 119.972 119.800 -0.154 0.000 2.372 125 Q HA 0.694 5.031 4.340 -0.005 0.000 0.273 125 Q C -1.726 174.167 176.000 -0.178 0.000 1.078 125 Q CA -0.531 55.170 55.803 -0.169 0.000 0.806 125 Q CB 2.879 31.558 28.738 -0.098 0.000 1.332 125 Q HN 0.032 nan 8.270 nan 0.000 0.435 126 V N 2.814 122.609 119.914 -0.199 0.000 2.686 126 V HA 0.549 4.666 4.120 -0.005 0.000 0.306 126 V C -0.925 175.140 176.094 -0.048 0.000 1.065 126 V CA -0.536 61.698 62.300 -0.110 0.000 0.894 126 V CB 1.985 33.758 31.823 -0.083 0.000 1.004 126 V HN 0.672 nan 8.190 nan 0.000 0.424 127 I N 3.524 124.039 120.570 -0.091 0.000 2.466 127 I HA 0.754 4.921 4.170 -0.005 0.000 0.289 127 I C 0.103 176.047 176.117 -0.290 0.000 1.026 127 I CA -0.611 60.599 61.300 -0.150 0.000 1.078 127 I CB 2.073 40.003 38.000 -0.118 0.000 1.249 127 I HN 0.720 nan 8.210 nan 0.000 0.429 128 A N 7.467 129.990 122.820 -0.495 0.000 2.324 128 A HA 0.766 5.083 4.320 -0.005 0.000 0.330 128 A C -0.626 176.687 177.584 -0.451 0.000 1.165 128 A CA -0.553 51.101 52.037 -0.639 0.000 0.813 128 A CB 0.898 19.013 19.000 -1.475 0.000 1.197 128 A HN 0.686 nan 8.150 nan 0.000 0.484 129 L N 2.037 122.995 121.223 -0.443 0.000 2.326 129 L HA 0.445 4.782 4.340 -0.005 0.000 0.278 129 L C 0.854 177.501 176.870 -0.373 0.000 1.092 129 L CA -0.117 54.438 54.840 -0.475 0.000 0.810 129 L CB 1.404 43.094 42.059 -0.616 0.000 1.153 129 L HN 0.817 nan 8.230 nan 0.000 0.439 130 S N 1.654 117.134 115.700 -0.367 0.000 2.795 130 S HA 0.707 5.174 4.470 -0.005 0.000 0.308 130 S C -0.526 173.894 174.600 -0.300 0.000 1.098 130 S CA -0.351 57.682 58.200 -0.277 0.000 0.934 130 S CB 2.192 65.264 63.200 -0.212 0.000 1.300 130 S HN 0.690 nan 8.310 nan 0.000 0.566 131 T N -0.433 113.982 114.554 -0.232 0.000 2.889 131 T HA 0.356 4.703 4.350 -0.005 0.000 0.315 131 T C -0.451 174.152 174.700 -0.162 0.000 1.291 131 T CA -0.103 61.891 62.100 -0.177 0.000 1.028 131 T CB 1.109 69.931 68.868 -0.077 0.000 1.235 131 T HN 0.685 nan 8.240 nan 0.000 0.491 132 D N 2.002 122.315 120.400 -0.145 0.000 2.264 132 D HA -0.047 4.590 4.640 -0.005 0.000 0.208 132 D C 1.330 177.566 176.300 -0.107 0.000 0.966 132 D CA 0.905 54.809 54.000 -0.161 0.000 0.864 132 D CB -0.092 40.577 40.800 -0.218 0.000 0.933 132 D HN 0.605 nan 8.370 nan 0.000 0.499 133 K N -0.022 120.331 120.400 -0.078 0.000 2.515 133 K HA 0.131 4.448 4.320 -0.005 0.000 0.196 133 K C 1.659 178.184 176.600 -0.124 0.000 1.038 133 K CA 0.783 57.036 56.287 -0.057 0.000 0.967 133 K CB 0.054 32.578 32.500 0.040 0.000 0.780 133 K HN 0.232 nan 8.250 nan 0.000 0.483 134 A N 0.787 123.509 122.820 -0.164 0.000 2.275 134 A HA 0.276 4.593 4.320 -0.005 0.000 0.212 134 A C 0.717 178.230 177.584 -0.118 0.000 1.201 134 A CA -0.011 51.924 52.037 -0.171 0.000 0.843 134 A CB 0.232 19.114 19.000 -0.196 0.000 0.873 134 A HN 0.184 nan 8.150 nan 0.000 0.492 135 A N 0.554 123.313 122.820 -0.101 0.000 2.260 135 A HA 0.509 4.826 4.320 -0.005 0.000 0.308 135 A C 0.265 177.811 177.584 -0.062 0.000 1.254 135 A CA -0.641 51.346 52.037 -0.082 0.000 0.874 135 A CB -0.124 18.823 19.000 -0.089 0.000 1.153 135 A HN 0.365 nan 8.150 nan 0.000 0.527 136 N N 0.874 119.542 118.700 -0.054 0.000 2.714 136 N HA -0.112 4.625 4.740 -0.005 0.000 0.252 136 N C -2.339 173.147 175.510 -0.041 0.000 1.014 136 N CA 1.147 54.173 53.050 -0.041 0.000 0.735 136 N CB -1.358 37.109 38.487 -0.032 0.000 0.924 136 N HN 0.628 nan 8.380 nan 0.000 0.540 137 P HA 0.020 nan 4.420 nan 0.000 0.267 137 P C 1.158 178.437 177.300 -0.035 0.000 1.200 137 P CA 0.068 63.139 63.100 -0.049 0.000 0.772 137 P CB 0.584 32.241 31.700 -0.071 0.000 0.855 138 I N -0.936 119.620 120.570 -0.024 0.000 4.312 138 I HA 0.176 4.343 4.170 -0.005 0.000 0.324 138 I C 0.198 176.308 176.117 -0.012 0.000 1.298 138 I CA -0.352 60.937 61.300 -0.019 0.000 1.231 138 I CB -0.123 37.866 38.000 -0.018 0.000 1.152 138 I HN 0.145 nan 8.210 nan 0.000 0.421 139 N N 1.310 120.011 118.700 0.002 0.000 2.477 139 N HA 0.254 4.991 4.740 -0.005 0.000 0.284 139 N C 0.492 176.017 175.510 0.024 0.000 1.182 139 N CA -0.823 52.240 53.050 0.021 0.000 0.949 139 N CB 1.432 39.953 38.487 0.057 0.000 1.204 139 N HN 0.116 nan 8.380 nan 0.000 0.526 140 L N 0.241 121.487 121.223 0.038 0.000 2.042 140 L HA -0.108 4.229 4.340 -0.005 0.000 0.210 140 L C 1.988 178.897 176.870 0.065 0.000 1.076 140 L CA 1.604 56.466 54.840 0.037 0.000 0.749 140 L CB -0.884 41.200 42.059 0.040 0.000 0.893 140 L HN 0.746 nan 8.230 nan 0.000 0.432 141 Y N 0.427 120.722 120.300 -0.008 0.000 2.114 141 Y HA -0.194 4.353 4.550 -0.006 0.000 0.282 141 Y C 2.236 178.125 175.900 -0.019 0.000 1.165 141 Y CA 1.872 59.968 58.100 -0.006 0.000 1.148 141 Y CB -1.087 37.370 38.460 -0.005 0.000 0.972 141 Y HN 0.189 nan 8.280 nan 0.000 0.504 142 G N -0.300 108.365 108.800 -0.225 0.000 2.422 142 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.218 142 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.218 142 G C 1.807 176.568 174.900 -0.231 0.000 1.146 142 G CA 1.007 45.911 45.100 -0.326 0.000 0.769 142 G HN 0.666 nan 8.290 nan 0.000 0.547 143 A N 0.876 123.618 122.820 -0.131 0.000 1.930 143 A HA -0.015 4.302 4.320 -0.005 0.000 0.217 143 A C 2.659 180.183 177.584 -0.100 0.000 1.175 143 A CA 2.592 54.572 52.037 -0.094 0.000 0.627 143 A CB -1.045 17.923 19.000 -0.053 0.000 0.815 143 A HN 0.526 nan 8.150 nan 0.000 0.443 144 T N -2.460 112.032 114.554 -0.104 0.000 2.821 144 T HA -0.105 4.242 4.350 -0.005 0.000 0.267 144 T C 1.827 176.464 174.700 -0.105 0.000 1.046 144 T CA 1.410 63.465 62.100 -0.074 0.000 1.139 144 T CB -0.196 68.657 68.868 -0.024 0.000 0.871 144 T HN 0.268 nan 8.240 nan 0.000 0.454 145 K N 0.631 120.899 120.400 -0.221 0.000 2.155 145 K HA 0.143 4.460 4.320 -0.005 0.000 0.203 145 K C 2.209 178.730 176.600 -0.131 0.000 1.052 145 K CA 0.608 56.766 56.287 -0.215 0.000 0.948 145 K CB -0.700 31.552 32.500 -0.414 0.000 0.728 145 K HN 0.338 nan 8.250 nan 0.000 0.448 146 L N 1.131 122.274 121.223 -0.133 0.000 2.056 146 L HA -0.148 4.189 4.340 -0.005 0.000 0.207 146 L C 2.155 178.994 176.870 -0.052 0.000 1.078 146 L CA 1.642 56.429 54.840 -0.089 0.000 0.749 146 L CB -0.815 41.192 42.059 -0.087 0.000 0.901 146 L HN 0.081 nan 8.230 nan 0.000 0.433 147 C N -1.260 118.010 119.300 -0.051 0.000 2.429 147 C HA -0.142 4.315 4.460 -0.005 0.000 0.277 147 C C 3.201 178.180 174.990 -0.019 0.000 1.262 147 C CA 1.190 60.186 59.018 -0.038 0.000 1.733 147 C CB -1.072 26.644 27.740 -0.041 0.000 2.010 147 C HN 0.750 nan 8.230 nan 0.000 0.483 148 S N 0.858 116.566 115.700 0.013 0.000 2.348 148 S HA -0.194 4.273 4.470 -0.005 0.000 0.221 148 S C 1.502 176.232 174.600 0.216 0.000 1.033 148 S CA 2.125 60.392 58.200 0.111 0.000 1.010 148 S CB -0.471 62.835 63.200 0.176 0.000 0.891 148 S HN 0.552 nan 8.310 nan 0.000 0.442 149 D N 1.191 121.664 120.400 0.121 0.000 2.133 149 D HA -0.084 4.553 4.640 -0.005 0.000 0.195 149 D C 2.122 178.479 176.300 0.096 0.000 0.997 149 D CA 1.012 55.075 54.000 0.104 0.000 0.840 149 D CB -0.240 40.558 40.800 -0.003 0.000 0.947 149 D HN 0.335 nan 8.370 nan 0.000 0.452 150 K N 0.340 120.760 120.400 0.033 0.000 2.097 150 K HA -0.039 4.278 4.320 -0.005 0.000 0.206 150 K C 2.407 178.999 176.600 -0.014 0.000 1.049 150 K CA 0.303 56.594 56.287 0.007 0.000 0.933 150 K CB -0.524 31.965 32.500 -0.019 0.000 0.717 150 K HN 0.266 nan 8.250 nan 0.000 0.442 151 L N -0.527 120.659 121.223 -0.062 0.000 2.027 151 L HA -0.151 4.186 4.340 -0.005 0.000 0.206 151 L C 2.394 179.093 176.870 -0.284 0.000 1.074 151 L CA 1.223 55.939 54.840 -0.207 0.000 0.745 151 L CB -0.482 41.382 42.059 -0.325 0.000 0.898 151 L HN -0.011 nan 8.230 nan 0.000 0.433 152 F N -0.731 119.120 119.950 -0.165 0.000 2.102 152 F HA -0.219 4.305 4.527 -0.005 0.000 0.298 152 F C 2.421 178.146 175.800 -0.124 0.000 1.105 152 F CA 1.366 59.248 58.000 -0.196 0.000 1.239 152 F CB -0.822 38.147 39.000 -0.051 0.000 0.991 152 F HN -0.232 nan 8.300 nan 0.000 0.474 153 V N -1.104 118.907 119.914 0.162 0.000 2.287 153 V HA -0.312 3.805 4.120 -0.005 0.000 0.248 153 V C 2.488 178.709 176.094 0.212 0.000 1.053 153 V CA 2.146 64.559 62.300 0.188 0.000 1.027 153 V CB -0.928 30.984 31.823 0.148 0.000 0.646 153 V HN 0.423 nan 8.190 nan 0.000 0.447 154 S N -0.160 115.603 115.700 0.106 0.000 2.447 154 S HA -0.089 4.378 4.470 -0.005 0.000 0.233 154 S C 1.990 176.581 174.600 -0.014 0.000 1.006 154 S CA 1.160 59.431 58.200 0.119 0.000 0.957 154 S CB -0.286 62.930 63.200 0.026 0.000 0.773 154 S HN 0.608 nan 8.310 nan 0.000 0.507 155 A N 1.700 124.382 122.820 -0.230 0.000 2.172 155 A HA -0.009 4.308 4.320 -0.005 0.000 0.216 155 A C 1.879 179.367 177.584 -0.160 0.000 1.154 155 A CA 1.085 52.857 52.037 -0.441 0.000 0.701 155 A CB -0.527 17.702 19.000 -1.285 0.000 0.789 155 A HN 0.646 nan 8.150 nan 0.000 0.465 156 N N 0.321 118.945 118.700 -0.126 0.000 2.459 156 N HA -0.106 4.631 4.740 -0.005 0.000 0.181 156 N C 1.350 176.620 175.510 -0.399 0.000 1.046 156 N CA 0.474 53.380 53.050 -0.239 0.000 0.904 156 N CB -0.274 37.830 38.487 -0.639 0.000 0.964 156 N HN 0.516 nan 8.380 nan 0.000 0.444 157 N N 0.945 119.506 118.700 -0.232 0.000 2.188 157 N HA -0.118 4.619 4.740 -0.005 0.000 0.184 157 N C 0.455 175.993 175.510 0.046 0.000 1.018 157 N CA 0.151 53.197 53.050 -0.006 0.000 0.858 157 N CB -0.151 38.450 38.487 0.190 0.000 0.989 157 N HN 0.087 nan 8.380 nan 0.000 0.426 158 F N 1.848 121.770 119.950 -0.047 0.000 2.626 158 F HA -0.016 4.508 4.527 -0.005 0.000 0.354 158 F C 0.025 175.821 175.800 -0.007 0.000 1.168 158 F CA 0.555 58.545 58.000 -0.017 0.000 1.368 158 F CB 0.515 39.511 39.000 -0.007 0.000 1.092 158 F HN -0.162 nan 8.300 nan 0.000 0.612 159 K N 4.632 124.317 120.400 -1.192 0.000 2.832 159 K HA 0.303 4.620 4.320 -0.005 0.000 0.243 159 K C -0.009 176.008 176.600 -0.972 0.000 1.117 159 K CA -0.338 55.443 56.287 -0.842 0.000 1.068 159 K CB 1.041 33.322 32.500 -0.365 0.000 1.286 159 K HN 0.854 nan 8.250 nan 0.000 0.553 160 G N 0.115 108.285 108.800 -1.050 0.000 2.543 160 G HA2 0.061 4.018 3.960 -0.005 0.000 0.267 160 G HA3 0.061 4.018 3.960 -0.005 0.000 0.267 160 G C 1.047 175.862 174.900 -0.142 0.000 1.406 160 G CA -0.260 44.609 45.100 -0.385 0.000 1.048 160 G HN 0.373 nan 8.290 nan 0.000 0.548 161 S N -1.549 114.135 115.700 -0.025 0.000 2.469 161 S HA 0.065 4.532 4.470 -0.005 0.000 0.238 161 S C 0.800 175.393 174.600 -0.011 0.000 0.998 161 S CA 0.994 59.183 58.200 -0.017 0.000 0.957 161 S CB -0.103 63.102 63.200 0.008 0.000 0.764 161 S HN 0.355 nan 8.310 nan 0.000 0.514 162 S N 1.216 116.923 115.700 0.011 0.000 2.677 162 S HA 0.342 4.809 4.470 -0.005 0.000 0.283 162 S C -1.084 173.537 174.600 0.035 0.000 1.159 162 S CA -0.765 57.444 58.200 0.015 0.000 1.001 162 S CB 1.726 64.941 63.200 0.026 0.000 1.032 162 S HN 0.372 nan 8.310 nan 0.000 0.487 163 Q N 2.275 122.075 119.800 -0.000 0.000 2.472 163 Q HA 0.198 4.535 4.340 -0.005 0.000 0.227 163 Q C -0.328 175.679 176.000 0.012 0.000 1.156 163 Q CA -0.115 55.696 55.803 0.013 0.000 0.924 163 Q CB 0.229 28.950 28.738 -0.029 0.000 1.354 163 Q HN 0.519 nan 8.270 nan 0.000 0.525 164 T N 2.964 117.542 114.554 0.040 0.000 2.928 164 T HA 0.017 4.364 4.350 -0.005 0.000 0.305 164 T C 0.150 174.694 174.700 -0.259 0.000 1.035 164 T CA 0.185 62.190 62.100 -0.158 0.000 1.145 164 T CB 0.491 69.203 68.868 -0.260 0.000 0.963 164 T HN 0.404 nan 8.240 nan 0.000 0.545 165 Q N 1.806 121.407 119.800 -0.333 0.000 2.241 165 Q HA 0.495 4.832 4.340 -0.005 0.000 0.254 165 Q C -1.126 174.646 176.000 -0.380 0.000 0.917 165 Q CA -0.346 55.333 55.803 -0.206 0.000 0.919 165 Q CB 1.174 29.867 28.738 -0.075 0.000 1.237 165 Q HN 0.559 nan 8.270 nan 0.000 0.434 166 F N 0.571 120.557 119.950 0.061 0.000 2.507 166 F HA 0.433 4.957 4.527 -0.005 0.000 0.328 166 F C 0.038 175.890 175.800 0.086 0.000 1.136 166 F CA -0.507 57.554 58.000 0.102 0.000 0.930 166 F CB 2.001 41.105 39.000 0.172 0.000 1.166 166 F HN 0.361 nan 8.300 nan 0.000 0.436 167 S N 1.410 117.228 115.700 0.197 0.000 2.667 167 S HA 0.845 5.312 4.470 -0.005 0.000 0.292 167 S C -1.082 173.525 174.600 0.012 0.000 1.126 167 S CA -0.810 57.457 58.200 0.111 0.000 0.881 167 S CB 2.529 65.834 63.200 0.174 0.000 1.132 167 S HN 0.241 nan 8.310 nan 0.000 0.492 168 V N 1.471 121.367 119.914 -0.029 0.000 2.735 168 V HA 0.604 4.721 4.120 -0.005 0.000 0.310 168 V C -0.921 175.176 176.094 0.004 0.000 1.061 168 V CA -0.633 61.614 62.300 -0.089 0.000 0.913 168 V CB 1.967 33.729 31.823 -0.101 0.000 1.005 168 V HN 0.636 nan 8.190 nan 0.000 0.428 169 V N 4.743 124.627 119.914 -0.051 0.000 2.378 169 V HA 0.537 4.654 4.120 -0.005 0.000 0.288 169 V C -0.058 175.966 176.094 -0.116 0.000 1.016 169 V CA -0.588 61.739 62.300 0.044 0.000 0.840 169 V CB 1.616 33.447 31.823 0.013 0.000 0.994 169 V HN 0.843 nan 8.190 nan 0.000 0.431 170 R N 5.217 125.717 120.500 0.001 0.000 2.393 170 R HA 0.653 4.990 4.340 -0.005 0.000 0.315 170 R C -1.599 174.668 176.300 -0.054 0.000 0.952 170 R CA -0.374 55.646 56.100 -0.133 0.000 0.842 170 R CB 1.380 31.629 30.300 -0.085 0.000 1.163 170 R HN 0.738 nan 8.270 nan 0.000 0.450 171 Y N 0.759 121.013 120.300 -0.076 0.000 2.655 171 Y HA 0.714 5.261 4.550 -0.005 0.000 0.336 171 Y C -0.082 175.711 175.900 -0.178 0.000 1.154 171 Y CA -1.132 56.877 58.100 -0.151 0.000 1.055 171 Y CB 0.353 38.755 38.460 -0.096 0.000 1.295 171 Y HN 0.541 nan 8.280 nan 0.000 0.465 172 G N 0.257 109.099 108.800 0.069 0.000 2.582 172 G HA2 0.157 4.114 3.960 -0.005 0.000 0.232 172 G HA3 0.157 4.114 3.960 -0.005 0.000 0.232 172 G C -0.518 174.379 174.900 -0.005 0.000 1.458 172 G CA -1.127 43.957 45.100 -0.027 0.000 1.062 172 G HN 0.699 nan 8.290 nan 0.000 0.566 173 N N -0.381 118.173 118.700 -0.244 0.000 2.412 173 N HA 0.049 4.786 4.740 -0.005 0.000 0.254 173 N C -0.289 175.117 175.510 -0.172 0.000 1.232 173 N CA 0.188 53.012 53.050 -0.377 0.000 0.880 173 N CB 1.420 39.285 38.487 -1.036 0.000 1.076 173 N HN 0.042 nan 8.380 nan 0.000 0.458 174 V N 3.011 122.946 119.914 0.035 0.000 2.383 174 V HA 0.081 4.198 4.120 -0.005 0.000 0.275 174 V C 0.596 176.912 176.094 0.371 0.000 1.036 174 V CA -0.848 61.559 62.300 0.177 0.000 0.889 174 V CB 1.483 33.411 31.823 0.176 0.000 0.985 174 V HN 0.327 nan 8.190 nan 0.000 0.459 175 V N 5.051 125.240 119.914 0.458 0.000 2.555 175 V HA 0.170 4.287 4.120 -0.005 0.000 0.299 175 V C 1.441 177.657 176.094 0.203 0.000 1.012 175 V CA 1.216 63.730 62.300 0.358 0.000 1.180 175 V CB -0.291 31.604 31.823 0.120 0.000 0.887 175 V HN 1.357 nan 8.190 nan 0.000 0.476 176 G N 3.707 112.621 108.800 0.190 0.000 2.350 176 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.298 