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 3ii0_1_B DATA FIRST_RESID 15 DATA SEQUENCE PVLVFKLTAD FREDPDPRKV NLGVGAYRTD DCHPWVLPVV KKVEQKIAND DATA SEQUENCE NSLNHEYLPI LGLAEFRSCA SRLALGDDSP ALKEKRVGGV QSLGGTGALR DATA SEQUENCE IGADFLARWY NGTNNKNTPV YVSSPTWENH NAVFSAAGFK DIRSYRYWDA DATA SEQUENCE EKRGLDLQGF LNDLENAPEF SIVVLHACAH NPTGIDPTPE QWKQIASVMK DATA SEQUENCE HRFLFPFFDS AYQGFASGNL ERDAWAIRYF VSEGFEFFCA QSFSKNFGLY DATA SEQUENCE NERVGNLTVV GKEPESILQV LSQMEKIVRI TWSNPPAQGA RIVASTLSNP DATA SEQUENCE ELFEEWTGNV KTMADRILTM RSELRARLEA LKTPGTWNHI TDQIGMFSFT DATA SEQUENCE GLNPKQVEYL VNEKHIYLLP SGRINVSGLT TKNLDYVATS IHEAVTKIAE DATA SEQUENCE NLYFQ 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 15 P HA 0.000 nan 4.420 nan 0.000 0.216 15 P C 0.000 177.186 177.300 -0.190 0.000 1.155 15 P CA 0.000 62.985 63.100 -0.191 0.000 0.800 15 P CB 0.000 31.556 31.700 -0.239 0.000 0.726 16 V N -1.841 118.015 119.914 -0.097 0.000 3.043 16 V HA 0.270 4.391 4.120 0.002 0.000 0.357 16 V C 1.491 177.557 176.094 -0.047 0.000 1.372 16 V CA -0.215 62.061 62.300 -0.040 0.000 1.214 16 V CB 0.340 32.214 31.823 0.085 0.000 1.224 16 V HN 0.034 nan 8.190 nan 0.000 0.507 17 L N 1.578 122.741 121.223 -0.100 0.000 1.989 17 L HA -0.089 4.252 4.340 0.002 0.000 0.211 17 L C 2.701 179.536 176.870 -0.059 0.000 1.071 17 L CA 2.965 57.767 54.840 -0.063 0.000 0.749 17 L CB -0.373 41.641 42.059 -0.074 0.000 0.890 17 L HN 0.497 nan 8.230 nan 0.000 0.431 18 V N -3.888 115.930 119.914 -0.161 0.000 2.490 18 V HA -0.272 3.849 4.120 0.002 0.000 0.250 18 V C 2.323 178.423 176.094 0.010 0.000 1.061 18 V CA 1.784 64.017 62.300 -0.112 0.000 1.064 18 V CB -1.406 30.322 31.823 -0.159 0.000 0.670 18 V HN 0.363 nan 8.190 nan 0.000 0.461 19 F N 0.739 120.724 119.950 0.058 0.000 2.186 19 F HA -0.024 4.504 4.527 0.001 0.000 0.299 19 F C 2.578 178.407 175.800 0.049 0.000 1.090 19 F CA 1.442 59.474 58.000 0.054 0.000 1.307 19 F CB -0.244 38.787 39.000 0.051 0.000 1.019 19 F HN 0.178 nan 8.300 nan 0.000 0.489 20 K N 1.430 121.951 120.400 0.201 0.000 2.057 20 K HA -0.129 4.192 4.320 0.002 0.000 0.207 20 K C 1.886 178.569 176.600 0.138 0.000 1.049 20 K CA 1.257 57.628 56.287 0.140 0.000 0.931 20 K CB -0.735 31.825 32.500 0.100 0.000 0.714 20 K HN 0.228 nan 8.250 nan 0.000 0.440 21 L N 0.304 121.611 121.223 0.139 0.000 2.013 21 L HA -0.253 4.088 4.340 0.002 0.000 0.212 21 L C 2.073 179.015 176.870 0.121 0.000 1.073 21 L CA 2.120 57.064 54.840 0.175 0.000 0.753 21 L CB -0.722 41.436 42.059 0.165 0.000 0.890 21 L HN 0.340 nan 8.230 nan 0.000 0.432 22 T N -0.317 114.311 114.554 0.124 0.000 2.684 22 T HA -0.203 4.148 4.350 0.002 0.000 0.267 22 T C 1.893 176.664 174.700 0.119 0.000 1.036 22 T CA 1.349 63.520 62.100 0.118 0.000 1.148 22 T CB -0.285 68.677 68.868 0.157 0.000 0.863 22 T HN 0.494 nan 8.240 nan 0.000 0.436 23 A N 2.001 124.884 122.820 0.105 0.000 1.902 23 A HA -0.173 4.147 4.320 0.002 0.000 0.217 23 A C 2.110 179.712 177.584 0.031 0.000 1.181 23 A CA 1.841 53.917 52.037 0.065 0.000 0.623 23 A CB -0.686 18.356 19.000 0.069 0.000 0.818 23 A HN 0.364 nan 8.150 nan 0.000 0.443 24 D N -0.972 119.457 120.400 0.049 0.000 2.117 24 D HA -0.153 4.488 4.640 0.002 0.000 0.197 24 D C 1.616 177.830 176.300 -0.143 0.000 0.987 24 D CA 1.454 55.484 54.000 0.049 0.000 0.829 24 D CB -0.538 40.395 40.800 0.221 0.000 0.961 24 D HN 0.514 nan 8.370 nan 0.000 0.460 25 F N 1.992 121.593 119.950 -0.582 0.000 2.126 25 F HA -0.153 4.375 4.527 0.002 0.000 0.299 25 F C 2.241 177.844 175.800 -0.327 0.000 1.096 25 F CA 1.426 58.915 58.000 -0.852 0.000 1.255 25 F CB -0.009 38.510 39.000 -0.802 0.000 0.997 25 F HN -0.206 nan 8.300 nan 0.000 0.479 26 R N 0.055 120.377 120.500 -0.296 0.000 2.081 26 R HA -0.126 4.215 4.340 0.002 0.000 0.235 26 R C 2.131 178.268 176.300 -0.273 0.000 1.131 26 R CA 1.680 57.596 56.100 -0.307 0.000 0.960 26 R CB -0.677 29.579 30.300 -0.074 0.000 0.856 26 R HN 0.282 nan 8.270 nan 0.000 0.436 27 E N 0.518 120.615 120.200 -0.172 0.000 2.427 27 E HA -0.060 4.291 4.350 0.002 0.000 0.196 27 E C -0.007 176.526 176.600 -0.112 0.000 1.028 27 E CA 0.108 56.443 56.400 -0.110 0.000 0.864 27 E CB -0.263 29.411 29.700 -0.044 0.000 0.813 27 E HN 0.261 nan 8.360 nan 0.000 0.514 28 D N 0.873 121.182 120.400 -0.152 0.000 2.401 28 D HA 0.007 4.648 4.640 0.002 0.000 0.254 28 D C -1.476 174.732 176.300 -0.153 0.000 1.192 28 D CA -2.003 51.950 54.000 -0.079 0.000 0.885 28 D CB 1.477 42.305 40.800 0.047 0.000 1.147 28 D HN 0.078 nan 8.370 nan 0.000 0.478 29 P HA -0.023 nan 4.420 nan 0.000 0.236 29 P C 0.245 177.439 177.300 -0.176 0.000 1.177 29 P CA -0.007 63.013 63.100 -0.133 0.000 0.773 29 P CB 0.304 31.949 31.700 -0.091 0.000 0.878 30 D N 1.980 122.220 120.400 -0.266 0.000 2.450 30 D HA 0.004 4.645 4.640 0.002 0.000 0.247 30 D C -1.162 174.997 176.300 -0.234 0.000 1.162 30 D CA -1.388 52.395 54.000 -0.361 0.000 0.879 30 D CB 1.353 41.617 40.800 -0.894 0.000 1.163 30 D HN 0.080 nan 8.370 nan 0.000 0.472 31 P HA -0.038 nan 4.420 nan 0.000 0.230 31 P C 0.790 178.004 177.300 -0.144 0.000 1.158 31 P CA 0.574 63.592 63.100 -0.137 0.000 0.769 31 P CB 0.294 31.925 31.700 -0.114 0.000 0.807 32 R N 0.546 120.936 120.500 -0.183 0.000 2.299 32 R HA 0.049 4.390 4.340 0.002 0.000 0.197 32 R C 1.104 177.359 176.300 -0.075 0.000 0.971 32 R CA 0.039 55.970 56.100 -0.281 0.000 1.030 32 R CB -0.317 29.714 30.300 -0.448 0.000 0.932 32 R HN 0.378 nan 8.270 nan 0.000 0.477 33 K N 0.888 121.334 120.400 0.076 0.000 2.414 33 K HA 0.169 4.490 4.320 0.002 0.000 0.272 33 K C -0.526 176.346 176.600 0.453 0.000 0.993 33 K CA -0.035 56.457 56.287 0.341 0.000 0.964 33 K CB 1.015 33.696 32.500 0.302 0.000 0.925 33 K HN -0.242 nan 8.250 nan 0.000 0.487 34 V N 1.830 122.063 119.914 0.532 0.000 2.686 34 V HA 0.137 4.258 4.120 0.002 0.000 0.306 34 V C -0.994 175.152 176.094 0.086 0.000 1.065 34 V CA -1.126 61.353 62.300 0.298 0.000 0.894 34 V CB 1.721 33.673 31.823 0.215 0.000 1.004 34 V HN 0.882 nan 8.190 nan 0.000 0.424 35 N N 4.085 122.487 118.700 -0.496 0.000 2.437 35 N HA 0.426 5.167 4.740 0.002 0.000 0.243 35 N C -0.214 175.154 175.510 -0.238 0.000 1.041 35 N CA -0.217 52.434 53.050 -0.665 0.000 0.940 35 N CB 0.957 38.605 38.487 -1.398 0.000 1.133 35 N HN 0.716 nan 8.380 nan 0.000 0.506 36 L N 2.341 123.530 121.223 -0.056 0.000 3.110 36 L HA 0.382 4.723 4.340 0.002 0.000 0.266 36 L C 1.548 178.457 176.870 0.064 0.000 1.257 36 L CA -0.390 54.458 54.840 0.012 0.000 1.038 36 L CB 0.584 42.669 42.059 0.043 0.000 1.395 36 L HN 0.529 nan 8.230 nan 0.000 0.566 37 G N 0.116 108.943 108.800 0.045 0.000 2.583 37 G HA2 -0.028 3.933 3.960 0.002 0.000 0.215 37 G HA3 -0.028 3.933 3.960 0.002 0.000 0.215 37 G C 0.481 175.461 174.900 0.133 0.000 1.481 37 G CA 0.017 45.166 45.100 0.082 0.000 0.948 37 G HN -0.032 nan 8.290 nan 0.000 0.511 38 V N 1.913 121.899 119.914 0.120 0.000 2.788 38 V HA 0.433 4.554 4.120 0.002 0.000 0.307 38 V C 1.270 177.527 176.094 0.271 0.000 1.069 38 V CA 0.370 62.781 62.300 0.185 0.000 1.173 38 V CB 0.928 32.859 31.823 0.180 0.000 0.925 38 V HN 0.535 nan 8.190 nan 0.000 0.492 39 G N 6.126 115.188 108.800 0.437 0.000 2.924 39 G HA2 0.511 4.472 3.960 0.002 0.000 0.273 39 G HA3 0.511 4.472 3.960 0.002 0.000 0.273 39 G C 0.044 175.088 174.900 0.239 0.000 0.734 39 G CA 0.336 45.638 45.100 0.337 0.000 2.065 39 G HN 1.403 nan 8.290 nan 0.000 0.580 40 A N 2.000 124.901 122.820 0.135 0.000 2.330 40 A HA 0.590 4.911 4.320 0.002 0.000 0.313 40 A C -0.781 176.882 177.584 0.132 0.000 1.124 40 A CA -0.851 51.226 52.037 0.067 0.000 0.774 40 A CB 0.997 19.871 19.000 -0.210 0.000 1.198 40 A HN 0.558 nan 8.150 nan 0.000 0.465 41 Y N 3.185 123.614 120.300 0.215 0.000 2.610 41 Y HA 0.353 4.904 4.550 0.001 0.000 0.332 41 Y C 0.390 176.389 175.900 0.164 0.000 1.201 41 Y CA 0.795 59.023 58.100 0.213 0.000 1.465 41 Y CB 0.466 39.147 38.460 0.369 0.000 1.283 41 Y HN 0.618 nan 8.280 nan 0.000 0.563 42 R N 3.139 123.260 120.500 -0.632 0.000 2.807 42 R HA 0.303 4.644 4.340 0.002 0.000 0.276 42 R C -0.213 175.621 176.300 -0.777 0.000 0.979 42 R CA -0.578 55.248 56.100 -0.456 0.000 0.928 42 R CB 1.389 31.536 30.300 -0.255 0.000 1.191 42 R HN 0.857 nan 8.270 nan 0.000 0.471 43 T N -2.581 111.787 114.554 -0.310 0.000 2.766 43 T HA -0.008 4.343 4.350 0.002 0.000 0.295 43 T C 1.009 175.575 174.700 -0.223 0.000 1.024 43 T CA -0.327 61.631 62.100 -0.236 0.000 1.018 43 T CB 0.610 69.436 68.868 -0.069 0.000 1.002 43 T HN 0.521 nan 8.240 nan 0.000 0.532 44 D N -0.410 119.889 120.400 -0.168 0.000 2.311 44 D HA -0.093 4.548 4.640 0.002 0.000 0.212 44 D C 0.972 177.194 176.300 -0.130 0.000 0.972 44 D CA 0.904 54.825 54.000 -0.132 0.000 0.887 44 D CB -0.164 40.580 40.800 -0.094 0.000 0.915 44 D HN 0.537 nan 8.370 nan 0.000 0.497 45 D N -0.811 119.500 120.400 -0.148 0.000 2.325 45 D HA 0.011 4.652 4.640 0.002 0.000 0.225 45 D C 0.560 176.579 176.300 -0.469 0.000 1.096 45 D CA 0.029 53.887 54.000 -0.236 0.000 0.844 45 D CB -0.060 40.649 40.800 -0.151 0.000 0.925 45 D HN 0.169 nan 8.370 nan 0.000 0.513 46 C N 2.285 121.395 119.300 -0.318 0.000 4.432 46 C HA -0.189 4.272 4.460 0.002 0.000 0.294 46 C C 0.022 174.844 174.990 -0.279 0.000 1.398 46 C CA -0.011 58.848 59.018 -0.266 0.000 1.988 46 C CB -2.434 25.193 27.740 -0.189 0.000 1.251 46 C HN 0.399 nan 8.230 nan 0.000 0.791 47 H N -0.073 119.007 119.070 0.016 0.000 2.567 47 H HA 0.495 5.052 4.556 0.001 0.000 0.345 47 H C -2.034 173.356 175.328 0.104 0.000 1.169 47 H CA -1.932 54.154 56.048 0.063 0.000 1.227 47 H CB 0.652 30.467 29.762 0.088 0.000 1.607 47 H HN 0.174 nan 8.280 nan 0.000 0.534 48 P HA -0.101 nan 4.420 nan 0.000 0.267 48 P C -0.471 177.082 177.300 0.421 0.000 1.200 48 P CA 0.170 63.435 63.100 0.276 0.000 0.772 48 P CB 0.541 32.358 31.700 0.195 0.000 0.855 49 W N 4.242 125.707 121.300 0.276 0.000 2.393 49 W HA 0.379 5.040 4.660 0.001 0.000 0.315 49 W C -1.450 175.211 176.519 0.237 0.000 1.009 49 W CA -0.666 56.843 57.345 0.273 0.000 1.313 49 W CB 0.783 30.475 29.460 0.387 0.000 1.269 49 W HN 0.004 nan 8.180 nan 0.000 0.420 50 V N 7.744 127.630 119.914 -0.048 0.000 2.470 50 V HA 0.020 4.141 4.120 0.002 0.000 0.276 50 V C 0.566 176.263 176.094 -0.660 0.000 1.040 50 V CA -0.482 61.697 62.300 -0.202 0.000 1.008 50 V CB 0.091 31.865 31.823 -0.082 0.000 0.990 50 V HN 0.270 nan 8.190 nan 0.000 0.477 51 L N 9.027 129.849 121.223 -0.669 0.000 2.490 51 L HA 0.140 4.481 4.340 0.002 0.000 0.274 51 L C -1.130 175.421 176.870 -0.533 0.000 1.201 51 L CA -0.590 53.682 54.840 -0.947 0.000 0.869 51 L CB 0.122 41.886 42.059 -0.492 0.000 1.123 51 L HN 0.413 nan 8.230 nan 0.000 0.484 52 P HA -0.180 nan 4.420 nan 0.000 0.216 52 P C 1.807 179.050 177.300 -0.095 0.000 1.150 52 P CA 0.838 63.838 63.100 -0.168 0.000 0.843 52 P CB 0.224 31.899 31.700 -0.042 0.000 0.787 53 V N -0.542 119.325 119.914 -0.079 0.000 2.490 53 V HA -0.187 3.934 4.120 0.002 0.000 0.250 53 V C 2.113 178.206 176.094 -0.003 0.000 1.061 53 V CA 1.753 64.047 62.300 -0.009 0.000 1.064 53 V CB -0.768 31.083 31.823 0.047 0.000 0.670 53 V HN -0.080 nan 8.190 nan 0.000 0.461 54 V N -0.029 119.867 119.914 -0.030 0.000 2.379 54 V HA -0.163 3.958 4.120 0.002 0.000 0.245 54 V C 2.594 178.673 176.094 -0.025 0.000 1.044 54 V CA 1.951 64.249 62.300 -0.002 0.000 1.036 54 V CB -0.673 31.158 31.823 0.012 0.000 0.664 54 V HN 0.497 nan 8.190 nan 0.000 0.453 55 K N 0.400 120.769 120.400 -0.052 0.000 2.063 55 K HA -0.260 4.061 4.320 0.002 0.000 0.208 55 K C 2.182 178.771 176.600 -0.019 0.000 1.048 55 K CA 1.650 57.916 56.287 -0.035 0.000 0.928 55 K CB -0.294 32.182 32.500 -0.040 0.000 0.713 55 K HN 0.393 nan 8.250 nan 0.000 0.442 56 K N 1.103 121.494 120.400 -0.015 0.000 2.025 56 K HA -0.089 4.231 4.320 0.002 0.000 0.207 56 K C 2.103 178.701 176.600 -0.004 0.000 1.049 56 K CA 0.917 57.201 56.287 -0.005 0.000 0.933 56 K CB 0.098 32.599 32.500 0.003 0.000 0.714 56 K HN -0.121 nan 8.250 nan 0.000 0.438 57 V N 1.733 121.646 119.914 -0.002 0.000 2.427 57 V HA -0.201 3.920 4.120 0.002 0.000 0.248 57 V C 1.923 178.006 176.094 -0.019 0.000 1.051 57 V CA 1.771 64.066 62.300 -0.007 0.000 1.048 57 V CB -0.402 31.420 31.823 -0.003 0.000 0.666 57 V HN 0.386 nan 8.190 nan 0.000 0.456 58 E N -0.478 119.711 120.200 -0.019 0.000 2.097 58 E HA -0.270 4.081 4.350 0.002 0.000 0.196 58 E C 2.399 178.988 176.600 -0.018 0.000 1.000 58 E CA 1.309 57.696 56.400 -0.021 0.000 0.804 58 E CB -0.121 29.569 29.700 -0.018 0.000 0.740 58 E HN 0.529 nan 8.360 nan 0.000 0.454 59 Q N 0.604 120.396 119.800 -0.014 0.000 2.079 59 Q HA -0.111 4.230 4.340 0.002 0.000 0.200 59 Q C 1.966 177.957 176.000 -0.014 0.000 0.974 59 Q CA 1.137 56.933 55.803 -0.012 0.000 0.840 59 Q CB -0.093 28.641 28.738 -0.007 0.000 0.898 59 Q HN 0.259 nan 8.270 nan 0.000 0.430 60 K N 0.292 120.683 120.400 -0.015 0.000 2.057 60 K HA -0.078 4.243 4.320 0.002 0.000 0.207 60 K C 2.236 178.820 176.600 -0.026 0.000 1.049 60 K CA 0.962 57.239 56.287 -0.018 0.000 0.931 60 K CB -0.181 32.310 32.500 -0.015 0.000 0.714 60 K HN 0.174 nan 8.250 nan 0.000 0.440 61 I N 1.131 121.682 120.570 -0.032 0.000 2.163 61 I HA -0.293 3.878 4.170 0.002 0.000 0.243 61 I C 2.547 178.640 176.117 -0.039 0.000 1.085 61 I CA 1.214 62.488 61.300 -0.043 0.000 1.347 61 I CB -0.434 37.536 38.000 -0.049 0.000 1.044 61 I HN 0.152 nan 8.210 nan 0.000 0.408 62 A N 0.752 123.555 122.820 -0.028 0.000 1.933 62 A HA -0.188 4.133 4.320 0.002 0.000 0.218 62 A C 1.957 179.528 177.584 -0.022 0.000 1.175 62 A CA 1.770 53.794 52.037 -0.022 0.000 0.628 62 A CB -0.558 18.433 19.000 -0.014 0.000 0.814 62 A HN 0.455 nan 8.150 nan 0.000 0.444 63 N N 0.081 118.768 118.700 -0.022 0.000 2.422 63 N HA -0.036 4.705 4.740 0.002 0.000 0.181 63 N C -0.260 175.236 175.510 -0.025 0.000 1.080 63 N CA 0.384 53.423 53.050 -0.020 0.000 0.893 63 N CB 0.010 38.488 38.487 -0.015 0.000 0.973 63 N HN 0.419 nan 8.380 nan 0.000 0.456 64 D N 1.152 121.532 120.400 -0.033 0.000 2.393 64 D HA 0.109 4.750 4.640 0.002 0.000 0.232 64 D C 0.511 176.783 176.300 -0.048 0.000 1.192 64 D CA -0.187 53.790 54.000 -0.038 0.000 0.882 64 D CB 0.124 40.898 40.800 -0.043 0.000 1.038 64 D HN -0.091 nan 8.370 nan 