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 3llp_1_A DATA FIRST_RESID 7 DATA SEQUENCE AEAVQIQFGL INCGNKYLTA EAFGFKVNAS ASSLKKKQIW TLEXXXXXAG DATA SEQUENCE SAAVCLRSHL GRYLAADKDG NVTCEREVPG PDCRFLIVAH DDGRWSLQSE DATA SEQUENCE AHRRYFGGTE DRLSCFAQTV SPAEKWSVHI AMHPQVNIYS VTRKRYAHLS DATA SEQUENCE AXXADEIAVD RDVPWGVDSL ITLAFQDQRY SVQTADHRFL RHDGRLVARP DATA SEQUENCE EPATGYTLEF RXXKVAFRDC EGRYLAPSGP SGTLKAGKXX XVGKDELFAL DATA SEQUENCE EQSCAQVVLQ AANERNVSTR XGMDLSANQD EETDQETFQL EIDRDTKKCA DATA SEQUENCE FRTHTGKYWT LTATGGVQST ASSKNASCYF DIEWRDRRIT LRASNGKFVT DATA SEQUENCE SKKNGQLAAS VETAGDSELF LMKLINRPII VFRGEHGFIG CRXXTGTLDA DATA SEQUENCE NRSSYDVFQL EFNDGAYNIK DSTGKYWTVG SDSAVTSSGD TPVDFFFEFC DATA SEQUENCE DYNKVAIKVG GRYLKGDHAG VLKASAETVD PASLWEY 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.619 177.584 0.059 0.000 1.274 7 A CA 0.000 52.080 52.037 0.072 0.000 0.836 7 A CB 0.000 19.034 19.000 0.057 0.000 0.831 8 E N 2.846 123.085 120.200 0.064 0.000 2.134 8 E HA 0.636 4.989 4.350 0.004 0.000 0.278 8 E C 0.259 176.899 176.600 0.068 0.000 0.959 8 E CA -0.286 56.149 56.400 0.058 0.000 0.783 8 E CB 1.504 31.235 29.700 0.051 0.000 1.095 8 E HN 1.058 nan 8.360 nan 0.000 0.399 9 A N 3.927 126.786 122.820 0.066 0.000 2.462 9 A HA 0.221 4.543 4.320 0.004 0.000 0.243 9 A C 0.072 177.704 177.584 0.079 0.000 1.076 9 A CA -0.480 51.605 52.037 0.080 0.000 0.773 9 A CB 0.614 19.657 19.000 0.071 0.000 1.010 9 A HN 0.514 nan 8.150 nan 0.000 0.493 10 V N 2.874 122.849 119.914 0.102 0.000 2.585 10 V HA 0.028 4.150 4.120 0.004 0.000 0.296 10 V C 0.899 177.035 176.094 0.070 0.000 1.035 10 V CA 0.164 62.522 62.300 0.097 0.000 1.084 10 V CB 0.877 32.784 31.823 0.139 0.000 0.953 10 V HN 0.958 nan 8.190 nan 0.000 0.483 11 Q N 4.626 124.453 119.800 0.046 0.000 2.307 11 Q HA 0.211 4.553 4.340 0.004 0.000 0.261 11 Q C -0.591 175.416 176.000 0.012 0.000 1.051 11 Q CA -0.558 55.252 55.803 0.013 0.000 0.911 11 Q CB 0.468 29.201 28.738 -0.009 0.000 1.227 11 Q HN 0.569 nan 8.270 nan 0.000 0.418 12 I N 4.406 124.961 120.570 -0.026 0.000 2.471 12 I HA 0.114 4.286 4.170 0.004 0.000 0.286 12 I C 0.122 176.174 176.117 -0.108 0.000 1.079 12 I CA 0.478 61.753 61.300 -0.041 0.000 1.398 12 I CB 0.753 38.624 38.000 -0.215 0.000 1.403 12 I HN 0.727 nan 8.210 nan 0.000 0.530 13 Q N 6.572 126.356 119.800 -0.027 0.000 2.359 13 Q HA 0.720 5.062 4.340 0.004 0.000 0.274 13 Q C -1.350 174.689 176.000 0.064 0.000 1.074 13 Q CA -0.632 55.086 55.803 -0.141 0.000 0.810 13 Q CB 3.188 31.893 28.738 -0.054 0.000 1.342 13 Q HN 0.527 nan 8.270 nan 0.000 0.427 14 F N -1.948 118.125 119.950 0.205 0.000 2.741 14 F HA 0.794 5.323 4.527 0.003 0.000 0.311 14 F C -0.507 175.485 175.800 0.320 0.000 1.149 14 F CA -1.197 56.957 58.000 0.256 0.000 0.930 14 F CB 0.589 39.728 39.000 0.233 0.000 1.312 14 F HN 0.498 nan 8.300 nan 0.000 0.450 15 G N 0.799 109.994 108.800 0.658 0.000 2.461 15 G HA2 0.695 4.657 3.960 0.004 0.000 0.329 15 G HA3 0.695 4.657 3.960 0.004 0.000 0.329 15 G C -1.869 173.434 174.900 0.671 0.000 1.170 15 G CA -1.091 44.432 45.100 0.704 0.000 0.935 15 G HN 0.776 nan 8.290 nan 0.000 0.492 16 L N 0.807 122.372 121.223 0.570 0.000 2.381 16 L HA 0.476 4.818 4.340 0.004 0.000 0.274 16 L C -0.675 176.434 176.870 0.399 0.000 0.988 16 L CA -0.633 54.412 54.840 0.342 0.000 0.824 16 L CB 2.150 44.252 42.059 0.073 0.000 1.263 16 L HN 0.325 nan 8.230 nan 0.000 0.410 17 I N 3.852 124.568 120.570 0.243 0.000 2.354 17 I HA 0.277 4.449 4.170 0.004 0.000 0.292 17 I C 0.104 176.253 176.117 0.053 0.000 0.989 17 I CA -0.538 60.745 61.300 -0.029 0.000 1.188 17 I CB 1.419 39.251 38.000 -0.279 0.000 1.342 17 I HN 0.648 nan 8.210 nan 0.000 0.457 18 N N 5.442 124.040 118.700 -0.169 0.000 2.514 18 N HA 0.090 4.832 4.740 0.004 0.000 0.299 18 N C 1.160 176.415 175.510 -0.424 0.000 1.292 18 N CA -0.534 52.118 53.050 -0.663 0.000 0.963 18 N CB 0.231 38.132 38.487 -0.978 0.000 1.124 18 N HN 0.767 nan 8.380 nan 0.000 0.580 19 C N -3.259 115.765 119.300 -0.461 0.000 2.437 19 C HA 0.307 4.769 4.460 0.004 0.000 0.283 19 C C 2.010 176.876 174.990 -0.208 0.000 1.424 19 C CA 0.236 59.077 59.018 -0.294 0.000 1.782 19 C CB -1.670 25.904 27.740 -0.277 0.000 1.833 19 C HN 0.751 nan 8.230 nan 0.000 0.532 20 G N 0.242 108.920 108.800 -0.203 0.000 3.141 20 G HA2 0.130 4.092 3.960 0.004 0.000 0.218 20 G HA3 0.130 4.092 3.960 0.004 0.000 0.218 20 G C 0.416 175.249 174.900 -0.113 0.000 1.170 20 G CA 0.061 45.081 45.100 -0.133 0.000 0.769 20 G HN 0.580 nan 8.290 nan 0.000 0.546 21 N N -0.247 118.366 118.700 -0.146 0.000 2.725 21 N HA -0.140 4.602 4.740 0.004 0.000 0.249 21 N C -0.019 175.412 175.510 -0.131 0.000 1.103 21 N CA 1.204 54.168 53.050 -0.144 0.000 0.707 21 N CB -0.940 37.486 38.487 -0.101 0.000 1.043 21 N HN 0.515 nan 8.380 nan 0.000 0.553 22 K N -0.345 119.986 120.400 -0.116 0.000 2.295 22 K HA 0.454 4.776 4.320 0.004 0.000 0.239 22 K C -0.540 176.058 176.600 -0.004 0.000 0.991 22 K CA -0.576 55.703 56.287 -0.014 0.000 0.845 22 K CB 1.167 33.700 32.500 0.056 0.000 1.197 22 K HN -0.056 nan 8.250 nan 0.000 0.441 23 Y N 1.013 121.425 120.300 0.187 0.000 2.323 23 Y HA 0.187 4.740 4.550 0.003 0.000 0.331 23 Y C 0.143 176.245 175.900 0.335 0.000 1.092 23 Y CA -0.804 57.459 58.100 0.271 0.000 1.150 23 Y CB 0.940 39.533 38.460 0.223 0.000 1.200 23 Y HN 0.367 nan 8.280 nan 0.000 0.472 24 L N 3.563 125.133 121.223 0.579 0.000 2.559 24 L HA 0.161 4.503 4.340 0.004 0.000 0.274 24 L C -0.214 177.071 176.870 0.691 0.000 1.205 24 L CA 0.915 56.078 54.840 0.538 0.000 0.907 24 L CB -0.145 42.049 42.059 0.225 0.000 1.153 24 L HN 0.644 nan 8.230 nan 0.000 0.490 25 T N 5.048 119.944 114.554 0.570 0.000 2.861 25 T HA 0.730 5.083 4.350 0.004 0.000 0.287 25 T C -0.564 174.403 174.700 0.445 0.000 1.003 25 T CA -0.219 62.135 62.100 0.424 0.000 0.977 25 T CB 1.539 70.559 68.868 0.254 0.000 0.996 25 T HN 0.836 nan 8.240 nan 0.000 0.448 26 A N 3.186 126.185 122.820 0.298 0.000 2.252 26 A HA 0.609 4.932 4.320 0.004 0.000 0.309 26 A C 0.255 177.957 177.584 0.197 0.000 1.285 26 A CA -0.625 51.559 52.037 0.245 0.000 0.900 26 A CB 0.341 19.330 19.000 -0.018 0.000 1.157 26 A HN 0.692 nan 8.150 nan 0.000 0.536 27 E N 1.565 121.848 120.200 0.138 0.000 2.319 27 E HA 0.400 4.752 4.350 0.004 0.000 0.268 27 E C 1.250 177.783 176.600 -0.111 0.000 1.050 27 E CA 0.273 56.686 56.400 0.021 0.000 0.878 27 E CB 1.733 31.446 29.700 0.021 0.000 1.066 27 E HN 0.669 nan 8.360 nan 0.000 0.406 28 A N 3.207 125.827 122.820 -0.332 0.000 1.858 28 A HA -0.120 4.202 4.320 0.004 0.000 0.216 28 A C 0.510 177.697 177.584 -0.662 0.000 1.190 28 A CA 1.256 52.923 52.037 -0.617 0.000 0.617 28 A CB -0.350 18.000 19.000 -1.084 0.000 0.827 28 A HN 0.433 nan 8.150 nan 0.000 0.443 29 F N -1.598 118.265 119.950 -0.144 0.000 2.404 29 F HA 0.547 5.076 4.527 0.004 0.000 0.339 29 F C 1.500 177.206 175.800 -0.157 0.000 1.105 29 F CA -0.367 57.517 58.000 -0.194 0.000 1.087 29 F CB 0.869 39.802 39.000 -0.112 0.000 1.143 29 F HN 0.384 nan 8.300 nan 0.000 0.491 30 G N 1.351 110.129 108.800 -0.037 0.000 2.225 30 G HA2 -0.331 3.631 3.960 0.004 0.000 0.254 30 G HA3 -0.331 3.631 3.960 0.004 0.000 0.254 30 G C 0.514 175.466 174.900 0.087 0.000 0.988 30 G CA -0.158 44.956 45.100 0.023 0.000 0.625 30 G HN 0.784 nan 8.290 nan 0.000 0.527 31 F N 0.268 120.266 119.950 0.080 0.000 3.067 31 F HA -0.212 4.317 4.527 0.003 0.000 0.279 31 F C 1.154 177.012 175.800 0.097 0.000 0.945 31 F CA 1.400 59.436 58.000 0.060 0.000 0.948 31 F CB -1.248 37.785 39.000 0.055 0.000 0.898 31 F HN 0.371 nan 8.300 nan 0.000 0.746 32 K N 0.565 121.094 120.400 0.214 0.000 2.098 32 K HA 0.732 5.055 4.320 0.004 0.000 0.257 32 K C 0.159 176.902 176.600 0.238 0.000 0.999 32 K CA -0.621 55.788 56.287 0.204 0.000 0.924 32 K CB 2.230 34.823 32.500 0.155 0.000 1.028 32 K HN 0.083 nan 8.250 nan 0.000 0.466 33 V N -0.823 119.249 119.914 0.263 0.000 2.864 33 V HA 0.630 4.752 4.120 0.004 0.000 0.314 33 V C -1.004 175.260 176.094 0.284 0.000 1.073 33 V CA -0.865 61.627 62.300 0.320 0.000 0.956 33 V CB 1.594 33.648 31.823 0.385 0.000 1.023 33 V HN 1.061 nan 8.190 nan 0.000 0.435 34 N N 1.338 120.216 118.700 0.296 0.000 2.853 34 N HA 0.808 5.551 4.740 0.004 0.000 0.258 34 N C -0.870 174.813 175.510 0.288 0.000 1.444 34 N CA -0.301 52.898 53.050 0.248 0.000 0.837 34 N CB 1.916 40.514 38.487 0.185 0.000 1.489 34 N HN 1.179 nan 8.380 nan 0.000 0.529 35 A N -0.252 122.708 122.820 0.233 0.000 3.165 35 A HA 0.554 4.876 4.320 0.004 0.000 0.331 35 A C -0.316 177.363 177.584 0.159 0.000 1.034 35 A CA -0.537 51.645 52.037 0.241 0.000 0.906 35 A CB -0.576 18.553 19.000 0.216 0.000 1.054 35 A HN 0.544 nan 8.150 nan 0.000 0.484 36 S N -0.012 115.789 115.700 0.168 0.000 2.578 36 S HA 0.368 4.840 4.470 0.004 0.000 0.228 36 S C 0.941 175.618 174.600 0.128 0.000 1.022 36 S CA 0.492 58.764 58.200 0.121 0.000 0.967 36 S CB 0.530 63.792 63.200 0.105 0.000 0.914 36 S HN 0.899 nan 8.310 nan 0.000 0.515 37 A N 1.780 124.707 122.820 0.179 0.000 2.331 37 A HA 0.543 4.865 4.320 0.004 0.000 0.283 37 A C 1.089 178.821 177.584 0.246 0.000 1.142 37 A CA -0.300 51.845 52.037 0.180 0.000 0.812 37 A CB 0.445 19.551 19.000 0.177 0.000 1.074 37 A HN 0.328 nan 8.150 nan 0.000 0.497 38 S N 0.758 116.568 115.700 0.184 0.000 2.548 38 S HA 0.200 4.672 4.470 0.004 0.000 0.215 38 S C 0.602 175.373 174.600 0.284 0.000 0.976 38 S CA 0.488 58.816 58.200 0.213 0.000 0.908 38 S CB -0.456 62.814 63.200 0.116 0.000 0.781 38 S HN 1.354 nan 8.310 nan 0.000 0.519 39 S N 0.637 116.428 115.700 0.152 0.000 2.595 39 S HA 0.678 5.150 4.470 0.004 0.000 0.281 39 S C -1.127 173.187 174.600 -0.476 0.000 1.117 39 S CA -0.979 57.182 58.200 -0.065 0.000 0.873 39 S CB 1.310 64.489 63.200 -0.036 0.000 1.108 39 S HN 0.187 nan 8.310 nan 0.000 0.477 40 L N 2.197 122.974 121.223 -0.744 0.000 2.334 40 L HA 0.537 4.879 4.340 0.004 0.000 0.286 40 L C 0.093 176.755 176.870 -0.346 0.000 1.108 40 L CA 0.485 54.850 54.840 -0.792 0.000 0.875 40 L CB -0.743 40.788 42.059 -0.880 0.000 1.246 40 L HN 0.882 nan 8.230 nan 0.000 0.439 41 K N 2.693 122.935 120.400 -0.264 0.000 2.296 41 K HA 0.301 4.624 4.320 0.004 0.000 0.243 41 K C 0.931 177.411 176.600 -0.201 0.000 1.082 41 K CA -0.669 55.507 56.287 -0.185 0.000 0.929 41 K CB 1.244 33.649 32.500 -0.158 0.000 1.353 41 K HN 0.401 nan 8.250 nan 0.000 0.536 42 K N 0.827 121.103 120.400 -0.208 0.000 2.074 42 K HA -0.167 4.155 4.320 0.004 0.000 0.209 42 K C 1.200 177.552 176.600 -0.412 0.000 1.048 42 K CA 1.857 57.986 56.287 -0.264 0.000 0.926 42 K CB 0.013 32.359 32.500 -0.257 0.000 0.713 42 K HN 0.361 nan 8.250 nan 0.000 0.444 43 K N -0.129 119.974 120.400 -0.495 0.000 2.486 43 K HA -0.082 4.240 4.320 0.004 0.000 0.194 43 K C 1.554 177.986 176.600 -0.279 0.000 1.033 43 K CA 0.698 56.611 56.287 -0.624 0.000 1.004 43 K CB 0.218 32.420 32.500 -0.497 0.000 0.798 43 K HN 0.190 nan 8.250 nan 0.000 0.495 44 Q N 0.180 119.868 119.800 -0.187 0.000 2.319 44 Q HA 0.213 4.555 4.340 0.004 0.000 0.202 44 Q C -0.025 175.972 176.000 -0.005 0.000 0.896 44 Q CA 0.219 56.031 55.803 0.014 0.000 0.942 44 Q CB 0.567 29.293 28.738 -0.021 0.000 1.083 44 Q HN 0.198 nan 8.270 nan 0.000 0.510 45 I N 0.871 121.307 120.570 -0.222 0.000 2.325 45 I HA 0.210 4.382 4.170 0.004 0.000 0.291 45 I C -0.797 175.075 176.117 -0.409 0.000 1.019 45 I CA -0.492 60.704 61.300 -0.173 0.000 1.302 45 I CB 