176 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.298 176 G C 0.296 175.284 174.900 0.146 0.000 1.037 176 G CA 0.448 45.625 45.100 0.129 0.000 1.074 176 G HN 1.034 nan 8.290 nan 0.000 0.511 177 S N -1.213 114.591 115.700 0.174 0.000 2.589 177 S HA 0.321 4.788 4.470 -0.005 0.000 0.265 177 S C 1.973 176.650 174.600 0.127 0.000 1.342 177 S CA 0.519 58.807 58.200 0.148 0.000 1.005 177 S CB 0.642 63.924 63.200 0.137 0.000 0.909 177 S HN 0.647 nan 8.310 nan 0.000 0.555 178 R N 1.373 121.944 120.500 0.119 0.000 2.178 178 R HA -0.178 4.159 4.340 -0.005 0.000 0.257 178 R C 1.449 177.813 176.300 0.106 0.000 1.163 178 R CA 2.022 58.187 56.100 0.108 0.000 0.981 178 R CB -0.681 29.681 30.300 0.103 0.000 0.878 178 R HN 0.736 nan 8.270 nan 0.000 0.454 179 G N -1.097 107.762 108.800 0.097 0.000 3.528 179 G HA2 0.043 4.000 3.960 -0.005 0.000 0.266 179 G HA3 0.043 4.000 3.960 -0.005 0.000 0.266 179 G C -0.023 174.924 174.900 0.079 0.000 1.004 179 G CA -0.025 45.128 45.100 0.089 0.000 0.853 179 G HN 0.269 nan 8.290 nan 0.000 0.501 180 S N -0.202 115.561 115.700 0.105 0.000 2.731 180 S HA 0.056 4.523 4.470 -0.005 0.000 0.249 180 S C 2.150 176.851 174.600 0.168 0.000 1.390 180 S CA 0.572 58.848 58.200 0.127 0.000 0.964 180 S CB 0.725 64.038 63.200 0.189 0.000 0.965 180 S HN 0.670 nan 8.310 nan 0.000 0.579 181 V N 0.169 120.196 119.914 0.188 0.000 2.599 181 V HA 0.073 4.190 4.120 -0.005 0.000 0.245 181 V C 2.172 178.371 176.094 0.175 0.000 1.046 181 V CA 1.339 63.788 62.300 0.247 0.000 1.065 181 V CB -1.147 30.733 31.823 0.094 0.000 0.703 181 V HN 0.625 nan 8.190 nan 0.000 0.464 182 V N 1.916 121.833 119.914 0.005 0.000 2.252 182 V HA -0.156 3.961 4.120 -0.005 0.000 0.249 182 V C 0.719 176.884 176.094 0.117 0.000 1.056 182 V CA 3.013 65.281 62.300 -0.054 0.000 1.022 182 V CB -2.156 29.619 31.823 -0.081 0.000 0.641 182 V HN 0.534 nan 8.190 nan 0.000 0.445 183 P HA -0.167 nan 4.420 nan 0.000 0.226 183 P C 1.603 179.057 177.300 0.257 0.000 1.153 183 P CA 1.402 64.607 63.100 0.174 0.000 0.777 183 P CB -0.062 31.733 31.700 0.159 0.000 0.794 184 F N 0.005 120.069 119.950 0.190 0.000 2.219 184 F HA 0.047 4.570 4.527 -0.006 0.000 0.294 184 F C 1.959 177.928 175.800 0.283 0.000 1.086 184 F CA 0.754 58.891 58.000 0.228 0.000 1.330 184 F CB -0.788 38.379 39.000 0.278 0.000 1.047 184 F HN -0.323 nan 8.300 nan 0.000 0.495 185 F N 1.827 121.766 119.950 -0.018 0.000 2.216 185 F HA -0.117 4.406 4.527 -0.006 0.000 0.300 185 F C 2.449 178.174 175.800 -0.125 0.000 1.085 185 F CA 1.646 59.574 58.000 -0.121 0.000 1.326 185 F CB -1.021 37.976 39.000 -0.006 0.000 1.027 185 F HN 0.095 nan 8.300 nan 0.000 0.497 186 K N 0.253 120.730 120.400 0.129 0.000 2.228 186 K HA -0.089 4.228 4.320 -0.005 0.000 0.202 186 K C 1.708 178.303 176.600 -0.009 0.000 1.051 186 K CA 1.134 57.451 56.287 0.050 0.000 0.960 186 K CB -0.333 32.201 32.500 0.057 0.000 0.743 186 K HN 0.148 nan 8.250 nan 0.000 0.458 187 K N 0.929 121.309 120.400 -0.034 0.000 2.167 187 K HA 0.054 4.371 4.320 -0.005 0.000 0.203 187 K C 2.104 178.624 176.600 -0.134 0.000 1.052 187 K CA 0.769 57.021 56.287 -0.059 0.000 0.956 187 K CB -0.080 32.406 32.500 -0.024 0.000 0.735 187 K HN 0.122 nan 8.250 nan 0.000 0.451 188 L N 0.442 121.515 121.223 -0.250 0.000 1.993 188 L HA -0.154 4.183 4.340 -0.005 0.000 0.206 188 L C 2.311 179.082 176.870 -0.164 0.000 1.074 188 L CA 0.936 55.609 54.840 -0.278 0.000 0.746 188 L CB -0.675 41.110 42.059 -0.457 0.000 0.896 188 L HN -0.076 nan 8.230 nan 0.000 0.435 189 V N -0.068 119.764 119.914 -0.137 0.000 2.469 189 V HA -0.333 3.784 4.120 -0.005 0.000 0.251 189 V C 2.463 178.523 176.094 -0.057 0.000 1.064 189 V CA 1.950 64.201 62.300 -0.083 0.000 1.066 189 V CB -0.694 31.099 31.823 -0.050 0.000 0.667 189 V HN 0.549 nan 8.190 nan 0.000 0.461 190 Q N 0.753 120.521 119.800 -0.053 0.000 2.083 190 Q HA -0.195 4.142 4.340 -0.005 0.000 0.198 190 Q C 1.683 177.661 176.000 -0.036 0.000 0.969 190 Q CA 1.785 57.568 55.803 -0.034 0.000 0.838 190 Q CB -0.123 28.601 28.738 -0.023 0.000 0.900 190 Q HN 0.659 nan 8.270 nan 0.000 0.436 191 N N 0.781 119.451 118.700 -0.050 0.000 2.484 191 N HA -0.009 4.728 4.740 -0.005 0.000 0.245 191 N C -1.195 174.286 175.510 -0.048 0.000 1.184 191 N CA 0.073 53.097 53.050 -0.043 0.000 0.884 191 N CB 0.009 38.469 38.487 -0.046 0.000 1.182 191 N HN 0.043 nan 8.380 nan 0.000 0.493 192 K N -0.669 119.703 120.400 -0.046 0.000 5.393 192 K HA -0.173 4.144 4.320 -0.005 0.000 0.381 192 K C -0.824 175.740 176.600 -0.060 0.000 1.015 192 K CA 0.644 56.904 56.287 -0.045 0.000 1.190 192 K CB -1.976 30.504 32.500 -0.033 0.000 1.752 192 K HN 0.419 nan 8.250 nan 0.000 0.409 193 A N 1.308 124.083 122.820 -0.076 0.000 2.322 193 A HA 0.586 4.903 4.320 -0.005 0.000 0.269 193 A C 1.063 178.602 177.584 -0.075 0.000 1.094 193 A CA 0.403 52.381 52.037 -0.098 0.000 0.807 193 A CB 0.514 19.432 19.000 -0.137 0.000 1.047 193 A HN 0.921 nan 8.150 nan 0.000 0.487 194 S N -0.783 114.872 115.700 -0.075 0.000 2.911 194 S HA 0.335 4.802 4.470 -0.005 0.000 0.261 194 S C -0.418 174.148 174.600 -0.056 0.000 1.021 194 S CA 0.220 58.387 58.200 -0.055 0.000 1.222 194 S CB -0.496 62.680 63.200 -0.040 0.000 1.171 194 S HN 1.045 nan 8.310 nan 0.000 0.669 195 E N 0.830 120.981 120.200 -0.081 0.000 2.649 195 E HA 0.427 4.774 4.350 -0.005 0.000 0.308 195 E C -1.811 174.712 176.600 -0.130 0.000 1.017 195 E CA -0.962 55.391 56.400 -0.078 0.000 0.848 195 E CB 0.628 30.300 29.700 -0.048 0.000 1.240 195 E HN 0.085 nan 8.360 nan 0.000 0.421 196 I N 2.926 123.409 120.570 -0.145 0.000 2.433 196 I HA 0.368 4.535 4.170 -0.005 0.000 0.292 196 I C -2.284 173.756 176.117 -0.128 0.000 1.001 196 I CA -2.722 58.425 61.300 -0.255 0.000 1.119 196 I CB 1.461 39.232 38.000 -0.382 0.000 1.289 196 I HN 0.479 nan 8.210 nan 0.000 0.438 197 P HA 0.269 nan 4.420 nan 0.000 0.276 197 P C -0.821 176.555 177.300 0.127 0.000 1.264 197 P CA -0.041 63.096 63.100 0.062 0.000 0.769 197 P CB 1.112 32.902 31.700 0.150 0.000 0.840 198 I N 3.409 124.049 120.570 0.115 0.000 2.740 198 I HA 0.252 4.419 4.170 -0.005 0.000 0.303 198 I C 1.739 177.926 176.117 0.116 0.000 1.044 198 I CA -0.651 60.739 61.300 0.149 0.000 1.064 198 I CB 1.832 39.907 38.000 0.126 0.000 1.249 198 I HN 0.348 nan 8.210 nan 0.000 0.433 199 T N -0.737 113.889 114.554 0.120 0.000 3.146 199 T HA 0.164 4.511 4.350 -0.005 0.000 0.235 199 T C 0.281 175.026 174.700 0.076 0.000 0.985 199 T CA 0.240 62.394 62.100 0.090 0.000 1.265 199 T CB 0.563 69.483 68.868 0.088 0.000 0.946 199 T HN 0.596 nan 8.240 nan 0.000 0.418 200 D N -0.842 119.609 120.400 0.086 0.000 2.661 200 D HA 0.377 5.013 4.640 -0.005 0.000 0.228 200 D C 0.862 177.216 176.300 0.091 0.000 1.183 200 D CA -0.636 53.409 54.000 0.075 0.000 0.844 200 D CB 2.304 43.140 40.800 0.060 0.000 1.555 200 D HN 0.198 nan 8.370 nan 0.000 0.453 201 I N 1.884 122.501 120.570 0.079 0.000 2.072 201 I HA -0.258 3.909 4.170 -0.005 0.000 0.235 201 I C 2.216 178.399 176.117 0.110 0.000 1.058 201 I CA 0.968 62.319 61.300 0.085 0.000 1.320 201 I CB -0.290 37.749 38.000 0.064 0.000 1.047 201 I HN 0.456 nan 8.210 nan 0.000 0.397 202 R N 1.047 121.617 120.500 0.118 0.000 2.395 202 R HA -0.042 4.295 4.340 -0.005 0.000 0.203 202 R C 0.611 177.085 176.300 0.291 0.000 1.076 202 R CA 0.235 