0.000 0.499 65 N N 1.476 120.153 118.700 -0.040 0.000 2.515 65 N HA -0.118 4.623 4.740 0.002 0.000 0.185 65 N C 1.505 176.985 175.510 -0.049 0.000 1.109 65 N CA 0.270 53.294 53.050 -0.042 0.000 0.903 65 N CB 0.222 38.691 38.487 -0.030 0.000 0.969 65 N HN 0.447 nan 8.380 nan 0.000 0.450 66 S N -0.098 115.573 115.700 -0.049 0.000 2.522 66 S HA 0.058 4.529 4.470 0.002 0.000 0.227 66 S C 0.841 175.397 174.600 -0.072 0.000 0.986 66 S CA -0.051 58.118 58.200 -0.051 0.000 0.929 66 S CB -0.213 62.962 63.200 -0.042 0.000 0.769 66 S HN 0.130 nan 8.310 nan 0.000 0.529 67 L N 3.218 124.384 121.223 -0.095 0.000 2.349 67 L HA 0.410 4.751 4.340 0.002 0.000 0.275 67 L C 0.301 177.054 176.870 -0.195 0.000 1.115 67 L CA -0.690 54.068 54.840 -0.137 0.000 0.820 67 L CB 0.508 42.476 42.059 -0.152 0.000 1.135 67 L HN 0.412 nan 8.230 nan 0.000 0.445 68 N N -0.058 118.520 118.700 -0.203 0.000 2.906 68 N HA 0.295 5.035 4.740 0.002 0.000 0.327 68 N C -0.145 175.167 175.510 -0.330 0.000 1.344 68 N CA -0.721 52.195 53.050 -0.223 0.000 0.823 68 N CB 0.612 39.039 38.487 -0.100 0.000 1.351 68 N HN 0.370 nan 8.380 nan 0.000 0.604 69 H N -1.222 117.808 119.070 -0.066 0.000 2.475 69 H HA 0.305 4.862 4.556 0.002 0.000 0.276 69 H C -0.478 174.779 175.328 -0.119 0.000 1.126 69 H CA -0.297 55.700 56.048 -0.084 0.000 1.023 69 H CB 0.248 29.956 29.762 -0.090 0.000 1.669 69 H HN 0.495 nan 8.280 nan 0.000 0.573 70 E N 0.681 120.871 120.200 -0.017 0.000 2.390 70 E HA -0.005 4.346 4.350 0.002 0.000 0.261 70 E C -0.108 176.485 176.600 -0.011 0.000 1.076 70 E CA -0.307 56.055 56.400 -0.063 0.000 0.905 70 E CB 0.797 30.485 29.700 -0.021 0.000 0.984 70 E HN 0.157 nan 8.360 nan 0.000 0.427 71 Y N 0.714 121.033 120.300 0.033 0.000 2.904 71 Y HA -0.129 4.422 4.550 0.002 0.000 0.336 71 Y C 1.134 177.048 175.900 0.025 0.000 1.263 71 Y CA 0.489 58.608 58.100 0.032 0.000 1.547 71 Y CB -0.088 38.391 38.460 0.032 0.000 1.272 71 Y HN 0.247 nan 8.280 nan 0.000 0.596 72 L N 5.751 127.096 121.223 0.204 0.000 2.466 72 L HA 0.228 4.569 4.340 0.002 0.000 0.257 72 L C -1.804 175.134 176.870 0.114 0.000 1.189 72 L CA -1.970 52.942 54.840 0.119 0.000 0.813 72 L CB 0.047 42.155 42.059 0.082 0.000 1.118 72 L HN 0.436 nan 8.230 nan 0.000 0.471 73 P HA 0.020 nan 4.420 nan 0.000 0.267 73 P C 0.945 178.282 177.300 0.062 0.000 1.201 73 P CA 0.072 63.206 63.100 0.056 0.000 0.775 73 P CB 0.538 32.264 31.700 0.044 0.000 0.854 74 I N 0.878 121.469 120.570 0.036 0.000 2.145 74 I HA -0.286 3.885 4.170 0.002 0.000 0.244 74 I C 1.804 177.973 176.117 0.088 0.000 1.075 74 I CA 1.786 63.111 61.300 0.042 0.000 1.332 74 I CB -0.431 37.568 38.000 -0.002 0.000 1.033 74 I HN 0.372 nan 8.210 nan 0.000 0.410 75 L N -0.147 121.118 121.223 0.070 0.000 2.492 75 L HA 0.216 4.557 4.340 0.002 0.000 0.223 75 L C 1.039 177.980 176.870 0.119 0.000 1.132 75 L CA 0.322 55.215 54.840 0.087 0.000 0.850 75 L CB -0.596 41.491 42.059 0.045 0.000 0.966 75 L HN 0.504 nan 8.230 nan 0.000 0.454 76 G N 0.210 109.075 108.800 0.109 0.000 2.434 76 G HA2 -0.152 3.809 3.960 0.002 0.000 0.671 76 G HA3 -0.152 3.809 3.960 0.002 0.000 0.671 76 G C -1.228 173.730 174.900 0.096 0.000 1.280 76 G CA -0.818 44.349 45.100 0.111 0.000 0.975 76 G HN -0.091 nan 8.290 nan 0.000 0.510 77 L N 1.355 122.635 121.223 0.095 0.000 2.477 77 L HA 0.601 4.942 4.340 0.002 0.000 0.272 77 L C 1.949 178.884 176.870 0.109 0.000 1.157 77 L CA 1.490 56.378 54.840 0.080 0.000 0.889 77 L CB 0.664 42.750 42.059 0.045 0.000 1.158 77 L HN 1.697 nan 8.230 nan 0.000 0.473 78 A N 4.049 126.901 122.820 0.052 0.000 1.865 78 A HA -0.197 4.124 4.320 0.002 0.000 0.217 78 A C 2.042 179.628 177.584 0.003 0.000 1.191 78 A CA 1.734 53.785 52.037 0.023 0.000 0.623 78 A CB -0.672 18.332 19.000 0.006 0.000 0.826 78 A HN 0.923 nan 8.150 nan 0.000 0.444 79 E N -1.375 118.828 120.200 0.004 0.000 2.097 79 E HA -0.238 4.113 4.350 0.002 0.000 0.196 79 E C 1.770 178.352 176.600 -0.031 0.000 1.000 79 E CA 1.576 57.964 56.400 -0.020 0.000 0.804 79 E CB -0.263 29.427 29.700 -0.017 0.000 0.740 79 E HN 0.636 nan 8.360 nan 0.000 0.454 80 F N 1.324 121.201 119.950 -0.122 0.000 2.102 80 F HA -0.131 4.397 4.527 0.001 0.000 0.298 80 F C 2.228 177.948 175.800 -0.133 0.000 1.105 80 F CA 1.638 59.535 58.000 -0.173 0.000 1.239 80 F CB -0.148 38.735 39.000 -0.194 0.000 0.991 80 F HN -0.137 nan 8.300 nan 0.000 0.474 81 R N 0.168 120.514 120.500 -0.258 0.000 2.081 81 R HA -0.119 4.222 4.340 0.002 0.000 0.235 81 R C 2.397 178.530 176.300 -0.278 0.000 1.131 81 R CA 1.673 57.583 56.100 -0.316 0.000 0.960 81 R CB -0.731 29.534 30.300 -0.059 0.000 0.856 81 R HN 0.269 nan 8.270 nan 0.000 0.436 82 S N 0.353 115.944 115.700 -0.182 0.000 2.348 82 S HA -0.184 4.287 4.470 0.002 0.000 0.221 82 S C 2.194 176.694 174.600 -0.166 0.000 1.033 82 S CA 1.339 59.454 58.200 -0.141 0.000 1.010 82 S CB -0.432 62.710 63.200 -0.097 0.000 0.891 82 S HN 0.423 nan 8.310 nan 0.000 0.442 83 C N 1.892 121.071 119.300 -0.202 0.000 2.413 83 C HA -0.012 4.449 4.460 0.002 0.000 0.277 83 C C 3.101 177.971 174.990 -0.200 0.000 1.265 83 C CA 0.496 59.401 59.018 -0.187 0.000 1.752 83 C CB -1.630 25.994 27.740 -0.194 0.000 1.998 83 C HN 0.681 nan 8.230 nan 0.000 0.489 84 A N 0.282 122.878 122.820 -0.372 0.000 1.877 84 A HA -0.149 4.172 4.320 0.002 0.000 0.216 84 A C 2.273 179.831 177.584 -0.044 0.000 1.186 84 A CA 2.328 54.229 52.037 -0.227 0.000 0.620 84 A CB -0.742 17.929 19.000 -0.548 0.000 0.822 84 A HN 0.558 nan 8.150 nan 0.000 0.443 85 S N -1.078 114.558 115.700 -0.107 0.000 2.406 85 S HA -0.074 4.397 4.470 0.002 0.000 0.228 85 S C 2.038 176.621 174.600 -0.029 0.000 1.020 85 S CA 0.946 59.112 58.200 -0.056 0.000 0.965 85 S CB -0.275 62.877 63.200 -0.081 0.000 0.798 85 S HN 0.598 nan 8.310 nan 0.000 0.488 86 R N 0.701 121.175 120.500 -0.042 0.000 2.096 86 R HA -0.065 4.276 4.340 0.002 0.000 0.235 86 R C 2.277 178.592 176.300 0.024 0.000 1.127 86 R CA 1.092 57.177 56.100 -0.025 0.000 0.968 86 R CB -0.409 29.858 30.300 -0.054 0.000 0.861 86 R HN 0.335 nan 8.270 nan 0.000 0.440 87 L N 0.504 121.770 121.223 0.072 0.000 2.046 87 L HA -0.097 4.244 4.340 0.002 0.000 0.208 87 L C 2.195 179.149 176.870 0.140 0.000 1.077 87 L CA 2.132 57.078 54.840 0.176 0.000 0.747 87 L CB -0.505 41.738 42.059 0.306 0.000 0.896 87 L HN 0.188 nan 8.230 nan 0.000 0.432 88 A N -0.670 122.204 122.820 0.090 0.000 1.873 88 A HA -0.083 4.238 4.320 0.002 0.000 0.215 88 A C 2.139 179.733 177.584 0.017 0.000 1.186 88 A CA 1.934 53.997 52.037 0.043 0.000 0.616 88 A CB -0.715 18.299 19.000 0.024 0.000 0.823 88 A HN 0.486 nan 8.150 nan 0.000 0.442 89 L N -1.519 119.714 121.223 0.016 0.000 2.477 89 L HA 0.342 4.683 4.340 0.002 0.000 0.220 89 L C 1.068 177.940 176.870 0.004 0.000 1.106 89 L CA 0.355 55.197 54.840 0.004 0.000 0.851 89 L CB -0.532 41.525 42.059 -0.002 0.000 0.994 89 L HN 0.594 nan 8.230 nan 0.000 0.462 90 G N 0.522 109.332 108.800 0.017 0.000 2.895 90 G HA2 -0.185 3.776 3.960 0.002 0.000 0.686 90 G HA3 -0.185 3.776 3.960 0.002 0.000 0.686 90 G C -0.174 174.724 174.900 -0.004 0.000 1.108 90 G CA -0.398 44.712 45.100 0.017 0.000 0.761 90 G HN 0.070 nan 8.290 nan 0.000 0.611 91 D N 0.947 121.338 120.400 -0.014 0.000 2.172 91 D HA -0.133 4.508 4.640 0.002 0.000 0.196 91 D C 1.918 178.203 176.300 -0.024 0.000 0.999 91 D CA 2.026 56.005 54.000 -0.035 0.000 0.856 91 D CB -0.033 40.736 40.800 -0.052 0.000 0.934 91 D HN 0.761 nan 8.370 nan 0.000 0.453 92 D N -0.351 120.042 120.400 -0.012 0.000 2.325 92 D HA -0.004 4.637 4.640 0.002 0.000 0.225 92 D C 0.251 176.546 176.300 -0.008 0.000 1.096 92 D CA -0.172 53.823 54.000 -0.009 0.000 0.844 92 D CB -0.438 40.362 40.800 0.000 0.000 0.925 92 D HN -0.180 nan 8.370 nan 0.000 0.513 93 S N 1.362 117.055 115.700 -0.011 0.000 2.575 93 S HA 0.027 4.498 4.470 0.002 0.000 0.295 93 S C -1.367 173.224 174.600 -0.014 0.000 1.267 93 S CA -0.907 57.286 58.200 -0.011 0.000 1.074 93 S CB 0.983 64.175 63.200 -0.014 0.000 0.829 93 S HN -0.073 nan 8.310 nan 0.000 0.497 94 P HA -0.052 nan 4.420 nan 0.000 0.218 94 P C 1.297 178.587 177.300 -0.017 0.000 1.148 94 P CA 1.409 64.501 63.100 -0.013 0.000 0.822 94 P CB -0.049 31.644 31.700 -0.011 0.000 0.784 95 A N -0.487 122.322 122.820 -0.018 0.000 1.933 95 A HA -0.168 4.153 4.320 0.002 0.000 0.218 95 A C 2.204 179.767 177.584 -0.035 0.000 1.175 95 A CA 1.390 53.410 52.037 -0.028 0.000 0.628 95 A CB -1.585 17.392 19.000 -0.037 0.000 0.814 95 A HN 0.130 nan 8.150 nan 0.000 0.444 96 L N -0.959 120.244 121.223 -0.033 0.000 2.056 96 L HA -0.178 4.163 4.340 0.002 0.000 0.207 96 L C 2.570 179.422 176.870 -0.030 0.000 1.078 96 L CA 1.639 56.458 54.840 -0.036 0.000 0.749 96 L CB -0.482 41.555 42.059 -0.036 0.000 0.901 96 L HN 0.373 nan 8.230 nan 0.000 0.433 97 K N 0.369 120.754 120.400 -0.024 0.000 2.057 97 K HA -0.178 4.143 4.320 0.002 0.000 0.207 97 K C 1.611 178.199 176.600 -0.020 0.000 1.049 97 K CA 1.405 57.680 56.287 -0.021 0.000 0.931 97 K CB -0.064 32.426 32.500 -0.017 0.000 0.714 97 K HN 0.363 nan 8.250 nan 0.000 0.440 98 E N 0.746 120.933 120.200 -0.021 0.000 2.476 98 E HA 0.006 4.357 4.350 0.002 0.000 0.191 98 E C -0.644 175.943 176.600 -0.022 0.000 1.064 98 E CA -0.018 56.370 56.400 -0.019 0.000 0.866 98 E CB 0.126 29.816 29.700 -0.017 0.000 0.952 98 E HN 0.120 nan 8.360 nan 0.000 0.492 99 K N 0.782 121.166 120.400 -0.027 0.000 3.148 99 K HA -0.244 4.077 4.320 0.002 0.000 0.267 99 K C 0.083 176.664 176.600 -0.033 0.000 0.996 99 K CA 0.736 57.005 56.287 -0.030 0.000 0.737 99 K CB -1.425 31.059 32.500 -0.026 0.000 1.308 99 K HN 0.303 nan 8.250 nan 0.000 0.470 100 R N -0.768 119.709 120.500 -0.038 0.000 2.767 100 R HA 0.290 4.631 4.340 0.002 0.000 0.377 100 R C -0.571 175.691 176.300 -0.063 0.000 1.151 100 R CA -0.640 55.435 56.100 -0.041 0.000 1.046 100 R CB 0.624 30.904 30.300 -0.032 0.000 1.404 100 R HN -0.011 nan 8.270 nan 0.000 0.580 101 V N 0.179 120.052 119.914 -0.067 0.000 2.709 101 V HA 0.732 4.853 4.120 0.002 0.000 0.308 101 V C 0.124 176.172 176.094 -0.077 0.000 1.062 101 V CA -0.750 61.498 62.300 -0.088 0.000 0.901 101 V CB 1.925 33.696 31.823 -0.087 0.000 1.003 101 V HN 0.469 nan 8.190 nan 0.000 0.425 102 G N 1.612 110.359 108.800 -0.087 0.000 2.537 102 G HA2 0.789 4.750 3.960 0.002 0.000 0.308 102 G HA3 0.789 4.750 3.960 0.002 0.000 0.308 102 G C -0.588 174.259 174.900 -0.089 0.000 1.237 102 G CA -0.565 44.486 45.100 -0.081 0.000 0.968 102 G HN 1.126 nan 8.290 nan 0.000 0.481 103 G N -1.090 107.666 108.800 -0.075 0.000 2.719 103 G HA2 0.542 4.503 3.960 0.002 0.000 0.298 103 G HA3 0.542 4.503 3.960 0.002 0.000 0.298 103 G C -1.465 173.418 174.900 -0.028 0.000 1.433 103 G CA -0.357 44.703 45.100 -0.066 0.000 1.034 103 G HN 0.828 nan 8.290 nan 0.000 0.517 104 V N 2.486 122.396 119.914 -0.006 0.000 2.350 104 V HA 0.351 4.472 4.120 0.002 0.000 0.285 104 V C 0.432 176.624 176.094 0.163 0.000 1.014 104 V CA -0.768 61.566 62.300 0.058 0.000 0.831 104 V CB 1.278 33.111 31.823 0.015 0.000 1.000 104 V HN 0.864 nan 8.190 nan 0.000 0.433 105 Q N 3.480 123.418 119.800 0.230 0.000 2.330 105 Q HA 0.381 4.722 4.340 0.002 0.000 0.279 105 Q C 0.096 176.260 176.000 0.272 0.000 1.024 105 Q CA 0.133 56.132 55.803 0.326 0.000 0.900 105 Q CB 0.868 29.777 28.738 0.285 0.000 1.221 105 Q HN 0.976 nan 8.270 nan 0.000 0.396 106 S N 3.394 119.215 115.700 0.202 0.000 2.661 106 S HA 0.439 4.910 4.470 0.002 0.000 0.285 106 S C -0.669 173.820 174.600 -0.185 0.000 1.138 106 S CA -1.047 57.229 58.200 0.126 0.000 0.855 106 S CB 0.938 64.303 63.200 0.274 0.000 1.136 106 S HN 0.599 nan 8.310 nan 0.000 0.484 107 L N 2.798 123.718 121.223 -0.506 0.000 2.387 107 L HA 0.453 4.794 4.340 0.002 0.000 0.267 107 L C 1.374 178.155 176.870 -0.149 0.000 1.197 107 L CA 1.520 56.076 54.840 -0.473 0.000 1.070 107 L CB -0.995 40.602 42.059 -0.770 0.000 1.349 107 L HN 1.302 nan 8.230 nan 0.000 0.422 108 G N 2.285 111.045 108.800 -0.066 0.000 2.796 108 G HA2 -0.238 3.723 3.960 0.002 0.000 0.226 108 G HA3 -0.238 3.723 3.960 0.002 0.000 0.226 108 G C 0.895 175.829 174.900 0.058 0.000 1.381 108 G CA -0.265 44.845 45.100 0.017 0.000 0.867 108 G HN 0.664 nan 8.290 nan 0.000 0.552 109 G N -1.405 107.413 108.800 0.029 0.000 2.442 109 G HA2 -0.010 3.951 3.960 0.002 0.000 0.219 109 G HA3 -0.010 3.951 3.960 0.002 0.000 0.219 109 G C 1.920 176.897 174.900 0.129 0.000 1.141 109 G CA 2.442 47.560 45.100 0.031 0.000 0.763 109 G HN 1.355 nan 8.290 nan 0.000 0.554 110 T N 1.057 115.723 114.554 0.186 0.000 2.665 110 T HA -0.104 4.247 4.350 0.002 0.000 0.268 110 T C 2.495 177.342 174.700 0.245 0.000 1.035 110 T CA 1.591 63.865 62.100 0.290 0.000 1.151 110 T CB -0.698 68.367 68.868 0.327 0.000 0.862 110 T HN 0.367 nan 8.240 nan 0.000 0.438 111 G N 1.018 109.945 108.800 0.212 0.000 2.418 111 G HA2 -0.031 3.930 3.960 0.002 0.000 0.217 111 G HA3 -0.031 3.930 3.960 0.002 0.000 0.217 111 G C 1.837 176.976 174.900 0.398 0.000 1.158 111 G CA 0.921 46.219 45.100 0.331 0.000 0.771 111 G HN 0.601 nan 8.290 nan 0.000 0.545 112 A N 0.582 123.568 122.820 0.276 0.000 1.877 112 A HA 0.095 4.416 4.320 0.002 0.000 0.216 112 A C 2.440 180.193 177.584 0.281 0.000 1.186 112 A CA 1.309 53.500 52.037 0.255 0.000 0.620 112 A CB -0.429 18.696 19.000 0.208 0.000 0.822 112 A HN 0.348 nan 8.150 nan 0.000 0.443 113 L N -1.137 120.240 121.223 0.257 0.000 2.046 113 L HA -0.172 4.169 4.340 0.002 0.000 0.208 113 L C 2.748 179.672 176.870 0.089 0.000 1.077 113 L CA 1.672 56.620 54.840 0.180 0.000 0.747 113 L CB -0.391 41.726 42.059 0.096 0.000 0.896 113 L HN 0.390 nan 8.230 nan 0.000 0.432 114 R N 0.602 121.172 120.500 0.118 0.000 2.066 114 R HA -0.135 4.206 4.340 0.002 0.000 0.232 114 R C 2.085 178.447 176.300 0.102 0.000 1.131 114 R CA 1.636 57.778 56.100 0.071 0.000 0.955 114 R CB -0.501 29.886 30.300 0.144 0.000 0.851 114 R HN 0.100 nan 8.270 nan 0.000 0.432 115 I N 0.425 121.081 120.570 0.143 0.000 2.226 115 I HA -0.097 4.073 4.170 0.002 0.000 0.245 115 I C 2.191 178.399 176.117 0.151 0.000 1.100 115 I CA 1.845 63.195 61.300 0.083 0.000 1.374 115 I CB -1.670 36.364 38.000 0.057 0.000 1.057 115 I HN 0.439 nan 8.210 nan 0.000 0.413 116 G N 0.307 109.230 108.800 0.204 0.000 2.402 116 