0.617 38.522 38.000 -0.158 0.000 1.401 45 I HN 0.077 nan 8.210 nan 0.000 0.485 46 W N 4.511 125.706 121.300 -0.175 0.000 2.573 46 W HA 0.443 5.105 4.660 0.003 0.000 0.326 46 W C -0.105 176.106 176.519 -0.514 0.000 1.049 46 W CA -0.431 56.736 57.345 -0.297 0.000 1.220 46 W CB 1.870 31.172 29.460 -0.265 0.000 1.373 46 W HN 0.236 nan 8.180 nan 0.000 0.507 47 T N 4.085 118.527 114.554 -0.187 0.000 2.794 47 T HA 0.415 4.767 4.350 0.004 0.000 0.280 47 T C -0.913 173.679 174.700 -0.180 0.000 0.987 47 T CA -0.622 61.334 62.100 -0.239 0.000 0.993 47 T CB 0.863 69.632 68.868 -0.166 0.000 0.939 47 T HN 0.252 nan 8.240 nan 0.000 0.449 48 L N 3.615 124.700 121.223 -0.230 0.000 2.326 48 L HA 0.535 4.877 4.340 0.004 0.000 0.278 48 L C 0.071 176.930 176.870 -0.019 0.000 1.092 48 L CA 0.339 55.129 54.840 -0.083 0.000 0.810 48 L CB 0.530 42.539 42.059 -0.083 0.000 1.153 48 L HN 0.658 nan 8.230 nan 0.000 0.439 56 G N -1.121 107.658 108.800 -0.036 0.000 2.184 56 G HA2 -0.019 3.943 3.960 0.004 0.000 0.264 56 G HA3 -0.019 3.943 3.960 0.004 0.000 0.264 56 G C 0.623 175.495 174.900 -0.047 0.000 0.975 56 G CA 1.412 46.488 45.100 -0.040 0.000 0.642 56 G HN 2.133 nan 8.290 nan 0.000 0.536 57 S N -0.075 115.596 115.700 -0.048 0.000 2.462 57 S HA 0.726 5.198 4.470 0.004 0.000 0.294 57 S C 1.194 175.766 174.600 -0.047 0.000 1.144 57 S CA 0.650 58.817 58.200 -0.055 0.000 1.088 57 S CB 1.427 64.589 63.200 -0.064 0.000 1.009 57 S HN 1.478 nan 8.310 nan 0.000 0.484 58 A N 3.900 126.689 122.820 -0.051 0.000 2.251 58 A HA 0.598 4.920 4.320 0.004 0.000 0.209 58 A C 1.085 178.648 177.584 -0.036 0.000 1.187 58 A CA 0.384 52.394 52.037 -0.045 0.000 0.823 58 A CB -0.573 18.393 19.000 -0.056 0.000 0.846 58 A HN 1.049 nan 8.150 nan 0.000 0.486 59 A N -0.092 122.701 122.820 -0.043 0.000 2.346 59 A HA 0.559 4.881 4.320 0.004 0.000 0.252 59 A C 0.377 177.961 177.584 -0.000 0.000 1.089 59 A CA 0.387 52.403 52.037 -0.035 0.000 0.797 59 A CB 0.163 19.116 19.000 -0.077 0.000 1.047 59 A HN 1.292 nan 8.150 nan 0.000 0.494 60 V N -2.741 117.197 119.914 0.039 0.000 3.102 60 V HA 0.753 4.875 4.120 0.004 0.000 0.312 60 V C -0.317 175.853 176.094 0.127 0.000 1.135 60 V CA -1.037 61.306 62.300 0.073 0.000 1.022 60 V CB 1.062 32.939 31.823 0.091 0.000 1.056 60 V HN 1.018 nan 8.190 nan 0.000 0.436 61 C N 1.817 121.199 119.300 0.137 0.000 2.529 61 C HA 0.799 5.261 4.460 0.004 0.000 0.329 61 C C -0.276 174.859 174.990 0.243 0.000 1.194 61 C CA -0.670 58.479 59.018 0.218 0.000 1.779 61 C CB 0.971 28.817 27.740 0.178 0.000 2.322 61 C HN 0.881 nan 8.230 nan 0.000 0.500 62 L N 2.267 123.656 121.223 0.276 0.000 2.349 62 L HA 0.586 4.928 4.340 0.004 0.000 0.278 62 L C -0.107 176.935 176.870 0.286 0.000 0.996 62 L CA -0.305 54.664 54.840 0.214 0.000 0.825 62 L CB 1.124 43.194 42.059 0.019 0.000 1.243 62 L HN 0.681 nan 8.230 nan 0.000 0.412 63 R N 2.069 122.646 120.500 0.129 0.000 2.338 63 R HA 0.475 4.817 4.340 0.004 0.000 0.317 63 R C 0.111 176.283 176.300 -0.212 0.000 0.968 63 R CA -0.310 55.659 56.100 -0.219 0.000 0.849 63 R CB 1.732 31.748 30.300 -0.474 0.000 1.128 63 R HN 0.784 nan 8.270 nan 0.000 0.448 64 S N 2.758 118.221 115.700 -0.396 0.000 2.634 64 S HA -0.007 4.465 4.470 0.004 0.000 0.261 64 S C 1.526 175.796 174.600 -0.549 0.000 1.271 64 S CA -0.307 57.414 58.200 -0.799 0.000 0.985 64 S CB 0.637 63.417 63.200 -0.699 0.000 0.968 64 S HN 0.910 nan 8.310 nan 0.000 0.568 65 H N 0.755 119.500 119.070 -0.543 0.000 2.457 65 H HA -0.054 4.504 4.556 0.004 0.000 0.297 65 H C 1.415 176.594 175.328 -0.248 0.000 1.092 65 H CA 1.644 57.482 56.048 -0.350 0.000 1.309 65 H CB -0.661 28.911 29.762 -0.316 0.000 1.382 65 H HN 0.586 nan 8.280 nan 0.000 0.535 66 L N 0.329 121.058 121.223 -0.824 0.000 2.610 66 L HA 0.129 4.471 4.340 0.004 0.000 0.232 66 L C 1.739 178.434 176.870 -0.291 0.000 1.149 66 L CA 0.589 55.138 54.840 -0.485 0.000 0.872 66 L CB -0.093 41.727 42.059 -0.398 0.000 0.992 66 L HN 0.600 nan 8.230 nan 0.000 0.447 67 G N 0.254 108.852 108.800 -0.336 0.000 2.148 67 G HA2 -0.235 3.728 3.960 0.004 0.000 0.254 67 G HA3 -0.235 3.728 3.960 0.004 0.000 0.254 67 G C 0.238 174.891 174.900 -0.412 0.000 0.981 67 G CA -0.148 44.756 45.100 -0.328 0.000 0.670 67 G HN 0.229 nan 8.290 nan 0.000 0.528 68 R N -0.803 119.465 120.500 -0.387 0.000 2.643 68 R HA 0.633 4.975 4.340 0.004 0.000 0.272 68 R C -0.537 175.549 176.300 -0.357 0.000 0.995 68 R CA -0.832 55.080 56.100 -0.313 0.000 1.032 68 R CB 0.536 30.697 30.300 -0.233 0.000 1.126 68 R HN 0.214 nan 8.270 nan 0.000 0.505 69 Y N 0.448 120.749 120.300 0.002 0.000 2.342 69 Y HA 0.268 4.820 4.550 0.004 0.000 0.334 69 Y C 0.593 176.562 175.900 0.115 0.000 1.067 69 Y CA -0.912 57.233 58.100 0.074 0.000 1.128 69 Y CB 1.162 39.647 38.460 0.041 0.000 1.200 69 Y HN 0.340 nan 8.280 nan 0.000 0.464 70 L N 3.283 124.684 121.223 0.297 0.000 2.456 70 L HA 0.572 4.914 4.340 0.004 0.000 0.272 70 L C -0.213 176.825 176.870 0.280 0.000 1.189 70 L CA 0.339 55.277 54.840 0.164 0.000 0.846 70 L CB 0.019 41.973 42.059 -0.176 0.000 1.111 70 L HN 0.762 nan 8.230 nan 0.000 0.475 71 A N 4.024 126.985 122.820 0.234 0.000 2.572 71 A HA 0.921 5.244 4.320 0.004 0.000 0.295 71 A C -1.445 176.280 177.584 0.236 0.000 1.072 71 A CA -0.141 52.039 52.037 0.238 0.000 0.691 71 A CB 1.464 20.542 19.000 0.129 0.000 1.291 71 A HN 1.127 nan 8.150 nan 0.000 0.404 72 A N 1.637 124.569 122.820 0.186 0.000 2.356 72 A HA 0.720 5.043 4.320 0.004 0.000 0.310 72 A C -0.674 177.009 177.584 0.165 0.000 1.075 72 A CA -0.319 51.841 52.037 0.204 0.000 0.746 72 A CB 0.789 19.961 19.000 0.286 0.000 1.221 72 A HN 1.089 nan 8.150 nan 0.000 0.443 73 D N 1.168 121.631 120.400 0.105 0.000 2.432 73 D HA 0.174 4.817 4.640 0.004 0.000 0.258 73 D C 0.980 177.081 176.300 -0.331 0.000 1.146 73 D CA -0.434 53.561 54.000 -0.007 0.000 1.015 73 D CB 0.653 41.460 40.800 0.011 0.000 1.107 73 D HN 0.528 nan 8.370 nan 0.000 0.529 74 K N -0.769 119.243 120.400 -0.648 0.000 2.442 74 K HA -0.104 4.218 4.320 0.004 0.000 0.198 74 K C -0.107 176.351 176.600 -0.238 0.000 1.044 74 K CA 0.962 56.743 56.287 -0.844 0.000 0.948 74 K CB -0.130 32.067 32.500 -0.505 0.000 0.762 74 K HN 0.252 nan 8.250 nan 0.000 0.472 75 D N 0.338 120.698 120.400 -0.068 0.000 2.363 75 D HA 0.089 4.732 4.640 0.004 0.000 0.214 75 D C 0.852 177.276 176.300 0.206 0.000 1.093 75 D CA 0.682 54.742 54.000 0.101 0.000 0.837 75 D CB 0.964 41.794 40.800 0.050 0.000 0.948 75 D HN 0.500 nan 8.370 nan 0.000 0.507 76 G N 1.407 110.325 108.800 0.197 0.000 2.176 76 G HA2 -0.283 3.679 3.960 0.004 0.000 0.253 76 G HA3 -0.283 3.679 3.960 0.004 0.000 0.253 76 G C 0.127 175.157 174.900 0.217 0.000 0.979 76 G CA -0.369 44.907 45.100 0.293 0.000 0.641 76 G HN 0.343 nan 8.290 nan 0.000 0.530 77 N N -0.069 118.719 118.700 0.147 0.000 2.497 77 N HA 0.439 5.181 4.740 0.004 0.000 0.268 77 N C -0.058 175.560 175.510 0.179 0.000 1.171 77 N CA -0.026 53.110 53.050 0.143 0.000 0.948 77 N CB 1.675 40.222 38.487 0.100 0.000 1.069 77 N HN 0.131 nan 8.380 nan 0.000 0.460 78 V N 1.590 121.633 119.914 0.214 0.000 2.483 78 V HA 0.531 4.654 4.120 0.004 0.000 0.295 78 V C 0.382 176.593 176.094 0.196 0.000 1.035 78 V CA -0.544 61.894 62.300 0.229 0.000 0.896 78 V CB 1.371 33.393 31.823 0.333 0.000 0.986 78 V HN 0.859 nan 8.190 nan 0.000 0.447 79 T N 0.189 114.845 114.554 0.171 0.000 2.901 79 T HA 0.458 4.810 4.350 0.004 0.000 0.293 79 T C -0.615 174.189 174.700 0.173 0.000 1.084 79 T CA -0.695 61.507 62.100 0.170 0.000 1.008 79 T CB 1.778 70.728 68.868 0.136 0.000 1.170 79 T HN 0.630 nan 8.240 nan 0.000 0.509 80 C N 2.321 121.739 119.300 0.196 0.000 3.465 80 C HA 0.481 4.944 4.460 0.004 0.000 0.193 80 C C 1.075 176.093 174.990 0.046 0.000 1.515 80 C CA -0.270 58.856 59.018 0.180 0.000 1.340 80 C CB -1.590 26.323 27.740 0.288 0.000 1.928 80 C HN 1.075 nan 8.230 nan 0.000 0.510 81 E N 0.348 120.504 120.200 -0.074 0.000 2.391 81 E HA 0.197 4.549 4.350 0.004 0.000 0.206 81 E C 0.589 176.979 176.600 -0.350 0.000 0.851 81 E CA -0.470 55.670 56.400 -0.434 0.000 1.059 81 E CB -0.136 29.399 29.700 -0.275 0.000 1.065 81 E HN 0.343 nan 8.360 nan 0.000 0.512 82 R N 1.924 122.366 120.500 -0.098 0.000 2.504 82 R HA -0.009 4.334 4.340 0.004 0.000 0.291 82 R C 0.487 176.826 176.300 0.064 0.000 0.974 82 R CA 0.540 56.634 56.100 -0.009 0.000 1.077 82 R CB 0.469 30.809 30.300 0.067 0.000 0.926 82 R HN 0.419 nan 8.270 nan 0.000 0.407 83 E N 0.957 121.169 120.200 0.021 0.000 2.230 83 E HA -0.007 4.345 4.350 0.004 0.000 0.192 83 E C 0.060 176.787 176.600 0.212 0.000 0.987 83 E CA 0.671 57.110 56.400 0.066 0.000 0.841 83 E CB 0.486 30.182 29.700 -0.006 0.000 0.783 83 E HN 0.203 nan 8.360 nan 0.000 0.481 84 V N 2.193 122.162 119.914 0.092 0.000 2.656 84 V HA 0.247 4.369 4.120 0.004 0.000 0.307 84 V C -2.398 173.525 176.094 -0.285 0.000 1.051 84 V CA -2.215 60.046 62.300 -0.065 0.000 0.893 84 V CB 1.918 33.705 31.823 -0.061 0.000 0.999 84 V HN -0.043 nan 8.190 nan 0.000 0.426 85 P HA 0.419 nan 4.420 nan 0.000 0.270 85 P C 0.014 177.144 177.300 -0.282 0.000 1.223 85 P CA 0.310 63.039 63.100 -0.618 0.000 0.785 85 P CB 0.683 31.971 31.700 -0.687 0.000 0.923 86 G N 0.262 108.941 108.800 -0.202 0.000 2.749 86 G HA2 0.421 4.383 3.960 0.004 0.000 0.300 86 G HA3 0.421 4.383 3.960 0.004 0.000 0.300 86 G C -2.489 172.327 174.900 -0.140 0.000 1.352 86 G CA -0.878 44.138 45.100 -0.140 0.000 0.789 86 G HN 0.093 nan 8.290 nan 0.000 0.509 87 P HA 0.028 nan 4.420 nan 0.000 0.218 87 P C 0.716 177.891 177.300 -0.210 0.000 1.149 87 P CA 1.040 64.045 63.100 -0.158 0.000 0.817 87 P CB 0.286 31.910 31.700 -0.128 0.000 0.785 88 D N -2.132 118.178 120.400 -0.149 0.000 2.355 88 D HA -0.013 4.629 4.640 0.004 0.000 0.218 88 D C 0.904 177.071 176.300 -0.222 0.000 1.004 88 D CA 0.464 54.374 54.000 -0.149 0.000 0.880 88 D CB -0.576 40.228 40.800 0.007 0.000 0.911 88 D HN 0.155 nan 8.370 nan 0.000 0.528 89 C N 1.133 120.325 119.300 -0.180 0.000 2.697 89 C HA 0.219 4.681 4.460 0.004 0.000 0.267 89 C C 0.664 175.559 174.990 -0.157 0.000 1.278 89 C CA -0.519 58.453 59.018 -0.077 0.000 1.708 89 C CB -0.662 27.063 27.740 -0.025 0.000 1.860 89 C HN 0.048 nan 8.230 nan 0.000 0.589 90 R N 0.924 121.183 120.500 -0.401 0.000 2.255 90 R HA 0.559 4.901 4.340 0.004 0.000 0.326 90 R C -1.292 174.662 176.300 -0.576 0.000 0.986 90 R CA 0.048 55.956 56.100 -0.321 0.000 0.847 90 R CB 0.679 30.830 30.300 -0.250 0.000 1.111 90 R HN 0.212 nan 8.270 nan 0.000 0.452 91 F N 1.919 121.812 119.950 -0.095 0.000 2.546 91 F HA 0.457 4.987 4.527 0.004 0.000 0.320 91 F C 0.275 176.016 175.800 -0.098 0.000 1.076 91 F CA -0.960 56.978 58.000 -0.103 0.000 0.928 91 F CB 1.668 40.601 39.000 -0.112 0.000 1.189 91 F HN 0.122 nan 8.300 nan 0.000 0.465 92 L N 4.464 125.729 121.223 0.070 0.000 2.275 92 L HA 0.415 4.757 4.340 0.004 0.000 0.288 92 L C -0.636 176.222 176.870 -0.019 0.000 1.046 92 L CA -0.792 54.047 54.840 -0.002 0.000 0.805 92 L CB 0.882 42.922 42.059 -0.032 0.000 1.193 92 L HN 0.355 nan 8.230 nan 0.000 0.426 93 I N 4.489 124.975 120.570 -0.141 0.000 2.379 93 I HA 0.130 4.302 4.170 0.004 0.000 0.290 93 I C 0.183 176.130 176.117 -0.283 0.000 1.063 93 I CA -0.261 60.823 61.300 -0.360 0.000 1.351 93 I CB 1.206 38.766 38.000 -0.732 0.000 1.410 93 I HN 0.179 nan 8.210 nan 0.000 0.505 94 V N 6.822 126.618 119.914 -0.197 0.000 2.318 94 V HA 0.471 4.593 4.120 0.004 0.000 0.271 94 