56.446 56.100 0.184 0.000 1.059 202 R CB -0.543 29.859 30.300 0.170 0.000 0.860 202 R HN 0.228 nan 8.270 nan 0.000 0.476 203 M N 1.795 121.522 119.600 0.211 0.000 2.247 203 M HA 0.025 4.502 4.480 -0.005 0.000 0.318 203 M C -0.125 176.283 176.300 0.181 0.000 1.054 203 M CA 1.223 56.658 55.300 0.225 0.000 1.117 203 M CB 0.758 33.454 32.600 0.161 0.000 1.515 203 M HN 0.145 nan 8.290 nan 0.000 0.442 204 T N 3.798 118.426 114.554 0.125 0.000 3.012 204 T HA 0.640 4.987 4.350 -0.005 0.000 0.330 204 T C -0.727 173.915 174.700 -0.096 0.000 1.321 204 T CA -0.999 61.062 62.100 -0.065 0.000 1.067 204 T CB 2.380 70.991 68.868 -0.428 0.000 1.235 204 T HN 0.494 nan 8.240 nan 0.000 0.479 205 R N 1.083 121.488 120.500 -0.159 0.000 2.566 205 R HA 0.428 4.765 4.340 -0.005 0.000 0.271 205 R C -1.427 174.610 176.300 -0.438 0.000 1.071 205 R CA -0.745 55.185 56.100 -0.283 0.000 0.915 205 R CB 1.455 31.550 30.300 -0.342 0.000 1.228 205 R HN 0.545 nan 8.270 nan 0.000 0.449 206 F N 0.805 120.492 119.950 -0.438 0.000 2.450 206 F HA 0.283 4.810 4.527 -0.001 0.000 0.339 206 F C 0.254 175.742 175.800 -0.520 0.000 1.146 206 F CA 0.642 58.422 58.000 -0.366 0.000 1.267 206 F CB 0.644 39.452 39.000 -0.320 0.000 1.178 206 F HN 0.311 nan 8.300 nan 0.000 0.585 207 W N 4.223 125.560 121.300 0.061 0.000 2.998 207 W HA 0.700 5.356 4.660 -0.008 0.000 0.335 207 W C -1.032 175.477 176.519 -0.016 0.000 1.110 207 W CA -0.562 56.788 57.345 0.008 0.000 1.230 207 W CB 1.786 31.230 29.460 -0.027 0.000 1.405 207 W HN 0.254 nan 8.180 nan 0.000 0.493 208 I N 2.087 122.778 120.570 0.202 0.000 2.913 208 I HA 0.500 4.667 4.170 -0.005 0.000 0.302 208 I C -0.048 176.098 176.117 0.048 0.000 1.246 208 I CA -0.638 60.683 61.300 0.036 0.000 1.010 208 I CB 2.130 40.029 38.000 -0.168 0.000 1.259 208 I HN 0.432 nan 8.210 nan 0.000 0.434 209 T N 3.004 117.564 114.554 0.011 0.000 2.899 209 T HA 0.215 4.562 4.350 -0.005 0.000 0.284 209 T C 0.882 175.583 174.700 0.001 0.000 1.004 209 T CA -0.569 61.548 62.100 0.028 0.000 1.043 209 T CB 1.464 70.344 68.868 0.020 0.000 1.013 209 T HN 0.577 nan 8.240 nan 0.000 0.518 210 L N 0.826 122.076 121.223 0.045 0.000 2.042 210 L HA -0.042 4.295 4.340 -0.005 0.000 0.210 210 L C 2.193 179.089 176.870 0.043 0.000 1.076 210 L CA 1.914 56.797 54.840 0.071 0.000 0.749 210 L CB -1.014 41.097 42.059 0.086 0.000 0.893 210 L HN 0.780 nan 8.230 nan 0.000 0.432 211 D N -0.686 119.727 120.400 0.021 0.000 2.144 211 D HA -0.186 4.451 4.640 -0.005 0.000 0.199 211 D C 1.949 178.262 176.300 0.022 0.000 0.984 211 D CA 1.365 55.370 54.000 0.009 0.000 0.834 211 D CB 0.169 40.970 40.800 0.001 0.000 0.955 211 D HN 0.565 nan 8.370 nan 0.000 0.465 212 E N 0.305 120.511 120.200 0.009 0.000 2.106 212 E HA -0.076 4.271 4.350 -0.005 0.000 0.192 212 E C 2.206 178.829 176.600 0.038 0.000 0.984 212 E CA 0.755 57.161 56.400 0.010 0.000 0.806 212 E CB -0.145 29.537 29.700 -0.031 0.000 0.750 212 E HN 0.210 nan 8.360 nan 0.000 0.458 213 G N 1.076 109.856 108.800 -0.033 0.000 2.421 213 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.216 213 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.216 213 G C 1.756 176.916 174.900 0.433 0.000 1.171 213 G CA 0.799 45.905 45.100 0.009 0.000 0.775 213 G HN 0.116 nan 8.290 nan 0.000 0.543 214 V N 1.152 121.256 119.914 0.317 0.000 2.295 214 V HA -0.195 3.922 4.120 -0.005 0.000 0.246 214 V C 3.137 179.369 176.094 0.231 0.000 1.049 214 V CA 2.288 64.750 62.300 0.270 0.000 1.024 214 V CB -0.631 31.180 31.823 -0.019 0.000 0.648 214 V HN 0.369 nan 8.190 nan 0.000 0.447 215 S N -0.381 115.402 115.700 0.138 0.000 2.382 215 S HA -0.177 4.290 4.470 -0.005 0.000 0.228 215 S C 1.782 176.462 174.600 0.134 0.000 1.027 215 S CA 1.649 59.902 58.200 0.090 0.000 0.991 215 S CB -0.453 62.784 63.200 0.061 0.000 0.823 215 S HN 0.571 nan 8.310 nan 0.000 0.469 216 F N 2.419 122.395 119.950 0.044 0.000 2.134 216 F HA -0.083 4.442 4.527 -0.004 0.000 0.299 216 F C 2.148 177.943 175.800 -0.008 0.000 1.097 216 F CA 0.712 58.713 58.000 0.002 0.000 1.264 216 F CB -0.616 38.423 39.000 0.065 0.000 1.001 216 F HN -0.042 nan 8.300 nan 0.000 0.479 217 V N 0.541 120.536 119.914 0.134 0.000 2.295 217 V HA -0.311 3.805 4.120 -0.005 0.000 0.246 217 V C 2.524 178.594 176.094 -0.040 0.000 1.049 217 V CA 2.021 64.347 62.300 0.044 0.000 1.024 217 V CB -0.765 31.284 31.823 0.376 0.000 0.648 217 V HN 0.334 nan 8.190 nan 0.000 0.447 218 L N -0.553 120.714 121.223 0.073 0.000 2.083 218 L HA -0.201 4.136 4.340 -0.005 0.000 0.209 218 L C 2.567 179.341 176.870 -0.160 0.000 1.083 218 L CA 1.704 56.542 54.840 -0.003 0.000 0.752 218 L CB -0.576 41.468 42.059 -0.026 0.000 0.899 218 L HN 0.291 nan 8.230 nan 0.000 0.433 219 K N -0.592 119.665 120.400 -0.239 0.000 2.097 219 K HA -0.081 4.236 4.320 -0.005 0.000 0.205 219 K C 2.254 178.515 176.600 -0.566 0.000 1.050 219 K CA 1.351 57.434 56.287 -0.340 0.000 0.938 219 K CB -0.127 32.188 32.500 -0.308 0.000 0.718 219 K HN 0.134 nan 8.250 nan 0.000 0.442 220 S N 1.583 116.796 115.700 -0.813 0.000 2.399 220 S HA -0.077 4.390 4.470 -0.005 0.000 0.231 220 S C 1.858 176.057 174.600 -0.668 0.000 1.022 220 S CA 0.907 58.394 58.200 -1.188 0.000 0.983 220 S CB -0.181 62.185 63.200 -1.389 0.000 0.803 220 S HN 0.206 nan 8.310 nan 0.000 0.480 221 L N 1.037 122.031 121.223 -0.381 0.000 2.083 221 L HA -0.134 4.203 4.340 -0.005 0.000 0.209 221 L C 2.291 179.036 176.870 -0.208 0.000 1.083 221 L CA 1.260 55.974 54.840 -0.210 0.000 0.752 221 L CB -0.340 41.653 42.059 -0.110 0.000 0.899 221 L HN 0.281 nan 8.230 nan 0.000 0.433 222 K N -0.033 120.221 120.400 -0.243 0.000 2.217 222 K HA -0.114 4.203 4.320 -0.005 0.000 0.202 222 K C 1.935 178.389 176.600 -0.243 0.000 1.051 222 K CA 1.026 57.188 56.287 -0.208 0.000 0.952 222 K CB 0.042 32.430 32.500 -0.186 0.000 0.736 222 K HN 0.454 nan 8.250 nan 0.000 0.453 223 R N 0.857 121.159 120.500 -0.330 0.000 2.282 223 R HA 0.182 4.519 4.340 -0.005 0.000 0.195 223 R C 1.053 177.173 176.300 -0.299 0.000 0.909 223 R CA -0.144 55.764 56.100 -0.320 0.000 1.039 223 R CB -0.433 29.648 30.300 -0.363 0.000 1.015 223 R HN 0.089 nan 8.270 nan 0.000 0.513 224 M N 0.880 120.366 119.600 -0.189 0.000 2.252 224 M HA 0.130 4.607 4.480 -0.005 0.000 0.333 224 M C -0.135 176.086 176.300 -0.131 0.000 1.111 224 M CA 0.553 55.880 55.300 0.046 0.000 1.140 224 M CB 0.562 33.278 32.600 0.194 0.000 1.538 224 M HN 0.012 nan 8.290 nan 0.000 0.448 225 H N 1.636 120.839 119.070 0.222 0.000 2.681 225 H HA 0.360 4.913 4.556 -0.005 0.000 0.268 225 H C 0.665 176.086 175.328 0.155 0.000 0.967 225 H CA 0.799 56.933 56.048 0.142 0.000 1.233 225 H CB 0.865 30.691 29.762 0.106 0.000 1.445 225 H HN 1.038 nan 8.280 nan 0.000 0.494 226 G N -0.616 108.385 108.800 0.334 0.000 3.363 226 G HA2 0.207 4.164 3.960 -0.005 0.000 0.685 226 G HA3 0.207 4.164 3.960 -0.005 0.000 0.685 226 G C 0.598 175.708 174.900 0.350 0.000 1.199 226 G CA -0.078 45.175 45.100 0.254 0.000 0.946 226 G HN 0.664 nan 8.290 nan 0.000 0.558 227 G N 0.778 109.735 108.800 0.261 0.000 2.201 227 G HA2 -0.026 3.931 3.960 -0.005 0.000 0.212 227 G HA3 -0.026 3.931 3.960 -0.005 0.000 0.212 227 G C 0.193 175.092 174.900 -0.002 0.000 0.994 227 G CA 0.811 46.080 45.100 0.282 0.000 0.644 227 G HN 1.279 nan 8.290 nan 0.000 0.508 228 E N -0.088 120.012 