G HA2 -0.164 3.797 3.960 0.002 0.000 0.216 116 G HA3 -0.164 3.797 3.960 0.002 0.000 0.216 116 G C 1.862 177.148 174.900 0.642 0.000 1.162 116 G CA 0.921 46.206 45.100 0.308 0.000 0.777 116 G HN 0.483 nan 8.290 nan 0.000 0.539 117 A N 1.203 124.304 122.820 0.468 0.000 1.883 117 A HA -0.089 4.232 4.320 0.002 0.000 0.217 117 A C 2.092 179.925 177.584 0.414 0.000 1.186 117 A CA 2.128 54.390 52.037 0.375 0.000 0.624 117 A CB -0.482 18.358 19.000 -0.266 0.000 0.822 117 A HN 0.278 nan 8.150 nan 0.000 0.444 118 D N -1.248 119.296 120.400 0.240 0.000 2.178 118 D HA -0.129 4.512 4.640 0.002 0.000 0.201 118 D C 1.592 178.017 176.300 0.209 0.000 0.980 118 D CA 1.231 55.319 54.000 0.147 0.000 0.842 118 D CB -0.379 40.466 40.800 0.074 0.000 0.948 118 D HN 0.521 nan 8.370 nan 0.000 0.472 119 F N 1.378 121.466 119.950 0.230 0.000 2.113 119 F HA -0.118 4.410 4.527 0.002 0.000 0.297 119 F C 2.125 178.133 175.800 0.347 0.000 1.103 119 F CA 1.092 59.287 58.000 0.324 0.000 1.248 119 F CB -0.322 38.891 39.000 0.355 0.000 0.999 119 F HN -0.144 nan 8.300 nan 0.000 0.475 120 L N 0.360 121.896 121.223 0.522 0.000 2.042 120 L HA -0.207 4.134 4.340 0.002 0.000 0.210 120 L C 2.776 179.831 176.870 0.309 0.000 1.076 120 L CA 1.286 56.382 54.840 0.427 0.000 0.749 120 L CB -1.314 41.057 42.059 0.519 0.000 0.893 120 L HN 0.261 nan 8.230 nan 0.000 0.432 121 A N -0.294 122.631 122.820 0.174 0.000 2.125 121 A HA -0.122 4.199 4.320 0.002 0.000 0.219 121 A C 2.324 179.734 177.584 -0.290 0.000 1.156 121 A CA 1.179 53.038 52.037 -0.296 0.000 0.671 121 A CB -0.301 18.345 19.000 -0.589 0.000 0.794 121 A HN 0.391 nan 8.150 nan 0.000 0.459 122 R N -2.908 117.397 120.500 -0.325 0.000 2.164 122 R HA 0.054 4.395 4.340 0.002 0.000 0.198 122 R C 1.008 176.840 176.300 -0.780 0.000 1.028 122 R CA 0.832 56.551 56.100 -0.635 0.000 1.083 122 R CB -0.111 29.591 30.300 -0.996 0.000 1.026 122 R HN 0.683 nan 8.270 nan 0.000 0.514 123 W N -0.434 120.630 121.300 -0.392 0.000 2.870 123 W HA 0.248 4.909 4.660 0.002 0.000 0.358 123 W C -0.073 176.299 176.519 -0.245 0.000 1.043 123 W CA -0.690 56.412 57.345 -0.405 0.000 1.692 123 W CB 0.491 29.540 29.460 -0.685 0.000 1.100 123 W HN -0.091 nan 8.180 nan 0.000 0.557 124 Y N 2.172 122.400 120.300 -0.120 0.000 2.360 124 Y HA 0.364 4.915 4.550 0.002 0.000 0.337 124 Y C 0.784 176.657 175.900 -0.044 0.000 1.039 124 Y CA -1.493 56.578 58.100 -0.048 0.000 1.109 124 Y CB 0.807 39.239 38.460 -0.046 0.000 1.201 124 Y HN 0.028 nan 8.280 nan 0.000 0.458 125 N N 3.223 121.402 118.700 -0.868 0.000 2.758 125 N HA -0.112 4.629 4.740 0.002 0.000 0.248 125 N C -0.378 174.906 175.510 -0.378 0.000 1.076 125 N CA 1.619 54.187 53.050 -0.803 0.000 0.696 125 N CB -1.184 36.815 38.487 -0.813 0.000 0.979 125 N HN 1.598 nan 8.380 nan 0.000 0.550 126 G N -2.147 106.490 108.800 -0.271 0.000 2.466 126 G HA2 -0.005 3.956 3.960 0.002 0.000 0.316 126 G HA3 -0.005 3.956 3.960 0.002 0.000 0.316 126 G C -0.712 174.108 174.900 -0.132 0.000 1.270 126 G CA -0.236 44.764 45.100 -0.166 0.000 0.982 126 G HN 0.535 nan 8.290 nan 0.000 0.506 127 T N 0.971 115.445 114.554 -0.133 0.000 2.771 127 T HA 0.555 4.906 4.350 0.002 0.000 0.281 127 T C 0.634 175.198 174.700 -0.225 0.000 0.982 127 T CA 0.571 62.557 62.100 -0.190 0.000 0.978 127 T CB 0.560 69.338 68.868 -0.149 0.000 0.930 127 T HN 1.091 nan 8.240 nan 0.000 0.447 128 N N 2.336 120.847 118.700 -0.315 0.000 2.714 128 N HA -0.189 4.552 4.740 0.002 0.000 0.252 128 N C -0.578 174.815 175.510 -0.196 0.000 1.014 128 N CA 0.077 52.958 53.050 -0.281 0.000 0.735 128 N CB -0.629 37.703 38.487 -0.258 0.000 0.924 128 N HN 0.391 nan 8.380 nan 0.000 0.540 129 N N 1.121 119.726 118.700 -0.158 0.000 2.469 129 N HA 0.103 4.844 4.740 0.002 0.000 0.239 129 N C 0.356 175.824 175.510 -0.069 0.000 1.053 129 N CA -0.229 52.771 53.050 -0.084 0.000 0.937 129 N CB 0.656 39.112 38.487 -0.052 0.000 1.163 129 N HN 0.112 nan 8.380 nan 0.000 0.509 130 K N 2.179 122.524 120.400 -0.092 0.000 2.374 130 K HA 0.180 4.501 4.320 0.002 0.000 0.196 130 K C 0.235 176.887 176.600 0.086 0.000 1.023 130 K CA 0.031 56.243 56.287 -0.126 0.000 1.103 130 K CB 0.461 32.865 32.500 -0.160 0.000 0.848 130 K HN 0.485 nan 8.250 nan 0.000 0.528 131 N N 1.004 119.768 118.700 0.107 0.000 2.373 131 N HA -0.025 4.716 4.740 0.002 0.000 0.181 131 N C -0.105 175.529 175.510 0.208 0.000 1.082 131 N CA 0.283 53.417 53.050 0.140 0.000 0.885 131 N CB 0.218 38.753 38.487 0.079 0.000 0.977 131 N HN -0.004 nan 8.380 nan 0.000 0.462 132 T N 3.948 118.674 114.554 0.287 0.000 2.822 132 T HA 0.070 4.421 4.350 0.002 0.000 0.288 132 T C -2.374 172.486 174.700 0.267 0.000 0.991 132 T CA -0.606 61.679 62.100 0.308 0.000 1.176 132 T CB 0.676 69.795 68.868 0.418 0.000 0.951 132 T HN 0.063 nan 8.240 nan 0.000 0.526 133 P HA 0.216 nan 4.420 nan 0.000 0.268 133 P C -0.824 176.504 177.300 0.047 0.000 1.205 133 P CA -0.334 62.830 63.100 0.106 0.000 0.771 133 P CB 0.524 32.318 31.700 0.157 0.000 0.858 134 V N 4.683 124.518 119.914 -0.132 0.000 2.409 134 V HA 0.286 4.407 4.120 0.002 0.000 0.291 134 V C -0.674 175.278 176.094 -0.236 0.000 1.020 134 V CA -0.431 61.720 62.300 -0.249 0.000 0.848 134 V CB 0.643 32.153 31.823 -0.522 0.000 0.990 134 V HN 0.404 nan 8.190 nan 0.000 0.430 135 Y N 3.981 124.218 120.300 -0.106 0.000 2.331 135 Y HA 0.633 5.184 4.550 0.002 0.000 0.338 135 Y C 0.260 176.127 175.900 -0.056 0.000 0.992 135 Y CA -0.564 57.546 58.100 0.017 0.000 1.121 135 Y CB 2.050 40.645 38.460 0.225 0.000 1.184 135 Y HN 0.561 nan 8.280 nan 0.000 0.469 136 V N 0.322 120.161 119.914 -0.125 0.000 2.919 136 V HA 0.738 4.859 4.120 0.002 0.000 0.316 136 V C -0.046 175.540 176.094 -0.847 0.000 1.077 136 V CA -1.208 60.902 62.300 -0.317 0.000 0.977 136 V CB 1.531 33.226 31.823 -0.213 0.000 1.039 136 V HN 0.747 nan 8.190 nan 0.000 0.441 137 S N 1.776 116.890 115.700 -0.978 0.000 2.579 137 S HA 0.332 4.803 4.470 0.002 0.000 0.275 137 S C 0.288 174.582 174.600 -0.511 0.000 1.345 137 S CA 0.129 57.608 58.200 -1.202 0.000 1.031 137 S CB 1.018 63.797 63.200 -0.701 0.000 0.892 137 S HN 1.467 nan 8.310 nan 0.000 0.529 138 S N 3.556 119.060 115.700 -0.328 0.000 2.423 138 S HA 0.512 4.983 4.470 0.002 0.000 0.317 138 S C -2.223 172.411 174.600 0.057 0.000 1.065 138 S CA -1.651 56.499 58.200 -0.083 0.000 1.111 138 S CB 0.159 63.349 63.200 -0.016 0.000 0.968 138 S HN 0.711 nan 8.310 nan 0.000 0.474 139 P HA 0.489 nan 4.420 nan 0.000 0.284 139 P C -0.321 176.918 177.300 -0.101 0.000 1.292 139 P CA -0.382 62.681 63.100 -0.062 0.000 0.800 139 P CB 1.376 33.028 31.700 -0.081 0.000 1.188 140 T N -1.977 112.525 114.554 -0.087 0.000 2.681 140 T HA 0.358 4.709 4.350 0.002 0.000 0.296 140 T C -1.715 172.978 174.700 -0.011 0.000 1.157 140 T CA -0.500 61.581 62.100 -0.032 0.000 1.025 140 T CB 0.137 69.099 68.868 0.156 0.000 1.441 140 T HN 0.336 nan 8.240 nan 0.000 0.504 141 W N 2.996 124.157 121.300 -0.231 0.000 2.295 141 W HA 0.197 4.858 4.660 0.002 0.000 0.335 141 W C 1.689 178.060 176.519 -0.247 0.000 1.351 141 W CA -0.324 56.826 57.345 -0.325 0.000 1.273 141 W CB 0.173 29.304 29.460 -0.548 0.000 1.214 141 W HN 0.928 nan 8.180 nan 0.000 0.563 142 E N 1.989 121.931 120.200 -0.430 0.000 2.171 142 E HA -0.376 3.975 4.350 0.002 0.000 0.197 142 E C 1.378 177.621 176.600 -0.595 0.000 0.997 142 E CA 1.839 57.974 56.400 -0.441 0.000 0.810 142 E CB -0.361 29.105 29.700 -0.390 0.000 0.738 142 E HN 0.457 nan 8.360 nan 0.000 0.467 143 N N -0.032 117.938 118.700 -1.218 0.000 2.467 143 N HA -0.032 4.709 4.740 0.002 0.000 0.184 143 N C 1.127 176.390 175.510 -0.411 0.000 1.106 143 N CA 0.457 52.885 53.050 -1.036 0.000 0.892 143 N CB -0.072 37.330 38.487 -1.809 0.000 0.969 143 N HN 0.416 nan 8.380 nan 0.000 0.454 144 H N -0.339 118.621 119.070 -0.184 0.000 2.270 144 H HA -0.002 4.555 4.556 0.002 0.000 0.299 144 H C 1.518 176.930 175.328 0.139 0.000 1.077 144 H CA 1.254 57.371 56.048 0.115 0.000 1.294 144 H CB 0.177 30.006 29.762 0.111 0.000 1.371 144 H HN 0.346 nan 8.280 nan 0.000 0.491 145 N N 0.633 119.424 118.700 0.152 0.000 2.069 145 N HA -0.167 4.574 4.740 0.002 0.000 0.191 145 N C 2.120 177.700 175.510 0.117 0.000 1.031 145 N CA 1.045 54.154 53.050 0.097 0.000 0.852 145 N CB -0.238 38.259 38.487 0.017 0.000 1.018 145 N HN 0.309 nan 8.380 nan 0.000 0.423 146 A N 1.246 124.089 122.820 0.038 0.000 1.902 146 A HA -0.055 4.266 4.320 0.002 0.000 0.217 146 A C 2.601 180.223 177.584 0.062 0.000 1.181 146 A CA 1.139 53.186 52.037 0.017 0.000 0.623 146 A CB -0.716 18.245 19.000 -0.064 0.000 0.818 146 A HN 0.105 nan 8.150 nan 0.000 0.443 147 V N -1.350 118.611 119.914 0.078 0.000 2.358 147 V HA -0.213 3.908 4.120 0.002 0.000 0.246 147 V C 2.293 178.413 176.094 0.043 0.000 1.047 147 V CA 1.979 64.306 62.300 0.044 0.000 1.035 147 V CB -0.925 30.909 31.823 0.018 0.000 0.658 147 V HN 0.563 nan 8.190 nan 0.000 0.452 148 F N 0.428 120.454 119.950 0.127 0.000 2.206 148 F HA -0.085 4.443 4.527 0.002 0.000 0.298 148 F C 2.664 178.628 175.800 0.274 0.000 1.090 148 F CA 1.425 59.561 58.000 0.227 0.000 1.323 148 F CB -0.698 38.364 39.000 0.103 0.000 1.028 148 F HN 0.011 nan 8.300 nan 0.000 0.492 149 S N 0.203 116.092 115.700 0.315 0.000 2.370 149 S HA -0.243 4.228 4.470 0.002 0.000 0.226 149 S C 2.382 177.061 174.600 0.131 0.000 1.033 149 S CA 1.200 59.519 58.200 0.198 0.000 1.011 149 S CB -0.757 62.514 63.200 0.119 0.000 0.852 149 S HN 0.380 nan 8.310 nan 0.000 0.457 150 A N 1.391 124.272 122.820 0.102 0.000 1.933 150 A HA 0.133 4.454 4.320 0.002 0.000 0.218 150 A C 2.274 179.881 177.584 0.038 0.000 1.175 150 A CA 1.577 53.647 52.037 0.055 0.000 0.628 150 A CB -0.918 18.108 19.000 0.043 0.000 0.814 150 A HN 0.527 nan 8.150 nan 0.000 0.444 151 A N -1.943 120.916 122.820 0.065 0.000 2.172 151 A HA 0.335 4.656 4.320 0.002 0.000 0.216 151 A C 1.885 179.409 177.584 -0.101 0.000 1.154 151 A CA 1.598 53.648 52.037 0.021 0.000 0.701 151 A CB -0.804 18.270 19.000 0.122 0.000 0.789 151 A HN 1.886 nan 8.150 nan 0.000 0.465 152 G N -2.894 105.880 108.800 -0.044 0.000 2.184 152 G HA2 -0.173 3.788 3.960 0.002 0.000 0.206 152 G HA3 -0.173 3.788 3.960 0.002 0.000 0.206 152 G C -0.047 174.790 174.900 -0.105 0.000 0.995 152 G CA -0.201 44.834 45.100 -0.108 0.000 0.651 152 G HN 0.268 nan 8.290 nan 0.000 0.511 153 F N 1.586 121.595 119.950 0.098 0.000 2.543 153 F HA 0.409 4.937 4.527 0.002 0.000 0.375 153 F C 1.736 177.579 175.800 0.072 0.000 1.075 153 F CA 0.385 58.451 58.000 0.110 0.000 1.225 153 F CB 1.017 40.129 39.000 0.186 0.000 1.099 153 F HN -0.054 nan 8.300 nan 0.000 0.561 154 K N 0.725 121.252 120.400 0.212 0.000 2.356 154 K HA -0.004 4.317 4.320 0.002 0.000 0.195 154 K C -0.080 176.581 176.600 0.101 0.000 1.037 154 K CA 0.491 56.849 56.287 0.118 0.000 1.014 154 K CB 0.266 32.809 32.500 0.072 0.000 0.815 154 K HN 0.424 nan 8.250 nan 0.000 0.507 155 D N 1.165 121.638 120.400 0.122 0.000 2.443 155 D HA 0.217 4.858 4.640 0.002 0.000 0.281 155 D C -1.082 175.210 176.300 -0.013 0.000 1.210 155 D CA -0.319 53.710 54.000 0.047 0.000 0.875 155 D CB 0.116 40.951 40.800 0.058 0.000 1.125 155 D HN -0.024 nan 8.370 nan 0.000 0.503 156 I N 2.856 123.405 120.570 -0.035 0.000 2.315 156 I HA 0.410 4.581 4.170 0.002 0.000 0.291 156 I C 0.777 176.786 176.117 -0.181 0.000 1.006 156 I CA -0.488 60.745 61.300 -0.111 0.000 1.265 156 I CB 1.053 39.025 38.000 -0.047 0.000 1.387 156 I HN -0.046 nan 8.210 nan 0.000 0.475 157 R N 3.399 123.702 120.500 -0.329 0.000 2.930 157 R HA 0.659 5.000 4.340 0.002 0.000 0.257 157 R C -0.923 175.206 176.300 -0.285 0.000 1.107 157 R CA -0.886 54.988 56.100 -0.376 0.000 0.999 157 R CB 2.091 31.948 30.300 -0.738 0.000 1.209 157 R HN 0.446 nan 8.270 nan 0.000 0.486 158 S N 0.495 116.110 115.700 -0.142 0.000 2.501 158 S HA 0.429 4.900 4.470 0.002 0.000 0.301 158 S C -1.374 173.320 174.600 0.155 0.000 1.096 158 S CA -0.689 57.469 58.200 -0.070 0.000 1.063 158 S CB 0.721 63.886 63.200 -0.058 0.000 1.042 158 S HN 0.428 nan 8.310 nan 0.000 0.494 159 Y N 0.569 120.966 120.300 0.162 0.000 2.361 159 Y HA 0.661 5.212 4.550 0.002 0.000 0.332 159 Y C 0.240 176.152 175.900 0.020 0.000 1.101 159 Y CA -1.370 56.806 58.100 0.127 0.000 1.137 159 Y CB 0.373 38.878 38.460 0.076 0.000 1.207 159 Y HN 0.425 nan 8.280 nan 0.000 0.463 160 R N 2.081 122.726 120.500 0.241 0.000 2.585 160 R HA 0.007 4.348 4.340 0.002 0.000 0.275 160 R C -0.788 175.632 176.300 0.199 0.000 1.018 160 R CA 0.801 57.003 56.100 0.170 0.000 1.072 160 R CB 0.133 30.520 30.300 0.146 0.000 0.953 160 R HN 0.980 nan 8.270 nan 0.000 0.419 161 Y N 1.656 121.950 120.300 -0.011 0.000 3.341 161 Y HA 0.079 4.630 4.550 0.002 0.000 0.179 161 Y C -0.695 175.225 175.900 0.033 0.000 0.929 161 Y CA -0.228 57.835 58.100 -0.063 0.000 1.758 161 Y CB 0.360 38.704 38.460 -0.192 0.000 1.446 161 Y HN 0.614 nan 8.280 nan 0.000 0.337 162 W N 4.896 126.194 121.300 -0.003 0.000 2.304 162 W HA 0.246 4.907 4.660 0.001 0.000 0.313 162 W C -0.821 175.676 176.519 -0.036 0.000 1.323 162 W CA 0.088 57.400 57.345 -0.055 0.000 1.223 162 W CB 0.765 30.238 29.460 0.021 0.000 1.237 162 W HN 0.177 nan 8.180 nan 0.000 0.535 163 D N 4.883 124.937 120.400 -0.577 0.000 2.359 163 D HA 0.281 4.922 4.640 0.002 0.000 0.230 163 D C 0.912 176.611 176.300 -1.002 0.000 1.118 163 D CA 0.091 53.744 54.000 -0.578 0.000 0.844 163 D CB 1.752 42.293 40.800 -0.431 0.000 1.059 163 D HN 0.486 nan 8.370 nan 0.000 0.493 164 A N 3.599 126.035 122.820 -0.640 0.000 1.969 164 A HA -0.102 4.218 4.320 0.002 0.000 0.218 164 A C 1.963 179.338 177.584 -0.347 0.000 1.169 164 A CA 2.027 53.807 52.037 -0.427 0.000 0.635 164 A CB -0.483 18.502 19.000 -0.025 0.000 0.810 164 A HN 0.646 nan 8.150 nan 0.000 0.445 165 E N -0.478 119.542 120.200 -0.300 0.000 2.016 165 E HA -0.110 4.241 4.350 0.002 0.000 0.190 165 E C 2.213 178.653 176.600 -0.267 0.000 0.985 165 E CA 2.216 58.478 56.400 -0.231 0.000 0.802 165 E CB -1.140 28.458 29.700 -0.171 0.000 0.762 165 E HN 0.803 nan 8.360 nan 0.000 0.448 166 K N 0.348 120.562 120.400 -0.310 0.000 2.439 166 K HA 0.039 4.360 4.320 0.002 0.000 0.197 166 K C 1.296 177.681 176.600 -0.358 0.000 1.041 166 K CA 0.718 56.833 56.287 -0.286 0.000 0.970 166 K CB -0.545 31.803 32.500 -0.254 0.000 0.773 166 K HN 0.481 nan 8.250 nan 0.000 0.479 167 R N -1.018 119.135 120.500 -0.577 0.000 3.225 167 R HA -0.158 4.183 4.340 0.002 0.000 0.245 167 R C 0.569 176.516 176.300 -0.589 0.000 0.928 167 R CA 0.298 55.940 56.100 -0.763 0.000 0.632 167 R CB -2.443 27.733 30.300 -0.207 0.000 1.038 167 R HN 0.717 nan 8.270 nan 0.000 0.461 168 G N -0.589 107.776 108.800 -0.725 0.000 2.731 168 G HA2 0.504 4.465 3.960 0.002 0.000 0.309 168 G HA3 0.504 4.465 3.960 0.002 0.000 0.309 168 G C -1.507 173.180 174.900 -0.355 0.000 1.273 168 G CA -1.012 43.900 45.100 -0.313 0.000 0.798 168 G HN 0.059 nan 8.290 nan 0.000 0.509 169 L N 1.155 122.216 121.223 -0.270 0.000 2.331 169 L HA 0.493 4.834 4.340 0.002 0.000 0.278 169 L C -0.318 176.394 176.870 -0.264 0.000 1.106 169 L CA -0.631 53.993 54.840 -0.361 0.000 0.824 169 L CB 1.219 43.053 42.059 -0.375 0.000 1.142 169 L HN 0.474 nan 8.230 nan 0.000 0.443 170 D N 4.111 124.373 120.400 -0.229 0.000 2.563 170 D HA 0.018 4.659 4.640 0.002 0.000 0.222 170 D C 1.023 177.304 176.300 -0.032 0.000 1.145 170 D CA -0.211 53.718 54.000 -0.119 0.000 1.001 170 D CB 0.144 40.895 40.800 -0.083 0.000 1.049 170 D HN 0.571 nan 8.370 nan 0.000 0.515 171 L N 2.618 123.808 121.223 -0.055 0.000 2.046 171 L HA -0.174 4.167 4.340 0.002 0.000 0.208 171 L C 1.927 178.804 176.870 0.011 0.000 1.077 171 L CA 1.729 56.560 54.840 -0.015 0.000 0.747 171 L CB -0.230 41.777 42.059 -0.086 0.000 0.896 171 L HN 0.304 nan 8.230 nan 0.000 0.432 172 Q N -0.216 119.578 119.800 -0.011 0.000 2.050 172 Q HA -0.104 4.237 4.340 0.002 0.000 0.202 172 Q C 2.196 178.222 176.000 0.043 0.000 0.980 172 Q CA 1.568 57.369 55.803 -0.003 0.000 0.840 172 Q CB -1.083 27.644 28.738 -0.018 0.000 0.898 172 Q HN 0.650 nan 8.270 nan 0.000 0.424 173 G N 0.935 109.774 108.800 0.064 0.000 2.491 173 G HA2 -0.292 3.669 3.960 0.002 0.000 0.218 173 G HA3 -0.292 3.669 3.960 0.002 0.000 0.218 173 G C 1.282 176.308 174.900 0.209 0.000 1.180 173 G CA 0.844 46.010 45.100 0.109 0.000 0.774 173 G HN 0.308 nan 8.290 nan 0.000 0.562 174 F N 1.563 121.537 119.950 0.040 0.000 2.065 174 F HA -0.036 4.491 4.527 0.002 0.000 0.298 174 F C 2.550 178.329 175.800 -0.034 0.000 1.112 174 F CA 1.150 59.177 58.000 0.046 0.000 1.212 174 F CB -0.805 38.199 39.000 0.006 0.000 0.975 174 F HN 0.080 nan 8.300 nan 0.000 0.476 175 L N -0.194 121.067 121.223 0.064 0.000 2.093 175 L HA -0.230 4.111 4.340 0.002 0.000 0.208 175 L C 2.486 179.352 176.870 -0.006 0.000 1.085 175 L CA 1.504 56.291 54.840 -0.088 0.000 0.755 175 L CB -0.890 41.098 42.059 -0.120 0.000 0.904 175 L HN 0.260 nan 8.230 nan 0.000 0.435 176 N N 0.237 118.963 118.700 0.043 0.000 2.120 176 N HA -0.212 4.529 4.740 0.002 0.000 0.188 176 N C 1.317 176.865 175.510 0.064 0.000 1.024 176 N CA 1.648 54.724 53.050 0.044 0.000 0.852 176 N CB 0.057 38.575 38.487 0.052 0.000 1.003 176 N HN 0.292 nan 8.380 nan 0.000 0.424 177 D N 1.113 121.582 120.400 0.116 0.000 2.117 177 D HA -0.098 4.543 4.640 0.002 0.000 0.197 177 D C 2.184 178.481 176.300 -0.006 0.000 0.987 177 D CA 0.520 54.602 54.000 0.136 0.000 0.829 177 D CB -0.327 40.633 40.800 0.267 0.000 0.961 177 D HN 0.326 nan 8.370 nan 0.000 0.460 178 L N 1.039 122.244 121.223 -0.029 0.000 2.046 178 L HA -0.175 4.166 4.340 0.002 0.000 0.208 178 L C 2.563 179.380 176.870 -0.088 0.000 1.077 178 L CA 1.182 55.938 54.840 -0.140 0.000 0.747 178 L CB -0.607 41.373 42.059 -0.133 0.000 0.896 178 L HN -0.029 nan 8.230 nan 0.000 0.432 179 E N -0.156 120.024 120.200 -0.034 0.000 2.118 179 E HA -0.179 4.172 4.350 0.002 0.000 0.195 179 E C 1.706 178.317 176.600 0.017 0.000 0.992 179 E CA 1.093 57.494 56.400 0.001 0.000 0.804 179 E CB -0.430 29.273 29.700 0.005 0.000 0.741 179 E HN 0.529 nan 8.360 nan 0.000 0.458 180 N N -0.111 118.603 118.700 0.024 0.000 2.398 180 N HA 0.145 4.886 4.740 0.002 0.000 0.188 180 N C 0.282 175.837 175.510 0.075 0.000 1.122 180 N CA 0.419 53.503 53.050 0.057 0.000 0.866 180 N CB 0.209 38.745 38.487 0.082 0.000 0.970 180 N HN 0.287 nan 8.380 nan 0.000 0.462 181 A N 2.066 124.890 122.820 0.006 0.000 2.425 181 A HA 0.379 4.700 4.320 0.002 0.000 0.249 181 A C -2.155 175.483 177.584 0.090 0.000 1.084 181 A CA -0.944 51.112 52.037 0.031 0.000 0.781 181 A CB -0.018 18.806 19.000 -0.293 0.000 1.019 181 A HN -0.049 nan 8.150 nan 0.000 0.490 182 P HA 0.092 nan 4.420 nan 0.000 0.266 182 P C -0.298 177.072 177.300 0.117 0.000 1.195 182 P CA 0.075 63.261 63.100 0.143 0.000 0.768 182 P CB 0.338 32.147 31.700 0.181 0.000 0.838 183 E N 1.770 122.008 120.200 0.064 0.000 2.568 183 E HA -0.094 4.257 4.350 0.002 0.000 0.262 183 E C -0.076 176.595 176.600 0.117 0.000 0.961 183 E CA 0.655 57.018 56.400 -0.062 0.000 0.945 183 E CB -0.312 29.311 29.700 -0.129 0.000 0.924 183 E HN 0.397 nan 8.360 nan 0.000 0.467 184 F N -0.678 119.367 119.950 0.159 0.000 2.656 184 F HA -0.294 4.234 4.527 0.002 0.000 0.381 184 F C 0.827 176.830 175.800 0.339 0.000 0.603 184 F CA 0.607 58.753 58.000 0.244 0.000 1.335 184 F CB -1.988 37.062 39.000 0.084 0.000 1.836 184 F HN 0.226 nan 8.300 nan 0.000 0.290 185 S N 1.173 117.094 115.700 0.369 0.000 2.558 185 S HA 0.353 4.824 4.470 0.002 0.000 0.287 185 S C 0.466 175.284 174.600 0.363 0.000 1.321 185 S CA -0.142 58.276 58.200 0.363 0.000 1.048 185 S CB 0.641 64.053 63.200 0.354 0.000 0.844 185 S HN 0.228 nan 8.310 nan 0.000 0.512 186 I N 2.340 123.095 120.570 0.307 0.000 2.353 186 I HA 0.313 4.484 4.170 0.002 0.000 0.293 186 I C -0.608 175.632 176.117 0.205 0.000 0.992 186 I CA -0.478 60.976 61.300 0.257 0.000 1.268 186 I CB 1.206 39.260 38.000 0.090 0.000 1.387 186 I HN 0.210 nan 8.210 nan 0.000 0.478 187 V N 7.256 127.284 119.914 0.191 0.000 2.407 187 V HA 0.263 4.384 4.120 0.002 0.000 0.291 187 V C -0.070 176.064 176.094 0.067 0.000 1.018 187 V CA -0.742 61.648 62.300 0.149 0.000 0.842 187 V CB 1.804 33.678 31.823 0.084 0.000 0.996 187 V HN 0.372 nan 8.190 nan 0.000 0.426 188 V N 7.116 127.043 119.914 0.021 0.000 2.389 188 V HA 0.380 4.501 4.120 0.002 0.000 0.264 188 V C -0.041 176.079 176.094 0.042 0.000 1.049 188 V CA -0.128 62.093 62.300 -0.132 0.000 0.932 188 V CB 0.914 32.425 31.823 -0.519 0.000 1.011 188 V HN 0.609 nan 8.190 nan 0.000 0.475 189 L N 5.291 126.506 121.223 -0.012 0.000 2.313 189 L HA 0.524 4.865 4.340 0.002 0.000 0.283 189 L C 0.148 177.198 176.870 0.299 0.000 1.013 189 L CA -0.598 54.340 54.840 0.164 0.000 0.816 189 L CB 1.357 43.313 42.059 -0.172 0.000 1.236 189 L HN 0.592 nan 8.230 nan 0.000 0.419 190 H N 2.643 121.939 119.070 0.377 0.000 2.819 190 H HA 0.103 4.660 4.556 0.002 0.000 0.303 190 H C 0.680 176.341 175.328 0.554 0.000 1.058 190 H CA -0.033 56.255 56.048 0.400 0.000 1.471 190 H CB 1.709 31.670 29.762 0.332 0.000 1.480 190 H HN 0.880 nan 8.280 nan 0.000 0.517 191 A N 4.046 127.187 122.820 0.534 0.000 1.902 191 A HA -0.077 4.244 4.320 0.002 0.000 0.217 191 A C 1.197 179.014 177.584 0.389 0.000 1.181 191 A CA 1.487 53.743 52.037 0.365 0.000 0.623 191 A CB -0.221 18.848 19.000 0.114 0.000 0.818 191 A HN 0.849 nan 8.150 nan 0.000 0.443 192 C N -6.500 113.050 119.300 0.416 0.000 3.295 192 C HA 0.717 5.178 4.460 0.002 0.000 0.341 192 C C 0.532 175.752 174.990 0.383 0.000 1.418 192 C CA -0.657 58.606 59.018 0.409 0.000 1.240 192 C CB 0.822 28.747 27.740 0.307 0.000 1.562 192 C HN 2.253 nan 8.230 nan 0.000 0.457 193 A N 0.989 123.994 122.820 0.308 0.000 2.362 193 A HA -0.110 4.211 4.320 0.002 0.000 0.290 193 A C 0.279 177.973 177.584 0.184 0.000 1.441 193 A CA 1.280 53.431 52.037 0.190 0.000 0.743 193 A CB -2.249 16.809 19.000 0.095 0.000 1.125 193 A HN 2.026 nan 8.150 nan 0.000 0.378 194 H N 0.837 119.983 119.070 0.126 0.000 3.125 194 H HA 0.135 4.692 4.556 0.002 0.000 0.310 194 H C 0.288 175.558 175.328 -0.097 0.000 0.980 194 H CA 1.346 57.370 56.048 -0.040 0.000 1.422 194 H CB 0.418 30.110 29.762 -0.117 0.000 1.432 194 H HN 0.677 nan 8.280 nan 0.000 0.577 195 N N 7.011 125.407 118.700 -0.506 0.000 2.444 195 N HA 0.152 4.893 4.740 0.002 0.000 0.262 195 N C -2.203 172.915 175.510 -0.655 0.000 0.974 195 N CA -2.270 50.560 53.050 -0.366 0.000 0.933 195 N CB 1.548 39.986 38.487 -0.080 0.000 1.137 195 N HN 0.406 nan 8.380 nan 0.000 0.498 196 P HA 0.124 nan 4.420 nan 0.000 0.282 196 P C 0.660 177.648 177.300 -0.520 0.000 1.327 196 P CA 0.257 63.044 63.100 -0.521 0.000 0.949 196 P CB 0.369 31.756 31.700 -0.520 0.000 1.445 197 T N -4.294 109.991 114.554 -0.448 0.000 2.985 197 T HA 0.156 4.506 4.350 0.002 0.000 0.266 197 T C 1.703 176.323 174.700 -0.134 0.000 1.076 197 T CA 1.121 62.836 62.100 -0.641 0.000 1.135 197 T CB -1.353 67.162 68.868 -0.589 0.000 0.890 197 T HN 0.158 nan 8.240 nan 0.000 0.480 198 G N 1.448 110.287 108.800 0.065 0.000 2.168 198 G HA2 -0.178 3.783 3.960 0.002 0.000 0.257 198 G HA3 -0.178 3.783 3.960 0.002 0.000 0.257 198 G C -0.046 174.957 174.900 0.171 0.000 0.997 198 G CA 0.258 45.440 45.100 0.136 0.000 0.708 198 G HN 0.592 nan 8.290 nan 0.000 0.520 199 I N 0.784 121.466 120.570 0.188 0.000 2.436 199 I HA 0.456 4.627 4.170 0.002 0.000 0.289 199 I C -0.729 175.506 176.117 0.196 0.000 1.010 199 I CA -1.009 60.400 61.300 0.182 0.000 1.098 199 I CB 1.688 39.807 38.000 0.199 0.000 1.266 199 I HN -0.094 nan 8.210 nan 0.000 0.434 200 D N 7.214 127.729 120.400 0.192 0.000 2.269 200 D HA 0.499 5.140 4.640 0.002 0.000 0.244 200 D C -2.362 173.985 176.300 0.078 0.000 0.992 200 D CA -1.326 52.822 54.000 0.246 0.000 0.894 200 D CB 1.606 42.609 40.800 0.339 0.000 1.248 200 D HN 0.167 nan 8.370 nan 0.000 0.468 201 P HA 0.091 nan 4.420 nan 0.000 0.268 201 P C 0.039 177.281 177.300 -0.098 0.000 1.205 201 P CA -0.261 62.647 63.100 -0.320 0.000 0.771 201 P CB 0.163 31.267 31.700 -0.993 0.000 0.858 202 T N 0.677 115.194 114.554 -0.062 0.000 2.802 202 T HA 0.113 4.464 4.350 0.002 0.000 0.305 202 T C -1.767 172.981 174.700 0.080 0.000 1.053 202 T CA -1.214 60.888 62.100 0.003 0.000 1.058 202 T CB -0.298 68.537 68.868 -0.055 0.000 0.988 202 T HN 0.170 nan 8.240 nan 0.000 0.539 203 P HA -0.109 nan 4.420 nan 0.000 0.216 203 P C 1.658 178.902 177.300 -0.092 0.000 1.153 203 P CA 0.971 63.891 63.100 -0.298 0.000 0.858 203 P CB 0.070 31.146 31.700 -1.040 0.000 0.789 204 E N -0.479 119.657 120.200 -0.107 0.000 2.106 204 E HA -0.170 4.181 4.350 0.002 0.000 0.192 204 E C 2.073 178.669 176.600 -0.007 0.000 0.984 204 E CA 1.147 57.516 56.400 -0.051 0.000 0.806 204 E CB -0.527 29.136 29.700 -0.062 0.000 0.750 204 E HN 0.452 nan 8.360 nan 0.000 0.458 205 Q N -0.909 118.875 119.800 -0.027 0.000 2.119 205 Q HA -0.128 4.213 4.340 0.002 0.000 0.201 205 Q C 2.043 178.023 176.000 -0.033 0.000 0.972 205 Q CA 0.980 56.736 55.803 -0.078 0.000 0.847 205 Q CB -0.241 28.401 28.738 -0.160 0.000 0.903 205 Q HN 0.361 nan 8.270 nan 0.000 0.433 206 W N 1.494 122.835 121.300 0.069 0.000 2.342 206 W HA -0.193 4.468 4.660 0.001 0.000 0.297 206 W C 2.093 178.676 176.519 0.107 0.000 1.213 206 W CA 0.814 58.263 57.345 0.175 0.000 1.251 206 W CB 0.127 29.817 29.460 0.382 0.000 1.136 206 W HN 0.071 nan 8.180 nan 0.000 0.526 207 K N -0.034 120.505 120.400 0.232 0.000 2.147 207 K HA -0.197 4.124 4.320 0.002 0.000 0.205 207 K C 1.858 178.541 176.600 0.138 0.000 1.049 207 K CA 1.392 57.753 56.287 0.123 0.000 0.936 207 K CB -0.364 32.143 32.500 0.013 0.000 0.722 207 K HN 0.332 nan 8.250 nan 0.000 0.446 208 Q N 0.491 120.327 119.800 0.060 0.000 2.123 208 Q HA -0.058 4.283 4.340 0.002 0.000 0.199 208 Q C 2.115 178.088 176.000 -0.046 0.000 0.966 208 Q CA 0.974 56.773 55.803 -0.008 0.000 0.845 208 Q CB -0.063 28.639 28.738 -0.061 0.000 0.907 208 Q HN 0.294 nan 8.270 nan 0.000 0.439 209 I N 0.810 121.345 120.570 -0.059 0.000 2.142 209 I HA -0.288 3.883 4.170 0.002 0.000 0.240 209 I C 2.473 178.611 176.117 0.035 0.000 1.078 209 I CA 1.087 62.311 61.300 -0.126 0.000 1.343 209 I CB -0.469 37.432 38.000 -0.165 0.000 1.046 209 I HN 0.150 nan 8.210 nan 0.000 0.405 210 A N -0.148 122.734 122.820 0.104 0.000 1.917 210 A HA -0.304 4.017 4.320 0.002 0.000 0.219 210 A C 2.497 180.142 177.584 0.101 0.000 1.182 210 A CA 2.524 54.494 52.037 -0.111 0.000 0.633 210 A CB -0.992 17.853 19.000 -0.259 0.000 0.819 210 A HN 0.447 nan 8.150 nan 0.000 0.448 211 S N -0.955 114.797 115.700 0.088 0.000 2.368 211 S HA -0.113 4.358 4.470 0.002 0.000 0.225 211 S C 1.896 176.540 174.600 0.073 0.000 1.030 211 S CA 1.640 59.884 58.200 0.073 0.000 0.999 211 S CB -0.471 62.756 63.200 0.046 0.000 0.844 211 S HN 0.293 nan 8.310 nan 0.000 0.459 212 V N 2.058 121.994 119.914 0.037 0.000 2.358 212 V HA -0.123 3.998 4.120 0.002 0.000 0.246 212 V C 2.513 178.658 176.094 0.085 0.000 1.047 212 V CA 2.051 64.373 62.300 0.037 0.000 1.035 212 V CB -0.594 31.207 31.823 -0.037 0.000 0.658 212 V HN 0.527 nan 8.190 nan 0.000 0.452 213 M N -0.237 119.424 119.600 0.101 0.000 2.108 213 M HA -0.225 4.256 4.480 0.002 0.000 0.261 213 M C 2.512 178.968 176.300 0.260 0.000 1.066 213 M CA 2.216 57.619 55.300 0.171 0.000 1.107 213 M CB -0.525 32.193 32.600 0.196 0.000 1.356 213 M HN 0.287 nan 8.290 nan 0.000 0.406 214 K N -0.629 119.951 120.400 0.300 0.000 2.057 214 K HA -0.208 4.113 4.320 0.002 0.000 0.207 214 K C 1.928 178.521 176.600 -0.011 0.000 1.049 214 K CA 1.656 57.960 56.287 0.028 0.000 0.931 214 K CB -0.930 31.501 32.500 -0.116 0.000 0.714 214 K HN 0.588 nan 8.250 nan 0.000 0.440 215 H N -0.430 118.621 119.070 -0.032 0.000 2.428 215 H HA 0.134 4.691 4.556 0.002 0.000 0.296 215 H C 1.612 176.903 175.328 -0.063 0.000 1.062 215 H CA 1.253 57.271 56.048 -0.050 0.000 1.350 215 H CB 0.287 30.027 29.762 -0.037 0.000 1.403 215 H HN 0.205 nan 8.280 nan 0.000 0.533 216 R N -0.957 119.498 120.500 -0.074 0.000 2.427 216 R HA 0.048 4.389 4.340 0.002 0.000 0.262 216 R C 0.444 176.610 176.300 -0.222 0.000 0.943 216 R CA 0.375 56.387 56.100 -0.146 0.000 1.081 216 R CB -0.147 30.134 30.300 -0.032 0.000 1.166 216 R HN 0.265 nan 8.270 nan 0.000 0.534 217 F N 1.215 121.035 119.950 -0.216 0.000 2.983 217 F HA -0.216 4.312 4.527 0.002 0.000 0.288 217 F C -0.286 175.438 175.800 -0.125 0.000 0.980 217 F CA 0.286 58.111 58.000 -0.290 0.000 0.965 217 F CB -2.684 35.844 39.000 -0.786 0.000 0.967 217 F HN -0.006 nan 8.300 