V C 0.708 176.614 176.094 -0.314 0.000 1.030 94 V CA -0.787 61.410 62.300 -0.173 0.000 0.844 94 V CB 1.086 32.874 31.823 -0.059 0.000 1.015 94 V HN 0.847 nan 8.190 nan 0.000 0.460 95 A N 5.494 128.189 122.820 -0.208 0.000 2.366 95 A HA 0.592 4.915 4.320 0.004 0.000 0.272 95 A C 0.019 177.546 177.584 -0.095 0.000 1.135 95 A CA -0.332 51.686 52.037 -0.031 0.000 0.804 95 A CB 0.096 19.157 19.000 0.101 0.000 1.064 95 A HN 0.860 nan 8.150 nan 0.000 0.499 96 H N 1.169 120.356 119.070 0.195 0.000 2.544 96 H HA 0.185 4.743 4.556 0.003 0.000 0.342 96 H C -0.082 175.292 175.328 0.077 0.000 1.185 96 H CA -0.634 55.482 56.048 0.113 0.000 1.264 96 H CB 1.288 31.109 29.762 0.099 0.000 1.607 96 H HN 0.696 nan 8.280 nan 0.000 0.550 97 D N 0.125 120.628 120.400 0.171 0.000 2.264 97 D HA -0.136 4.507 4.640 0.004 0.000 0.208 97 D C 1.140 177.477 176.300 0.062 0.000 0.966 97 D CA 1.059 55.102 54.000 0.073 0.000 0.864 97 D CB -0.098 40.727 40.800 0.042 0.000 0.933 97 D HN 0.592 nan 8.370 nan 0.000 0.499 98 D N -1.204 119.247 120.400 0.085 0.000 2.328 98 D HA 0.123 4.765 4.640 0.004 0.000 0.221 98 D C 1.515 177.841 176.300 0.043 0.000 1.072 98 D CA 0.637 54.658 54.000 0.035 0.000 0.850 98 D CB 0.037 40.839 40.800 0.003 0.000 0.922 98 D HN 0.204 nan 8.370 nan 0.000 0.516 99 G N -0.027 108.832 108.800 0.098 0.000 2.213 99 G HA2 -0.293 3.669 3.960 0.004 0.000 0.236 99 G HA3 -0.293 3.669 3.960 0.004 0.000 0.236 99 G C 0.433 175.412 174.900 0.131 0.000 0.991 99 G CA -0.159 45.000 45.100 0.099 0.000 0.629 99 G HN 0.429 nan 8.290 nan 0.000 0.517 100 R N -0.827 119.793 120.500 0.200 0.000 2.543 100 R HA 0.700 5.042 4.340 0.004 0.000 0.268 100 R C -0.292 176.354 176.300 0.578 0.000 1.067 100 R CA -0.231 56.036 56.100 0.279 0.000 1.142 100 R CB 0.338 30.775 30.300 0.228 0.000 1.110 100 R HN 0.215 nan 8.270 nan 0.000 0.549 101 W N -0.746 120.733 121.300 0.298 0.000 2.706 101 W HA 0.543 5.206 4.660 0.004 0.000 0.346 101 W C -0.368 176.379 176.519 0.380 0.000 1.071 101 W CA -0.720 56.764 57.345 0.232 0.000 1.206 101 W CB 1.639 31.188 29.460 0.148 0.000 1.413 101 W HN 0.366 nan 8.180 nan 0.000 0.542 102 S N 1.498 117.483 115.700 0.475 0.000 2.607 102 S HA 0.722 5.194 4.470 0.004 0.000 0.303 102 S C -0.968 173.885 174.600 0.422 0.000 1.086 102 S CA -0.770 57.755 58.200 0.541 0.000 0.995 102 S CB 1.367 64.844 63.200 0.461 0.000 1.084 102 S HN 0.244 nan 8.310 nan 0.000 0.507 103 L N 2.221 123.744 121.223 0.499 0.000 2.342 103 L HA 0.478 4.821 4.340 0.004 0.000 0.276 103 L C -0.373 176.747 176.870 0.417 0.000 0.997 103 L CA -0.292 54.738 54.840 0.318 0.000 0.838 103 L CB 1.649 43.767 42.059 0.099 0.000 1.224 103 L HN 0.589 nan 8.230 nan 0.000 0.416 104 Q N 2.226 122.169 119.800 0.239 0.000 2.307 104 Q HA 0.260 4.603 4.340 0.004 0.000 0.262 104 Q C -0.202 175.788 176.000 -0.016 0.000 0.961 104 Q CA -0.371 55.367 55.803 -0.108 0.000 0.882 104 Q CB 2.034 30.527 28.738 -0.408 0.000 1.264 104 Q HN 0.597 nan 8.270 nan 0.000 0.446 105 S N 2.820 118.472 115.700 -0.079 0.000 2.546 105 S HA -0.078 4.394 4.470 0.004 0.000 0.290 105 S C 0.931 175.336 174.600 -0.324 0.000 1.262 105 S CA 0.248 58.259 58.200 -0.315 0.000 1.083 105 S CB 0.686 63.795 63.200 -0.151 0.000 0.859 105 S HN 0.879 nan 8.310 nan 0.000 0.495 106 E N 4.298 124.265 120.200 -0.389 0.000 2.072 106 E HA -0.122 4.230 4.350 0.004 0.000 0.191 106 E C 2.019 178.425 176.600 -0.323 0.000 0.985 106 E CA 1.170 57.396 56.400 -0.289 0.000 0.801 106 E CB -0.299 29.249 29.700 -0.253 0.000 0.750 106 E HN 0.883 nan 8.360 nan 0.000 0.452 107 A N 0.129 122.661 122.820 -0.479 0.000 1.898 107 A HA -0.152 4.170 4.320 0.004 0.000 0.216 107 A C 1.410 178.606 177.584 -0.647 0.000 1.181 107 A CA 1.708 53.364 52.037 -0.634 0.000 0.620 107 A CB -0.554 17.893 19.000 -0.921 0.000 0.819 107 A HN 0.408 nan 8.150 nan 0.000 0.442 108 H N -2.864 116.121 119.070 -0.141 0.000 2.827 108 H HA 0.264 4.822 4.556 0.004 0.000 0.269 108 H C 0.122 175.375 175.328 -0.127 0.000 1.031 108 H CA -0.216 55.766 56.048 -0.110 0.000 1.202 108 H CB 0.596 30.309 29.762 -0.082 0.000 1.511 108 H HN 0.194 nan 8.280 nan 0.000 0.517 109 R N 0.682 121.115 120.500 -0.112 0.000 3.651 109 R HA -0.152 4.190 4.340 0.004 0.000 0.292 109 R C -0.697 175.482 176.300 -0.201 0.000 1.161 109 R CA 0.357 56.358 56.100 -0.165 0.000 0.787 109 R CB -2.168 28.069 30.300 -0.106 0.000 1.249 109 R HN 0.468 nan 8.270 nan 0.000 0.476 110 R N -0.541 119.862 120.500 -0.161 0.000 2.828 110 R HA 0.537 4.880 4.340 0.004 0.000 0.264 110 R C -0.433 175.773 176.300 -0.157 0.000 1.022 110 R CA -0.737 55.294 56.100 -0.116 0.000 1.021 110 R CB 0.903 31.203 30.300 0.001 0.000 1.163 110 R HN -0.067 nan 8.270 nan 0.000 0.494 111 Y N 0.452 120.876 120.300 0.207 0.000 2.342 111 Y HA 0.260 4.812 4.550 0.004 0.000 0.334 111 Y C -0.193 175.940 175.900 0.388 0.000 1.067 111 Y CA -0.629 57.645 58.100 0.289 0.000 1.128 111 Y CB 0.966 39.568 38.460 0.236 0.000 1.200 111 Y HN 0.398 nan 8.280 nan 0.000 0.464 112 F N 2.516 122.729 119.950 0.440 0.000 2.427 112 F HA 0.688 5.217 4.527 0.003 0.000 0.352 112 F C 0.294 176.428 175.800 0.556 0.000 1.100 112 F CA -0.235 57.999 58.000 0.389 0.000 1.191 112 F CB 0.271 39.383 39.000 0.186 0.000 1.128 112 F HN 0.538 nan 8.300 nan 0.000 0.533 113 G N 1.926 110.687 108.800 -0.065 0.000 2.428 113 G HA2 0.603 4.565 3.960 0.004 0.000 0.304 113 G HA3 0.603 4.565 3.960 0.004 0.000 0.304 113 G C -0.809 173.991 174.900 -0.166 0.000 1.303 113 G CA 0.029 45.072 45.100 -0.095 0.000 0.825 113 G HN 1.631 nan 8.290 nan 0.000 0.484 114 G N -2.024 106.644 108.800 -0.220 0.000 2.343 114 G HA2 0.595 4.557 3.960 0.004 0.000 0.562 114 G HA3 0.595 4.557 3.960 0.004 0.000 0.562 114 G C -0.282 174.505 174.900 -0.189 0.000 1.269 114 G CA 0.516 45.530 45.100 -0.144 0.000 1.011 114 G HN 2.391 nan 8.290 nan 0.000 0.498 115 T N -2.240 112.255 114.554 -0.098 0.000 2.907 115 T HA 0.792 5.145 4.350 0.004 0.000 0.292 115 T C 0.324 175.019 174.700 -0.009 0.000 1.043 115 T CA 0.649 62.701 62.100 -0.080 0.000 1.003 115 T CB 2.532 71.355 68.868 -0.076 0.000 1.084 115 T HN 1.658 nan 8.240 nan 0.000 0.483 116 E N 1.532 121.742 120.200 0.017 0.000 3.333 116 E HA -0.223 4.129 4.350 0.004 0.000 0.342 116 E C 0.123 176.775 176.600 0.087 0.000 1.501 116 E CA 1.746 58.179 56.400 0.054 0.000 1.770 116 E CB -1.282 28.440 29.700 0.037 0.000 1.817 116 E HN 1.045 nan 8.360 nan 0.000 0.485 117 D N 1.415 121.864 120.400 0.082 0.000 2.434 117 D HA 0.057 4.699 4.640 0.004 0.000 0.232 117 D C 0.452 176.808 176.300 0.093 0.000 1.166 117 D CA 0.146 54.207 54.000 0.102 0.000 0.830 117 D CB -0.280 40.576 40.800 0.092 0.000 0.960 117 D HN 0.203 nan 8.370 nan 0.000 0.497 118 R N 0.485 121.032 120.500 0.078 0.000 2.903 118 R HA 0.346 4.688 4.340 0.004 0.000 0.363 118 R C -0.174 176.171 176.300 0.076 0.000 1.161 118 R CA -0.425 55.716 56.100 0.068 0.000 1.109 118 R CB 0.695 31.018 30.300 0.038 0.000 1.399 118 R HN 0.082 nan 8.270 nan 0.000 0.587 119 L N 0.955 122.249 121.223 0.120 0.000 2.395 119 L HA 0.397 4.739 4.340 0.004 0.000 0.269 119 L C 0.660 177.652 176.870 0.204 0.000 1.133 119 L CA -0.022 54.895 54.840 0.128 0.000 0.812 119 L CB 1.229 43.408 42.059 0.200 0.000 1.125 119 L HN 0.326 nan 8.230 nan 0.000 0.452 120 S N 0.255 116.087 115.700 0.221 0.000 2.727 120 S HA 0.389 4.861 4.470 0.004 0.000 0.278 120 S C -1.017 173.841 174.600 0.429 0.000 1.186 120 S CA -0.809 57.577 58.200 0.311 0.000 0.836 120 S CB 1.792 65.121 63.200 0.214 0.000 1.186 120 S HN 0.643 nan 8.310 nan 0.000 0.499 121 C N 1.217 120.773 119.300 0.428 0.000 3.517 121 C HA 0.641 5.103 4.460 0.004 0.000 0.202 121 C C -0.001 175.219 174.990 0.384 0.000 1.370 121 C CA -0.551 58.740 59.018 0.455 0.000 1.308 121 C CB -1.901 26.141 27.740 0.502 0.000 1.840 121 C HN 0.803 nan 8.230 nan 0.000 0.525 122 F N 2.374 122.438 119.950 0.190 0.000 2.740 122 F HA 0.549 5.078 4.527 0.003 0.000 0.304 122 F C 1.513 177.401 175.800 0.147 0.000 1.098 122 F CA 0.644 58.725 58.000 0.135 0.000 1.258 122 F CB 0.058 39.120 39.000 0.103 0.000 1.061 122 F HN 0.499 nan 8.300 nan 0.000 0.598 123 A N 1.317 124.293 122.820 0.260 0.000 2.546 123 A HA 0.069 4.391 4.320 0.004 0.000 0.243 123 A C 1.071 178.771 177.584 0.192 0.000 1.063 123 A CA -0.014 52.151 52.037 0.212 0.000 0.757 123 A CB 0.183 19.341 19.000 0.264 0.000 0.991 123 A HN 0.472 nan 8.150 nan 0.000 0.503 124 Q N 0.638 120.504 119.800 0.110 0.000 2.398 124 Q HA 0.021 4.363 4.340 0.004 0.000 0.204 124 Q C 0.741 176.895 176.000 0.258 0.000 0.932 124 Q CA 1.368 57.246 55.803 0.125 0.000 0.916 124 Q CB 0.159 28.908 28.738 0.018 0.000 1.024 124 Q HN 0.986 nan 8.270 nan 0.000 0.504 125 T N -3.455 111.217 114.554 0.197 0.000 2.901 125 T HA 0.553 4.905 4.350 0.004 0.000 0.293 125 T C -0.264 174.384 174.700 -0.087 0.000 1.084 125 T CA -0.811 61.334 62.100 0.075 0.000 1.008 125 T CB 1.983 70.870 68.868 0.032 0.000 1.170 125 T HN -0.212 nan 8.240 nan 0.000 0.509 126 V N 3.091 122.846 119.914 -0.264 0.000 2.385 126 V HA 0.565 4.687 4.120 0.004 0.000 0.269 126 V C 0.769 176.775 176.094 -0.145 0.000 1.043 126 V CA -0.246 61.881 62.300 -0.288 0.000 0.906 126 V CB 0.392 32.005 31.823 -0.349 0.000 0.995 126 V HN 1.190 nan 8.190 nan 0.000 0.467 127 S N 5.379 121.018 115.700 -0.102 0.000 2.759 127 S HA 0.605 5.078 4.470 0.004 0.000 0.310 127 S C -2.050 172.479 174.600 -0.120 0.000 1.123 127 S CA -1.619 56.525 58.200 -0.093 0.000 0.959 127 S CB 1.985 65.152 63.200 -0.056 0.000 1.172 127 S HN 0.380 nan 8.310 nan 0.000 0.539 128 P HA 0.000 nan 4.420 nan 0.000 0.217 128 P C 1.323 178.506 177.300 -0.195 0.000 1.148 128 P CA 1.887 64.894 63.100 -0.154 0.000 0.828 128 P CB -0.228 31.391 31.700 -0.135 0.000 0.783 129 A N -0.531 122.186 122.820 -0.172 0.000 2.121 129 A HA -0.140 4.182 4.320 0.004 0.000 0.218 129 A C 1.581 179.004 177.584 -0.268 0.000 1.154 129 A CA 1.371 53.271 52.037 -0.228 0.000 0.679 129 A CB -0.794 18.119 19.000 -0.145 0.000 0.795 129 A HN 0.137 nan 8.150 nan 0.000 0.458 130 E N -0.159 119.955 120.200 -0.143 0.000 2.465 130 E HA 0.167 4.520 4.350 0.004 0.000 0.195 130 E C -0.183 176.447 176.600 0.049 0.000 1.028 130 E CA 0.171 56.572 56.400 0.002 0.000 0.899 130 E CB 0.370 30.130 29.700 0.101 0.000 1.032 130 E HN 0.437 nan 8.360 nan 0.000 0.468 131 K N -0.028 120.286 120.400 -0.144 0.000 2.207 131 K HA 0.466 4.788 4.320 0.004 0.000 0.255 131 K C -1.083 175.433 176.600 -0.140 0.000 0.941 131 K CA -0.654 55.640 56.287 0.012 0.000 0.825 131 K CB 1.274 33.732 32.500 -0.071 0.000 1.119 131 K HN -0.074 nan 8.250 nan 0.000 0.430 132 W N -0.016 121.346 121.300 0.105 0.000 2.950 132 W HA 0.346 5.008 4.660 0.003 0.000 0.340 132 W C -0.437 176.075 176.519 -0.011 0.000 1.139 132 W CA -0.554 56.816 57.345 0.042 0.000 1.188 132 W CB 1.943 31.462 29.460 0.098 0.000 1.426 132 W HN 0.310 nan 8.180 nan 0.000 0.531 133 S N 1.160 116.942 115.700 0.137 0.000 2.475 133 S HA 0.482 4.954 4.470 0.004 0.000 0.298 133 S C -0.933 173.609 174.600 -0.097 0.000 1.119 133 S CA -0.714 57.469 58.200 -0.029 0.000 1.085 133 S CB 1.601 64.767 63.200 -0.057 0.000 1.028 133 S HN 0.335 nan 8.310 nan 0.000 0.489 134 V N 4.273 123.979 119.914 -0.348 0.000 2.432 134 V HA 0.316 4.438 4.120 0.004 0.000 0.275 134 V C -0.543 175.603 176.094 0.086 0.000 1.043 134 V CA -0.378 61.660 62.300 -0.438 0.000 0.925 134 V CB 0.776 31.789 31.823 -1.349 0.000 0.985 134 V HN 0.988 nan 8.190 nan 