120.200 -0.166 0.000 2.349 228 E HA 0.683 5.030 4.350 -0.005 0.000 0.262 228 E C 0.284 176.595 176.600 -0.482 0.000 1.088 228 E CA -0.259 55.830 56.400 -0.518 0.000 0.899 228 E CB 1.459 30.613 29.700 -0.910 0.000 1.044 228 E HN 0.301 nan 8.360 nan 0.000 0.420 229 I N 2.995 123.303 120.570 -0.436 0.000 2.405 229 I HA 0.211 4.378 4.170 -0.005 0.000 0.280 229 I C -0.925 175.079 176.117 -0.188 0.000 1.027 229 I CA -0.614 60.544 61.300 -0.237 0.000 1.161 229 I CB 0.346 38.277 38.000 -0.116 0.000 1.300 229 I HN 0.342 nan 8.210 nan 0.000 0.463 230 F N 5.946 125.952 119.950 0.093 0.000 2.467 230 F HA 0.296 4.819 4.527 -0.006 0.000 0.362 230 F C 0.366 176.418 175.800 0.421 0.000 1.090 230 F CA -0.331 57.808 58.000 0.231 0.000 1.202 230 F CB 0.928 39.914 39.000 -0.022 0.000 1.113 230 F HN 0.013 nan 8.300 nan 0.000 0.541 231 V N 5.828 126.173 119.914 0.719 0.000 2.443 231 V HA 0.387 4.504 4.120 -0.005 0.000 0.293 231 V C -2.262 174.123 176.094 0.485 0.000 1.021 231 V CA -1.837 60.771 62.300 0.514 0.000 0.848 231 V CB 1.929 33.995 31.823 0.406 0.000 0.998 231 V HN 0.508 nan 8.190 nan 0.000 0.424 232 P HA 0.328 nan 4.420 nan 0.000 0.288 232 P C -0.908 176.448 177.300 0.092 0.000 1.267 232 P CA -0.713 62.188 63.100 -0.332 0.000 0.815 232 P CB 1.199 32.199 31.700 -1.167 0.000 0.989 233 K N 4.070 124.578 120.400 0.180 0.000 2.338 233 K HA 0.320 4.637 4.320 -0.005 0.000 0.290 233 K C 0.426 177.156 176.600 0.217 0.000 1.069 233 K CA -0.050 56.433 56.287 0.328 0.000 0.941 233 K CB -0.231 32.374 32.500 0.176 0.000 1.023 233 K HN 0.512 nan 8.250 nan 0.000 0.477 234 I N 0.368 121.110 120.570 0.287 0.000 2.730 234 I HA 0.522 4.689 4.170 -0.005 0.000 0.298 234 I C -2.837 173.412 176.117 0.220 0.000 1.089 234 I CA -3.411 57.999 61.300 0.185 0.000 1.041 234 I CB 2.070 40.130 38.000 0.101 0.000 1.235 234 I HN 0.216 nan 8.210 nan 0.000 0.423 235 P HA 0.191 nan 4.420 nan 0.000 0.271 235 P C -0.873 176.321 177.300 -0.176 0.000 1.233 235 P CA -0.076 63.000 63.100 -0.040 0.000 0.789 235 P CB 0.658 32.365 31.700 0.010 0.000 0.951 236 S N 0.734 116.102 115.700 -0.555 0.000 2.532 236 S HA 0.720 5.187 4.470 -0.005 0.000 0.301 236 S C -0.585 173.765 174.600 -0.418 0.000 1.083 236 S CA -0.618 57.138 58.200 -0.739 0.000 1.025 236 S CB 1.032 63.381 63.200 -1.418 0.000 1.056 236 S HN 0.444 nan 8.310 nan 0.000 0.494 237 M N 2.793 122.392 119.600 -0.001 0.000 2.267 237 M HA 0.433 4.910 4.480 -0.005 0.000 0.289 237 M C -1.102 175.368 176.300 0.282 0.000 1.043 237 M CA -0.560 54.885 55.300 0.242 0.000 0.928 237 M CB 1.511 34.205 32.600 0.157 0.000 1.613 237 M HN 0.616 nan 8.290 nan 0.000 0.450 238 K N 3.656 124.261 120.400 0.341 0.000 2.326 238 K HA 0.180 4.497 4.320 -0.005 0.000 0.275 238 K C 0.809 177.521 176.600 0.186 0.000 1.018 238 K CA -0.467 55.972 56.287 0.254 0.000 0.962 238 K CB 0.846 33.480 32.500 0.223 0.000 0.953 238 K HN 0.820 nan 8.250 nan 0.000 0.475 239 M N 2.452 122.158 119.600 0.178 0.000 2.446 239 M HA -0.116 4.361 4.480 -0.005 0.000 0.263 239 M C 1.450 177.829 176.300 0.131 0.000 1.066 239 M CA 1.350 56.746 55.300 0.160 0.000 1.087 239 M CB -1.171 31.534 32.600 0.175 0.000 1.406 239 M HN 0.732 nan 8.290 nan 0.000 0.459 240 T N 1.109 115.734 114.554 0.118 0.000 2.595 240 T HA -0.167 4.180 4.350 -0.005 0.000 0.264 240 T C 1.203 175.951 174.700 0.079 0.000 1.058 240 T CA 2.021 64.178 62.100 0.096 0.000 1.166 240 T CB -0.457 68.457 68.868 0.075 0.000 0.863 240 T HN 0.377 nan 8.240 nan 0.000 0.415 241 D N 0.985 121.422 120.400 0.063 0.000 2.218 241 D HA -0.036 4.601 4.640 -0.005 0.000 0.204 241 D C 1.855 178.160 176.300 0.009 0.000 0.976 241 D CA 0.223 54.245 54.000 0.036 0.000 0.853 241 D CB -0.357 40.464 40.800 0.034 0.000 0.939 241 D HN 0.126 nan 8.370 nan 0.000 0.481 242 L N 0.659 121.879 121.223 -0.005 0.000 2.017 242 L HA -0.049 4.288 4.340 -0.005 0.000 0.208 242 L C 2.010 178.864 176.870 -0.027 0.000 1.073 242 L CA 1.702 56.484 54.840 -0.097 0.000 0.745 242 L CB -0.727 41.241 42.059 -0.152 0.000 0.894 242 L HN 0.035 nan 8.230 nan 0.000 0.432 243 A N -0.038 122.857 122.820 0.126 0.000 1.970 243 A HA -0.158 4.159 4.320 -0.005 0.000 0.216 243 A C 2.253 179.945 177.584 0.180 0.000 1.170 243 A CA 1.418 53.649 52.037 0.324 0.000 0.645 243 A CB -0.565 18.676 19.000 0.402 0.000 0.816 243 A HN 0.649 nan 8.150 nan 0.000 0.447 244 K N -0.392 120.068 120.400 0.100 0.000 2.097 244 K HA 0.120 4.437 4.320 -0.005 0.000 0.205 244 K C 1.785 178.410 176.600 0.042 0.000 1.050 244 K CA 1.314 57.637 56.287 0.060 0.000 0.938 244 K CB -0.394 32.131 32.500 0.041 0.000 0.718 244 K HN 0.211 nan 8.250 nan 0.000 0.442 245 A N 0.792 123.627 122.820 0.025 0.000 2.208 245 A HA 0.084 4.401 4.320 -0.005 0.000 0.209 245 A C 1.716 179.305 177.584 0.009 0.000 1.161 245 A CA 0.426 52.465 52.037 0.003 0.000 0.782 245 A CB -0.054 18.930 19.000 -0.026 0.000 0.816 245 A HN 0.340 nan 8.150 nan 0.000 0.477 246 L N -2.527 118.725 121.223 0.047 0.000 2.858 246 L HA 0.633 4.970 4.340 -0.005 0.000 0.251 246 L C 0.510 177.446 176.870 0.110 0.000 1.149 246 L CA 0.915 55.800 54.840 0.076 0.000 0.955 246 L CB 0.509 42.624 42.059 0.093 0.000 1.289 246 L HN 0.356 nan 8.230 nan 0.000 0.542 247 A N 0.080 122.954 122.820 0.090 0.000 2.778 247 A HA 0.415 4.732 4.320 -0.005 0.000 0.249 247 A C -2.354 175.250 177.584 0.032 0.000 1.317 247 A CA -0.155 51.911 52.037 0.048 0.000 1.170 247 A CB -0.343 18.675 19.000 0.030 0.000 1.341 247 A HN 0.071 nan 8.150 nan 0.000 0.785 248 P HA 0.019 nan 4.420 nan 0.000 0.249 248 P C 0.224 177.527 177.300 0.006 0.000 1.229 248 P CA 0.547 63.657 63.100 0.017 0.000 0.788 248 P CB 0.265 31.974 31.700 0.015 0.000 1.072 249 N N 0.203 118.902 118.700 -0.001 0.000 2.280 249 N HA 0.039 4.776 4.740 -0.005 0.000 0.192 249 N C 0.657 176.157 175.510 -0.015 0.000 1.109 249 N CA 0.598 53.644 53.050 -0.008 0.000 0.855 249 N CB 0.441 38.922 38.487 -0.010 0.000 0.974 249 N HN 0.305 nan 8.380 nan 0.000 0.482 250 T N -1.123 113.419 114.554 -0.020 0.000 2.907 250 T HA 0.520 4.867 4.350 -0.005 0.000 0.292 250 T C -2.816 171.867 174.700 -0.028 0.000 1.043 250 T CA -1.626 60.455 62.100 -0.032 0.000 1.003 250 T CB 2.894 71.728 68.868 -0.057 0.000 1.084 250 T HN -0.188 nan 8.240 nan 0.000 0.483 251 P HA 0.440 nan 4.420 nan 0.000 0.279 251 P C -0.666 176.617 177.300 -0.028 0.000 1.282 251 P CA -0.303 62.786 63.100 -0.018 0.000 0.788 251 P CB 0.628 32.320 31.700 -0.014 0.000 1.139 252 T N -3.262 111.286 114.554 -0.010 0.000 2.971 252 T HA 0.440 4.787 4.350 -0.005 0.000 0.304 252 T C -0.788 173.918 174.700 0.010 0.000 1.038 252 T CA -0.927 61.168 62.100 -0.007 0.000 1.007 252 T CB 1.618 70.498 68.868 0.019 0.000 1.055 252 T HN 0.437 nan 8.240 nan 0.000 0.451 253 K N 3.318 123.724 120.400 0.010 0.000 2.185 253 K HA 0.510 4.827 4.320 -0.005 0.000 0.269 253 K C -0.077 176.544 176.600 0.036 0.000 0.987 253 K CA -1.086 55.213 56.287 0.020 0.000 0.865 253 K CB 0.820 33.329 32.500 0.015 0.000 1.090 253 K HN 0.711 nan 8.250 nan 0.000 0.450 254 I N 7.914 128.507 120.570 0.038 0.000 2.501 254 I HA -0.011 4.156 4.170 -0.005 0.000 0.305 254 I C 0.888 177.032 176.117 0.045 0.000 1.197 254 I CA -0.088 61.241 61.300 0.047 0.000 1.793 254 I CB -1.042 36.983 38.000 0.042 0.000 1.521 254 I HN 0.541 nan 8.210 nan 0.000 0.843 255 I N 0.937 121.538 120.570 