nan 0.000 0.800 218 L N 0.304 121.579 121.223 0.088 0.000 2.325 218 L HA 0.718 5.059 4.340 0.002 0.000 0.279 218 L C 0.405 177.456 176.870 0.301 0.000 1.054 218 L CA -0.938 54.010 54.840 0.179 0.000 0.804 218 L CB 1.698 43.820 42.059 0.104 0.000 1.200 218 L HN 0.568 nan 8.230 nan 0.000 0.436 219 F N 5.320 125.372 119.950 0.171 0.000 2.411 219 F HA 0.425 4.953 4.527 0.002 0.000 0.355 219 F C -2.161 173.642 175.800 0.005 0.000 1.117 219 F CA -2.274 55.782 58.000 0.094 0.000 1.139 219 F CB 1.044 40.001 39.000 -0.073 0.000 1.120 219 F HN 0.186 nan 8.300 nan 0.000 0.493 220 P HA 0.131 nan 4.420 nan 0.000 0.287 220 P C -1.162 175.755 177.300 -0.638 0.000 1.294 220 P CA -0.058 62.657 63.100 -0.642 0.000 0.776 220 P CB 0.514 31.684 31.700 -0.884 0.000 0.889 221 F N 5.076 124.798 119.950 -0.379 0.000 2.359 221 F HA 0.445 4.973 4.527 0.002 0.000 0.370 221 F C -0.902 174.833 175.800 -0.108 0.000 1.077 221 F CA -1.963 56.033 58.000 -0.008 0.000 1.136 221 F CB -0.160 39.014 39.000 0.290 0.000 1.387 221 F HN 0.111 nan 8.300 nan 0.000 0.468 222 F N 3.038 123.192 119.950 0.341 0.000 2.429 222 F HA 0.222 4.750 4.527 0.002 0.000 0.348 222 F C 0.671 176.624 175.800 0.253 0.000 1.109 222 F CA 0.088 58.184 58.000 0.160 0.000 1.232 222 F CB 0.523 39.516 39.000 -0.012 0.000 1.157 222 F HN 0.290 nan 8.300 nan 0.000 0.564 223 D N 1.423 122.012 120.400 0.316 0.000 2.425 223 D HA 0.166 4.807 4.640 0.002 0.000 0.240 223 D C -1.084 175.305 176.300 0.149 0.000 1.080 223 D CA -0.186 53.920 54.000 0.178 0.000 0.836 223 D CB 1.532 42.365 40.800 0.056 0.000 1.125 223 D HN 0.336 nan 8.370 nan 0.000 0.525 224 S N 2.766 118.519 115.700 0.089 0.000 2.269 224 S HA 0.571 5.042 4.470 0.002 0.000 0.194 224 S C 0.368 174.910 174.600 -0.095 0.000 1.547 224 S CA -0.284 57.941 58.200 0.041 0.000 1.186 224 S CB 0.233 63.445 63.200 0.020 0.000 1.069 224 S HN 0.493 nan 8.310 nan 0.000 0.473 225 A N 3.133 125.850 122.820 -0.172 0.000 2.252 225 A HA 0.391 4.712 4.320 0.002 0.000 0.213 225 A C 0.212 177.385 177.584 -0.684 0.000 1.188 225 A CA 0.242 51.971 52.037 -0.513 0.000 0.863 225 A CB -0.001 18.526 19.000 -0.789 0.000 0.893 225 A HN 0.763 nan 8.150 nan 0.000 0.495 226 Y N -0.292 120.026 120.300 0.030 0.000 2.721 226 Y HA 0.289 4.840 4.550 0.001 0.000 0.251 226 Y C 0.528 176.600 175.900 0.286 0.000 1.136 226 Y CA -0.837 57.346 58.100 0.139 0.000 1.142 226 Y CB -0.008 38.486 38.460 0.056 0.000 1.212 226 Y HN 0.320 nan 8.280 nan 0.000 0.565 227 Q N 1.037 120.994 119.800 0.262 0.000 2.247 227 Q HA 0.303 4.644 4.340 0.002 0.000 0.288 227 Q C 1.127 177.249 176.000 0.202 0.000 1.079 227 Q CA 1.645 57.575 55.803 0.212 0.000 0.932 227 Q CB 0.279 29.102 28.738 0.141 0.000 1.133 227 Q HN 0.820 nan 8.270 nan 0.000 0.377 228 G N 3.412 112.284 108.800 0.119 0.000 2.278 228 G HA2 -0.268 3.693 3.960 0.002 0.000 0.210 228 G HA3 -0.268 3.693 3.960 0.002 0.000 0.210 228 G C 0.248 175.063 174.900 -0.143 0.000 1.000 228 G CA 0.056 45.107 45.100 -0.082 0.000 0.635 228 G HN 0.652 nan 8.290 nan 0.000 0.495 229 F N 1.756 121.741 119.950 0.058 0.000 2.743 229 F HA 0.513 5.041 4.527 0.002 0.000 0.297 229 F C 2.624 178.446 175.800 0.037 0.000 1.131 229 F CA 1.286 59.312 58.000 0.044 0.000 1.426 229 F CB 0.228 39.275 39.000 0.079 0.000 1.116 229 F HN 0.361 nan 8.300 nan 0.000 0.583 230 A N -0.375 122.568 122.820 0.205 0.000 1.878 230 A HA -0.077 4.244 4.320 0.002 0.000 0.213 230 A C 2.147 179.791 177.584 0.100 0.000 1.192 230 A CA 1.658 53.792 52.037 0.161 0.000 0.619 230 A CB -0.710 18.404 19.000 0.191 0.000 0.837 230 A HN 0.293 nan 8.150 nan 0.000 0.446 231 S N -3.404 112.335 115.700 0.065 0.000 2.559 231 S HA 0.430 4.901 4.470 0.002 0.000 0.226 231 S C 1.380 175.969 174.600 -0.019 0.000 1.030 231 S CA 1.145 59.363 58.200 0.031 0.000 0.956 231 S CB 0.391 63.613 63.200 0.037 0.000 0.900 231 S HN 1.910 nan 8.310 nan 0.000 0.510 232 G N 1.743 110.506 108.800 -0.061 0.000 2.179 232 G HA2 -0.253 3.708 3.960 0.002 0.000 0.260 232 G HA3 -0.253 3.708 3.960 0.002 0.000 0.260 232 G C -0.121 174.687 174.900 -0.152 0.000 0.977 232 G CA 0.224 45.240 45.100 -0.140 0.000 0.641 232 G HN 0.697 nan 8.290 nan 0.000 0.533 233 N N 0.031 118.679 118.700 -0.088 0.000 2.448 233 N HA 0.475 5.216 4.740 0.002 0.000 0.279 233 N C 1.412 176.905 175.510 -0.027 0.000 1.025 233 N CA -0.549 52.461 53.050 -0.067 0.000 0.898 233 N CB 1.550 40.023 38.487 -0.022 0.000 1.303 233 N HN 0.031 nan 8.380 nan 0.000 0.495 234 L N 2.737 123.934 121.223 -0.043 0.000 2.046 234 L HA -0.132 4.209 4.340 0.002 0.000 0.208 234 L C 2.376 179.307 176.870 0.101 0.000 1.077 234 L CA 1.438 56.298 54.840 0.034 0.000 0.747 234 L CB -0.140 41.953 42.059 0.057 0.000 0.896 234 L HN 0.696 nan 8.230 nan 0.000 0.432 235 E N 0.197 120.461 120.200 0.107 0.000 2.047 235 E HA -0.270 4.081 4.350 0.002 0.000 0.191 235 E C 2.403 179.082 176.600 0.132 0.000 0.987 235 E CA 1.062 57.536 56.400 0.124 0.000 0.799 235 E CB -0.060 29.712 29.700 0.121 0.000 0.752 235 E HN 0.267 nan 8.360 nan 0.000 0.449 236 R N 0.186 120.756 120.500 0.116 0.000 2.081 236 R HA -0.154 4.187 4.340 0.002 0.000 0.235 236 R C 1.519 177.915 176.300 0.159 0.000 1.131 236 R CA 1.913 58.093 56.100 0.133 0.000 0.960 236 R CB -0.100 30.246 30.300 0.077 0.000 0.856 236 R HN 0.230 nan 8.270 nan 0.000 0.436 237 D N -0.163 120.313 120.400 0.127 0.000 2.264 237 D HA -0.089 4.552 4.640 0.002 0.000 0.208 237 D C 1.081 177.455 176.300 0.124 0.000 0.966 237 D CA 1.153 55.237 54.000 0.141 0.000 0.864 237 D CB 0.066 40.945 40.800 0.131 0.000 0.933 237 D HN 0.340 nan 8.370 nan 0.000 0.499 238 A N -0.774 122.106 122.820 0.101 0.000 2.278 238 A HA 0.046 4.367 4.320 0.002 0.000 0.212 238 A C 1.722 179.301 177.584 -0.008 0.000 1.213 238 A CA -0.309 51.739 52.037 0.017 0.000 0.840 238 A CB -0.868 18.147 19.000 0.025 0.000 0.866 238 A HN 0.309 nan 8.150 nan 0.000 0.489 239 W N 0.874 122.129 121.300 -0.075 0.000 2.335 239 W HA -0.263 4.398 4.660 0.002 0.000 0.311 239 W C 2.215 178.642 176.519 -0.153 0.000 1.213 239 W CA 2.548 59.854 57.345 -0.066 0.000 1.274 239 W CB -0.093 29.354 29.460 -0.021 0.000 1.148 239 W HN 0.363 nan 8.180 nan 0.000 0.498 240 A N 0.268 123.001 122.820 -0.144 0.000 1.908 240 A HA -0.208 4.113 4.320 0.002 0.000 0.218 240 A C 1.969 179.158 177.584 -0.658 0.000 1.181 240 A CA 2.083 53.764 52.037 -0.594 0.000 0.627 240 A CB -1.058 17.136 19.000 -1.344 0.000 0.818 240 A HN 0.413 nan 8.150 nan 0.000 0.445 241 I N -1.000 119.094 120.570 -0.794 0.000 2.226 241 I HA -0.270 3.901 4.170 0.002 0.000 0.245 241 I C 2.742 178.607 176.117 -0.419 0.000 1.100 241 I CA 1.478 62.221 61.300 -0.927 0.000 1.374 241 I CB -0.316 37.271 38.000 -0.689 0.000 1.057 241 I HN 0.269 nan 8.210 nan 0.000 0.413 242 R N -0.568 119.735 120.500 -0.330 0.000 2.115 242 R HA -0.186 4.155 4.340 0.002 0.000 0.230 242 R C 2.321 178.458 176.300 -0.272 0.000 1.111 242 R CA 1.283 57.245 56.100 -0.229 0.000 0.976 242 R CB -0.424 29.743 30.300 -0.222 0.000 0.870 242 R HN 0.336 nan 8.270 nan 0.000 0.445 243 Y N 0.305 120.235 120.300 -0.617 0.000 2.200 243 Y HA -0.176 4.374 4.550 0.002 0.000 0.290 243 Y C 1.663 177.438 175.900 -0.207 0.000 1.137 243 Y CA 1.278 59.027 58.100 -0.585 0.000 1.163 243 Y CB -0.237 37.615 38.460 -1.013 0.000 0.988 243 Y HN -0.126 nan 8.280 nan 0.000 0.518 244 F N -0.820 118.912 119.950 -0.364 0.000 2.171 244 F HA -0.211 4.317 4.527 0.001 0.000 0.300 244 F C 2.419 178.236 175.800 0.028 0.000 1.090 244 F CA 1.493 59.339 58.000 -0.257 0.000 1.293 244 F CB -1.019 37.628 39.000 -0.588 0.000 1.013 244 F HN -0.123 nan 8.300 nan 0.000 0.486 245 V N -0.076 119.987 119.914 0.249 0.000 2.252 245 V HA -0.341 3.780 4.120 0.002 0.000 0.249 245 V C 2.479 178.614 176.094 0.068 0.000 1.056 245 V CA 2.254 64.719 62.300 0.275 0.000 1.022 245 V CB -1.253 30.677 31.823 0.179 0.000 0.641 245 V HN 0.514 nan 8.190 nan 0.000 0.445 246 S N -0.586 115.067 115.700 -0.079 0.000 2.423 246 S HA -0.138 4.333 4.470 0.002 0.000 0.231 246 S C 1.640 176.124 174.600 -0.194 0.000 1.014 246 S CA 0.982 59.102 58.200 -0.134 0.000 0.965 246 S CB -0.350 62.754 63.200 -0.159 0.000 0.785 246 S HN 0.597 nan 8.310 nan 0.000 0.495 247 E N 1.234 121.256 120.200 -0.295 0.000 2.511 247 E HA 0.168 4.519 4.350 0.002 0.000 0.196 247 E C 1.296 177.760 176.600 -0.228 0.000 1.066 247 E CA 0.573 56.793 56.400 -0.301 0.000 0.871 247 E CB -0.339 29.117 29.700 -0.406 0.000 0.863 247 E HN 0.773 nan 8.360 nan 0.000 0.520 248 G N 0.984 109.731 108.800 -0.089 0.000 2.132 248 G HA2 -0.269 3.692 3.960 0.002 0.000 0.228 248 G HA3 -0.269 3.692 3.960 0.002 0.000 0.228 248 G C -0.048 174.824 174.900 -0.047 0.000 1.000 248 G CA -0.237 44.814 45.100 -0.082 0.000 0.693 248 G HN 0.181 nan 8.290 nan 0.000 0.515 249 F N 1.185 121.193 119.950 0.097 0.000 2.375 249 F HA 0.501 5.029 4.527 0.002 0.000 0.333 249 F C 1.112 177.061 175.800 0.249 0.000 1.104 249 F CA -0.302 57.818 58.000 0.199 0.000 1.149 249 F CB 0.796 39.997 39.000 0.334 0.000 1.190 249 F HN 0.102 nan 8.300 nan 0.000 0.533 250 E N 2.952 123.379 120.200 0.378 0.000 2.266 250 E HA 0.518 4.869 4.350 0.002 0.000 0.277 250 E C -1.151 175.566 176.600 0.195 0.000 1.018 250 E CA -0.456 56.069 56.400 0.208 0.000 0.840 250 E CB 1.598 31.410 29.700 0.187 0.000 1.082 250 E HN 0.447 nan 8.360 nan 0.000 0.395 251 F N -0.464 119.418 119.950 -0.113 0.000 2.807 251 F HA 0.529 5.057 4.527 0.001 0.000 0.316 251 F C -1.928 173.778 175.800 -0.156 0.000 1.162 251 F CA -1.378 56.335 58.000 -0.478 0.000 0.910 251 F CB 0.716 39.528 39.000 -0.313 0.000 1.314 251 F HN 0.155 nan 8.300 nan 0.000 0.454 252 F N 1.292 121.178 119.950 -0.107 0.000 2.507 252 F HA 0.675 5.203 4.527 0.002 0.000 0.327 252 F C -0.099 175.854 175.800 0.255 0.000 1.068 252 F CA -2.180 55.762 58.000 -0.097 0.000 0.965 252 F CB 1.736 40.382 39.000 -0.590 0.000 1.192 252 F HN 0.910 nan 8.300 nan 0.000 0.476 253 C N 2.856 122.412 119.300 0.426 0.000 2.660 253 C HA 0.797 5.258 4.460 0.002 0.000 0.336 253 C C -0.334 174.840 174.990 0.307 0.000 1.058 253 C CA -0.647 58.634 59.018 0.439 0.000 1.368 253 C CB -0.767 27.180 27.740 0.345 0.000 1.884 253 C HN 0.937 nan 8.230 nan 0.000 0.454 254 A N 6.105 129.170 122.820 0.409 0.000 2.410 254 A HA 0.488 4.809 4.320 0.002 0.000 0.292 254 A C 0.080 177.742 177.584 0.130 0.000 1.232 254 A CA 0.195 52.404 52.037 0.287 0.000 0.893 254 A CB 0.132 19.349 19.000 0.362 0.000 1.131 254 A HN 0.912 nan 8.150 nan 0.000 0.530 255 Q N 1.416 121.249 119.800 0.055 0.000 2.241 255 Q HA 0.510 4.851 4.340 0.002 0.000 0.254 255 Q C -0.174 175.721 176.000 -0.176 0.000 0.917 255 Q CA -0.332 55.405 55.803 -0.110 0.000 0.919 255 Q CB 1.805 30.450 28.738 -0.155 0.000 1.237 255 Q HN 0.659 nan 8.270 nan 0.000 0.434 256 S N 1.338 116.840 115.700 -0.330 0.000 2.501 256 S HA 0.537 5.008 4.470 0.002 0.000 0.301 256 S C -0.746 173.551 174.600 -0.506 0.000 1.096 256 S CA -0.572 57.458 58.200 -0.285 0.000 1.063 256 S CB 0.470 63.512 63.200 -0.263 0.000 1.042 256 S HN 0.562 nan 8.310 nan 0.000 0.494 257 F N 2.106 122.068 119.950 0.020 0.000 2.698 257 F HA 0.307 4.835 4.527 0.001 0.000 0.304 257 F C 2.006 177.805 175.800 -0.002 0.000 1.108 257 F CA -0.344 57.701 58.000 0.075 0.000 1.263 257 F CB 0.247 39.245 39.000 -0.003 0.000 1.013 257 F HN 0.490 nan 8.300 nan 0.000 0.532 258 S N 0.211 115.888 115.700 -0.038 0.000 2.382 258 S HA -0.156 4.315 4.470 0.002 0.000 0.228 258 S C 1.977 176.244 174.600 -0.555 0.000 1.027 258 S CA 1.465 59.508 58.200 -0.262 0.000 0.991 258 S CB 0.017 63.110 63.200 -0.177 0.000 0.823 258 S HN 0.243 nan 8.310 nan 0.000 0.469 259 K N 1.695 121.941 120.400 -0.258 0.000 2.172 259 K HA 0.129 4.450 4.320 0.002 0.000 0.203 259 K C 1.703 178.481 176.600 0.298 0.000 1.040 259 K CA 0.972 57.193 56.287 -0.110 0.000 0.974 259 K CB -0.334 32.061 32.500 -0.176 0.000 0.857 259 K HN 0.367 nan 8.250 nan 0.000 0.464 260 N N -0.214 118.756 118.700 0.450 0.000 2.396 260 N HA -0.095 4.646 4.740 0.002 0.000 0.180 260 N C 0.885 176.687 175.510 0.486 0.000 1.028 260 N CA 1.110 54.480 53.050 0.533 0.000 0.893 260 N CB -0.332 38.466 38.487 0.518 0.000 0.967 260 N HN 0.081 nan 8.380 nan 0.000 0.440 261 F N -0.399 119.765 119.950 0.358 0.000 2.678 261 F HA 0.410 4.938 4.527 0.002 0.000 0.305 261 F C 1.634 177.488 175.800 0.090 0.000 1.090 261 F CA 0.076 58.229 58.000 0.254 0.000 1.272 261 F CB 0.252 39.316 39.000 0.107 0.000 1.060 261 F HN 0.184 nan 8.300 nan 0.000 0.576 262 G N 1.296 110.185 108.800 0.150 0.000 2.258 262 G HA2 -0.321 3.640 3.960 0.002 0.000 0.274 262 G HA3 -0.321 3.640 3.960 0.002 0.000 0.274 262 G C 0.565 175.454 174.900 -0.018 0.000 1.021 262 G CA 0.291 45.404 45.100 0.021 0.000 0.798 262 G HN 0.398 nan 8.290 nan 0.000 0.507 263 L N -0.006 121.174 121.223 -0.072 0.000 2.928 263 L HA 0.290 4.631 4.340 0.002 0.000 0.236 263 L C 2.039 178.911 176.870 0.004 0.000 1.290 263 L CA -0.800 54.048 54.840 0.013 0.000 1.099 263 L CB -0.415 41.651 42.059 0.011 0.000 1.437 263 L HN 0.305 nan 8.230 nan 0.000 0.493 264 Y N 0.736 121.098 120.300 0.102 0.000 2.062 264 Y HA -0.355 4.196 4.550 0.001 0.000 0.276 264 Y C 2.386 178.310 175.900 0.040 0.000 1.189 264 Y CA 1.946 60.097 58.100 0.084 0.000 1.130 264 Y CB -0.535 37.986 38.460 0.102 0.000 0.959 264 Y HN 0.578 nan 8.280 nan 0.000 0.499 265 N N -0.534 118.288 118.700 0.204 0.000 2.322 265 N HA -0.054 4.687 4.740 0.002 0.000 0.194 265 N C 0.556 176.079 175.510 0.023 0.000 1.126 265 N CA 0.535 53.638 53.050 0.087 0.000 0.845 265 N CB -0.196 38.330 38.487 0.065 0.000 0.976 265 N HN 0.329 nan 8.380 nan 0.000 0.475 266 E N 0.714 120.917 120.200 0.005 0.000 2.481 266 E HA 0.099 4.450 4.350 0.002 0.000 0.198 266 E C -0.243 176.299 176.600 -0.098 0.000 1.027 266 E CA -0.141 56.225 56.400 -0.057 0.000 0.900 266 E CB 0.226 29.880 29.700 -0.078 0.000 0.993 266 E HN 0.161 nan 8.360 nan 0.000 0.482 267 R N -0.040 120.421 120.500 -0.065 0.000 3.146 267 R HA -0.116 4.225 4.340 0.002 0.000 0.250 267 R C -0.655 175.562 176.300 -0.139 0.000 0.912 267 R CA 0.231 56.277 56.100 -0.090 0.000 0.633 267 R CB -3.162 27.063 30.300 -0.126 0.000 1.180 267 R HN -0.079 nan 8.270 nan 0.000 0.464 268 V N 0.010 119.871 119.914 -0.089 0.000 2.334 268 V HA 