0.000 0.466 135 H N 7.251 126.442 119.070 0.202 0.000 2.691 135 H HA 0.427 4.985 4.556 0.003 0.000 0.281 135 H C -0.118 175.518 175.328 0.513 0.000 1.121 135 H CA -1.212 55.090 56.048 0.424 0.000 1.254 135 H CB 0.688 30.724 29.762 0.458 0.000 1.390 135 H HN 0.559 nan 8.280 nan 0.000 0.491 136 I N 3.824 124.862 120.570 0.780 0.000 2.710 136 I HA -0.056 4.116 4.170 0.004 0.000 0.286 136 I C 1.143 177.668 176.117 0.679 0.000 1.181 136 I CA 0.688 62.348 61.300 0.600 0.000 1.430 136 I CB 0.918 39.105 38.000 0.311 0.000 1.367 136 I HN 0.799 nan 8.210 nan 0.000 0.577 137 A N 7.243 130.382 122.820 0.531 0.000 2.508 137 A HA 0.202 4.524 4.320 0.004 0.000 0.250 137 A C 0.714 178.562 177.584 0.439 0.000 1.208 137 A CA -0.203 52.135 52.037 0.500 0.000 0.960 137 A CB 0.202 19.366 19.000 0.273 0.000 1.099 137 A HN 0.708 nan 8.150 nan 0.000 0.542 138 M N -0.704 119.118 119.600 0.371 0.000 2.245 138 M HA 0.392 4.874 4.480 0.004 0.000 0.292 138 M C -0.001 176.540 176.300 0.401 0.000 1.176 138 M CA -0.124 55.354 55.300 0.296 0.000 1.035 138 M CB -0.780 31.935 32.600 0.191 0.000 1.440 138 M HN 0.298 nan 8.290 nan 0.000 0.494 139 H N 1.930 121.142 119.070 0.238 0.000 2.886 139 H HA 0.212 4.770 4.556 0.003 0.000 0.329 139 H C -1.845 173.532 175.328 0.080 0.000 1.044 139 H CA -0.402 55.777 56.048 0.219 0.000 1.456 139 H CB 0.611 30.441 29.762 0.114 0.000 1.464 139 H HN 0.385 nan 8.280 nan 0.000 0.573 140 P HA -0.020 nan 4.420 nan 0.000 0.249 140 P C -0.641 176.632 177.300 -0.044 0.000 1.229 140 P CA 0.473 63.441 63.100 -0.220 0.000 0.788 140 P CB 0.528 31.849 31.700 -0.633 0.000 1.072 141 Q N 0.919 120.820 119.800 0.169 0.000 2.340 141 Q HA 0.447 4.789 4.340 0.004 0.000 0.259 141 Q C -0.094 176.003 176.000 0.162 0.000 0.964 141 Q CA -0.559 55.345 55.803 0.168 0.000 0.900 141 Q CB 2.297 31.167 28.738 0.221 0.000 1.228 141 Q HN -0.016 nan 8.270 nan 0.000 0.449 142 V N -0.395 119.591 119.914 0.120 0.000 3.182 142 V HA 0.615 4.737 4.120 0.004 0.000 0.308 142 V C -1.014 175.159 176.094 0.132 0.000 1.240 142 V CA -1.220 61.159 62.300 0.132 0.000 1.063 142 V CB 2.428 34.352 31.823 0.167 0.000 1.076 142 V HN 0.582 nan 8.190 nan 0.000 0.446 143 N N 0.577 119.380 118.700 0.171 0.000 2.417 143 N HA 0.720 5.462 4.740 0.004 0.000 0.300 143 N C -1.109 174.596 175.510 0.325 0.000 1.102 143 N CA -0.304 52.890 53.050 0.241 0.000 0.886 143 N CB 2.176 40.817 38.487 0.257 0.000 1.203 143 N HN 0.750 nan 8.380 nan 0.000 0.496 144 I N 1.608 122.392 120.570 0.357 0.000 2.406 144 I HA 0.248 4.420 4.170 0.004 0.000 0.290 144 I C -1.107 175.261 176.117 0.419 0.000 0.999 144 I CA -0.856 60.652 61.300 0.346 0.000 1.124 144 I CB 1.371 39.468 38.000 0.163 0.000 1.289 144 I HN 0.401 nan 8.210 nan 0.000 0.441 145 Y N 5.828 126.249 120.300 0.201 0.000 2.341 145 Y HA 0.438 4.990 4.550 0.003 0.000 0.338 145 Y C 0.113 176.077 175.900 0.107 0.000 0.965 145 Y CA -0.597 57.450 58.100 -0.089 0.000 1.108 145 Y CB 1.838 40.101 38.460 -0.328 0.000 1.180 145 Y HN 0.533 nan 8.280 nan 0.000 0.458 146 S N 4.466 119.910 115.700 -0.428 0.000 2.513 146 S HA 0.233 4.705 4.470 0.004 0.000 0.276 146 S C 0.615 174.799 174.600 -0.693 0.000 1.254 146 S CA -0.528 57.369 58.200 -0.504 0.000 1.053 146 S CB 0.919 63.918 63.200 -0.335 0.000 0.958 146 S HN 0.706 nan 8.310 nan 0.000 0.491 147 V N 4.780 124.411 119.914 -0.472 0.000 2.427 147 V HA -0.073 4.049 4.120 0.004 0.000 0.248 147 V C 2.703 178.651 176.094 -0.244 0.000 1.051 147 V CA 2.286 64.434 62.300 -0.254 0.000 1.048 147 V CB -0.905 30.819 31.823 -0.165 0.000 0.666 147 V HN 1.006 nan 8.190 nan 0.000 0.456 148 T N -0.902 113.480 114.554 -0.287 0.000 2.896 148 T HA -0.077 4.275 4.350 0.004 0.000 0.263 148 T C 2.022 176.614 174.700 -0.180 0.000 1.050 148 T CA 0.845 62.825 62.100 -0.199 0.000 1.140 148 T CB -0.084 68.673 68.868 -0.185 0.000 0.877 148 T HN 0.229 nan 8.240 nan 0.000 0.457 149 R N 0.930 121.290 120.500 -0.233 0.000 2.210 149 R HA 0.238 4.580 4.340 0.004 0.000 0.203 149 R C 0.714 176.890 176.300 -0.207 0.000 1.010 149 R CA 0.224 56.218 56.100 -0.178 0.000 1.008 149 R CB -0.254 29.962 30.300 -0.140 0.000 0.923 149 R HN 0.478 nan 8.270 nan 0.000 0.469 150 K N 1.145 121.317 120.400 -0.381 0.000 3.150 150 K HA -0.181 4.141 4.320 0.004 0.000 0.267 150 K C -0.442 175.981 176.600 -0.295 0.000 1.028 150 K CA 0.704 56.759 56.287 -0.387 0.000 0.753 150 K CB -0.572 31.913 32.500 -0.024 0.000 1.288 150 K HN 0.040 nan 8.250 nan 0.000 0.473 151 R N -0.262 119.935 120.500 -0.506 0.000 2.774 151 R HA 0.393 4.735 4.340 0.004 0.000 0.272 151 R C -0.803 175.386 176.300 -0.185 0.000 1.000 151 R CA -0.834 55.187 56.100 -0.131 0.000 0.906 151 R CB 0.565 30.864 30.300 -0.002 0.000 1.227 151 R HN 0.054 nan 8.270 nan 0.000 0.468 152 Y N 0.049 120.452 120.300 0.172 0.000 2.320 152 Y HA 0.496 5.048 4.550 0.004 0.000 0.324 152 Y C 0.944 176.981 175.900 0.228 0.000 1.190 152 Y CA -0.452 57.791 58.100 0.239 0.000 1.215 152 Y CB 1.382 39.995 38.460 0.256 0.000 1.221 152 Y HN 0.657 nan 8.280 nan 0.000 0.486 153 A N 3.993 127.028 122.820 0.358 0.000 2.425 153 A HA 0.435 4.757 4.320 0.004 0.000 0.249 153 A C -0.442 177.339 177.584 0.328 0.000 1.084 153 A CA 0.006 52.200 52.037 0.261 0.000 0.781 153 A CB -0.142 18.923 19.000 0.108 0.000 1.019 153 A HN 0.867 nan 8.150 nan 0.000 0.490 154 H N 0.551 119.670 119.070 0.082 0.000 3.068 154 H HA 0.346 4.905 4.556 0.003 0.000 0.342 154 H C -1.758 173.589 175.328 0.032 0.000 1.284 154 H CA -1.208 54.878 56.048 0.063 0.000 1.181 154 H CB 0.262 30.075 29.762 0.085 0.000 1.898 154 H HN 0.611 nan 8.280 nan 0.000 0.540 155 L N 2.013 123.190 121.223 -0.076 0.000 2.513 155 L HA 0.286 4.628 4.340 0.004 0.000 0.272 155 L C 0.070 176.819 176.870 -0.202 0.000 1.187 155 L CA 0.762 55.526 54.840 -0.126 0.000 0.895 155 L CB 0.495 42.538 42.059 -0.027 0.000 1.147 155 L HN 0.665 nan 8.230 nan 0.000 0.483 156 S N 4.181 119.740 115.700 -0.235 0.000 2.561 156 S HA 0.885 5.357 4.470 0.004 0.000 0.303 156 S C -0.242 174.315 174.600 -0.072 0.000 1.110 156 S CA -0.181 57.916 58.200 -0.172 0.000 1.034 156 S CB 1.038 64.090 63.200 -0.245 0.000 1.010 156 S HN 1.032 nan 8.310 nan 0.000 0.482 161 D N 2.009 122.397 120.400 -0.019 0.000 2.487 161 D HA 0.424 5.066 4.640 0.004 0.000 0.243 161 D C 0.450 176.730 176.300 -0.034 0.000 1.154 161 D CA 1.461 55.443 54.000 -0.030 0.000 0.876 161 D CB 0.420 41.203 40.800 -0.028 0.000 1.161 161 D HN 0.658 nan 8.370 nan 0.000 0.478 162 E N 0.468 120.635 120.200 -0.055 0.000 2.439 162 E HA 0.431 4.783 4.350 0.004 0.000 0.279 162 E C -1.086 175.455 176.600 -0.099 0.000 1.077 162 E CA -0.882 55.483 56.400 -0.058 0.000 0.849 162 E CB 0.711 30.383 29.700 -0.047 0.000 1.408 162 E HN 0.184 nan 8.360 nan 0.000 0.457 163 I N 1.560 122.074 120.570 -0.094 0.000 2.291 163 I HA 0.441 4.614 4.170 0.004 0.000 0.290 163 I C -0.064 175.979 176.117 -0.123 0.000 1.050 163 I CA -0.498 60.724 61.300 -0.130 0.000 1.245 163 I CB 0.953 38.887 38.000 -0.111 0.000 1.405 163 I HN 0.613 nan 8.210 nan 0.000 0.478 164 A N 6.349 129.041 122.820 -0.214 0.000 2.293 164 A HA 0.650 4.972 4.320 0.004 0.000 0.302 164 A C -0.115 177.484 177.584 0.025 0.000 1.119 164 A CA -0.388 51.584 52.037 -0.108 0.000 0.823 164 A CB 1.125 20.044 19.000 -0.135 0.000 1.097 164 A HN 0.479 nan 8.150 nan 0.000 0.491 165 V N 2.925 122.898 119.914 0.098 0.000 2.271 165 V HA 0.270 4.392 4.120 0.004 0.000 0.259 165 V C -0.608 175.573 176.094 0.146 0.000 1.030 165 V CA 0.126 62.517 62.300 0.151 0.000 0.957 165 V CB 0.071 31.968 31.823 0.124 0.000 1.186 165 V HN 1.015 nan 8.190 nan 0.000 0.471 166 D N 0.457 120.998 120.400 0.235 0.000 2.523 166 D HA 0.063 4.705 4.640 0.004 0.000 0.269 166 D C 0.505 176.896 176.300 0.151 0.000 1.374 166 D CA -0.434 53.670 54.000 0.174 0.000 0.820 166 D CB 0.296 41.192 40.800 0.160 0.000 1.211 166 D HN 0.287 nan 8.370 nan 0.000 0.502 167 R N 0.946 121.539 120.500 0.155 0.000 2.390 167 R HA 0.208 4.550 4.340 0.004 0.000 0.291 167 R C 0.286 176.725 176.300 0.231 0.000 1.070 167 R CA -0.251 55.884 56.100 0.057 0.000 1.014 167 R CB 1.129 31.372 30.300 -0.095 0.000 1.007 167 R HN 0.023 nan 8.270 nan 0.000 0.466 168 D N 1.102 121.602 120.400 0.167 0.000 2.234 168 D HA -0.043 4.599 4.640 0.004 0.000 0.205 168 D C 0.643 177.134 176.300 0.318 0.000 0.962 168 D CA 1.195 55.337 54.000 0.238 0.000 0.855 168 D CB 0.468 41.337 40.800 0.116 0.000 0.951 168 D HN 0.279 nan 8.370 nan 0.000 0.500 169 V N -1.942 118.050 119.914 0.129 0.000 2.925 169 V HA 0.447 4.570 4.120 0.004 0.000 0.311 169 V C -2.891 173.092 176.094 -0.184 0.000 1.104 169 V CA -2.117 60.142 62.300 -0.068 0.000 0.954 169 V CB 2.573 34.338 31.823 -0.097 0.000 1.022 169 V HN -0.264 nan 8.190 nan 0.000 0.427 170 P HA 0.203 nan 4.420 nan 0.000 0.214 170 P C -0.488 176.832 177.300 0.033 0.000 1.826 170 P CA 0.154 63.064 63.100 -0.316 0.000 0.977 170 P CB -0.218 31.155 31.700 -0.546 0.000 1.930 171 W N 1.539 122.730 121.300 -0.181 0.000 2.436 171 W HA 0.455 5.118 4.660 0.004 0.000 0.347 171 W C 0.697 177.158 176.519 -0.096 0.000 1.136 171 W CA 0.879 58.151 57.345 -0.122 0.000 1.286 171 W CB 2.207 31.604 29.460 -0.106 0.000 1.253 171 W HN 0.464 nan 8.180 nan 0.000 0.617 172 G N 0.708 109.426 108.800 -0.137 0.000 2.795 172 G HA2 -0.280 3.682 3.960 0.004 0.000 0.664 172 G HA3 -0.280 3.682 3.960 0.004 0.000 0.664 172 G C -0.063 174.801 174.900 -0.061 0.000 1.381 172 G CA -0.388 44.669 45.100 -0.071 0.000 0.853 172 G HN 0.805 nan 8.290 nan 0.000 0.545 173 V N 0.657 120.551 119.914 -0.033 0.000 2.626 173 V HA -0.058 4.064 4.120 0.004 0.000 0.252 173 V C 2.519 178.626 176.094 0.020 0.000 1.067 173 V CA 2.962 65.254 62.300 -0.013 0.000 1.081 173 V CB -0.563 31.257 31.823 -0.005 0.000 0.686 173 V HN 0.900 nan 8.190 nan 0.000 0.468 174 D N -1.228 119.202 120.400 0.051 0.000 2.312 174 D HA -0.108 4.534 4.640 0.004 0.000 0.211 174 D C 1.904 178.284 176.300 0.133 0.000 0.964 174 D CA 1.154 55.213 54.000 0.099 0.000 0.877 174 D CB -0.132 40.769 40.800 0.169 0.000 0.924 174 D HN 0.495 nan 8.370 nan 0.000 0.515 175 S N 0.026 115.791 115.700 0.108 0.000 2.527 175 S HA 0.036 4.508 4.470 0.004 0.000 0.222 175 S C 0.782 175.432 174.600 0.083 0.000 0.985 175 S CA -0.489 57.782 58.200 0.120 0.000 0.921 175 S CB -0.172 63.065 63.200 0.063 0.000 0.772 175 S HN 0.252 nan 8.310 nan 0.000 0.529 176 L N 3.260 124.512 121.223 0.049 0.000 2.418 176 L HA 0.269 4.612 4.340 0.004 0.000 0.274 176 L C -0.750 176.145 176.870 0.041 0.000 1.135 176 L CA 0.362 55.227 54.840 0.040 0.000 0.870 176 L CB 0.105 42.179 42.059 0.025 0.000 1.154 176 L HN 0.001 nan 8.230 nan 0.000 0.462 177 I N 4.532 125.133 120.570 0.051 0.000 2.404 177 I HA 0.354 4.526 4.170 0.004 0.000 0.293 177 I C -0.038 176.100 176.117 0.035 0.000 0.992 177 I CA -0.313 61.007 61.300 0.033 0.000 1.149 177 I CB 1.561 39.582 38.000 0.035 0.000 1.315 177 I HN 0.534 nan 8.210 nan 0.000 0.446 178 T N 7.002 121.567 114.554 0.017 0.000 2.791 178 T HA 0.501 4.853 4.350 0.004 0.000 0.288 178 T C 0.133 174.858 174.700 0.042 0.000 0.999 178 T CA -0.452 61.650 62.100 0.003 0.000 0.952 178 T CB 1.005 69.856 68.868 -0.028 0.000 0.938 178 T HN 0.251 nan 8.240 nan 0.000 0.444 179 L N 3.424 124.672 121.223 0.042 0.000 2.342 179 L HA 0.550 4.892 4.340 0.004 0.000 0.285 179 L C 0.721 177.668 176.870 0.129 0.000 1.095 179 L CA -0.528 54.383 54.840 0.119 0.000 0.843 179 L CB 0.124 42.248 42.059 