0.052 0.000 3.292 255 I HA 0.287 4.454 4.170 -0.005 0.000 0.279 255 I C 1.111 177.257 176.117 0.048 0.000 1.268 255 I CA -0.301 61.029 61.300 0.050 0.000 1.342 255 I CB 0.224 38.259 38.000 0.060 0.000 1.366 255 I HN 0.366 nan 8.210 nan 0.000 0.615 256 G N 3.587 112.413 108.800 0.043 0.000 2.491 256 G HA2 0.265 4.222 3.960 -0.005 0.000 0.242 256 G HA3 0.265 4.222 3.960 -0.005 0.000 0.242 256 G C -0.207 174.719 174.900 0.043 0.000 1.266 256 G CA -0.698 44.426 45.100 0.040 0.000 0.844 256 G HN 0.827 nan 8.290 nan 0.000 0.571 257 I N 1.748 122.340 120.570 0.037 0.000 2.598 257 I HA 0.114 4.281 4.170 -0.005 0.000 0.284 257 I C 1.012 177.149 176.117 0.034 0.000 1.140 257 I CA -0.643 60.678 61.300 0.035 0.000 1.420 257 I CB 0.309 38.324 38.000 0.025 0.000 1.387 257 I HN 0.494 nan 8.210 nan 0.000 0.553 258 R N 6.855 127.375 120.500 0.034 0.000 2.817 258 R HA 0.114 4.451 4.340 -0.005 0.000 0.264 258 R C -2.245 174.075 176.300 0.033 0.000 1.009 258 R CA -0.963 55.159 56.100 0.037 0.000 1.133 258 R CB -0.346 29.965 30.300 0.018 0.000 1.013 258 R HN 0.485 nan 8.270 nan 0.000 0.453 259 P HA 0.033 nan 4.420 nan 0.000 0.271 259 P C 0.101 177.406 177.300 0.009 0.000 1.233 259 P CA 0.718 63.832 63.100 0.022 0.000 0.764 259 P CB 0.755 32.472 31.700 0.028 0.000 0.825 260 G N 1.829 110.627 108.800 -0.004 0.000 2.147 260 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.244 260 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.244 260 G C 0.050 174.954 174.900 0.007 0.000 1.005 260 G CA -0.157 44.943 45.100 -0.001 0.000 0.713 260 G HN 0.614 nan 8.290 nan 0.000 0.515 261 E N 0.239 120.442 120.200 0.005 0.000 2.231 261 E HA 0.583 4.930 4.350 -0.005 0.000 0.277 261 E C 0.456 177.057 176.600 0.001 0.000 0.999 261 E CA -0.767 55.636 56.400 0.005 0.000 0.827 261 E CB 0.657 30.361 29.700 0.008 0.000 1.101 261 E HN 0.305 nan 8.360 nan 0.000 0.393 262 K N 3.196 123.599 120.400 0.004 0.000 2.132 262 K HA 0.299 4.616 4.320 -0.005 0.000 0.241 262 K C 0.894 177.498 176.600 0.006 0.000 1.000 262 K CA -0.576 55.708 56.287 -0.005 0.000 0.911 262 K CB 1.052 33.552 32.500 0.001 0.000 1.093 262 K HN 0.531 nan 8.250 nan 0.000 0.460 263 L N 0.209 121.416 121.223 -0.028 0.000 2.145 263 L HA 0.038 4.375 4.340 -0.005 0.000 0.201 263 L C 0.508 177.503 176.870 0.208 0.000 1.075 263 L CA 0.922 55.761 54.840 -0.002 0.000 0.773 263 L CB 0.025 41.957 42.059 -0.212 0.000 0.936 263 L HN 0.537 nan 8.230 nan 0.000 0.451 264 H N -0.211 118.829 119.070 -0.050 0.000 2.600 264 H HA 0.298 4.849 4.556 -0.008 0.000 0.357 264 H C -0.703 174.617 175.328 -0.013 0.000 1.106 264 H CA -1.134 54.886 56.048 -0.047 0.000 1.193 264 H CB 1.880 31.581 29.762 -0.102 0.000 1.594 264 H HN -0.055 nan 8.280 nan 0.000 0.526 265 E N 2.324 122.608 120.200 0.141 0.000 2.266 265 E HA 0.208 4.555 4.350 -0.005 0.000 0.277 265 E C -0.329 176.397 176.600 0.210 0.000 1.018 265 E CA -0.618 55.862 56.400 0.134 0.000 0.840 265 E CB 2.576 32.352 29.700 0.127 0.000 1.082 265 E HN 0.212 nan 8.360 nan 0.000 0.395 266 V N 3.187 123.157 119.914 0.093 0.000 2.539 266 V HA 0.150 4.267 4.120 -0.005 0.000 0.292 266 V C 0.765 176.802 176.094 -0.094 0.000 1.045 266 V CA -0.327 62.002 62.300 0.049 0.000 0.945 266 V CB 1.506 33.329 31.823 0.001 0.000 0.993 266 V HN 0.690 nan 8.190 nan 0.000 0.464 267 M N 3.869 123.355 119.600 -0.190 0.000 2.838 267 M HA 0.479 4.956 4.480 -0.005 0.000 0.251 267 M C 0.099 176.304 176.300 -0.157 0.000 1.393 267 M CA 1.497 56.581 55.300 -0.360 0.000 1.196 267 M CB 0.599 32.696 32.600 -0.838 0.000 1.276 267 M HN 0.474 nan 8.290 nan 0.000 0.541 268 I N 1.335 121.843 120.570 -0.102 0.000 2.476 268 I HA 0.352 4.519 4.170 -0.005 0.000 0.281 268 I C -2.394 173.638 176.117 -0.142 0.000 1.040 268 I CA -2.087 59.147 61.300 -0.109 0.000 1.094 268 I CB 1.744 39.672 38.000 -0.120 0.000 1.219 268 I HN -0.034 nan 8.210 nan 0.000 0.450 269 P HA 0.007 nan 4.420 nan 0.000 0.266 269 P C 0.594 177.842 177.300 -0.087 0.000 1.195 269 P CA -0.047 63.003 63.100 -0.083 0.000 0.768 269 P CB 0.866 32.529 31.700 -0.062 0.000 0.838 270 K N 2.740 123.098 120.400 -0.070 0.000 2.103 270 K HA -0.197 4.120 4.320 -0.005 0.000 0.207 270 K C 0.972 177.577 176.600 0.009 0.000 1.048 270 K CA 1.514 57.774 56.287 -0.045 0.000 0.930 270 K CB -0.201 32.285 32.500 -0.023 0.000 0.716 270 K HN 0.411 nan 8.250 nan 0.000 0.444 271 D N 0.530 120.940 120.400 0.016 0.000 2.378 271 D HA -0.080 4.557 4.640 -0.005 0.000 0.227 271 D C 0.487 176.837 176.300 0.082 0.000 1.012 271 D CA 0.893 54.935 54.000 0.070 0.000 0.905 271 D CB 0.317 41.148 40.800 0.050 0.000 0.895 271 D HN 0.431 nan 8.370 nan 0.000 0.532 272 E N -0.631 119.539 120.200 -0.050 0.000 2.583 272 E HA 0.100 4.447 4.350 -0.005 0.000 0.213 272 E C 1.542 177.963 176.600 -0.299 0.000 0.989 272 E CA -0.151 56.099 56.400 -0.250 0.000 0.991 272 E CB 0.687 30.285 29.700 -0.171 0.000 1.040 272 E HN -0.053 nan 8.360 nan 0.000 0.481 273 S N 1.082 116.726 115.700 -0.095 0.000 2.365 273 S HA -0.244 4.223 4.470 -0.005 0.000 0.225 273 S C 1.744 176.330 174.600 -0.023 0.000 1.039 273 S CA 2.041 60.248 58.200 0.013 0.000 1.033 273 S CB -0.511 62.764 63.200 0.123 0.000 0.887 273 S HN 0.613 nan 8.310 nan 0.000 0.447 274 H N 0.651 119.745 119.070 0.040 0.000 2.539 274 H HA 0.048 4.601 4.556 -0.005 0.000 0.292 274 H C 1.367 176.711 175.328 0.027 0.000 1.069 274 H CA 1.148 57.213 56.048 0.029 0.000 1.244 274 H CB -0.466 29.306 29.762 0.017 0.000 1.365 274 H HN 0.360 nan 8.280 nan 0.000 0.575 275 L N -0.391 120.644 121.223 -0.313 0.000 2.609 275 L HA 0.418 4.755 4.340 -0.005 0.000 0.230 275 L C 1.196 178.030 176.870 -0.061 0.000 1.087 275 L CA -0.012 54.723 54.840 -0.176 0.000 0.874 275 L CB 0.142 42.030 42.059 -0.284 0.000 1.114 275 L HN 0.340 nan 8.230 nan 0.000 0.488 276 A N 1.301 124.100 122.820 -0.035 0.000 2.401 276 A HA 0.574 4.891 4.320 -0.005 0.000 0.259 276 A C -0.482 177.164 177.584 0.104 0.000 1.103 276 A CA 0.020 52.092 52.037 0.059 0.000 0.789 276 A CB 0.194 19.232 19.000 0.064 0.000 1.035 276 A HN 0.204 nan 8.150 nan 0.000 0.491 277 L N 2.000 123.338 121.223 0.190 0.000 2.376 277 L HA 0.414 4.751 4.340 -0.005 0.000 0.275 277 L C 0.162 177.120 176.870 0.145 0.000 0.987 277 L CA -0.352 54.553 54.840 0.108 0.000 0.828 277 L CB 1.856 44.003 42.059 0.147 0.000 1.249 277 L HN 0.936 nan 8.230 nan 0.000 0.409 278 E N 2.503 122.644 120.200 -0.099 0.000 2.277 278 E HA 0.569 4.916 4.350 -0.005 0.000 0.274 278 E C -1.405 174.761 176.600 -0.723 0.000 1.022 278 E CA -0.299 55.912 56.400 -0.315 0.000 0.853 278 E CB 1.138 30.671 29.700 -0.279 0.000 1.086 278 E HN 0.327 nan 8.360 nan 0.000 0.397 279 F N 0.837 120.362 119.950 -0.708 0.000 2.764 279 F HA 0.224 4.748 4.527 -0.005 0.000 0.347 279 F C 1.477 176.970 175.800 -0.511 0.000 1.151 279 F CA -0.773 56.837 58.000 -0.650 0.000 1.021 279 F CB 0.938 39.190 39.000 -1.246 0.000 1.438 279 F HN 0.574 nan 8.300 nan 0.000 0.516 280 E N 0.110 120.260 120.200 -0.084 0.000 2.017 280 E HA -0.183 4.164 4.350 -0.005 0.000 0.193 280 E C 0.316 176.890 176.600 -0.043 0.000 0.997 280 E CA 1.932 58.303 56.400 -0.049 0.000 0.804 280 E CB 0.039 29.769 29.700 0.049 0.000 0.757 280 E HN 0.519 nan 8.360 nan 0.000 0.448 281 D N -1.199 119.250 120.400 0.081 0.000 2.431 281 D HA 0.152 4.789 4.640 -0.005 0.000 0.213 281 