0.853 4.974 4.120 0.002 0.000 0.281 268 V C 1.137 177.330 176.094 0.164 0.000 1.016 268 V CA -0.016 62.226 62.300 -0.097 0.000 0.832 268 V CB 2.021 33.734 31.823 -0.183 0.000 0.999 268 V HN 0.621 nan 8.190 nan 0.000 0.439 269 G N 3.172 112.101 108.800 0.215 0.000 2.708 269 G HA2 0.664 4.625 3.960 0.002 0.000 0.289 269 G HA3 0.664 4.625 3.960 0.002 0.000 0.289 269 G C -1.759 173.415 174.900 0.456 0.000 1.416 269 G CA -0.806 44.498 45.100 0.340 0.000 0.829 269 G HN 0.616 nan 8.290 nan 0.000 0.480 270 N N -0.992 117.916 118.700 0.346 0.000 2.425 270 N HA 0.427 5.168 4.740 0.002 0.000 0.289 270 N C -1.638 173.956 175.510 0.139 0.000 1.074 270 N CA -0.600 52.607 53.050 0.261 0.000 0.905 270 N CB 2.034 40.616 38.487 0.157 0.000 1.586 270 N HN 0.457 nan 8.380 nan 0.000 0.490 271 L N 3.064 124.342 121.223 0.092 0.000 2.261 271 L HA 0.526 4.867 4.340 0.002 0.000 0.289 271 L C -0.398 176.436 176.870 -0.061 0.000 1.059 271 L CA 0.200 55.042 54.840 0.003 0.000 0.816 271 L CB 0.493 42.494 42.059 -0.097 0.000 1.191 271 L HN 0.575 nan 8.230 nan 0.000 0.431 272 T N 4.540 119.078 114.554 -0.025 0.000 2.817 272 T HA 0.516 4.867 4.350 0.002 0.000 0.293 272 T C -0.481 174.174 174.700 -0.075 0.000 0.964 272 T CA -0.268 61.801 62.100 -0.052 0.000 1.085 272 T CB 0.978 69.835 68.868 -0.018 0.000 0.921 272 T HN 0.340 nan 8.240 nan 0.000 0.502 273 V N 4.477 124.324 119.914 -0.112 0.000 2.444 273 V HA 0.417 4.538 4.120 0.002 0.000 0.294 273 V C -0.254 175.730 176.094 -0.183 0.000 1.022 273 V CA -0.817 61.444 62.300 -0.064 0.000 0.850 273 V CB 1.834 33.631 31.823 -0.044 0.000 0.992 273 V HN 0.660 nan 8.190 nan 0.000 0.426 274 V N 4.242 123.938 119.914 -0.364 0.000 2.370 274 V HA 0.844 4.965 4.120 0.002 0.000 0.283 274 V C 0.716 176.681 176.094 -0.215 0.000 1.023 274 V CA -0.001 62.059 62.300 -0.399 0.000 0.857 274 V CB 1.463 32.795 31.823 -0.818 0.000 0.985 274 V HN 0.965 nan 8.190 nan 0.000 0.443 275 G N 3.013 111.753 108.800 -0.099 0.000 2.685 275 G HA2 0.476 4.437 3.960 0.002 0.000 0.298 275 G HA3 0.476 4.437 3.960 0.002 0.000 0.298 275 G C 0.300 175.197 174.900 -0.004 0.000 1.277 275 G CA -0.474 44.614 45.100 -0.020 0.000 0.986 275 G HN 0.458 nan 8.290 nan 0.000 0.487 276 K N -0.737 119.677 120.400 0.024 0.000 2.116 276 K HA 0.077 4.398 4.320 0.002 0.000 0.203 276 K C 0.965 177.569 176.600 0.006 0.000 1.052 276 K CA 1.081 57.380 56.287 0.019 0.000 0.952 276 K CB 0.162 32.681 32.500 0.032 0.000 0.729 276 K HN 0.680 nan 8.250 nan 0.000 0.446 277 E N -1.628 118.576 120.200 0.005 0.000 2.446 277 E HA 0.256 4.607 4.350 0.002 0.000 0.276 277 E C -2.633 173.963 176.600 -0.008 0.000 0.969 277 E CA -1.535 54.864 56.400 -0.002 0.000 0.800 277 E CB 1.074 30.775 29.700 0.002 0.000 1.341 277 E HN -0.218 nan 8.360 nan 0.000 0.460 278 P HA -0.100 nan 4.420 nan 0.000 0.216 278 P C 1.715 179.006 177.300 -0.015 0.000 1.150 278 P CA 2.847 65.936 63.100 -0.017 0.000 0.837 278 P CB -0.216 31.474 31.700 -0.017 0.000 0.786 279 E N -0.120 120.074 120.200 -0.011 0.000 2.110 279 E HA -0.203 4.148 4.350 0.002 0.000 0.193 279 E C 2.062 178.657 176.600 -0.007 0.000 0.988 279 E CA 1.890 58.283 56.400 -0.011 0.000 0.804 279 E CB -1.717 27.978 29.700 -0.008 0.000 0.745 279 E HN 0.221 nan 8.360 nan 0.000 0.458 280 S N 0.284 115.986 115.700 0.003 0.000 2.359 280 S HA -0.126 4.345 4.470 0.002 0.000 0.224 280 S C 2.010 176.612 174.600 0.004 0.000 1.035 280 S CA 1.332 59.542 58.200 0.017 0.000 1.018 280 S CB -0.215 63.005 63.200 0.033 0.000 0.876 280 S HN 0.535 nan 8.310 nan 0.000 0.448 281 I N 1.608 122.171 120.570 -0.013 0.000 2.179 281 I HA -0.093 4.078 4.170 0.002 0.000 0.242 281 I C 2.187 178.282 176.117 -0.037 0.000 1.088 281 I CA 1.031 62.312 61.300 -0.031 0.000 1.357 281 I CB -1.407 36.569 38.000 -0.039 0.000 1.051 281 I HN 0.270 nan 8.210 nan 0.000 0.409 282 L N 0.297 121.501 121.223 -0.031 0.000 2.042 282 L HA -0.268 4.073 4.340 0.002 0.000 0.210 282 L C 2.734 179.578 176.870 -0.043 0.000 1.076 282 L CA 1.595 56.414 54.840 -0.035 0.000 0.749 282 L CB -1.381 40.660 42.059 -0.030 0.000 0.893 282 L HN 0.325 nan 8.230 nan 0.000 0.432 283 Q N -0.730 119.045 119.800 -0.041 0.000 2.020 283 Q HA -0.140 4.201 4.340 0.002 0.000 0.202 283 Q C 2.387 178.355 176.000 -0.053 0.000 0.982 283 Q CA 1.617 57.384 55.803 -0.061 0.000 0.838 283 Q CB -0.554 28.152 28.738 -0.053 0.000 0.899 283 Q HN 0.509 nan 8.270 nan 0.000 0.423 284 V N 0.979 120.882 119.914 -0.019 0.000 2.255 284 V HA -0.273 3.848 4.120 0.002 0.000 0.247 284 V C 2.409 178.462 176.094 -0.069 0.000 1.051 284 V CA 2.252 64.531 62.300 -0.035 0.000 1.018 284 V CB -0.722 31.004 31.823 -0.162 0.000 0.641 284 V HN 0.479 nan 8.190 nan 0.000 0.445 285 L N 0.791 121.968 121.223 -0.077 0.000 2.131 285 L HA -0.163 4.178 4.340 0.002 0.000 0.210 285 L C 2.727 179.574 176.870 -0.038 0.000 1.092 285 L CA 1.812 56.614 54.840 -0.064 0.000 0.759 285 L CB -0.801 41.225 42.059 -0.055 0.000 0.903 285 L HN 0.592 nan 8.230 nan 0.000 0.435 286 S N -0.597 115.076 115.700 -0.045 0.000 2.383 286 S HA -0.234 4.237 4.470 0.002 0.000 0.227 286 S C 1.882 176.461 174.600 -0.035 0.000 1.026 286 S CA 0.937 59.110 58.200 -0.045 0.000 0.981 286 S CB -0.297 62.865 63.200 -0.064 0.000 0.818 286 S HN 0.460 nan 8.310 nan 0.000 0.472 287 Q N 0.230 120.002 119.800 -0.047 0.000 2.079 287 Q HA 0.059 4.400 4.340 0.002 0.000 0.200 287 Q C 2.380 178.480 176.000 0.166 0.000 0.974 287 Q CA 1.509 57.325 55.803 0.021 0.000 0.840 287 Q CB -0.307 28.331 28.738 -0.167 0.000 0.898 287 Q HN 0.477 nan 8.270 nan 0.000 0.430 288 M N 0.475 120.154 119.600 0.132 0.000 2.149 288 M HA -0.189 4.292 4.480 0.002 0.000 0.261 288 M C 1.715 178.026 176.300 0.017 0.000 1.064 288 M CA 1.545 56.892 55.300 0.077 0.000 1.102 288 M CB -0.774 31.811 32.600 -0.024 0.000 1.369 288 M HN 0.277 nan 8.290 nan 0.000 0.408 289 E N -0.034 120.169 120.200 0.005 0.000 2.110 289 E HA -0.158 4.193 4.350 0.002 0.000 0.193 289 E C 2.185 178.770 176.600 -0.025 0.000 0.988 289 E CA 1.359 57.749 56.400 -0.017 0.000 0.804 289 E CB 0.011 29.703 29.700 -0.014 0.000 0.745 289 E HN 0.412 nan 8.360 nan 0.000 0.458 290 K N 0.382 120.791 120.400 0.014 0.000 2.025 290 K HA -0.089 4.232 4.320 0.002 0.000 0.207 290 K C 2.141 178.732 176.600 -0.014 0.000 1.049 290 K CA 1.061 57.361 56.287 0.020 0.000 0.933 290 K CB -0.578 31.975 32.500 0.088 0.000 0.714 290 K HN 0.247 nan 8.250 nan 0.000 0.438 291 I N 0.596 121.168 120.570 0.002 0.000 2.226 291 I HA -0.227 3.944 4.170 0.002 0.000 0.245 291 I C 2.320 178.294 176.117 -0.238 0.000 1.100 291 I CA 1.146 62.406 61.300 -0.067 0.000 1.374 291 I CB -0.519 37.483 38.000 0.002 0.000 1.057 291 I HN -0.005 nan 8.210 nan 0.000 0.413 292 V N 0.874 120.616 119.914 -0.288 0.000 2.343 292 V HA -0.278 3.843 4.120 0.002 0.000 0.247 292 V C 2.663 178.515 176.094 -0.404 0.000 1.051 292 V CA 1.911 63.892 62.300 -0.532 0.000 1.036 292 V CB -0.737 30.891 31.823 -0.326 0.000 0.654 292 V HN 0.381 nan 8.190 nan 0.000 0.451 293 R N 1.457 121.835 120.500 -0.203 0.000 2.091 293 R HA -0.140 4.201 4.340 0.002 0.000 0.238 293 R C 1.957 178.185 176.300 -0.121 0.000 1.136 293 R CA 2.242 58.264 56.100 -0.131 0.000 0.959 293 R CB -0.847 29.403 30.300 -0.083 0.000 0.856 293 R HN 0.701 nan 8.270 nan 0.000 0.437 294 I N -2.283 118.211 120.570 -0.126 0.000 3.735 294 I HA 0.156 4.327 4.170 0.002 0.000 0.310 294 I C -0.002 176.053 176.117 -0.104 0.000 1.270 294 I CA 0.700 61.946 61.300 -0.091 0.000 1.207 294 I CB 0.108 38.069 38.000 -0.066 0.000 1.013 294 I HN -0.021 nan 8.210 nan 0.000 0.452 295 T N 0.501 114.942 114.554 -0.189 0.000 3.238 295 T HA 0.087 4.438 4.350 0.002 0.000 0.242 295 T C 0.788 175.497 174.700 0.015 0.000 0.980 295 T CA 0.786 62.787 62.100 -0.165 0.000 1.235 295 T CB -0.121 68.500 68.868 -0.412 0.000 1.069 295 T HN 0.741 nan 8.240 nan 0.000 0.407 296 W N 0.369 121.678 121.300 0.016 0.000 2.534 296 W HA 0.729 5.390 4.660 0.002 0.000 0.339 296 W C 0.966 177.486 176.519 0.001 0.000 0.961 296 W CA -0.131 57.222 57.345 0.013 0.000 1.545 296 W CB -0.084 29.388 29.460 0.021 0.000 1.104 296 W HN 0.314 nan 8.180 nan 0.000 0.538 297 S N 0.974 116.715 115.700 0.067 0.000 1.476 297 S HA -0.315 4.156 4.470 0.002 0.000 0.242 297 S C 0.119 174.758 174.600 0.066 0.000 0.711 297 S CA 2.168 60.380 58.200 0.019 0.000 1.268 297 S CB -1.889 61.311 63.200 -0.000 0.000 1.523 297 S HN 0.939 nan 8.310 nan 0.000 0.510 298 N N 0.689 119.542 118.700 0.255 0.000 2.961 298 N HA 0.693 5.434 4.740 0.002 0.000 0.245 298 N C -3.390 172.314 175.510 0.323 0.000 1.404 298 N CA -1.046 52.167 53.050 0.272 0.000 0.880 298 N CB 1.413 39.966 38.487 0.109 0.000 1.461 298 N HN 0.310 nan 8.380 nan 0.000 0.510 299 P HA 0.505 nan 4.420 nan 0.000 0.283 299 P C -2.779 174.490 177.300 -0.053 0.000 1.278 299 P CA -1.467 61.623 63.100 -0.017 0.000 0.834 299 P CB 0.635 32.323 31.700 -0.019 0.000 1.150 300 P HA 0.177 nan 4.420 nan 0.000 0.278 300 P C 0.052 177.266 177.300 -0.143 0.000 1.238 300 P CA -0.205 62.826 63.100 -0.115 0.000 0.794 300 P CB 0.976 32.587 31.700 -0.147 0.000 0.955 301 A N 1.997 124.761 122.820 -0.094 0.000 1.887 301 A HA -0.123 4.198 4.320 0.002 0.000 0.212 301 A C 2.294 179.789 177.584 -0.149 0.000 1.198 301 A CA 1.249 53.221 52.037 -0.107 0.000 0.628 301 A CB -1.122 17.857 19.000 -0.034 0.000 0.847 301 A HN 0.545 nan 8.150 nan 0.000 0.449 302 Q N 0.355 120.089 119.800 -0.109 0.000 2.045 302 Q HA -0.117 4.224 4.340 0.002 0.000 0.206 302 Q C 1.915 177.809 176.000 -0.176 0.000 0.991 302 Q CA 2.707 58.444 55.803 -0.109 0.000 0.851 302 Q CB -1.063 27.636 28.738 -0.066 0.000 0.911 302 Q HN 0.480 nan 8.270 nan 0.000 0.418 303 G N -0.318 108.351 108.800 -0.218 0.000 2.418 303 G HA2 -0.187 3.774 3.960 0.002 0.000 0.217 303 G HA3 -0.187 3.774 3.960 0.002 0.000 0.217 303 G C 1.504 176.129 174.900 -0.459 0.000 1.158 303 G CA 1.053 45.981 45.100 -0.287 0.000 0.771 303 G HN 0.566 nan 8.290 nan 0.000 0.545 304 A N 0.706 123.169 122.820 -0.596 0.000 1.940 304 A HA -0.046 4.275 4.320 0.002 0.000 0.219 304 A C 2.429 179.745 177.584 -0.446 0.000 1.176 304 A CA 1.722 53.229 52.037 -0.884 0.000 0.631 304 A CB -0.390 18.031 19.000 -0.965 0.000 0.814 304 A HN 0.364 nan 8.150 nan 0.000 0.446 305 R N -0.802 119.523 120.500 -0.293 0.000 2.092 305 R HA 0.017 4.358 4.340 0.002 0.000 0.231 305 R C 1.942 178.136 176.300 -0.177 0.000 1.119 305 R CA 1.378 57.369 56.100 -0.181 0.000 0.970 305 R CB -0.391 29.827 30.300 -0.137 0.000 0.864 305 R HN 0.594 nan 8.270 nan 0.000 0.440 306 I N -0.072 120.368 120.570 -0.216 0.000 2.202 306 I HA -0.254 3.917 4.170 0.002 0.000 0.242 306 I C 2.138 178.089 176.117 -0.278 0.000 1.091 306 I CA 1.100 62.285 61.300 -0.190 0.000 1.368 306 I CB -0.177 37.725 38.000 -0.164 0.000 1.058 306 I HN -0.036 nan 8.210 nan 0.000 0.410 307 V N 0.968 120.572 119.914 -0.516 0.000 2.307 307 V HA -0.276 3.845 4.120 0.002 0.000 0.245 307 V C 2.725 178.602 176.094 -0.362 0.000 1.045 307 V CA 1.951 63.777 62.300 -0.790 0.000 1.024 307 V CB -1.095 30.079 31.823 -1.083 0.000 0.651 307 V HN 0.484 nan 8.190 nan 0.000 0.449 308 A N 0.030 122.745 122.820 -0.174 0.000 1.883 308 A HA -0.234 4.087 4.320 0.002 0.000 0.217 308 A C 2.472 180.008 177.584 -0.079 0.000 1.186 308 A CA 2.454 54.439 52.037 -0.087 0.000 0.624 308 A CB -0.829 18.159 19.000 -0.020 0.000 0.822 308 A HN 0.526 nan 8.150 nan 0.000 0.444 309 S N -0.576 115.077 115.700 -0.077 0.000 2.399 309 S HA -0.114 4.357 4.470 0.002 0.000 0.231 309 S C 1.966 176.562 174.600 -0.007 0.000 1.022 309 S CA 1.682 59.858 58.200 -0.040 0.000 0.983 309 S CB -0.474 62.702 63.200 -0.040 0.000 0.803 309 S HN 0.710 nan 8.310 nan 0.000 0.480 310 T N 2.727 117.276 114.554 -0.008 0.000 2.732 310 T HA 0.139 4.490 4.350 0.002 0.000 0.261 310 T C 1.683 176.453 174.700 0.116 0.000 1.040 310 T CA 0.829 62.967 62.100 0.063 0.000 1.145 310 T CB -0.334 68.597 68.868 0.106 0.000 0.866 310 T HN 0.265 nan 8.240 nan 0.000 0.427 311 L N 1.733 122.991 121.223 0.058 0.000 2.376 311 L HA 0.022 4.363 4.340 0.002 0.000 0.219 311 L C 2.462 179.348 176.870 0.027 0.000 1.133 311 L CA 0.901 55.815 54.840 0.123 0.000 0.816 311 L CB -0.511 41.555 42.059 0.012 0.000 0.933 311 L HN 0.352 nan 8.230 nan 0.000 0.449 312 S N -2.293 113.407 115.700 0.000 0.000 2.535 312 S HA 0.017 4.488 4.470 0.002 0.000 0.214 312 S C 0.796 175.394 174.600 -0.003 0.000 0.980 312 S CA -0.439 57.744 58.200 -0.028 0.000 0.907 312 S CB -0.153 63.025 63.200 -0.037 0.000 0.790 312 S HN 0.356 nan 8.310 nan 0.000 0.510 313 N N 2.176 120.901 118.700 0.041 0.000 2.437 313 N HA 0.319 5.060 4.740 0.002 0.000 0.259 313 N C -2.436 173.139 175.510 0.109 0.000 0.983 313 N CA -1.862 51.221 53.050 0.056 0.000 0.937 313 N CB 1.946 40.466 38.487 0.056 0.000 1.122 313 N HN -0.097 nan 8.380 nan 0.000 0.499 314 P HA -0.108 nan 4.420 nan 0.000 0.218 314 P C 0.847 178.262 177.300 0.191 0.000 1.148 314 P CA 1.141 64.315 63.100 0.122 0.000 0.822 314 P CB 0.512 32.249 31.700 0.061 0.000 0.784 315 E N -0.476 119.804 120.200 0.132 0.000 2.046 315 E HA -0.096 4.255 4.350 0.002 0.000 0.190 315 E C 1.915 178.594 176.600 0.132 0.000 0.982 315 E CA 0.739 57.208 56.400 0.115 0.000 0.800 315 E CB -0.544 29.201 29.700 0.074 0.000 0.756 315 E HN 0.100 nan 8.360 nan 0.000 0.449 316 L N 0.195 121.499 121.223 0.137 0.000 2.083 316 L HA -0.134 4.207 4.340 0.002 0.000 0.209 316 L C 2.382 179.379 176.870 0.212 0.000 1.083 316 L CA 0.924 55.847 54.840 0.139 0.000 0.752 316 L CB -0.456 41.670 42.059 0.111 0.000 0.899 316 L HN 0.232 nan 8.230 nan 0.000 0.433 317 F N 1.178 121.207 119.950 0.133 0.000 2.095 317 F HA -0.288 4.240 4.527 0.001 0.000 0.298 317 F C 2.619 178.554 175.800 0.225 0.000 1.104 317 F CA 2.114 60.246 58.000 0.220 0.000 1.232 317 F CB -0.060 39.040 39.000 0.167 0.000 0.987 317 F HN 0.102 nan 8.300 nan 0.000 0.475 318 E N 0.138 120.440 120.200 0.170 0.000 2.077 318 E HA -0.291 4.060 4.350 0.002 0.000 0.193 318 E C 2.231 178.795 176.600 -0.060 0.000 0.989 318 E CA 1.487 57.898 56.400 0.018 0.000 0.800 318 E CB -0.407 29.354 29.700 0.103 0.000 0.746 318 E HN 0.657 nan 8.360 nan 0.000 0.452 319 E N -0.353 119.853 120.200 0.010 0.000 2.085 319 E HA -0.224 4.127 4.350 0.002 0.000 0.194 