0.108 0.000 1.201 179 L HN 0.657 nan 8.230 nan 0.000 0.445 180 A N 3.788 126.713 122.820 0.176 0.000 2.306 180 A HA 0.740 5.062 4.320 0.004 0.000 0.330 180 A C -0.612 176.961 177.584 -0.018 0.000 1.146 180 A CA -0.520 51.585 52.037 0.114 0.000 0.827 180 A CB 0.539 19.678 19.000 0.232 0.000 1.178 180 A HN 0.433 nan 8.150 nan 0.000 0.490 181 F N 0.988 120.928 119.950 -0.017 0.000 2.443 181 F HA 0.329 4.858 4.527 0.003 0.000 0.353 181 F C 1.189 176.815 175.800 -0.289 0.000 1.101 181 F CA 0.619 58.435 58.000 -0.307 0.000 1.226 181 F CB 0.717 39.489 39.000 -0.380 0.000 1.140 181 F HN 0.600 nan 8.300 nan 0.000 0.557 182 Q N 1.241 120.940 119.800 -0.167 0.000 2.699 182 Q HA 0.195 4.537 4.340 0.004 0.000 0.240 182 Q C 0.518 176.395 176.000 -0.205 0.000 1.033 182 Q CA -0.966 54.719 55.803 -0.196 0.000 0.938 182 Q CB 1.068 29.671 28.738 -0.224 0.000 1.312 182 Q HN 0.493 nan 8.270 nan 0.000 0.507 183 D N 0.472 120.759 120.400 -0.189 0.000 2.127 183 D HA -0.203 4.439 4.640 0.004 0.000 0.190 183 D C 1.429 177.611 176.300 -0.197 0.000 1.000 183 D CA 1.887 55.778 54.000 -0.182 0.000 0.839 183 D CB 0.193 40.904 40.800 -0.148 0.000 0.955 183 D HN 0.284 nan 8.370 nan 0.000 0.446 184 Q N -1.047 118.646 119.800 -0.177 0.000 2.245 184 Q HA 0.236 4.578 4.340 0.004 0.000 0.236 184 Q C 0.032 175.934 176.000 -0.165 0.000 0.842 184 Q CA 0.144 55.852 55.803 -0.158 0.000 0.945 184 Q CB 0.913 29.590 28.738 -0.101 0.000 1.122 184 Q HN 0.047 nan 8.270 nan 0.000 0.506 185 R N -1.496 118.890 120.500 -0.191 0.000 3.006 185 R HA 0.507 4.849 4.340 0.004 0.000 0.235 185 R C -1.057 175.069 176.300 -0.289 0.000 1.362 185 R CA -0.792 55.241 56.100 -0.111 0.000 1.067 185 R CB 1.003 31.270 30.300 -0.054 0.000 1.396 185 R HN -0.058 nan 8.270 nan 0.000 0.504 186 Y N -0.174 120.186 120.300 0.099 0.000 2.468 186 Y HA 0.309 4.861 4.550 0.003 0.000 0.342 186 Y C 0.214 176.217 175.900 0.172 0.000 1.021 186 Y CA -0.528 57.646 58.100 0.123 0.000 1.079 186 Y CB 2.234 40.791 38.460 0.163 0.000 1.226 186 Y HN 0.566 nan 8.280 nan 0.000 0.460 187 S N 0.349 116.204 115.700 0.257 0.000 2.722 187 S HA 0.736 5.208 4.470 0.004 0.000 0.292 187 S C -0.994 173.796 174.600 0.316 0.000 1.135 187 S CA -0.934 57.441 58.200 0.290 0.000 1.003 187 S CB 1.770 65.061 63.200 0.151 0.000 1.067 187 S HN 0.315 nan 8.310 nan 0.000 0.546 188 V N 1.885 121.967 119.914 0.281 0.000 2.293 188 V HA 0.396 4.518 4.120 0.004 0.000 0.275 188 V C -0.170 176.006 176.094 0.136 0.000 1.021 188 V CA -0.374 61.978 62.300 0.086 0.000 0.815 188 V CB 0.601 32.314 31.823 -0.183 0.000 1.025 188 V HN 0.910 nan 8.190 nan 0.000 0.448 189 Q N 3.479 123.350 119.800 0.118 0.000 2.290 189 Q HA 0.515 4.857 4.340 0.004 0.000 0.259 189 Q C 0.212 176.170 176.000 -0.069 0.000 0.941 189 Q CA -0.515 55.282 55.803 -0.011 0.000 0.912 189 Q CB 1.682 30.418 28.738 -0.003 0.000 1.244 189 Q HN 0.838 nan 8.270 nan 0.000 0.441 190 T N 0.147 114.631 114.554 -0.117 0.000 2.824 190 T HA 0.463 4.815 4.350 0.004 0.000 0.277 190 T C 1.147 175.821 174.700 -0.044 0.000 0.975 190 T CA -0.158 61.902 62.100 -0.067 0.000 0.966 190 T CB 1.118 69.945 68.868 -0.068 0.000 1.054 190 T HN 0.652 nan 8.240 nan 0.000 0.533 191 A N 0.773 123.589 122.820 -0.006 0.000 2.070 191 A HA -0.060 4.262 4.320 0.004 0.000 0.220 191 A C 1.711 179.344 177.584 0.082 0.000 1.159 191 A CA 1.558 53.614 52.037 0.032 0.000 0.656 191 A CB -1.012 18.004 19.000 0.027 0.000 0.800 191 A HN 0.944 nan 8.150 nan 0.000 0.453 192 D N -2.603 117.806 120.400 0.015 0.000 2.319 192 D HA 0.013 4.655 4.640 0.004 0.000 0.230 192 D C 0.504 176.758 176.300 -0.077 0.000 1.094 192 D CA 0.455 54.416 54.000 -0.064 0.000 0.856 192 D CB -0.982 39.758 40.800 -0.100 0.000 0.915 192 D HN 0.735 nan 8.370 nan 0.000 0.517 193 H N -2.100 116.854 119.070 -0.193 0.000 3.636 193 H HA -0.145 4.412 4.556 0.003 0.000 0.179 193 H C 0.153 175.129 175.328 -0.586 0.000 0.968 193 H CA 0.394 56.260 56.048 -0.302 0.000 1.220 193 H CB -1.024 28.616 29.762 -0.202 0.000 1.023 193 H HN 0.194 nan 8.280 nan 0.000 0.366 194 R N 0.403 120.700 120.500 -0.339 0.000 2.583 194 R HA 0.473 4.815 4.340 0.004 0.000 0.268 194 R C -0.410 175.524 176.300 -0.611 0.000 1.101 194 R CA -0.106 55.733 56.100 -0.435 0.000 1.180 194 R CB 0.540 30.740 30.300 -0.167 0.000 1.128 194 R HN -0.120 nan 8.270 nan 0.000 0.568 195 F N 0.603 120.564 119.950 0.018 0.000 2.495 195 F HA 0.280 4.809 4.527 0.003 0.000 0.327 195 F C -0.059 175.753 175.800 0.019 0.000 1.103 195 F CA -1.164 56.848 58.000 0.020 0.000 0.949 195 F CB 1.042 40.051 39.000 0.016 0.000 1.142 195 F HN 0.198 nan 8.300 nan 0.000 0.457 196 L N 4.457 125.803 121.223 0.204 0.000 2.433 196 L HA 0.308 4.650 4.340 0.004 0.000 0.275 196 L C 0.328 177.325 176.870 0.211 0.000 1.128 196 L CA 0.194 55.116 54.840 0.137 0.000 0.875 196 L CB 0.005 42.083 42.059 0.031 0.000 1.171 196 L HN 0.634 nan 8.230 nan 0.000 0.463 197 R N 2.415 122.991 120.500 0.126 0.000 2.528 197 R HA 0.156 4.498 4.340 0.004 0.000 0.271 197 R C 0.911 177.303 176.300 0.152 0.000 1.056 197 R CA -0.248 55.884 56.100 0.053 0.000 1.117 197 R CB 0.651 30.937 30.300 -0.023 0.000 1.085 197 R HN 0.891 nan 8.270 nan 0.000 0.530 198 H N 0.365 119.522 119.070 0.145 0.000 2.546 198 H HA -0.043 4.515 4.556 0.004 0.000 0.277 198 H C 0.512 175.904 175.328 0.107 0.000 1.004 198 H CA 1.081 57.240 56.048 0.185 0.000 1.231 198 H CB -0.195 29.656 29.762 0.148 0.000 1.382 198 H HN 0.665 nan 8.280 nan 0.000 0.580 199 D N -0.726 119.911 120.400 0.395 0.000 2.340 199 D HA 0.115 4.757 4.640 0.004 0.000 0.220 199 D C 1.726 178.100 176.300 0.123 0.000 1.039 199 D CA 0.516 54.649 54.000 0.222 0.000 0.866 199 D CB -0.422 40.486 40.800 0.180 0.000 0.913 199 D HN 0.545 nan 8.370 nan 0.000 0.523 200 G N 0.293 109.161 108.800 0.114 0.000 2.217 200 G HA2 -0.326 3.637 3.960 0.004 0.000 0.246 200 G HA3 -0.326 3.637 3.960 0.004 0.000 0.246 200 G C 0.370 175.293 174.900 0.038 0.000 0.990 200 G CA -0.015 45.122 45.100 0.061 0.000 0.627 200 G HN 0.585 nan 8.290 nan 0.000 0.522 201 R N 0.209 120.736 120.500 0.045 0.000 2.594 201 R HA 0.598 4.940 4.340 0.004 0.000 0.272 201 R C 0.073 176.390 176.300 0.029 0.000 1.074 201 R CA -0.367 55.750 56.100 0.029 0.000 1.105 201 R CB 0.163 30.480 30.300 0.028 0.000 1.008 201 R HN 0.229 nan 8.270 nan 0.000 0.472 202 L N 5.364 126.597 121.223 0.015 0.000 2.272 202 L HA 0.385 4.727 4.340 0.004 0.000 0.289 202 L C -0.450 176.435 176.870 0.025 0.000 1.032 202 L CA -0.779 54.070 54.840 0.016 0.000 0.810 202 L CB 1.560 43.608 42.059 -0.018 0.000 1.205 202 L HN 0.444 nan 8.230 nan 0.000 0.422 203 V N 0.109 120.062 119.914 0.065 0.000 2.864 203 V HA 0.716 4.838 4.120 0.004 0.000 0.314 203 V C 0.542 176.717 176.094 0.135 0.000 1.073 203 V CA -0.330 62.017 62.300 0.079 0.000 0.956 203 V CB 1.660 33.529 31.823 0.077 0.000 1.023 203 V HN 0.742 nan 8.190 nan 0.000 0.435 204 A N 2.366 125.252 122.820 0.109 0.000 1.970 204 A HA 0.244 4.567 4.320 0.004 0.000 0.216 204 A C 1.252 179.014 177.584 0.297 0.000 1.170 204 A CA 0.561 52.681 52.037 0.137 0.000 0.645 204 A CB -0.180 18.860 19.000 0.068 0.000 0.816 204 A HN 0.842 nan 8.150 nan 0.000 0.447 205 R N 0.386 121.013 120.500 0.211 0.000 2.393 205 R HA 0.435 4.777 4.340 0.004 0.000 0.310 205 R C -2.891 173.422 176.300 0.020 0.000 0.968 205 R CA -2.111 54.064 56.100 0.126 0.000 0.867 205 R CB 0.714 31.038 30.300 0.041 0.000 1.124 205 R HN 0.098 nan 8.270 nan 0.000 0.450 206 P HA -0.006 nan 4.420 nan 0.000 0.269 206 P C -0.921 176.240 177.300 -0.230 0.000 1.209 206 P CA -0.057 62.793 63.100 -0.417 0.000 0.776 206 P CB 0.632 32.004 31.700 -0.547 0.000 0.876 207 E N 1.426 121.488 120.200 -0.230 0.000 2.423 207 E HA 0.329 4.681 4.350 0.004 0.000 0.280 207 E C -2.641 173.835 176.600 -0.207 0.000 1.030 207 E CA -1.939 54.354 56.400 -0.178 0.000 0.812 207 E CB 0.360 29.977 29.700 -0.139 0.000 1.313 207 E HN -0.053 nan 8.360 nan 0.000 0.456 208 P HA -0.227 nan 4.420 nan 0.000 0.217 208 P C 1.080 178.229 177.300 -0.251 0.000 1.151 208 P CA 2.330 65.322 63.100 -0.180 0.000 0.849 208 P CB -0.050 31.578 31.700 -0.119 0.000 0.787 209 A N -0.924 121.715 122.820 -0.302 0.000 2.209 209 A HA -0.036 4.286 4.320 0.004 0.000 0.212 209 A C 1.601 178.877 177.584 -0.513 0.000 1.158 209 A CA 1.655 53.360 52.037 -0.552 0.000 0.742 209 A CB -1.303 17.265 19.000 -0.721 0.000 0.790 209 A HN 0.351 nan 8.150 nan 0.000 0.472 210 T N -3.601 110.732 114.554 -0.368 0.000 3.266 210 T HA 0.483 4.835 4.350 0.004 0.000 0.278 210 T C 0.468 174.948 174.700 -0.368 0.000 1.010 210 T CA 0.224 62.158 62.100 -0.277 0.000 0.909 210 T CB 0.236 69.037 68.868 -0.112 0.000 1.122 210 T HN 0.385 nan 8.240 nan 0.000 0.536 211 G N 0.416 108.890 108.800 -0.543 0.000 2.416 211 G HA2 0.634 4.597 3.960 0.004 0.000 0.329 211 G HA3 0.634 4.597 3.960 0.004 0.000 0.329 211 G C -1.704 172.782 174.900 -0.690 0.000 1.173 211 G CA -0.845 43.999 45.100 -0.427 0.000 0.929 211 G HN 0.345 nan 8.290 nan 0.000 0.475 212 Y N -0.297 120.077 120.300 0.122 0.000 2.512 212 Y HA 0.514 5.066 4.550 0.003 0.000 0.348 212 Y C 0.487 176.522 175.900 0.225 0.000 0.990 212 Y CA -0.836 57.374 58.100 0.183 0.000 1.033 212 Y CB 2.594 41.225 38.460 0.286 0.000 1.259 212 Y HN 0.427 nan 8.280 nan 0.000 0.461 213 T N 4.214 118.960 114.554 0.320 0.000 2.767 213 T HA 0.461 4.813 4.350 0.004 0.000 0.288 213 T C -0.167 174.697 174.700 0.274 0.000 0.963 213 T CA -0.681 61.602 62.100 0.307 0.000 1.019 213 T CB 0.159 69.180 68.868 0.256 0.000 0.923 213 T HN 0.331 nan 8.240 nan 0.000 0.468 214 L N 3.289 124.658 121.223 0.243 0.000 2.367 214 L HA 0.405 4.747 4.340 0.004 0.000 0.275 214 L C 0.707 177.556 176.870 -0.036 0.000 1.129 214 L CA -0.190 54.596 54.840 -0.090 0.000 0.839 214 L CB 0.479 42.408 42.059 -0.216 0.000 1.133 214 L HN 0.666 nan 8.230 nan 0.000 0.453 215 E N 3.160 123.146 120.200 -0.356 0.000 2.235 215 E HA 0.355 4.707 4.350 0.004 0.000 0.252 215 E C -1.431 174.911 176.600 -0.429 0.000 0.886 215 E CA -0.603 55.613 56.400 -0.306 0.000 0.767 215 E CB 0.890 30.558 29.700 -0.053 0.000 1.205 215 E HN 0.271 nan 8.360 nan 0.000 0.421 216 F N 3.257 123.102 119.950 -0.175 0.000 2.410 216 F HA 0.463 4.992 4.527 0.003 0.000 0.348 216 F C 0.916 176.647 175.800 -0.115 0.000 1.106 216 F CA -0.203 57.740 58.000 -0.095 0.000 1.163 216 F CB 0.921 39.910 39.000 -0.018 0.000 1.129 216 F HN 0.296 nan 8.300 nan 0.000 0.516 221 V N 0.003 119.972 119.914 0.091 0.000 2.841 221 V HA 0.832 4.954 4.120 0.004 0.000 0.310 221 V C -1.419 174.578 176.094 -0.162 0.000 1.090 221 V CA -0.383 61.820 62.300 -0.160 0.000 0.930 221 V CB 1.861 33.484 31.823 -0.333 0.000 1.014 221 V HN 0.958 nan 8.190 nan 0.000 0.425 222 A N 4.927 127.569 122.820 -0.297 0.000 2.386 222 A HA 0.964 5.286 4.320 0.004 0.000 0.308 222 A C -1.526 175.865 177.584 -0.322 0.000 1.128 222 A CA -0.532 51.455 52.037 -0.083 0.000 0.789 222 A CB 1.501 20.540 19.000 0.066 0.000 1.325 222 A HN 0.762 nan 8.150 nan 0.000 0.437 223 F N 0.603 120.707 119.950 0.256 0.000 2.434 223 F HA 0.485 5.015 4.527 0.004 0.000 0.355 223 F C 0.523 176.419 175.800 0.160 0.000 1.115 223 F CA -0.272 57.806 58.000 0.130 0.000 1.010 223 F CB 1.624 40.527 39.000 -0.162 0.000 1.234 223 F HN 0.599 nan 8.300 nan 0.000 0.439 224 R N 3.258 123.854 120.500 0.160 0.000 2.254 224 R HA 0.222 4.564 4.340 0.004 0.000 0.318 224 R C -0.416 175.929 176.300 0.076 0.000 1.031 224 R CA -0.636 55.316 