D C -0.323 176.129 176.300 0.254 0.000 1.130 281 D CA 0.017 54.105 54.000 0.148 0.000 0.834 281 D CB 0.569 41.497 40.800 0.214 0.000 0.985 281 D HN 0.122 nan 8.370 nan 0.000 0.504 282 F N -1.502 118.452 119.950 0.007 0.000 2.817 282 F HA 0.632 5.156 4.527 -0.005 0.000 0.317 282 F C -1.894 173.924 175.800 0.030 0.000 1.168 282 F CA -1.445 56.609 58.000 0.090 0.000 0.911 282 F CB 0.855 40.064 39.000 0.348 0.000 1.337 282 F HN -0.366 nan 8.300 nan 0.000 0.464 283 F N 1.430 121.651 119.950 0.452 0.000 2.579 283 F HA 0.769 5.292 4.527 -0.006 0.000 0.324 283 F C -0.544 175.564 175.800 0.513 0.000 1.058 283 F CA -1.105 57.108 58.000 0.354 0.000 0.944 283 F CB 2.219 41.383 39.000 0.275 0.000 1.245 283 F HN 0.379 nan 8.300 nan 0.000 0.477 284 I N 3.213 124.153 120.570 0.616 0.000 2.478 284 I HA 0.368 4.535 4.170 -0.005 0.000 0.287 284 I C -1.066 175.151 176.117 0.167 0.000 1.042 284 I CA -0.447 61.061 61.300 0.347 0.000 1.067 284 I CB 1.823 40.044 38.000 0.369 0.000 1.233 284 I HN 0.356 nan 8.210 nan 0.000 0.431 285 I N 6.480 127.059 120.570 0.015 0.000 2.304 285 I HA 0.231 4.398 4.170 -0.005 0.000 0.291 285 I C 0.199 176.207 176.117 -0.182 0.000 1.018 285 I CA -0.435 60.831 61.300 -0.057 0.000 1.260 285 I CB 0.947 38.910 38.000 -0.063 0.000 1.390 285 I HN 0.520 nan 8.210 nan 0.000 0.475 286 Q N 6.974 126.659 119.800 -0.192 0.000 2.368 286 Q HA 0.268 4.605 4.340 -0.005 0.000 0.237 286 Q C -2.244 173.620 176.000 -0.226 0.000 0.987 286 Q CA -1.632 53.979 55.803 -0.320 0.000 0.896 286 Q CB 0.189 28.827 28.738 -0.165 0.000 1.241 286 Q HN 0.350 nan 8.270 nan 0.000 0.485 287 P HA -0.074 nan 4.420 nan 0.000 0.268 287 P C 0.165 177.381 177.300 -0.141 0.000 1.205 287 P CA 0.256 63.260 63.100 -0.160 0.000 0.771 287 P CB 0.631 32.196 31.700 -0.225 0.000 0.858 288 T N 1.887 116.378 114.554 -0.104 0.000 3.023 288 T HA 0.048 4.395 4.350 -0.005 0.000 0.266 288 T C 0.908 175.558 174.700 -0.084 0.000 1.093 288 T CA 0.345 62.409 62.100 -0.059 0.000 1.129 288 T CB -0.671 68.179 68.868 -0.030 0.000 0.899 288 T HN 0.365 nan 8.240 nan 0.000 0.491 289 I N -0.924 119.552 120.570 -0.157 0.000 2.793 289 I HA 0.659 4.826 4.170 -0.005 0.000 0.313 289 I C -0.534 175.361 176.117 -0.370 0.000 0.998 289 I CA -1.037 60.146 61.300 -0.195 0.000 1.140 289 I CB 1.925 39.838 38.000 -0.145 0.000 1.327 289 I HN -0.221 nan 8.210 nan 0.000 0.491 290 S N 2.413 117.943 115.700 -0.283 0.000 2.454 290 S HA 0.627 5.094 4.470 -0.005 0.000 0.306 290 S C -0.525 173.944 174.600 -0.218 0.000 1.100 290 S CA -0.471 57.555 58.200 -0.290 0.000 1.087 290 S CB 0.988 64.124 63.200 -0.106 0.000 1.019 290 S HN 0.384 nan 8.310 nan 0.000 0.480 291 F N 1.589 121.577 119.950 0.062 0.000 2.291 291 F HA 0.366 4.890 4.527 -0.005 0.000 0.305 291 F C 2.095 177.914 175.800 0.032 0.000 1.171 291 F CA -0.861 57.171 58.000 0.053 0.000 1.090 291 F CB 0.176 39.220 39.000 0.073 0.000 1.436 291 F HN 0.425 nan 8.300 nan 0.000 0.509 292 Q N -0.402 119.556 119.800 0.262 0.000 1.965 292 Q HA -0.075 4.262 4.340 -0.005 0.000 0.200 292 Q C 0.817 176.879 176.000 0.103 0.000 0.981 292 Q CA 1.493 57.370 55.803 0.123 0.000 0.834 292 Q CB -0.964 27.815 28.738 0.068 0.000 0.900 292 Q HN 0.564 nan 8.270 nan 0.000 0.426 293 T N 3.069 117.687 114.554 0.107 0.000 2.853 293 T HA 0.383 4.730 4.350 -0.005 0.000 0.317 293 T C -2.453 172.309 174.700 0.104 0.000 1.059 293 T CA -2.105 60.037 62.100 0.070 0.000 0.954 293 T CB 0.694 69.578 68.868 0.027 0.000 0.994 293 T HN -0.147 nan 8.240 nan 0.000 0.479 294 P HA 0.223 nan 4.420 nan 0.000 0.271 294 P C -0.551 176.726 177.300 -0.039 0.000 1.233 294 P CA -0.217 62.921 63.100 0.065 0.000 0.795 294 P CB 0.464 32.176 31.700 0.020 0.000 0.936 295 K N 0.855 121.148 120.400 -0.179 0.000 2.435 295 K HA 0.302 4.619 4.320 -0.005 0.000 0.251 295 K C -1.161 175.087 176.600 -0.586 0.000 0.954 295 K CA -0.648 55.355 56.287 -0.473 0.000 0.820 295 K CB 1.685 33.734 32.500 -0.752 0.000 1.292 295 K HN 0.305 nan 8.250 nan 0.000 0.436 296 D N 1.391 121.470 120.400 -0.536 0.000 2.524 296 D HA 0.142 4.779 4.640 -0.005 0.000 0.222 296 D C 0.074 176.218 176.300 -0.260 0.000 1.142 296 D CA -0.262 53.557 54.000 -0.302 0.000 0.973 296 D CB -0.050 40.657 40.800 -0.156 0.000 1.025 296 D HN 0.307 nan 8.370 nan 0.000 0.519 297 Y N 0.812 121.141 120.300 0.049 0.000 2.651 297 Y HA -0.130 4.418 4.550 -0.005 0.000 0.296 297 Y C 2.614 178.707 175.900 0.322 0.000 1.150 297 Y CA 1.175 59.404 58.100 0.215 0.000 1.348 297 Y CB -0.772 37.810 38.460 0.204 0.000 0.983 297 Y HN 0.415 nan 8.280 nan 0.000 0.555 298 T N -2.653 112.085 114.554 0.306 0.000 2.951 298 T HA -0.028 4.319 4.350 -0.005 0.000 0.268 298 T C 0.539 175.440 174.700 0.336 0.000 1.073 298 T CA 0.682 62.934 62.100 0.254 0.000 1.134 298 T CB -0.246 68.690 68.868 0.113 0.000 0.884 298 T HN 0.167 nan 8.240 nan 0.000 0.479 299 L N 2.796 124.222 121.223 0.338 0.000 2.342 299 L HA 0.422 4.759 4.340 -0.005 0.000 0.276 299 L C 0.591 177.748 176.870 0.477 0.000 0.997 299 L CA -0.997 54.063 54.840 0.367 0.000 0.838 299 L CB 1.937 44.147 42.059 0.252 0.000 1.224 299 L HN 0.266 nan 8.230 nan 0.000 0.416 300 T N -1.229 113.582 114.554 0.428 0.000 2.701 300 T HA 0.131 4.478 4.350 -0.005 0.000 0.303 300 T C 1.145 175.874 174.700 0.048 0.000 1.030 300 T CA -0.520 61.724 62.100 0.240 0.000 1.010 300 T CB 0.971 69.899 68.868 0.101 0.000 1.007 300 T HN 0.381 nan 8.240 nan 0.000 0.532 301 K N 0.159 120.440 120.400 -0.199 0.000 2.362 301 K HA 0.119 4.436 4.320 -0.005 0.000 0.200 301 K C 1.482 177.883 176.600 -0.332 0.000 1.046 301 K CA 0.665 56.807 56.287 -0.240 0.000 0.952 301 K CB -0.493 31.852 32.500 -0.259 0.000 0.753 301 K HN 0.593 nan 8.250 nan 0.000 0.466 302 L N 0.860 121.955 121.223 -0.213 0.000 2.728 302 L HA 0.101 4.438 4.340 -0.005 0.000 0.235 302 L C -0.343 176.511 176.870 -0.027 0.000 1.197 302 L CA -0.159 54.590 54.840 -0.152 0.000 0.992 302 L CB -0.571 41.447 42.059 -0.068 0.000 1.263 302 L HN 0.276 nan 8.230 nan 0.000 0.484 303 H N -0.690 118.439 119.070 0.100 0.000 2.776 303 H HA -0.174 4.379 4.556 -0.005 0.000 0.300 303 H C 0.175 175.595 175.328 0.152 0.000 1.161 303 H CA 0.600 56.719 56.048 0.119 0.000 1.147 303 H CB -1.680 28.131 29.762 0.082 0.000 1.366 303 H HN 0.559 nan 8.280 nan 0.000 0.397 304 E N 0.913 121.278 120.200 0.276 0.000 2.249 304 E HA 0.355 4.702 4.350 -0.005 0.000 0.280 304 E C 0.540 177.402 176.600 0.438 0.000 1.016 304 E CA -0.660 55.940 56.400 0.335 0.000 0.830 304 E CB 1.424 31.346 29.700 0.369 0.000 1.081 304 E HN 0.052 nan 8.360 nan 0.000 0.395 305 K N 1.239 121.820 120.400 0.301 0.000 2.130 305 K HA 0.519 4.836 4.320 -0.005 0.000 0.268 305 K C -0.641 175.852 176.600 -0.179 0.000 0.983 305 K CA -0.400 55.976 56.287 0.149 0.000 0.893 305 K CB 1.523 34.052 32.500 0.049 0.000 1.066 305 K HN 0.549 nan 8.250 nan 0.000 0.450 306 G N 2.824 111.295 108.800 -0.548 0.000 2.524 306 G HA2 0.456 4.413 3.960 -0.005 0.000 0.310 306 G HA3 0.456 4.413 3.960 -0.005 0.000 0.310 306 G C -1.594 172.944 174.900 -0.604 0.000 1.279 306 G CA -0.793 43.481 45.100 -1.376 0.000 0.974 306 G HN 0.659 nan 8.290 nan 0.000 0.484 307 Q N 0.780 120.278 119.800 -0.504 0.000 2.342 307 Q HA 0.520 4.857 4.340 -0.005 0.000 0.267 307 Q C -0.603 175.285 176.000 -0.187 0.000 1.038 307 Q CA -0.998 54.650 55.803 -0.257 