319 E C 1.709 178.283 176.600 -0.043 0.000 0.994 319 E CA 1.404 57.802 56.400 -0.003 0.000 0.801 319 E CB -0.313 29.409 29.700 0.037 0.000 0.743 319 E HN 0.474 nan 8.360 nan 0.000 0.453 320 W N 1.537 122.698 121.300 -0.231 0.000 2.358 320 W HA -0.199 4.462 4.660 0.002 0.000 0.303 320 W C 2.405 178.694 176.519 -0.383 0.000 1.208 320 W CA 2.919 60.060 57.345 -0.340 0.000 1.274 320 W CB -0.785 28.431 29.460 -0.406 0.000 1.138 320 W HN 0.124 nan 8.180 nan 0.000 0.515 321 T N -2.352 111.759 114.554 -0.738 0.000 2.915 321 T HA -0.030 4.321 4.350 0.002 0.000 0.269 321 T C 1.992 176.351 174.700 -0.568 0.000 1.071 321 T CA 1.453 63.011 62.100 -0.903 0.000 1.132 321 T CB -1.208 67.235 68.868 -0.708 0.000 0.878 321 T HN 0.227 nan 8.240 nan 0.000 0.479 322 G N 1.596 110.178 108.800 -0.363 0.000 2.402 322 G HA2 -0.178 3.783 3.960 0.002 0.000 0.216 322 G HA3 -0.178 3.783 3.960 0.002 0.000 0.216 322 G C 1.578 176.353 174.900 -0.208 0.000 1.162 322 G CA 0.716 45.682 45.100 -0.225 0.000 0.777 322 G HN 0.650 nan 8.290 nan 0.000 0.539 323 N N 0.020 118.593 118.700 -0.211 0.000 2.104 323 N HA -0.122 4.619 4.740 0.002 0.000 0.190 323 N C 2.199 177.585 175.510 -0.205 0.000 1.024 323 N CA 1.073 54.081 53.050 -0.071 0.000 0.853 323 N CB -0.116 38.307 38.487 -0.107 0.000 1.008 323 N HN 0.172 nan 8.380 nan 0.000 0.424 324 V N 1.418 121.002 119.914 -0.550 0.000 2.295 324 V HA -0.231 3.890 4.120 0.002 0.000 0.246 324 V C 2.287 178.073 176.094 -0.513 0.000 1.049 324 V CA 1.531 63.446 62.300 -0.642 0.000 1.024 324 V CB -0.439 30.828 31.823 -0.927 0.000 0.648 324 V HN 0.221 nan 8.190 nan 0.000 0.447 325 K N 0.391 120.543 120.400 -0.414 0.000 2.074 325 K HA -0.184 4.137 4.320 0.002 0.000 0.209 325 K C 2.126 178.590 176.600 -0.226 0.000 1.048 325 K CA 2.214 58.328 56.287 -0.288 0.000 0.926 325 K CB -0.878 31.485 32.500 -0.228 0.000 0.713 325 K HN 0.502 nan 8.250 nan 0.000 0.444 326 T N 0.828 115.260 114.554 -0.202 0.000 2.720 326 T HA -0.158 4.193 4.350 0.002 0.000 0.268 326 T C 1.803 176.361 174.700 -0.237 0.000 1.037 326 T CA 1.841 63.826 62.100 -0.190 0.000 1.144 326 T CB -0.166 68.598 68.868 -0.173 0.000 0.864 326 T HN 0.224 nan 8.240 nan 0.000 0.444 327 M N 0.788 120.189 119.600 -0.332 0.000 2.086 327 M HA -0.048 4.433 4.480 0.002 0.000 0.261 327 M C 2.857 179.099 176.300 -0.097 0.000 1.067 327 M CA 1.667 56.741 55.300 -0.376 0.000 1.116 327 M CB -0.500 31.746 32.600 -0.591 0.000 1.348 327 M HN 0.300 nan 8.290 nan 0.000 0.407 328 A N 0.244 122.936 122.820 -0.213 0.000 1.972 328 A HA -0.178 4.143 4.320 0.002 0.000 0.219 328 A C 1.669 179.230 177.584 -0.037 0.000 1.169 328 A CA 1.925 53.901 52.037 -0.103 0.000 0.635 328 A CB -0.652 18.233 19.000 -0.191 0.000 0.810 328 A HN 0.399 nan 8.150 nan 0.000 0.446 329 D N -0.825 119.535 120.400 -0.067 0.000 2.149 329 D HA -0.097 4.544 4.640 0.002 0.000 0.201 329 D C 2.075 178.367 176.300 -0.013 0.000 0.972 329 D CA 0.926 54.901 54.000 -0.043 0.000 0.835 329 D CB -0.317 40.447 40.800 -0.062 0.000 0.966 329 D HN 0.443 nan 8.370 nan 0.000 0.476 330 R N 0.272 120.775 120.500 0.005 0.000 2.096 330 R HA -0.038 4.303 4.340 0.002 0.000 0.235 330 R C 2.334 178.663 176.300 0.048 0.000 1.127 330 R CA 0.649 56.767 56.100 0.030 0.000 0.968 330 R CB -0.163 30.181 30.300 0.073 0.000 0.861 330 R HN 0.184 nan 8.270 nan 0.000 0.440 331 I N 0.638 121.262 120.570 0.090 0.000 2.252 331 I HA -0.304 3.867 4.170 0.002 0.000 0.245 331 I C 2.110 178.253 176.117 0.043 0.000 1.102 331 I CA 1.095 62.444 61.300 0.081 0.000 1.385 331 I CB -0.189 37.892 38.000 0.135 0.000 1.064 331 I HN 0.200 nan 8.210 nan 0.000 0.414 332 L N 0.070 121.313 121.223 0.034 0.000 2.043 332 L HA -0.253 4.088 4.340 0.002 0.000 0.212 332 L C 2.635 179.511 176.870 0.011 0.000 1.075 332 L CA 1.729 56.582 54.840 0.021 0.000 0.752 332 L CB -1.069 40.996 42.059 0.010 0.000 0.891 332 L HN 0.278 nan 8.230 nan 0.000 0.432 333 T N -0.644 113.912 114.554 0.003 0.000 2.708 333 T HA -0.182 4.169 4.350 0.002 0.000 0.266 333 T C 1.974 176.669 174.700 -0.008 0.000 1.037 333 T CA 1.276 63.372 62.100 -0.006 0.000 1.146 333 T CB -0.121 68.738 68.868 -0.014 0.000 0.865 333 T HN 0.134 nan 8.240 nan 0.000 0.435 334 M N 1.016 120.612 119.600 -0.006 0.000 2.159 334 M HA 0.004 4.485 4.480 0.002 0.000 0.263 334 M C 2.296 178.592 176.300 -0.007 0.000 1.063 334 M CA 1.413 56.706 55.300 -0.012 0.000 1.110 334 M CB -1.052 31.539 32.600 -0.016 0.000 1.374 334 M HN 0.224 nan 8.290 nan 0.000 0.411 335 R N -0.491 120.013 120.500 0.006 0.000 2.083 335 R HA -0.137 4.204 4.340 0.002 0.000 0.237 335 R C 2.577 178.879 176.300 0.004 0.000 1.137 335 R CA 1.900 58.007 56.100 0.012 0.000 0.951 335 R CB -0.676 29.641 30.300 0.028 0.000 0.851 335 R HN 0.369 nan 8.270 nan 0.000 0.434 336 S N 0.672 116.374 115.700 0.004 0.000 2.359 336 S HA -0.168 4.303 4.470 0.002 0.000 0.224 336 S C 1.813 176.407 174.600 -0.011 0.000 1.035 336 S CA 1.271 59.472 58.200 0.001 0.000 1.018 336 S CB -0.056 63.145 63.200 0.001 0.000 0.876 336 S HN 0.259 nan 8.310 nan 0.000 0.448 337 E N 0.543 120.732 120.200 -0.018 0.000 2.106 337 E HA -0.091 4.260 4.350 0.002 0.000 0.192 337 E C 2.114 178.686 176.600 -0.045 0.000 0.984 337 E CA 0.885 57.268 56.400 -0.029 0.000 0.806 337 E CB -0.493 29.190 29.700 -0.028 0.000 0.750 337 E HN 0.478 nan 8.360 nan 0.000 0.458 338 L N 1.648 122.843 121.223 -0.047 0.000 1.994 338 L HA -0.146 4.195 4.340 0.002 0.000 0.208 338 L C 2.581 179.386 176.870 -0.108 0.000 1.071 338 L CA 1.810 56.603 54.840 -0.077 0.000 0.745 338 L CB -0.504 41.517 42.059 -0.064 0.000 0.892 338 L HN -0.054 nan 8.230 nan 0.000 0.431 339 R N -0.503 119.958 120.500 -0.065 0.000 2.083 339 R HA -0.194 4.147 4.340 0.002 0.000 0.237 339 R C 2.146 178.414 176.300 -0.054 0.000 1.137 339 R CA 1.631 57.704 56.100 -0.045 0.000 0.951 339 R CB -0.511 29.804 30.300 0.025 0.000 0.851 339 R HN 0.508 nan 8.270 nan 0.000 0.434 340 A N 1.092 123.889 122.820 -0.038 0.000 1.908 340 A HA -0.200 4.121 4.320 0.002 0.000 0.218 340 A C 2.228 179.773 177.584 -0.065 0.000 1.181 340 A CA 1.701 53.717 52.037 -0.035 0.000 0.627 340 A CB -0.488 18.497 19.000 -0.025 0.000 0.818 340 A HN 0.408 nan 8.150 nan 0.000 0.445 341 R N -0.682 119.764 120.500 -0.090 0.000 2.075 341 R HA 0.017 4.358 4.340 0.002 0.000 0.232 341 R C 2.098 178.299 176.300 -0.165 0.000 1.126 341 R CA 1.371 57.404 56.100 -0.112 0.000 0.963 341 R CB -0.485 29.752 30.300 -0.105 0.000 0.858 341 R HN 0.510 nan 8.270 nan 0.000 0.435 342 L N 0.660 121.737 121.223 -0.243 0.000 2.083 342 L HA -0.197 4.144 4.340 0.002 0.000 0.209 342 L C 2.111 178.835 176.870 -0.243 0.000 1.083 342 L CA 1.482 56.091 54.840 -0.384 0.000 0.752 342 L CB -0.366 41.199 42.059 -0.823 0.000 0.899 342 L HN 0.274 nan 8.230 nan 0.000 0.433 343 E N 0.023 120.146 120.200 -0.129 0.000 2.107 343 E HA -0.157 4.194 4.350 0.002 0.000 0.191 343 E C 2.300 178.888 176.600 -0.020 0.000 0.982 343 E CA 0.990 57.387 56.400 -0.006 0.000 0.809 343 E CB -0.141 29.587 29.700 0.047 0.000 0.756 343 E HN 0.481 nan 8.360 nan 0.000 0.459 344 A N 1.031 123.818 122.820 -0.055 0.000 1.969 344 A HA -0.104 4.217 4.320 0.002 0.000 0.218 344 A C 2.058 179.589 177.584 -0.088 0.000 1.169 344 A CA 0.873 52.875 52.037 -0.057 0.000 0.635 344 A CB -0.414 18.549 19.000 -0.062 0.000 0.810 344 A HN 0.143 nan 8.150 nan 0.000 0.445 345 L N -1.304 119.835 121.223 -0.141 0.000 2.552 345 L HA -0.017 4.324 4.340 0.002 0.000 0.227 345 L C 0.292 177.085 176.870 -0.129 0.000 1.146 345 L CA 0.207 54.897 54.840 -0.249 0.000 0.858 345 L CB -0.025 41.770 42.059 -0.439 0.000 0.969 345 L HN 0.227 nan 8.230 nan 0.000 0.451 346 K N -0.614 119.783 120.400 -0.004 0.000 3.129 346 K HA -0.133 4.188 4.320 0.002 0.000 0.273 346 K C 0.037 176.757 176.600 0.201 0.000 1.123 346 K CA 0.559 56.901 56.287 0.093 0.000 0.800 346 K CB -2.932 29.616 32.500 0.081 0.000 1.238 346 K HN 0.240 nan 8.250 nan 0.000 0.492 347 T N 2.752 117.445 114.554 0.231 0.000 2.867 347 T HA 0.187 4.538 4.350 0.002 0.000 0.297 347 T C -1.962 172.978 174.700 0.399 0.000 0.989 347 T CA -0.688 61.601 62.100 0.315 0.000 1.159 347 T CB 0.588 69.532 68.868 0.128 0.000 0.928 347 T HN 0.019 nan 8.240 nan 0.000 0.538 348 P HA 0.321 nan 4.420 nan 0.000 0.267 348 P C 0.719 178.176 177.300 0.262 0.000 1.201 348 P CA 0.791 64.019 63.100 0.213 0.000 0.775 348 P CB 0.165 31.923 31.700 0.097 0.000 0.854 349 G N 0.946 109.785 108.800 0.065 0.000 2.757 349 G HA2 0.008 3.969 3.960 0.002 0.000 0.638 349 G HA3 0.008 3.969 3.960 0.002 0.000 0.638 349 G C -0.481 174.247 174.900 -0.286 0.000 1.344 349 G CA -0.329 44.671 45.100 -0.167 0.000 0.855 349 G HN 0.768 nan 8.290 nan 0.000 0.537 350 T N -3.120 111.163 114.554 -0.452 0.000 2.929 350 T HA 0.642 4.993 4.350 0.002 0.000 0.284 350 T C 0.158 174.507 174.700 -0.584 0.000 1.014 350 T CA 0.087 62.000 62.100 -0.312 0.000 1.051 350 T CB 2.024 70.820 68.868 -0.120 0.000 1.028 350 T HN 0.917 nan 8.240 nan 0.000 0.485 351 W N 0.516 121.885 121.300 0.116 0.000 2.252 351 W HA 0.260 4.921 4.660 0.002 0.000 0.338 351 W C 1.574 178.042 176.519 -0.084 0.000 0.914 351 W CA -0.734 56.605 57.345 -0.009 0.000 1.754 351 W CB 0.319 29.754 29.460 -0.041 0.000 1.135 351 W HN 0.779 nan 8.180 nan 0.000 0.531 352 N N 0.911 119.705 118.700 0.157 0.000 2.453 352 N HA -0.210 4.531 4.740 0.002 0.000 0.183 352 N C 1.493 177.079 175.510 0.126 0.000 1.041 352 N CA 1.478 54.598 53.050 0.117 0.000 0.900 352 N CB -0.865 37.681 38.487 0.098 0.000 0.961 352 N HN 0.417 nan 8.380 nan 0.000 0.443 353 H N 1.154 120.295 119.070 0.117 0.000 2.456 353 H HA 0.013 4.570 4.556 0.002 0.000 0.296 353 H C 1.754 177.192 175.328 0.185 0.000 1.079 353 H CA 0.401 56.540 56.048 0.153 0.000 1.322 353 H CB -0.228 29.639 29.762 0.175 0.000 1.388 353 H HN 0.082 nan 8.280 nan 0.000 0.538 354 I N 2.356 122.820 120.570 -0.176 0.000 2.226 354 I HA -0.191 3.980 4.170 0.002 0.000 0.245 354 I C 2.528 178.673 176.117 0.047 0.000 1.100 354 I CA 1.911 63.184 61.300 -0.045 0.000 1.374 354 I CB -1.373 36.600 38.000 -0.044 0.000 1.057 354 I HN 0.467 nan 8.210 nan 0.000 0.413 355 T N -3.038 111.547 114.554 0.051 0.000 3.057 355 T HA 0.024 4.375 4.350 0.002 0.000 0.254 355 T C 1.382 176.128 174.700 0.077 0.000 1.094 355 T CA 0.313 62.448 62.100 0.059 0.000 1.088 355 T CB -0.030 68.866 68.868 0.048 0.000 0.934 355 T HN 0.110 nan 8.240 nan 0.000 0.497 356 D N 1.678 122.140 120.400 0.104 0.000 2.149 356 D HA 0.040 4.681 4.640 0.002 0.000 0.201 356 D C 1.048 177.425 176.300 0.127 0.000 0.972 356 D CA 0.735 54.802 54.000 0.112 0.000 0.835 356 D CB -0.226 40.655 40.800 0.134 0.000 0.966 356 D HN 0.558 nan 8.370 nan 0.000 0.476 357 Q N 0.309 120.203 119.800 0.157 0.000 2.421 357 Q HA 0.324 4.665 4.340 0.002 0.000 0.255 357 Q C 0.455 176.528 176.000 0.122 0.000 1.013 357 Q CA 0.128 56.028 55.803 0.161 0.000 0.895 357 Q CB 1.444 30.299 28.738 0.195 0.000 1.271 357 Q HN 0.287 nan 8.270 nan 0.000 0.460 358 I N -2.861 117.780 120.570 0.120 0.000 3.108 358 I HA 0.897 5.068 4.170 0.002 0.000 0.312 358 I C 0.345 176.509 176.117 0.079 0.000 1.095 358 I CA -0.573 60.788 61.300 0.101 0.000 1.000 358 I CB 1.754 39.821 38.000 0.111 0.000 1.229 358 I HN 0.767 nan 8.210 nan 0.000 0.454 359 G N 2.677 111.518 108.800 0.067 0.000 2.466 359 G HA2 -0.250 3.711 3.960 0.002 0.000 0.218 359 G HA3 -0.250 3.711 3.960 0.002 0.000 0.218 359 G C -0.055 174.769 174.900 -0.128 0.000 1.237 359 G CA 0.256 45.350 45.100 -0.011 0.000 0.954 359 G HN 0.831 nan 8.290 nan 0.000 0.580 360 M N -0.563 118.747 119.600 -0.484 0.000 2.516 360 M HA 0.480 4.961 4.480 0.002 0.000 0.259 360 M C 0.002 175.898 176.300 -0.674 0.000 1.146 360 M CA 0.499 55.386 55.300 -0.689 0.000 1.122 360 M CB 0.240 32.115 32.600 -1.209 0.000 1.341 360 M HN 0.295 nan 8.290 nan 0.000 0.478 361 F N -1.133 118.762 119.950 -0.092 0.000 2.541 361 F HA 0.520 5.048 4.527 0.002 0.000 0.331 361 F C 0.187 176.003 175.800 0.026 0.000 1.057 361 F CA -1.208 56.773 58.000 -0.033 0.000 0.975 361 F CB 1.501 40.465 39.000 -0.060 0.000 1.246 361 F HN -0.305 nan 8.300 nan 0.000 0.484 362 S N 1.031 116.902 115.700 0.285 0.000 2.502 362 S HA 0.508 4.979 4.470 0.002 0.000 0.304 362 S C -1.405 173.374 174.600 0.298 0.000 1.097 362 S CA -0.406 57.942 58.200 0.248 0.000 1.045 362 S CB 0.303 63.613 63.200 0.184 0.000 1.019 362 S HN 0.410 nan 8.310 nan 0.000 0.481 363 F N 5.061 125.048 119.950 0.061 0.000 2.406 363 F HA 0.278 4.806 4.527 0.001 0.000 0.358 363 F C 1.853 177.744 175.800 0.153 0.000 1.161 363 F CA -0.588 57.387 58.000 -0.041 0.000 1.185 363 F CB 0.528 39.310 39.000 -0.364 0.000 1.421 363 F HN 0.788 nan 8.300 nan 0.000 0.576 364 T N 0.336 114.954 114.554 0.107 0.000 2.995 364 T HA 0.124 4.475 4.350 0.002 0.000 0.269 364 T C 1.763 176.613 174.700 0.250 0.000 1.091 364 T CA 0.829 63.111 62.100 0.303 0.000 1.128 364 T CB -0.403 68.612 68.868 0.245 0.000 0.891 364 T HN 1.046 nan 8.240 nan 0.000 0.492 365 G N 1.101 109.853 108.800 -0.080 0.000 2.176 365 G HA2 -0.204 3.757 3.960 0.002 0.000 0.253 365 G HA3 -0.204 3.757 3.960 0.002 0.000 0.253 365 G C -0.012 174.849 174.900 -0.065 0.000 0.979 365 G CA 0.082 45.111 45.100 -0.119 0.000 0.641 365 G HN 0.651 nan 8.290 nan 0.000 0.530 366 L N 1.436 122.650 121.223 -0.016 0.000 2.456 366 L HA 0.284 4.625 4.340 0.002 0.000 0.272 366 L C 1.166 178.005 176.870 -0.052 0.000 1.189 366 L CA -0.246 54.598 54.840 0.006 0.000 0.846 366 L CB 0.280 42.360 42.059 0.036 0.000 1.111 366 L HN 0.556 nan 8.230 nan 0.000 0.475 367 N N 3.216 121.895 118.700 -0.036 0.000 2.379 367 N HA 0.236 4.977 4.740 0.002 0.000 0.260 367 N C -2.246 173.243 175.510 -0.036 0.000 1.254 367 N CA -1.612 51.412 53.050 -0.043 0.000 0.958 367 N CB -0.078 38.388 38.487 -0.035 0.000 1.208 367 N HN 0.165 nan 8.380 nan 0.000 0.532 368 P HA -0.062 nan 4.420 nan 0.000 0.218 368 P C 0.671 177.959 177.300 -0.020 0.000 1.149 368 P CA 1.687 64.770 63.100 -0.027 0.000 0.817 368 P CB 0.173 31.860 31.700 -0.022 0.000 0.785 369 K N -0.434 119.953 120.400 -0.020 0.000 2.062 369 K HA -0.122 4.199 4.320 0.002 0.000 0.205 369 K C 2.260 178.865 176.600 0.008 0.000 1.051 369 K CA 1.223 57.501 56.287 -0.014 0.000 0.941 369 K CB -0.311 32.170 32.500 -0.032 0.000 