56.100 -0.247 0.000 0.905 224 R CB 0.614 30.649 30.300 -0.442 0.000 1.050 224 R HN 0.728 nan 8.270 nan 0.000 0.456 225 D N 2.857 123.295 120.400 0.063 0.000 2.433 225 D HA -0.057 4.585 4.640 0.004 0.000 0.255 225 D C 1.261 177.553 176.300 -0.013 0.000 1.226 225 D CA -0.662 53.387 54.000 0.081 0.000 1.015 225 D CB 0.509 41.431 40.800 0.203 0.000 1.091 225 D HN 0.670 nan 8.370 nan 0.000 0.527 226 C N -1.721 117.574 119.300 -0.008 0.000 2.449 226 C HA 0.103 4.565 4.460 0.004 0.000 0.283 226 C C 1.381 176.372 174.990 0.001 0.000 1.453 226 C CA -0.047 58.962 59.018 -0.014 0.000 1.779 226 C CB -1.326 26.395 27.740 -0.031 0.000 1.779 226 C HN 0.607 nan 8.230 nan 0.000 0.546 227 E N 0.605 120.801 120.200 -0.006 0.000 2.474 227 E HA 0.308 4.660 4.350 0.004 0.000 0.195 227 E C 1.578 178.154 176.600 -0.039 0.000 1.039 227 E CA 0.406 56.788 56.400 -0.030 0.000 0.881 227 E CB 0.147 29.807 29.700 -0.067 0.000 0.970 227 E HN 0.758 nan 8.360 nan 0.000 0.486 228 G N 2.277 111.039 108.800 -0.063 0.000 2.143 228 G HA2 -0.313 3.649 3.960 0.004 0.000 0.248 228 G HA3 -0.313 3.649 3.960 0.004 0.000 0.248 228 G C 0.069 174.891 174.900 -0.129 0.000 0.991 228 G CA 0.043 45.086 45.100 -0.095 0.000 0.689 228 G HN 0.142 nan 8.290 nan 0.000 0.522 229 R N -1.178 119.248 120.500 -0.124 0.000 2.598 229 R HA 0.662 5.004 4.340 0.004 0.000 0.279 229 R C -0.593 175.637 176.300 -0.117 0.000 0.984 229 R CA -0.749 55.322 56.100 -0.047 0.000 0.999 229 R CB 0.952 31.246 30.300 -0.010 0.000 1.114 229 R HN 0.211 nan 8.270 nan 0.000 0.493 230 Y N 0.897 121.270 120.300 0.121 0.000 2.387 230 Y HA 0.292 4.844 4.550 0.004 0.000 0.330 230 Y C 0.456 176.467 175.900 0.185 0.000 1.133 230 Y CA -0.815 57.388 58.100 0.172 0.000 1.152 230 Y CB 1.089 39.635 38.460 0.144 0.000 1.215 230 Y HN 0.212 nan 8.280 nan 0.000 0.466 231 L N 3.053 124.492 121.223 0.360 0.000 2.485 231 L HA 0.435 4.777 4.340 0.004 0.000 0.275 231 L C 0.137 177.230 176.870 0.373 0.000 1.207 231 L CA 0.004 54.991 54.840 0.245 0.000 0.855 231 L CB 0.230 42.282 42.059 -0.011 0.000 1.114 231 L HN 0.786 nan 8.230 nan 0.000 0.485 232 A N 4.524 127.511 122.820 0.279 0.000 2.594 232 A HA 0.776 5.098 4.320 0.004 0.000 0.295 232 A C -2.784 174.921 177.584 0.202 0.000 1.071 232 A CA -1.395 50.806 52.037 0.272 0.000 0.685 232 A CB 1.770 20.856 19.000 0.143 0.000 1.285 232 A HN 0.395 nan 8.150 nan 0.000 0.405 233 P HA 0.391 nan 4.420 nan 0.000 0.275 233 P C -0.504 176.831 177.300 0.059 0.000 1.227 233 P CA 0.031 63.195 63.100 0.106 0.000 0.781 233 P CB 1.324 33.065 31.700 0.068 0.000 0.906 234 S N 1.920 117.649 115.700 0.048 0.000 2.547 234 S HA 0.727 5.199 4.470 0.004 0.000 0.281 234 S C -0.266 174.350 174.600 0.026 0.000 1.118 234 S CA 0.316 58.537 58.200 0.035 0.000 0.947 234 S CB 0.395 63.619 63.200 0.040 0.000 1.053 234 S HN 0.889 nan 8.310 nan 0.000 0.482 235 G N 5.400 114.212 108.800 0.020 0.000 2.760 235 G HA2 -0.139 3.824 3.960 0.004 0.000 0.246 235 G HA3 -0.139 3.824 3.960 0.004 0.000 0.246 235 G C -2.255 172.655 174.900 0.017 0.000 1.359 235 G CA -0.244 44.866 45.100 0.017 0.000 0.861 235 G HN 0.591 nan 8.290 nan 0.000 0.541 236 P HA -0.041 nan 4.420 nan 0.000 0.216 236 P C 2.073 179.388 177.300 0.025 0.000 1.150 236 P CA 2.577 65.688 63.100 0.018 0.000 0.837 236 P CB -0.061 31.649 31.700 0.017 0.000 0.786 237 S N -2.149 113.568 115.700 0.028 0.000 2.575 237 S HA 0.271 4.743 4.470 0.004 0.000 0.215 237 S C 1.452 176.077 174.600 0.042 0.000 0.966 237 S CA 0.297 58.520 58.200 0.039 0.000 0.911 237 S CB -1.142 62.077 63.200 0.031 0.000 0.780 237 S HN 0.272 nan 8.310 nan 0.000 0.514 238 G N 1.854 110.675 108.800 0.034 0.000 2.295 238 G HA2 -0.244 3.718 3.960 0.004 0.000 0.287 238 G HA3 -0.244 3.718 3.960 0.004 0.000 0.287 238 G C 0.017 174.940 174.900 0.039 0.000 1.055 238 G CA 0.099 45.222 45.100 0.039 0.000 0.922 238 G HN 0.617 nan 8.290 nan 0.000 0.503 239 T N 0.337 114.906 114.554 0.024 0.000 2.765 239 T HA 0.125 4.477 4.350 0.004 0.000 0.275 239 T C 0.793 175.509 174.700 0.028 0.000 1.007 239 T CA 0.184 62.292 62.100 0.014 0.000 1.175 239 T CB 0.910 69.787 68.868 0.015 0.000 0.993 239 T HN 0.568 nan 8.240 nan 0.000 0.510 240 L N 5.730 126.957 121.223 0.006 0.000 2.361 240 L HA 0.411 4.754 4.340 0.004 0.000 0.278 240 L C 0.302 177.172 176.870 -0.001 0.000 1.113 240 L CA 0.586 55.423 54.840 -0.005 0.000 0.849 240 L CB -0.405 41.593 42.059 -0.102 0.000 1.155 240 L HN 0.786 nan 8.230 nan 0.000 0.452 241 K N 3.807 124.232 120.400 0.040 0.000 2.658 241 K HA 0.785 5.108 4.320 0.004 0.000 0.293 241 K C -1.444 175.220 176.600 0.107 0.000 1.026 241 K CA -0.873 55.461 56.287 0.078 0.000 0.871 241 K CB 0.596 33.144 32.500 0.079 0.000 1.524 241 K HN 0.433 nan 8.250 nan 0.000 0.400 242 A N 0.739 123.639 122.820 0.134 0.000 2.450 242 A HA 0.534 4.856 4.320 0.004 0.000 0.255 242 A C 0.495 178.129 177.584 0.084 0.000 1.096 242 A CA 0.590 52.700 52.037 0.121 0.000 0.778 242 A CB 0.114 19.151 19.000 0.063 0.000 1.031 242 A HN 0.804 nan 8.150 nan 0.000 0.494 243 G N 0.966 109.831 108.800 0.109 0.000 3.022 243 G HA2 0.604 4.566 3.960 0.004 0.000 0.157 243 G HA3 0.604 4.566 3.960 0.004 0.000 0.157 243 G C 0.462 175.407 174.900 0.075 0.000 1.468 243 G CA 0.305 45.456 45.100 0.085 0.000 1.058 243 G HN 1.089 nan 8.290 nan 0.000 0.581 249 G N 1.241 109.928 108.800 -0.188 0.000 3.222 249 G HA2 0.566 4.528 3.960 0.004 0.000 0.263 249 G HA3 0.566 4.528 3.960 0.004 0.000 0.263 249 G C 0.506 175.327 174.900 -0.131 0.000 1.312 249 G CA 0.176 45.198 45.100 -0.130 0.000 0.934 249 G HN 0.578 nan 8.290 nan 0.000 0.577 250 K N -0.436 119.898 120.400 -0.110 0.000 2.052 250 K HA -0.169 4.153 4.320 0.004 0.000 0.215 250 K C 1.792 178.290 176.600 -0.170 0.000 1.053 250 K CA 2.131 58.344 56.287 -0.124 0.000 0.934 250 K CB -0.083 32.358 32.500 -0.099 0.000 0.717 250 K HN 0.351 nan 8.250 nan 0.000 0.450 251 D N 0.473 120.788 120.400 -0.141 0.000 2.219 251 D HA -0.104 4.538 4.640 0.004 0.000 0.205 251 D C 1.312 177.498 176.300 -0.190 0.000 0.970 251 D CA 1.041 54.950 54.000 -0.153 0.000 0.851 251 D CB -0.027 40.728 40.800 -0.074 0.000 0.943 251 D HN 0.243 nan 8.370 nan 0.000 0.488 252 E N -0.237 119.882 120.200 -0.134 0.000 2.489 252 E HA 0.153 4.506 4.350 0.004 0.000 0.193 252 E C 0.229 176.781 176.600 -0.079 0.000 1.057 252 E CA 0.016 56.407 56.400 -0.015 0.000 0.866 252 E CB 0.240 29.922 29.700 -0.029 0.000 0.916 252 E HN 0.249 nan 8.360 nan 0.000 0.500 253 L N 0.925 121.952 121.223 -0.326 0.000 2.295 253 L HA 0.442 4.784 4.340 0.004 0.000 0.285 253 L C -0.549 176.001 176.870 -0.533 0.000 1.035 253 L CA -0.543 54.147 54.840 -0.251 0.000 0.806 253 L CB 0.662 42.625 42.059 -0.159 0.000 1.214 253 L HN -0.057 nan 8.230 nan 0.000 0.426 254 F N 0.970 120.961 119.950 0.069 0.000 2.593 254 F HA 0.705 5.234 4.527 0.004 0.000 0.320 254 F C 0.268 176.161 175.800 0.154 0.000 1.060 254 F CA -0.788 57.289 58.000 0.129 0.000 0.940 254 F CB 1.865 41.013 39.000 0.248 0.000 1.268 254 F HN 0.390 nan 8.300 nan 0.000 0.475 255 A N 2.433 125.486 122.820 0.389 0.000 2.305 255 A HA 0.790 5.112 4.320 0.004 0.000 0.322 255 A C -1.064 176.728 177.584 0.345 0.000 1.187 255 A CA -0.628 51.602 52.037 0.320 0.000 0.825 255 A CB 0.603 19.759 19.000 0.260 0.000 1.164 255 A HN 0.755 nan 8.150 nan 0.000 0.498 256 L N 2.315 123.717 121.223 0.299 0.000 2.275 256 L HA 0.435 4.777 4.340 0.004 0.000 0.288 256 L C 0.080 177.087 176.870 0.228 0.000 1.046 256 L CA -0.095 54.914 54.840 0.282 0.000 0.805 256 L CB 1.091 43.323 42.059 0.288 0.000 1.193 256 L HN 0.779 nan 8.230 nan 0.000 0.426 257 E N 1.796 122.135 120.200 0.231 0.000 2.277 257 E HA 0.288 4.640 4.350 0.004 0.000 0.266 257 E C -1.056 175.629 176.600 0.142 0.000 0.901 257 E CA -1.012 55.500 56.400 0.186 0.000 0.782 257 E CB 2.554 32.396 29.700 0.236 0.000 1.228 257 E HN 0.356 nan 8.360 nan 0.000 0.424 258 Q N 1.107 120.963 119.800 0.094 0.000 2.395 258 Q HA 0.061 4.403 4.340 0.004 0.000 0.271 258 Q C -0.791 175.222 176.000 0.023 0.000 1.026 258 Q CA 0.255 56.084 55.803 0.043 0.000 0.900 258 Q CB 0.983 29.728 28.738 0.011 0.000 1.266 258 Q HN 0.357 nan 8.270 nan 0.000 0.430 259 S N 3.859 119.553 115.700 -0.010 0.000 2.461 259 S HA 0.404 4.876 4.470 0.004 0.000 0.322 259 S C -0.606 173.956 174.600 -0.064 0.000 1.063 259 S CA -0.886 57.297 58.200 -0.028 0.000 1.120 259 S CB -0.370 62.831 63.200 0.001 0.000 0.968 259 S HN 0.725 nan 8.310 nan 0.000 0.467 260 C N 3.963 123.215 119.300 -0.079 0.000 2.595 260 C HA 0.672 5.134 4.460 0.004 0.000 0.384 260 C C 1.386 176.353 174.990 -0.038 0.000 1.289 260 C CA -0.726 58.249 59.018 -0.072 0.000 2.372 260 C CB -0.244 27.445 27.740 -0.086 0.000 2.593 260 C HN 0.987 nan 8.230 nan 0.000 0.639 261 A N 2.286 125.135 122.820 0.048 0.000 2.548 261 A HA 0.262 4.584 4.320 0.004 0.000 0.247 261 A C -0.017 177.438 177.584 -0.214 0.000 1.067 261 A CA 0.468 52.455 52.037 -0.084 0.000 0.757 261 A CB -0.014 18.761 19.000 -0.375 0.000 0.996 261 A HN 0.892 nan 8.150 nan 0.000 0.504 262 Q N 0.558 120.214 119.800 -0.240 0.000 2.337 262 Q HA 0.588 4.930 4.340 0.004 0.000 0.266 262 Q C -0.566 175.322 176.000 -0.187 0.000 1.023 262 Q CA -0.779 54.847 55.803 -0.295 0.000 0.829 262 Q CB 2.334 30.776 28.738 -0.493 0.000 1.306 262 Q HN 0.819 nan 8.270 nan 0.000 0.449 263 V N -1.048 118.808 119.914 -0.096 0.000 3.040 263 V HA 0.763 4.885 4.120 0.004 0.000 0.312 263 V C -0.698 175.427 176.094 0.052 0.000 1.115 263 V CA -0.846 61.449 62.300 -0.010 0.000 0.998 263 V CB 1.937 33.795 31.823 0.058 0.000 1.042 263 V HN 0.487 nan 8.190 nan 0.000 0.433 264 V N 2.969 122.907 119.914 0.041 0.000 2.630 264 V HA 0.611 4.733 4.120 0.004 0.000 0.305 264 V C -0.379 175.809 176.094 0.157 0.000 1.046 264 V CA -0.528 61.832 62.300 0.100 0.000 0.934 264 V CB 1.600 33.427 31.823 0.008 0.000 1.003 264 V HN 0.801 nan 8.190 nan 0.000 0.451 265 L N 3.961 125.332 121.223 0.248 0.000 2.376 265 L HA 0.563 4.905 4.340 0.004 0.000 0.275 265 L C -0.411 176.641 176.870 0.303 0.000 0.987 265 L CA -0.181 54.808 54.840 0.248 0.000 0.828 265 L CB 1.784 43.928 42.059 0.143 0.000 1.249 265 L HN 0.643 nan 8.230 nan 0.000 0.409 266 Q N 2.669 122.643 119.800 0.290 0.000 2.325 266 Q HA 0.738 5.080 4.340 0.004 0.000 0.262 266 Q C -0.591 175.519 176.000 0.183 0.000 0.968 266 Q CA -0.493 55.438 55.803 0.212 0.000 0.877 266 Q CB 1.985 30.809 28.738 0.144 0.000 1.253 266 Q HN 0.766 nan 8.270 nan 0.000 0.448 267 A N 2.692 125.560 122.820 0.079 0.000 2.250 267 A HA 0.617 4.939 4.320 0.004 0.000 0.283 267 A C 0.822 178.258 177.584 -0.247 0.000 1.206 267 A CA 0.299 52.174 52.037 -0.270 0.000 0.840 267 A CB 0.090 18.985 19.000 -0.175 0.000 1.220 267 A HN 0.981 nan 8.150 nan 0.000 0.505 268 A N -0.047 122.564 122.820 -0.349 0.000 2.172 268 A HA -0.093 4.229 4.320 0.004 0.000 0.216 268 A C 1.387 178.903 177.584 -0.113 0.000 1.154 268 A CA 1.587 53.500 52.037 -0.206 0.000 0.701 268 A CB -0.846 18.026 19.000 -0.214 0.000 0.789 268 A HN 0.908 nan 8.150 nan 0.000 0.465 269 N N -0.491 118.153 118.700 -0.094 0.000 2.461 269 N HA -0.053 4.689 4.740 0.004 0.000 0.188 269 N C 0.100 175.593 175.510 -0.028 0.000 1.134 269 N CA 0.821 53.841 53.050 -0.050 0.000 0.878 269 N CB -0.437 38.028 38.487 -0.037 0.000 0.972 269 N HN 0.580 nan 8.380 nan 0.000 0.456 270 E N -1.266 118.918 120.200 -0.027 0.000 3.413 270 E HA -0.210 4.142 4.350 0.004 0.000 0.300 270 E C -0.676 175.935 176.600 