0.000 0.832 307 Q CB 2.430 31.048 28.738 -0.200 0.000 1.323 307 Q HN 0.362 nan 8.270 nan 0.000 0.448 308 K N 0.904 121.244 120.400 -0.099 0.000 2.494 308 K HA 0.104 4.421 4.320 -0.005 0.000 0.273 308 K C 0.457 177.021 176.600 -0.059 0.000 0.970 308 K CA -0.023 56.237 56.287 -0.045 0.000 0.963 308 K CB 0.422 32.917 32.500 -0.009 0.000 0.913 308 K HN 0.575 nan 8.250 nan 0.000 0.502 309 V N -1.000 118.892 119.914 -0.037 0.000 3.513 309 V HA 0.585 4.702 4.120 -0.005 0.000 0.297 309 V C 0.105 176.187 176.094 -0.019 0.000 1.058 309 V CA -1.002 61.243 62.300 -0.092 0.000 1.003 309 V CB 1.078 32.797 31.823 -0.175 0.000 1.236 309 V HN 0.802 nan 8.190 nan 0.000 0.436 310 A N 0.636 123.452 122.820 -0.006 0.000 2.450 310 A HA 0.507 4.824 4.320 -0.005 0.000 0.255 310 A C -1.357 176.299 177.584 0.120 0.000 1.096 310 A CA -1.033 51.042 52.037 0.064 0.000 0.778 310 A CB -0.347 18.705 19.000 0.086 0.000 1.031 310 A HN 0.832 nan 8.150 nan 0.000 0.494 311 P HA -0.122 nan 4.420 nan 0.000 0.231 311 P C 0.237 177.600 177.300 0.105 0.000 1.154 311 P CA 1.637 64.798 63.100 0.101 0.000 0.762 311 P CB 0.177 31.919 31.700 0.070 0.000 0.790 312 D N -3.495 116.975 120.400 0.117 0.000 2.527 312 D HA 0.013 4.650 4.640 -0.005 0.000 0.224 312 D C 0.279 176.652 176.300 0.121 0.000 1.217 312 D CA -0.516 53.543 54.000 0.098 0.000 0.819 312 D CB -0.553 40.293 40.800 0.077 0.000 1.061 312 D HN 0.040 nan 8.370 nan 0.000 0.515 313 F N 2.630 122.580 119.950 0.001 0.000 2.545 313 F HA 0.292 4.815 4.527 -0.007 0.000 0.348 313 F C 0.145 175.932 175.800 -0.021 0.000 1.163 313 F CA 0.056 58.044 58.000 -0.020 0.000 1.331 313 F CB 0.670 39.638 39.000 -0.054 0.000 1.138 313 F HN -0.060 nan 8.300 nan 0.000 0.602 314 E N 5.243 124.737 120.200 -1.176 0.000 2.428 314 E HA 0.058 4.405 4.350 -0.005 0.000 0.307 314 E C -2.009 174.065 176.600 -0.877 0.000 0.902 314 E CA -0.499 55.397 56.400 -0.840 0.000 0.799 314 E CB 0.468 29.992 29.700 -0.294 0.000 1.351 314 E HN 0.796 nan 8.360 nan 0.000 0.392 315 Y N 3.815 123.540 120.300 -0.958 0.000 2.616 315 Y HA 0.223 4.769 4.550 -0.007 0.000 0.350 315 Y C -0.570 175.324 175.900 -0.009 0.000 1.119 315 Y CA -0.206 57.656 58.100 -0.397 0.000 1.467 315 Y CB 0.523 38.831 38.460 -0.253 0.000 1.287 315 Y HN 0.369 nan 8.280 nan 0.000 0.504 316 S N 1.357 117.210 115.700 0.255 0.000 2.718 316 S HA 0.084 4.551 4.470 -0.005 0.000 0.300 316 S C 0.914 175.566 174.600 0.086 0.000 1.117 316 S CA -0.445 57.913 58.200 0.263 0.000 1.002 316 S CB 1.740 65.134 63.200 0.324 0.000 1.092 316 S HN 0.762 nan 8.310 nan 0.000 0.542 317 S N 0.870 116.449 115.700 -0.203 0.000 2.489 317 S HA -0.115 4.352 4.470 -0.005 0.000 0.228 317 S C 1.354 175.625 174.600 -0.549 0.000 0.995 317 S CA 0.782 58.394 58.200 -0.982 0.000 0.934 317 S CB -0.504 62.158 63.200 -0.897 0.000 0.771 317 S HN 0.908 nan 8.310 nan 0.000 0.522 318 H N 1.848 120.713 119.070 -0.342 0.000 2.595 318 H HA 0.208 4.759 4.556 -0.008 0.000 0.265 318 H C 0.836 176.232 175.328 0.113 0.000 0.953 318 H CA 0.694 56.658 56.048 -0.139 0.000 1.197 318 H CB -0.643 29.031 29.762 -0.147 0.000 1.438 318 H HN 0.612 nan 8.280 nan 0.000 0.531 319 N N 0.763 119.210 118.700 -0.422 0.000 2.321 319 N HA -0.005 4.732 4.740 -0.005 0.000 0.242 319 N C -0.553 174.976 175.510 0.031 0.000 1.141 319 N CA -0.326 52.577 53.050 -0.246 0.000 0.864 319 N CB -0.162 38.118 38.487 -0.345 0.000 1.100 319 N HN 0.152 nan 8.380 nan 0.000 0.510 320 N N 1.086 119.808 118.700 0.036 0.000 2.508 320 N HA 0.138 4.875 4.740 -0.005 0.000 0.285 320 N C 1.031 176.673 175.510 0.220 0.000 1.144 320 N CA -0.504 52.590 53.050 0.073 0.000 0.978 320 N CB 0.890 39.249 38.487 -0.213 0.000 1.180 320 N HN 0.177 nan 8.380 nan 0.000 0.484 321 N N 1.470 120.303 118.700 0.221 0.000 2.409 321 N HA -0.062 4.675 4.740 -0.005 0.000 0.174 321 N C -0.619 175.104 175.510 0.354 0.000 1.037 321 N CA 0.477 53.722 53.050 0.326 0.000 0.898 321 N CB 0.055 38.667 38.487 0.208 0.000 1.010 321 N HN 0.599 nan 8.380 nan 0.000 0.445 322 Q N 0.130 119.989 119.800 0.099 0.000 2.288 322 Q HA 0.227 4.564 4.340 -0.005 0.000 0.258 322 Q C -1.384 174.497 176.000 -0.198 0.000 0.957 322 Q CA -0.018 55.821 55.803 0.059 0.000 0.919 322 Q CB 0.672 29.437 28.738 0.045 0.000 1.185 322 Q HN 0.272 nan 8.270 nan 0.000 0.408 323 W N 3.679 125.007 121.300 0.046 0.000 2.968 323 W HA 0.338 5.006 4.660 0.014 0.000 0.337 323 W C -0.938 175.595 176.519 0.023 0.000 1.060 323 W CA -0.759 56.603 57.345 0.029 0.000 1.240 323 W CB 0.923 30.391 29.460 0.012 0.000 1.370 323 W HN 0.459 nan 8.180 nan 0.000 0.459 324 L N 2.084 123.416 121.223 0.181 0.000 2.281 324 L HA 0.555 4.892 4.340 -0.005 0.000 0.285 324 L C 0.770 177.691 176.870 0.084 0.000 1.074 324 L CA -0.685 54.214 54.840 0.098 0.000 0.817 324 L CB 0.607 42.684 42.059 0.030 0.000 1.168 324 L HN 0.366 nan 8.230 nan 0.000 0.434 325 E N 4.013 124.252 120.200 0.065 0.000 2.392 325 E HA 0.195 4.542 4.350 -0.005 0.000 0.259 325 E C -2.188 174.412 176.600 -0.000 0.000 1.108 325 E CA -2.225 54.199 56.400 0.039 0.000 0.916 325 E CB 0.147 29.866 29.700 0.031 0.000 0.989 325 E HN 0.446 nan 8.360 nan 0.000 0.432 326 P HA -0.148 nan 4.420 nan 0.000 0.224 326 P C 0.347 177.628 177.300 -0.032 0.000 1.142 326 P CA 1.244 64.326 63.100 -0.029 0.000 0.778 326 P CB 0.250 31.942 31.700 -0.015 0.000 0.764 327 D N -0.307 120.081 120.400 -0.019 0.000 2.092 327 D HA -0.114 4.523 4.640 -0.005 0.000 0.203 327 D C 1.386 177.671 176.300 -0.026 0.000 0.978 327 D CA 1.241 55.230 54.000 -0.017 0.000 0.861 327 D CB -0.866 39.930 40.800 -0.006 0.000 1.005 327 D HN 0.117 nan 8.370 nan 0.000 0.450 328 D N 0.532 120.919 120.400 -0.021 0.000 2.239 328 D HA -0.152 4.485 4.640 -0.005 0.000 0.202 328 D C 1.936 178.206 176.300 -0.049 0.000 0.993 328 D CA 0.295 54.280 54.000 -0.025 0.000 0.874 328 D CB -0.154 40.638 40.800 -0.012 0.000 0.922 328 D HN 0.025 nan 8.370 nan 0.000 0.464 329 L N 0.260 121.437 121.223 -0.076 0.000 1.989 329 L HA -0.128 4.209 4.340 -0.005 0.000 0.211 329 L C 1.835 178.647 176.870 -0.098 0.000 1.071 329 L CA 1.598 56.362 54.840 -0.127 0.000 0.749 329 L CB -0.526 41.427 42.059 -0.176 0.000 0.890 329 L HN 0.115 nan 8.230 nan 0.000 0.431 330 L N -0.661 120.521 121.223 -0.069 0.000 2.265 330 L HA -0.206 4.131 4.340 -0.005 0.000 0.215 330 L C 2.165 179.014 176.870 -0.036 0.000 1.117 330 L CA 1.051 55.862 54.840 -0.048 0.000 0.782 330 L CB -0.501 41.539 42.059 -0.032 0.000 0.914 330 L HN 0.289 nan 8.230 nan 0.000 0.441 331 K N 0.190 120.569 120.400 -0.035 0.000 2.525 331 K HA 0.080 4.397 4.320 -0.005 0.000 0.192 331 K C 0.091 176.677 176.600 -0.024 0.000 1.029 331 K CA 0.357 56.630 56.287 -0.024 0.000 1.029 331 K CB 0.049 32.537 32.500 -0.019 0.000 0.814 331 K HN 0.289 nan 8.250 nan 0.000 0.503 332 L N 2.219 123.420 121.223 -0.035 0.000 2.301 332 L HA 0.325 4.662 4.340 -0.005 0.000 0.278 332 L C -0.079 176.777 176.870 -0.024 0.000 1.022 332 L CA -0.553 54.269 54.840 -0.030 0.000 0.854 332 L CB 0.884 42.915 42.059 -0.047 0.000 1.226 332 L HN 0.092 nan 8.230 nan 0.000 0.429 333 L N 0.000 121.217 121.223 -0.010 0.000 2.949 333 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 333 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 333 L CB 0.000 42.060 42.059 0.001 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502