0.719 369 K HN 0.178 nan 8.250 nan 0.000 0.440 370 Q N 0.446 120.243 119.800 -0.004 0.000 2.096 370 Q HA -0.158 4.183 4.340 0.002 0.000 0.204 370 Q C 2.125 178.163 176.000 0.063 0.000 0.982 370 Q CA 1.477 57.291 55.803 0.018 0.000 0.850 370 Q CB -0.115 28.620 28.738 -0.005 0.000 0.901 370 Q HN 0.084 nan 8.270 nan 0.000 0.422 371 V N 1.180 121.105 119.914 0.018 0.000 2.343 371 V HA -0.284 3.837 4.120 0.002 0.000 0.247 371 V C 2.240 178.321 176.094 -0.022 0.000 1.051 371 V CA 2.157 64.456 62.300 -0.003 0.000 1.036 371 V CB -0.653 31.156 31.823 -0.023 0.000 0.654 371 V HN 0.478 nan 8.190 nan 0.000 0.451 372 E N -0.440 119.754 120.200 -0.011 0.000 2.106 372 E HA -0.289 4.062 4.350 0.002 0.000 0.192 372 E C 2.210 178.789 176.600 -0.035 0.000 0.984 372 E CA 1.553 57.932 56.400 -0.035 0.000 0.806 372 E CB -0.358 29.329 29.700 -0.021 0.000 0.750 372 E HN 0.704 nan 8.360 nan 0.000 0.458 373 Y N 1.434 121.674 120.300 -0.099 0.000 2.145 373 Y HA -0.207 4.344 4.550 0.002 0.000 0.286 373 Y C 1.990 177.810 175.900 -0.133 0.000 1.145 373 Y CA 1.904 59.941 58.100 -0.105 0.000 1.148 373 Y CB -0.275 38.133 38.460 -0.086 0.000 0.981 373 Y HN 0.017 nan 8.280 nan 0.000 0.507 374 L N -1.052 120.116 121.223 -0.092 0.000 2.017 374 L HA -0.241 4.100 4.340 0.002 0.000 0.208 374 L C 2.366 179.043 176.870 -0.321 0.000 1.073 374 L CA 1.325 56.042 54.840 -0.205 0.000 0.745 374 L CB -0.852 41.172 42.059 -0.058 0.000 0.894 374 L HN 0.155 nan 8.230 nan 0.000 0.432 375 V N 0.057 119.786 119.914 -0.309 0.000 2.237 375 V HA -0.253 3.868 4.120 0.002 0.000 0.245 375 V C 2.172 177.944 176.094 -0.537 0.000 1.046 375 V CA 1.989 64.004 62.300 -0.475 0.000 1.007 375 V CB -0.608 30.980 31.823 -0.391 0.000 0.638 375 V HN 0.485 nan 8.190 nan 0.000 0.445 376 N N -0.336 118.117 118.700 -0.410 0.000 2.250 376 N HA -0.078 4.663 4.740 0.002 0.000 0.181 376 N C 1.789 176.991 175.510 -0.513 0.000 1.017 376 N CA 1.018 53.837 53.050 -0.384 0.000 0.866 376 N CB -0.082 38.278 38.487 -0.213 0.000 0.985 376 N HN 0.505 nan 8.380 nan 0.000 0.429 377 E N 0.536 120.411 120.200 -0.542 0.000 2.201 377 E HA 0.086 4.437 4.350 0.002 0.000 0.193 377 E C 1.161 177.471 176.600 -0.482 0.000 0.957 377 E CA 0.627 56.719 56.400 -0.513 0.000 0.858 377 E CB 0.177 29.520 29.700 -0.595 0.000 0.816 377 E HN 0.184 nan 8.360 nan 0.000 0.475 378 K N 0.126 120.218 120.400 -0.513 0.000 2.353 378 K HA 0.098 4.419 4.320 0.002 0.000 0.195 378 K C -0.166 176.501 176.600 0.112 0.000 1.031 378 K CA -0.079 56.108 56.287 -0.166 0.000 1.079 378 K CB 0.243 32.559 32.500 -0.306 0.000 0.857 378 K HN 0.215 nan 8.250 nan 0.000 0.535 379 H N -0.046 118.995 119.070 -0.049 0.000 2.862 379 H HA -0.162 4.395 4.556 0.002 0.000 0.290 379 H C -0.328 175.100 175.328 0.167 0.000 1.211 379 H CA 0.607 56.679 56.048 0.039 0.000 1.140 379 H CB -2.197 27.676 29.762 0.184 0.000 1.341 379 H HN 0.167 nan 8.280 nan 0.000 0.392 380 I N 1.376 121.973 120.570 0.045 0.000 2.307 380 I HA 0.141 4.312 4.170 0.002 0.000 0.289 380 I C 0.100 176.195 176.117 -0.037 0.000 1.021 380 I CA -0.528 60.842 61.300 0.117 0.000 1.224 380 I CB 0.564 38.590 38.000 0.044 0.000 1.376 380 I HN -0.043 nan 8.210 nan 0.000 0.470 381 Y N 7.670 128.016 120.300 0.076 0.000 2.383 381 Y HA 0.574 5.125 4.550 0.002 0.000 0.344 381 Y C 0.224 176.133 175.900 0.014 0.000 0.986 381 Y CA -0.550 57.582 58.100 0.052 0.000 1.175 381 Y CB 0.797 39.306 38.460 0.083 0.000 1.152 381 Y HN 0.389 nan 8.280 nan 0.000 0.511 382 L N 0.535 121.809 121.223 0.084 0.000 2.502 382 L HA 0.720 5.061 4.340 0.002 0.000 0.253 382 L C -1.429 175.464 176.870 0.037 0.000 1.070 382 L CA -1.406 53.471 54.840 0.062 0.000 0.871 382 L CB 1.692 43.774 42.059 0.039 0.000 1.487 382 L HN 0.297 nan 8.230 nan 0.000 0.408 383 L N 0.649 121.884 121.223 0.020 0.000 2.418 383 L HA 0.325 4.666 4.340 0.002 0.000 0.265 383 L C -1.539 175.322 176.870 -0.015 0.000 1.143 383 L CA -1.469 53.371 54.840 0.000 0.000 0.809 383 L CB 1.059 43.107 42.059 -0.018 0.000 1.124 383 L HN 0.505 nan 8.230 nan 0.000 0.456 384 P HA -0.151 nan 4.420 nan 0.000 0.219 384 P C 1.481 178.756 177.300 -0.043 0.000 1.146 384 P CA 1.046 64.131 63.100 -0.025 0.000 0.808 384 P CB 0.154 31.843 31.700 -0.017 0.000 0.779 385 S N -1.548 114.128 115.700 -0.040 0.000 2.469 385 S HA 0.011 4.482 4.470 0.002 0.000 0.238 385 S C 1.786 176.240 174.600 -0.243 0.000 0.998 385 S CA 1.080 59.232 58.200 -0.081 0.000 0.957 385 S CB -1.490 61.747 63.200 0.063 0.000 0.764 385 S HN 0.302 nan 8.310 nan 0.000 0.514 386 G N 0.998 109.706 108.800 -0.152 0.000 2.175 386 G HA2 -0.276 3.685 3.960 0.002 0.000 0.244 386 G HA3 -0.276 3.685 3.960 0.002 0.000 0.244 386 G C 0.077 174.912 174.900 -0.108 0.000 0.982 386 G CA 0.033 45.039 45.100 -0.156 0.000 0.641 386 G HN 0.709 nan 8.290 nan 0.000 0.527 387 R N 0.985 121.463 120.500 -0.037 0.000 2.401 387 R HA 0.513 4.854 4.340 0.002 0.000 0.299 387 R C 0.836 177.190 176.300 0.089 0.000 1.064 387 R CA -0.018 56.137 56.100 0.092 0.000 1.000 387 R CB -0.000 30.351 30.300 0.086 0.000 0.973 387 R HN 0.646 nan 8.270 nan 0.000 0.438 388 I N 1.003 121.666 120.570 0.155 0.000 2.603 388 I HA 0.381 4.552 4.170 0.002 0.000 0.300 388 I C -0.593 175.701 176.117 0.295 0.000 1.017 388 I CA -1.219 60.181 61.300 0.167 0.000 1.098 388 I CB 1.902 39.970 38.000 0.112 0.000 1.279 388 I HN 0.432 nan 8.210 nan 0.000 0.437 389 N N 4.232 123.090 118.700 0.265 0.000 2.415 389 N HA 0.169 4.910 4.740 0.002 0.000 0.250 389 N C 0.597 176.138 175.510 0.052 0.000 1.127 389 N CA -0.248 52.922 53.050 0.200 0.000 0.945 389 N CB 1.215 39.793 38.487 0.151 0.000 1.196 389 N HN 0.611 nan 8.380 nan 0.000 0.499 390 V N 2.519 122.444 119.914 0.018 0.000 2.469 390 V HA -0.233 3.888 4.120 0.002 0.000 0.251 390 V C 1.972 178.047 176.094 -0.032 0.000 1.064 390 V CA 2.181 64.482 62.300 0.001 0.000 1.066 390 V CB -0.849 30.979 31.823 0.009 0.000 0.667 390 V HN 0.856 nan 8.190 nan 0.000 0.461 391 S N 0.241 115.909 115.700 -0.054 0.000 2.607 391 S HA 0.057 4.528 4.470 0.002 0.000 0.224 391 S C 1.698 176.193 174.600 -0.174 0.000 0.969 391 S CA 0.688 58.830 58.200 -0.097 0.000 0.927 391 S CB 0.033 63.236 63.200 0.004 0.000 0.772 391 S HN 0.554 nan 8.310 nan 0.000 0.533 392 G N 0.830 109.567 108.800 -0.105 0.000 2.838 392 G HA2 0.334 4.295 3.960 0.002 0.000 0.210 392 G HA3 0.334 4.295 3.960 0.002 0.000 0.210 392 G C 0.322 175.168 174.900 -0.089 0.000 1.153 392 G CA -0.395 44.641 45.100 -0.108 0.000 0.778 392 G HN 0.466 nan 8.290 nan 0.000 0.539 393 L N 1.740 122.920 121.223 -0.071 0.000 2.417 393 L HA 0.498 4.839 4.340 0.002 0.000 0.268 393 L C 0.755 177.579 176.870 -0.076 0.000 1.158 393 L CA -0.307 54.502 54.840 -0.052 0.000 0.819 393 L CB 1.518 43.557 42.059 -0.033 0.000 1.112 393 L HN 0.136 nan 8.230 nan 0.000 0.458 394 T N -3.426 111.092 114.554 -0.059 0.000 2.865 394 T HA 0.246 4.597 4.350 0.002 0.000 0.294 394 T C 0.876 175.549 174.700 -0.045 0.000 1.119 394 T CA -0.071 61.988 62.100 -0.069 0.000 1.007 394 T CB 1.564 70.381 68.868 -0.084 0.000 1.225 394 T HN 0.677 nan 8.240 nan 0.000 0.515 395 T N -0.777 113.749 114.554 -0.046 0.000 2.881 395 T HA -0.040 4.311 4.350 0.002 0.000 0.270 395 T C 1.503 176.188 174.700 -0.024 0.000 1.068 395 T CA 0.946 63.026 62.100 -0.033 0.000 1.131 395 T CB -0.484 68.364 68.868 -0.033 0.000 0.871 395 T HN 0.706 nan 8.240 nan 0.000 0.479 396 K N 1.636 122.018 120.400 -0.030 0.000 2.228 396 K HA 0.028 4.349 4.320 0.002 0.000 0.202 396 K C 1.961 178.560 176.600 -0.002 0.000 1.051 396 K CA 1.284 57.558 56.287 -0.022 0.000 0.960 396 K CB -0.078 32.400 32.500 -0.036 0.000 0.743 396 K HN 0.586 nan 8.250 nan 0.000 0.458 397 N N -0.186 118.519 118.700 0.008 0.000 2.254 397 N HA -0.045 4.696 4.740 0.002 0.000 0.190 397 N C 1.359 176.916 175.510 0.079 0.000 1.107 397 N CA 0.104 53.189 53.050 0.058 0.000 0.869 397 N CB -0.017 38.508 38.487 0.064 0.000 0.983 397 N HN -0.092 nan 8.380 nan 0.000 0.487 398 L N 1.689 122.930 121.223 0.030 0.000 2.012 398 L HA -0.125 4.216 4.340 0.002 0.000 0.210 398 L C 1.824 178.701 176.870 0.012 0.000 1.073 398 L CA 1.856 56.701 54.840 0.009 0.000 0.748 398 L CB -1.436 40.614 42.059 -0.015 0.000 0.891 398 L HN 0.273 nan 8.230 nan 0.000 0.431 399 D N -1.854 118.561 120.400 0.025 0.000 2.117 399 D HA -0.299 4.342 4.640 0.002 0.000 0.197 399 D C 2.231 178.566 176.300 0.058 0.000 0.987 399 D CA 1.225 55.238 54.000 0.020 0.000 0.829 399 D CB -0.142 40.672 40.800 0.024 0.000 0.961 399 D HN 0.356 nan 8.370 nan 0.000 0.460 400 Y N 0.387 120.679 120.300 -0.014 0.000 2.181 400 Y HA -0.143 4.408 4.550 0.002 0.000 0.288 400 Y C 2.147 178.050 175.900 0.005 0.000 1.146 400 Y CA 1.343 59.444 58.100 0.002 0.000 1.164 400 Y CB -0.449 38.019 38.460 0.013 0.000 0.982 400 Y HN -0.072 nan 8.280 nan 0.000 0.515 401 V N 0.293 120.204 119.914 -0.005 0.000 2.343 401 V HA -0.311 3.810 4.120 0.002 0.000 0.247 401 V C 2.656 178.675 176.094 -0.125 0.000 1.051 401 V CA 1.816 64.063 62.300 -0.089 0.000 1.036 401 V CB -1.623 30.195 31.823 -0.007 0.000 0.654 401 V HN 0.535 nan 8.190 nan 0.000 0.451 402 A N 0.918 123.677 122.820 -0.101 0.000 1.873 402 A HA -0.218 4.103 4.320 0.002 0.000 0.215 402 A C 2.532 180.046 177.584 -0.117 0.000 1.186 402 A CA 2.542 54.499 52.037 -0.133 0.000 0.616 402 A CB -1.071 17.850 19.000 -0.132 0.000 0.823 402 A HN 0.634 nan 8.150 nan 0.000 0.442 403 T N -2.562 111.931 114.554 -0.102 0.000 2.746 403 T HA -0.128 4.223 4.350 0.002 0.000 0.267 403 T C 2.016 176.691 174.700 -0.042 0.000 1.039 403 T CA 1.912 63.972 62.100 -0.066 0.000 1.142 403 T CB -0.687 68.151 68.868 -0.050 0.000 0.866 403 T HN 0.277 nan 8.240 nan 0.000 0.444 404 S N 1.623 117.226 115.700 -0.162 0.000 2.368 404 S HA 0.035 4.506 4.470 0.002 0.000 0.225 404 S C 1.983 176.584 174.600 0.002 0.000 1.030 404 S CA 1.345 59.470 58.200 -0.125 0.000 0.999 404 S CB -0.557 62.428 63.200 -0.360 0.000 0.844 404 S HN 0.496 nan 8.310 nan 0.000 0.459 405 I N 1.008 121.548 120.570 -0.051 0.000 2.208 405 I HA -0.252 3.919 4.170 0.002 0.000 0.245 405 I C 2.559 178.655 176.117 -0.035 0.000 1.097 405 I CA 1.494 62.769 61.300 -0.043 0.000 1.363 405 I CB -0.452 37.474 38.000 -0.123 0.000 1.051 405 I HN 0.442 nan 8.210 nan 0.000 0.413 406 H N 1.313 120.306 119.070 -0.128 0.000 2.352 406 H HA -0.201 4.356 4.556 0.002 0.000 0.299 406 H C 2.028 177.308 175.328 -0.080 0.000 1.097 406 H CA 2.068 58.054 56.048 -0.104 0.000 1.311 406 H CB 0.174 29.873 29.762 -0.105 0.000 1.377 406 H HN 0.442 nan 8.280 nan 0.000 0.504 407 E N 0.132 120.310 120.200 -0.037 0.000 2.077 407 E HA -0.115 4.236 4.350 0.002 0.000 0.193 407 E C 2.458 178.853 176.600 -0.341 0.000 0.989 407 E CA 0.839 57.157 56.400 -0.138 0.000 0.800 407 E CB -0.065 29.648 29.700 0.022 0.000 0.746 407 E HN 0.515 nan 8.360 nan 0.000 0.452 408 A N 0.794 123.445 122.820 -0.282 0.000 1.902 408 A HA -0.139 4.182 4.320 0.002 0.000 0.217 408 A C 2.464 179.912 177.584 -0.226 0.000 1.181 408 A CA 1.158 52.988 52.037 -0.345 0.000 0.623 408 A CB -0.538 18.427 19.000 -0.059 0.000 0.818 408 A HN 0.124 nan 8.150 nan 0.000 0.443 409 V N 0.421 120.248 119.914 -0.145 0.000 2.453 409 V HA -0.179 3.942 4.120 0.002 0.000 0.247 409 V C 2.871 178.878 176.094 -0.146 0.000 1.048 409 V CA 2.304 64.557 62.300 -0.078 0.000 1.049 409 V CB -1.081 30.770 31.823 0.046 0.000 0.672 409 V HN 0.837 nan 8.190 nan 0.000 0.457 410 T N -2.738 111.665 114.554 -0.251 0.000 3.035 410 T HA -0.011 4.340 4.350 0.002 0.000 0.259 410 T C 1.707 176.290 174.700 -0.194 0.000 1.078 410 T CA 0.640 62.600 62.100 -0.233 0.000 1.132 410 T CB -0.047 68.622 68.868 -0.332 0.000 0.900 410 T HN 0.395 nan 8.240 nan 0.000 0.480 411 K N 0.218 120.472 120.400 -0.243 0.000 2.334 411 K HA 0.377 4.698 4.320 0.002 0.000 0.195 411 K C 0.145 176.618 176.600 -0.212 0.000 1.045 411 K CA 0.301 56.450 56.287 -0.230 0.000 1.004 411 K CB 0.448 32.759 32.500 -0.314 0.000 0.837 411 K HN 0.375 nan 8.250 nan 0.000 0.510 412 I N 1.694 122.132 120.570 -0.221 0.000 2.420 412 I HA 0.216 4.387 4.170 0.002 0.000 0.282 412 I C -0.463 175.581 176.117 -0.122 0.000 1.019 412 I CA -0.745 60.448 61.300 -0.178 0.000 1.130 412 I CB 1.607 39.482 38.000 -0.209 0.000 1.262 412 I HN -0.038 nan 8.210 nan 0.000 0.454 413 A N 4.192 126.949 122.820 -0.104 0.000 2.304 413 A HA 0.551 4.872 4.320 0.002 0.000 0.271 413 A C 1.331 178.872 177.584 -0.071 0.000 1.091 413 A CA 0.454 52.444 52.037 -0.079 0.000 0.812 413 A CB 0.444 19.399 19.000 -0.075 0.000 1.056 413 A HN 0.849 nan 8.150 nan 0.000 0.489 414 E N 1.457 121.627 120.200 -0.050 0.000 2.055 414 E HA -0.207 4.144 4.350 0.002 0.000 0.209 414 E C 0.532 177.101 176.600 -0.052 0.000 1.036 414 E CA 1.900 58.276 56.400 -0.040 0.000 0.849 414 E CB -0.735 28.954 29.700 -0.019 0.000 0.767 414 E HN 0.773 nan 8.360 nan 0.000 0.461 415 N N -0.289 118.381 118.700 -0.051 0.000 2.321 415 N HA 0.394 5.135 4.740 0.002 0.000 0.299 415 N C 0.845 176.248 175.510 -0.179 0.000 1.048 415 N CA -0.302 52.699 53.050 -0.080 0.000 0.836 415 N CB 2.095 40.598 38.487 0.028 0.000 1.269 415 N HN 0.175 nan 8.380 nan 0.000 0.486 416 L N 0.852 121.849 121.223 -0.377 0.000 2.083 416 L HA -0.107 4.234 4.340 0.002 0.000 0.209 416 L C -0.070 176.513 176.870 -0.478 0.000 1.083 416 L CA 1.497 56.013 54.840 -0.540 0.000 0.752 416 L CB -0.141 41.344 42.059 -0.957 0.000 0.899 416 L HN 0.485 nan 8.230 nan 0.000 0.433 417 Y N -2.150 118.011 120.300 -0.232 0.000 2.528 417 Y HA 0.406 4.957 4.550 0.002 0.000 0.335 417 Y C 0.353 175.999 175.900 -0.423 0.000 1.093 417 Y CA -1.946 55.832 58.100 -0.536 0.000 1.134 417 Y CB 0.627 38.453 38.460 -1.055 0.000 1.253 417 Y HN 0.017 nan 8.280 nan 0.000 0.478 418 F N -2.479 117.569 119.950 0.164 0.000 2.794 418 F HA -0.292 4.236 4.527 0.002 0.000 0.335 418 F C 0.896 176.721 175.800 0.042 0.000 0.653 418 F CA 0.269 58.316 58.000 0.079 0.000 1.266 418 F CB -2.069 36.971 39.000 0.067 0.000 1.666 418 F HN 0.627 nan 8.300 nan 0.000 0.314 419 Q N 0.000 119.865 119.800 0.109 0.000 2.315 419 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 419 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 419 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 419 Q HN 0.000 nan 8.270 nan 0.000 0.481