0.018 0.000 0.891 270 E CA 0.461 56.861 56.400 0.000 0.000 1.050 270 E CB -0.891 28.809 29.700 0.001 0.000 1.534 270 E HN 0.557 nan 8.360 nan 0.000 0.436 271 R N 0.351 120.863 120.500 0.021 0.000 2.787 271 R HA 0.415 4.757 4.340 0.004 0.000 0.271 271 R C -0.046 176.298 176.300 0.073 0.000 0.993 271 R CA -0.937 55.186 56.100 0.039 0.000 0.993 271 R CB 0.875 31.192 30.300 0.028 0.000 1.155 271 R HN -0.070 nan 8.270 nan 0.000 0.486 272 N N 0.480 119.231 118.700 0.085 0.000 2.518 272 N HA 0.147 4.889 4.740 0.004 0.000 0.283 272 N C -0.396 175.209 175.510 0.157 0.000 1.119 272 N CA -0.367 52.762 53.050 0.132 0.000 0.983 272 N CB 1.384 39.936 38.487 0.109 0.000 1.139 272 N HN 0.195 nan 8.380 nan 0.000 0.465 273 V N 1.103 121.158 119.914 0.234 0.000 2.585 273 V HA 0.153 4.275 4.120 0.004 0.000 0.296 273 V C 0.758 177.055 176.094 0.339 0.000 1.035 273 V CA 0.372 62.809 62.300 0.228 0.000 1.084 273 V CB 0.791 32.740 31.823 0.210 0.000 0.953 273 V HN 0.666 nan 8.190 nan 0.000 0.483 274 S N 2.574 118.408 115.700 0.223 0.000 2.549 274 S HA 0.467 4.940 4.470 0.004 0.000 0.280 274 S C 0.294 175.006 174.600 0.187 0.000 1.109 274 S CA 0.004 58.333 58.200 0.215 0.000 0.905 274 S CB 2.168 65.427 63.200 0.099 0.000 1.081 274 S HN 0.847 nan 8.310 nan 0.000 0.477 275 T N 2.098 116.777 114.554 0.208 0.000 3.085 275 T HA 0.275 4.628 4.350 0.004 0.000 0.264 275 T C 0.774 175.532 174.700 0.096 0.000 1.019 275 T CA -0.151 62.045 62.100 0.159 0.000 0.910 275 T CB -0.277 68.749 68.868 0.263 0.000 1.059 275 T HN 0.629 nan 8.240 nan 0.000 0.542 279 M N -0.396 119.202 119.600 -0.004 0.000 2.102 279 M HA 0.229 4.711 4.480 0.004 0.000 0.199 279 M C 0.337 176.618 176.300 -0.032 0.000 1.558 279 M CA 0.136 55.428 55.300 -0.013 0.000 0.982 279 M CB -0.254 32.339 32.600 -0.013 0.000 1.521 279 M HN 0.285 nan 8.290 nan 0.000 0.571 280 D N 1.945 122.326 120.400 -0.031 0.000 2.414 280 D HA 0.319 4.961 4.640 0.004 0.000 0.242 280 D C -1.167 175.086 176.300 -0.079 0.000 1.129 280 D CA 0.259 54.228 54.000 -0.052 0.000 0.885 280 D CB 0.943 41.723 40.800 -0.033 0.000 1.198 280 D HN -0.037 nan 8.370 nan 0.000 0.437 281 L N 3.189 124.325 121.223 -0.144 0.000 2.404 281 L HA 0.530 4.873 4.340 0.004 0.000 0.272 281 L C -1.285 175.465 176.870 -0.200 0.000 0.980 281 L CA -0.253 54.445 54.840 -0.238 0.000 0.836 281 L CB 1.378 43.135 42.059 -0.504 0.000 1.238 281 L HN 0.429 nan 8.230 nan 0.000 0.408 282 S N 3.350 118.979 115.700 -0.119 0.000 2.546 282 S HA 0.818 5.290 4.470 0.004 0.000 0.272 282 S C -0.738 173.854 174.600 -0.014 0.000 1.140 282 S CA -0.186 57.974 58.200 -0.066 0.000 0.920 282 S CB 1.551 64.728 63.200 -0.037 0.000 1.083 282 S HN 0.858 nan 8.310 nan 0.000 0.476 283 A N 4.120 126.943 122.820 0.006 0.000 2.915 283 A HA 0.407 4.729 4.320 0.004 0.000 0.292 283 A C 0.603 178.204 177.584 0.028 0.000 1.632 283 A CA -0.276 51.788 52.037 0.045 0.000 1.337 283 A CB -0.964 18.071 19.000 0.058 0.000 1.111 283 A HN 0.857 nan 8.150 nan 0.000 0.569 284 N N 0.638 119.357 118.700 0.032 0.000 2.301 284 N HA 0.053 4.796 4.740 0.004 0.000 0.247 284 N C -0.745 174.780 175.510 0.024 0.000 1.347 284 N CA -0.209 52.854 53.050 0.021 0.000 0.844 284 N CB 0.330 38.823 38.487 0.010 0.000 1.332 284 N HN 0.389 nan 8.380 nan 0.000 0.494 285 Q N 0.064 119.885 119.800 0.036 0.000 2.413 285 Q HA 0.362 4.705 4.340 0.004 0.000 0.276 285 Q C -0.567 175.452 176.000 0.031 0.000 1.099 285 Q CA -0.368 55.453 55.803 0.030 0.000 0.814 285 Q CB 2.140 30.897 28.738 0.031 0.000 1.379 285 Q HN 0.107 nan 8.270 nan 0.000 0.436 286 D N 0.279 120.692 120.400 0.021 0.000 2.369 286 D HA 0.094 4.736 4.640 0.004 0.000 0.211 286 D C -0.164 176.147 176.300 0.017 0.000 1.077 286 D CA 0.344 54.356 54.000 0.021 0.000 0.842 286 D CB 1.184 41.993 40.800 0.015 0.000 0.947 286 D HN 0.416 nan 8.370 nan 0.000 0.509 287 E N 0.755 120.963 120.200 0.013 0.000 2.250 287 E HA 0.287 4.640 4.350 0.004 0.000 0.265 287 E C -0.263 176.337 176.600 -0.001 0.000 1.033 287 E CA -0.399 56.003 56.400 0.003 0.000 0.888 287 E CB 1.419 31.116 29.700 -0.005 0.000 1.151 287 E HN -0.084 nan 8.360 nan 0.000 0.412 288 E N 1.496 121.689 120.200 -0.013 0.000 3.167 288 E HA 0.124 4.476 4.350 0.004 0.000 0.212 288 E C -0.632 175.944 176.600 -0.039 0.000 1.143 288 E CA -0.206 56.178 56.400 -0.026 0.000 1.002 288 E CB 0.928 30.612 29.700 -0.027 0.000 1.315 288 E HN 0.464 nan 8.360 nan 0.000 0.422 289 T N -2.505 112.017 114.554 -0.053 0.000 2.892 289 T HA 0.167 4.519 4.350 0.004 0.000 0.280 289 T C 0.935 175.576 174.700 -0.097 0.000 1.004 289 T CA -0.621 61.437 62.100 -0.069 0.000 0.950 289 T CB 1.040 69.860 68.868 -0.080 0.000 1.309 289 T HN -0.129 nan 8.240 nan 0.000 0.592 290 D N 0.213 120.536 120.400 -0.128 0.000 2.221 290 D HA -0.088 4.554 4.640 0.004 0.000 0.204 290 D C 2.099 178.198 176.300 -0.334 0.000 0.982 290 D CA 0.999 54.908 54.000 -0.152 0.000 0.857 290 D CB -0.076 40.508 40.800 -0.360 0.000 0.934 290 D HN 0.479 nan 8.370 nan 0.000 0.475 291 Q N 0.061 119.659 119.800 -0.337 0.000 2.436 291 Q HA -0.053 4.289 4.340 0.004 0.000 0.209 291 Q C 0.834 176.716 176.000 -0.197 0.000 0.965 291 Q CA 0.704 56.366 55.803 -0.234 0.000 0.910 291 Q CB 0.144 28.811 28.738 -0.118 0.000 0.980 291 Q HN 0.329 nan 8.270 nan 0.000 0.491 292 E N -0.138 119.925 120.200 -0.227 0.000 2.501 292 E HA 0.106 4.458 4.350 0.004 0.000 0.201 292 E C -0.510 175.804 176.600 -0.477 0.000 1.016 292 E CA 0.101 56.371 56.400 -0.216 0.000 0.920 292 E CB 0.955 30.635 29.700 -0.033 0.000 1.023 292 E HN -0.031 nan 8.360 nan 0.000 0.474 293 T N 0.711 114.911 114.554 -0.591 0.000 2.779 293 T HA 0.538 4.891 4.350 0.004 0.000 0.280 293 T C -0.772 173.635 174.700 -0.487 0.000 0.987 293 T CA -0.464 61.400 62.100 -0.392 0.000 0.966 293 T CB 0.423 69.223 68.868 -0.113 0.000 0.933 293 T HN -0.118 nan 8.240 nan 0.000 0.442 294 F N 1.440 121.491 119.950 0.168 0.000 2.563 294 F HA 0.496 5.025 4.527 0.003 0.000 0.316 294 F C 0.346 176.148 175.800 0.004 0.000 1.076 294 F CA -1.209 56.924 58.000 0.223 0.000 0.921 294 F CB 1.977 41.089 39.000 0.187 0.000 1.209 294 F HN 0.359 nan 8.300 nan 0.000 0.462 295 Q N 2.960 122.881 119.800 0.203 0.000 2.274 295 Q HA 0.501 4.843 4.340 0.004 0.000 0.256 295 Q C -1.272 174.714 176.000 -0.022 0.000 0.927 295 Q CA -0.496 55.266 55.803 -0.068 0.000 0.939 295 Q CB 0.931 29.604 28.738 -0.108 0.000 1.201 295 Q HN 0.670 nan 8.270 nan 0.000 0.426 296 L N 4.178 125.327 121.223 -0.123 0.000 2.319 296 L HA 0.308 4.650 4.340 0.004 0.000 0.280 296 L C -0.211 176.567 176.870 -0.153 0.000 1.099 296 L CA 0.176 54.874 54.840 -0.236 0.000 0.828 296 L CB 0.654 42.571 42.059 -0.237 0.000 1.150 296 L HN 0.680 nan 8.230 nan 0.000 0.442 297 E N 4.431 124.530 120.200 -0.169 0.000 2.244 297 E HA 0.427 4.779 4.350 0.004 0.000 0.260 297 E C -1.046 175.521 176.600 -0.054 0.000 0.884 297 E CA -0.740 55.624 56.400 -0.061 0.000 0.777 297 E CB 2.577 32.295 29.700 0.030 0.000 1.197 297 E HN 0.329 nan 8.360 nan 0.000 0.416 298 I N 2.138 122.686 120.570 -0.037 0.000 2.353 298 I HA 0.155 4.327 4.170 0.004 0.000 0.293 298 I C 0.301 176.395 176.117 -0.038 0.000 0.992 298 I CA -0.722 60.567 61.300 -0.017 0.000 1.268 298 I CB 0.966 38.956 38.000 -0.017 0.000 1.387 298 I HN 0.551 nan 8.210 nan 0.000 0.478 299 D N 4.773 125.160 120.400 -0.021 0.000 2.390 299 D HA 0.061 4.704 4.640 0.004 0.000 0.249 299 D C 1.326 177.519 176.300 -0.178 0.000 1.144 299 D CA 0.005 53.919 54.000 -0.143 0.000 0.880 299 D CB 1.167 41.684 40.800 -0.471 0.000 1.182 299 D HN 0.449 nan 8.370 nan 0.000 0.451 300 R N 2.595 122.989 120.500 -0.177 0.000 2.083 300 R HA -0.148 4.194 4.340 0.004 0.000 0.237 300 R C 0.438 176.666 176.300 -0.120 0.000 1.137 300 R CA 1.604 57.601 56.100 -0.172 0.000 0.951 300 R CB 0.083 30.312 30.300 -0.118 0.000 0.851 300 R HN 0.559 nan 8.270 nan 0.000 0.434 301 D N -1.273 119.051 120.400 -0.128 0.000 2.271 301 D HA -0.041 4.601 4.640 0.004 0.000 0.206 301 D C 1.600 177.834 176.300 -0.110 0.000 0.967 301 D CA 1.537 55.477 54.000 -0.100 0.000 0.867 301 D CB 0.428 41.171 40.800 -0.095 0.000 0.960 301 D HN 0.446 nan 8.370 nan 0.000 0.509 302 T N -2.569 111.889 114.554 -0.160 0.000 2.990 302 T HA 0.077 4.429 4.350 0.004 0.000 0.250 302 T C 0.908 175.547 174.700 -0.102 0.000 1.041 302 T CA -0.122 61.890 62.100 -0.146 0.000 1.010 302 T CB 0.607 69.343 68.868 -0.219 0.000 1.003 302 T HN -0.260 nan 8.240 nan 0.000 0.499 303 K N 0.577 120.915 120.400 -0.103 0.000 3.349 303 K HA -0.129 4.193 4.320 0.004 0.000 0.310 303 K C -0.120 176.473 176.600 -0.011 0.000 1.267 303 K CA 0.800 57.062 56.287 -0.043 0.000 0.920 303 K CB -2.094 30.411 32.500 0.008 0.000 1.240 303 K HN 0.594 nan 8.250 nan 0.000 0.453 304 K N 0.346 120.709 120.400 -0.063 0.000 2.138 304 K HA 0.293 4.615 4.320 0.004 0.000 0.251 304 K C 0.877 177.550 176.600 0.121 0.000 1.015 304 K CA 0.144 56.443 56.287 0.019 0.000 0.917 304 K CB 0.704 33.189 32.500 -0.025 0.000 1.021 304 K HN 0.426 nan 8.250 nan 0.000 0.485 305 C N -0.628 118.759 119.300 0.146 0.000 2.435 305 C HA 0.888 5.351 4.460 0.004 0.000 0.333 305 C C -0.080 174.872 174.990 -0.062 0.000 1.202 305 C CA -0.706 58.297 59.018 -0.024 0.000 1.830 305 C CB 0.506 28.103 27.740 -0.239 0.000 2.326 305 C HN 0.773 nan 8.230 nan 0.000 0.507 306 A N 2.103 124.743 122.820 -0.300 0.000 2.430 306 A HA 0.931 5.253 4.320 0.004 0.000 0.300 306 A C -1.341 175.926 177.584 -0.529 0.000 1.124 306 A CA -0.538 51.309 52.037 -0.317 0.000 0.766 306 A CB 0.938 19.652 19.000 -0.478 0.000 1.328 306 A HN 0.869 nan 8.150 nan 0.000 0.424 307 F N 0.688 120.581 119.950 -0.096 0.000 2.496 307 F HA 0.505 5.034 4.527 0.003 0.000 0.341 307 F C 0.498 176.288 175.800 -0.016 0.000 1.134 307 F CA -0.268 57.533 58.000 -0.333 0.000 0.968 307 F CB 1.796 39.965 39.000 -1.385 0.000 1.205 307 F HN 0.628 nan 8.300 nan 0.000 0.436 308 R N 1.746 122.363 120.500 0.195 0.000 2.349 308 R HA 0.513 4.855 4.340 0.004 0.000 0.299 308 R C 0.083 176.618 176.300 0.391 0.000 1.027 308 R CA -0.268 55.806 56.100 -0.043 0.000 0.958 308 R CB 1.199 31.431 30.300 -0.113 0.000 1.047 308 R HN 0.782 nan 8.270 nan 0.000 0.468 309 T N -0.228 114.472 114.554 0.242 0.000 2.912 309 T HA 0.106 4.458 4.350 0.004 0.000 0.280 309 T C 1.267 175.812 174.700 -0.258 0.000 0.989 309 T CA -0.311 61.981 62.100 0.321 0.000 0.995 309 T CB 0.990 70.009 68.868 0.252 0.000 1.077 309 T HN 0.858 nan 8.240 nan 0.000 0.531 310 H N -1.157 117.501 119.070 -0.687 0.000 2.524 310 H HA 0.065 4.624 4.556 0.004 0.000 0.282 310 H C 1.767 176.624 175.328 -0.785 0.000 1.016 310 H CA 1.292 56.405 56.048 -1.558 0.000 1.270 310 H CB -0.606 28.266 29.762 -1.484 0.000 1.394 310 H HN 0.709 nan 8.280 nan 0.000 0.568 311 T N -3.812 110.075 114.554 -1.112 0.000 3.113 311 T HA 0.248 4.600 4.350 0.004 0.000 0.256 311 T C 1.815 176.279 174.700 -0.394 0.000 1.131 311 T CA 0.341 62.017 62.100 -0.708 0.000 1.074 311 T CB -0.159 68.374 68.868 -0.558 0.000 0.944 311 T HN 0.765 nan 8.240 nan 0.000 0.516 312 G N 0.986 109.564 108.800 -0.371 0.000 2.159 312 G HA2 -0.176 3.786 3.960 0.004 0.000 0.227 312 G HA3 -0.176 3.786 3.960 0.004 0.000 0.227 312 G C 0.059 174.809 174.900 -0.250 0.000 0.986 312 G CA -0.128 44.817 45.100 -0.259 0.000 0.651 312 G HN 0.565 nan 8.290 nan 0.000 0.523 313 K N -0.529 119.741 120.400 -0.216 0.000 2.109 313 K HA 0.681 5.003 4.320 0.004 0.000 0.243 313 K C -0.562 175.913 176.600 -0.209 0.000 1.006 313 K CA -0.432 55.792 56.287 -0.104 0.000 0.917 313 K CB 0.870 33.363 32.500 -0.011 0.000 1.081 313 K HN 0.172 nan 8.250 nan 0.000 0.468 314 Y N -0.774 119.617 120.300 0.152 0.000 2.468 314 Y HA 0.218 4.770 4.550 0.003 0.000 0.342 314 Y C -0.164 175.936 175.900 0.334 0.000 1.021 314 Y CA -0.770 57.463 58.100 0.222 0.000 1.079 314 Y CB 0.975 39.495 38.460 0.100 0.000 1.226 314 Y HN 0.421 nan 8.280 nan 0.000 0.460 315 W N 1.439 122.894 121.300 0.259 0.000 2.193 315 W HA 0.371 5.033 4.660 0.003 0.000 0.338 315 W C 0.440 177.136 176.519 0.295 0.000 1.310 315 W CA -0.251 57.207 57.345 0.187 0.000 1.243 315 W CB 0.410 29.926 29.460 0.093 0.000 1.165 315 W HN 0.267 nan 8.180 nan 0.000 0.566 316 T N 3.666 118.468 114.554 0.414 0.000 2.956 316 T HA 0.459 4.811 4.350 0.004 0.000 0.312 316 T C -1.508 173.313 174.700 0.202 0.000 1.151 316 T CA -0.903 61.353 62.100 0.260 0.000 1.024 316 T CB 0.731 69.685 68.868 0.142 0.000 1.140 316 T HN 0.248 nan 8.240 nan 0.000 0.473 317 L N 5.248 126.539 121.223 0.113 0.000 2.319 317 L HA 0.636 4.978 4.340 0.004 0.000 0.280 317 L C 0.742 177.634 176.870 0.036 0.000 1.099 317 L CA 0.222 55.107 54.840 0.075 0.000 0.828 317 L CB 0.903 42.967 42.059 0.008 0.000 1.150 317 L HN 0.867 nan 8.230 nan 0.000 0.442 318 T N 1.796 116.369 114.554 0.033 0.000 2.862 318 T HA 0.580 4.932 4.350 0.004 0.000 0.276 318 T C 1.200 175.907 174.700 0.011 0.000 0.974 318 T CA -0.236 61.874 62.100 0.017 0.000 0.966 318 T CB 1.259 70.134 68.868 0.012 0.000 1.072 318 T HN 0.731 nan 8.240 nan 0.000 0.538 319 A N 0.596 123.420 122.820 0.007 0.000 2.070 319 A HA 0.006 4.328 4.320 0.004 0.000 0.220 319 A C 2.354 179.941 177.584 0.006 0.000 1.159 319 A CA 1.888 53.928 52.037 0.004 0.000 0.656 319 A CB -1.525 17.476 19.000 0.002 0.000 0.800 319 A HN 1.098 nan 8.150 nan 0.000 0.453 320 T N -4.958 109.600 114.554 0.007 0.000 3.129 320 T HA 0.399 4.751 4.350 0.004 0.000 0.251 320 T C 1.382 176.090 174.700 0.014 0.000 1.117 320 T CA 1.067 63.172 62.100 0.008 0.000 1.034 320 T CB 0.091 68.962 68.868 0.006 0.000 0.968 320 T HN 1.651 nan 8.240 nan 0.000 0.526 321 G N 0.431 109.242 108.800 0.018 0.000 2.176 321 G HA2 -0.081 3.881 3.960 0.004 0.000 0.253 321 G HA3 -0.081 3.881 3.960 0.004 0.000 0.253 321 G C 0.423 175.345 174.900 0.036 0.000 0.979 321 G CA -0.214 44.903 45.100 0.029 0.000 0.641 321 G HN 1.040 nan 8.290 nan 0.000 0.530 322 G N -0.814 108.000 108.800 0.022 0.000 2.476 322 G HA2 0.594 4.556 3.960 0.004 0.000 0.269 322 G HA3 0.594 4.556 3.960 0.004 0.000 0.269 322 G C -0.133 174.775 174.900 0.013 0.000 1.195 322 G CA 0.153 45.259 45.100 0.009 0.000 0.843 322 G HN 0.930 nan 8.290 nan 0.000 0.545 323 V N 1.954 121.856 119.914 -0.019 0.000 2.370 323 V HA 0.415 4.537 4.120 0.004 0.000 0.283 323 V C 0.068 176.070 176.094 -0.153 0.000 1.023 323 V CA -0.316 61.962 62.300 -0.036 0.000 0.857 323 V CB 0.853 32.638 31.823 -0.065 0.000 0.985 323 V HN 0.850 nan 8.190 nan 0.000 0.443 324 Q N 2.040 121.776 119.800 -0.106 0.000 2.495 324 Q HA 0.491 4.833 4.340 0.004 0.000 0.287 324 Q C -0.349 175.587 176.000 -0.106 0.000 1.078 324 Q CA -0.740 54.980 55.803 -0.137 0.000 0.793 324 Q CB 2.399 31.100 28.738 -0.062 0.000 1.459 324 Q HN 0.740 nan 8.270 nan 0.000 0.422 325 S N -1.183 114.456 115.700 -0.102 0.000 2.738 325 S HA 0.103 4.576 4.470 0.004 0.000 0.227 325 S C 0.531 175.155 174.600 0.040 0.000 1.311 325 S CA -0.256 57.943 58.200 -0.001 0.000 1.249 325 S CB -0.472 62.733 63.200 0.009 0.000 1.030 325 S HN 0.719 nan 8.310 nan 0.000 0.512 326 T N -2.169 112.414 114.554 0.048 0.000 3.022 326 T HA 0.462 4.814 4.350 0.004 0.000 0.250 326 T C 0.756 175.496 174.700 0.066 0.000 1.060 326 T CA 0.181 62.305 62.100 0.041 0.000 1.013 326 T CB 0.015 68.897 68.868 0.023 0.000 0.982 326 T HN 0.622 nan 8.240 nan 0.000 0.508 327 A N 1.241 124.130 122.820 0.115 0.000 2.404 327 A HA 0.613 4.935 4.320 0.004 0.000 0.273 327 A C 1.496 179.187 177.584 0.179 0.000 1.144 327 A CA -0.307 51.814 52.037 0.139 0.000 0.806 327 A CB 0.514 19.614 19.000 0.166 0.000 1.080 327 A HN 0.234 nan 8.150 nan 0.000 0.509 328 S N 1.398 117.175 115.700 0.128 0.000 2.436 328 S HA 0.093 4.565 4.470 0.004 0.000 0.228 328 S C 0.950 175.671 174.600 0.201 0.000 1.014 328 S CA 1.260 59.535 58.200 0.124 0.000 0.950 328 S CB -0.177 63.064 63.200 0.068 0.000 0.784 328 S HN 0.938 nan 8.310 nan 0.000 0.504 329 S N -0.257 115.549 115.700 0.176 0.000 2.579 329 S HA 0.470 4.942 4.470 0.004 0.000 0.272 329 S C -1.698 172.861 174.600 -0.068 0.000 1.141 329 S CA -0.845 57.416 58.200 0.101 0.000 0.843 329 S CB 1.070 64.298 63.200 0.047 0.000 1.122 329 S HN 0.289 nan 8.310 nan 0.000 0.468 330 K N 2.262 122.474 120.400 -0.313 0.000 2.401 330 K HA 0.298 4.620 4.320 0.004 0.000 0.278 330 K C -0.088 176.426 176.600 -0.142 0.000 1.018 330 K CA 0.031 56.062 56.287 -0.428 0.000 0.981 330 K CB 0.186 32.316 32.500 -0.617 0.000 0.933 330 K HN 0.675 nan 8.250 nan 0.000 0.477 331 N N 0.149 118.787 118.700 -0.105 0.000 3.278 331 N HA 0.335 5.077 4.740 0.004 0.000 0.307 331 N C 0.125 175.675 175.510 0.067 0.000 1.551 331 N CA -0.618 52.434 53.050 0.004 0.000 0.794 331 N CB 0.431 38.913 38.487 -0.010 0.000 1.770 331 N HN 0.256 nan 8.380 nan 0.000 0.612 332 A N -0.243 122.614 122.820 0.062 0.000 1.978 332 A HA -0.126 4.197 4.320 0.004 0.000 0.220 332 A C 1.795 179.380 177.584 0.001 0.000 1.170 332 A CA 2.110 54.192 52.037 0.074 0.000 0.636 332 A CB -1.397 17.601 19.000 -0.004 0.000 0.810 332 A HN 0.819 nan 8.150 nan 0.000 0.448 333 S N -1.958 113.709 115.700 -0.055 0.000 2.607 333 S HA -0.047 4.425 4.470 0.004 0.000 0.224 333 S C 1.237 175.712 174.600 -0.208 0.000 0.969 333 S CA 0.858 58.984 58.200 -0.123 0.000 0.927 333 S CB -0.927 62.234 63.200 -0.064 0.000 0.772 333 S HN 0.512 nan 8.310 nan 0.000 0.533 334 C N 0.698 119.874 119.300 -0.208 0.000 2.791 334 C HA 0.469 4.931 4.460 0.004 0.000 0.270 334 C C -0.155 174.572 174.990 -0.439 0.000 1.257 334 C CA -0.805 58.068 59.018 -0.241 0.000 1.699 334 C CB -1.847 25.685 27.740 -0.347 0.000 1.904 334 C HN 0.550 nan 8.230 nan 0.000 0.603 335 Y N -0.445 119.618 120.300 -0.395 0.000 2.409 335 Y HA 0.633 5.185 4.550 0.003 0.000 0.339 335 Y C -0.201 175.367 175.900 -0.552 0.000 1.033 335 Y CA -0.842 57.082 58.100 -0.293 0.000 1.094 335 Y CB 0.805 39.147 38.460 -0.197 0.000 1.210 335 Y HN 0.046 nan 8.280 nan 0.000 0.456 336 F N 1.367 121.404 119.950 0.146 0.000 2.578 336 F HA 0.336 4.865 4.527 0.004 0.000 0.311 336 F C -0.493 175.328 175.800 0.035 0.000 1.094 336 F CA -1.306 56.745 58.000 0.085 0.000 0.923 336 F CB 1.503 40.587 39.000 0.138 0.000 1.230 336 F HN 0.368 nan 8.300 nan 0.000 0.450 337 D N 3.314 123.807 120.400 0.155 0.000 2.304 337 D HA 0.352 4.994 4.640 0.004 0.000 0.250 337 D C -0.182 176.154 176.300 0.061 0.000 1.107 337 D CA 0.271 54.316 54.000 0.076 0.000 0.885 337 D CB 1.778 42.594 40.800 0.026 0.000 1.192 337 D HN 0.315 nan 8.370 nan 0.000 0.436 338 I N 1.725 122.260 120.570 -0.058 0.000 2.377 338 I HA 0.127 4.299 4.170 0.004 0.000 0.293 338 I C 0.487 176.396 176.117 -0.345 0.000 0.987 338 I CA -0.586 60.556 61.300 -0.263 0.000 1.185 338 I CB 1.300 38.937 38.000 -0.604 0.000 1.341 338 I HN 0.057 nan 8.210 nan 0.000 0.455 339 E N 5.337 125.411 120.200 -0.210 0.000 2.174 339 E HA 0.198 4.550 4.350 0.004 0.000 0.282 339 E C -1.536 174.957 176.600 -0.178 0.000 0.992 339 E CA -0.514 55.813 56.400 -0.121 0.000 0.803 339 E CB 1.152 30.893 29.700 0.069 0.000 1.090 339 E HN 0.411 nan 8.360 nan 0.000 0.396 340 W N 3.358 124.745 121.300 0.146 0.000 2.318 340 W HA 0.236 4.898 4.660 0.003 0.000 0.362 340 W C 0.481 177.037 176.519 0.061 0.000 0.978 340 W CA -0.636 56.788 57.345 0.133 0.000 1.509 340 W CB 0.442 29.993 29.460 0.152 0.000 1.437 340 W HN 0.230 nan 8.180 nan 0.000 0.361 341 R N 3.412 124.030 120.500 0.196 0.000 4.048 341 R HA 0.046 4.388 4.340 0.004 0.000 0.290 341 R C -0.056 176.227 176.300 -0.029 0.000 1.519 341 R CA -0.222 55.919 56.100 0.069 0.000 1.446 341 R CB -0.214 30.113 30.300 0.044 0.000 1.455 341 R HN 0.495 nan 8.270 nan 0.000 0.706 342 D N 1.176 121.490 120.400 -0.144 0.000 3.899 342 D HA -0.332 4.311 4.640 0.004 0.000 0.146 342 D C 0.864 177.061 176.300 -0.171 0.000 0.820 342 D CA 1.521 55.157 54.000 -0.607 0.000 1.056 342 D CB -0.242 40.064 40.800 -0.823 0.000 0.474 342 D HN 0.312 nan 8.370 nan 0.000 0.457 343 R N 1.129 121.576 120.500 -0.088 0.000 2.357 343 R HA 0.033 4.375 4.340 0.004 0.000 0.202 343 R C 0.358 176.753 176.300 0.157 0.000 1.047 343 R CA 0.819 57.006 56.100 0.145 0.000 1.034 343 R CB 0.164 30.535 30.300 0.119 0.000 0.875 343 R HN 0.138 nan 8.270 nan 0.000 0.473 344 R N -0.159 120.429 120.500 0.148 0.000 2.734 344 R HA 0.411 4.753 4.340 0.004 0.000 0.271 344 R C -0.697 175.721 176.300 0.196 0.000 1.021 344 R CA -0.795 55.410 56.100 0.175 0.000 0.893 344 R CB 1.289 31.652 30.300 0.105 0.000 1.244 344 R HN 0.029 nan 8.270 nan 0.000 0.464 345 I N -2.392 118.303 120.570 0.208 0.000 3.002 345 I HA 0.748 4.920 4.170 0.004 0.000 0.310 345 I C 0.047 176.265 176.117 0.169 0.000 1.087 345 I CA -0.805 60.575 61.300 0.133 0.000 1.017 345 I CB 2.541 40.564 38.000 0.038 0.000 1.226 345 I HN 0.600 nan 8.210 nan 0.000 0.443 346 T N 1.294 115.921 114.554 0.123 0.000 2.924 346 T HA 0.742 5.094 4.350 0.004 0.000 0.291 346 T C -0.696 174.137 174.700 0.221 0.000 1.045 346 T CA -0.841 61.402 62.100 0.238 0.000 1.015 346 T CB 1.859 70.850 68.868 0.205 0.000 1.103 346 T HN 0.598 nan 8.240 nan 0.000 0.496 347 L N 1.358 122.759 121.223 0.296 0.000 2.376 347 L HA 0.591 4.934 4.340 0.004 0.000 0.275 347 L C 0.029 177.077 176.870 0.298 0.000 0.987 347 L CA -0.886 54.073 54.840 0.199 0.000 0.828 347 L CB 2.082 44.104 42.059 -0.062 0.000 1.249 347 L HN 0.641 nan 8.230 nan 0.000 0.409 348 R N 2.524 123.129 120.500 0.175 0.000 2.310 348 R HA 0.730 5.072 4.340 0.004 0.000 0.324 348 R C -0.259 176.069 176.300 0.047 0.000 0.955 348 R CA -0.256 55.764 56.100 -0.134 0.000 0.830 348 R CB 1.620 31.625 30.300 -0.493 0.000 1.154 348 R HN 0.771 nan 8.270 nan 0.000 0.458 349 A N 1.841 124.693 122.820 0.054 0.000 2.249 349 A HA 0.162 4.484 4.320 0.004 0.000 0.281 349 A C 1.090 178.569 177.584 -0.175 0.000 1.127 349 A CA 0.043 52.042 52.037 -0.064 0.000 0.833 349 A CB 0.454 19.497 19.000 0.071 0.000 1.140 349 A HN 0.916 nan 8.150 nan 0.000 0.502 350 S N -0.033 115.522 115.700 -0.242 0.000 2.507 350 S HA -0.147 4.325 4.470 0.004 0.000 0.235 350 S C 0.934 175.471 174.600 -0.105 0.000 0.988 350 S CA 1.159 59.260 58.200 -0.164 0.000 0.944 350 S CB -0.608 62.498 63.200 -0.158 0.000 0.762 350 S HN 0.853 nan 8.310 nan 0.000 0.526 351 N N 1.218 119.866 118.700 -0.087 0.000 2.398 351 N HA 0.208 4.950 4.740 0.004 0.000 0.188 351 N C 1.244 176.712 175.510 -0.069 0.000 1.122 351 N CA 0.622 53.636 53.050 -0.058 0.000 0.866 351 N CB -0.676 37.793 38.487 -0.031 0.000 0.970 351 N HN 0.575 nan 8.380 nan 0.000 0.462 352 G N -0.407 108.328 108.800 -0.109 0.000 2.159 352 G HA2 -0.292 3.670 3.960 0.004 0.000 0.256 352 G HA3 -0.292 3.670 3.960 0.004 0.000 0.256 352 G C -0.253 174.515 174.900 -0.221 0.000 0.977 352 G CA 0.282 45.290 45.100 -0.153 0.000 0.652 352 G HN 0.469 nan 8.290 nan 0.000 0.531 353 K N -0.543 119.758 120.400 -0.165 0.000 2.156 353 K HA 0.637 4.959 4.320 0.004 0.000 0.250 353 K C -0.309 176.201 176.600 -0.151 0.000 0.955 353 K CA -0.811 55.410 56.287 -0.110 0.000 0.855 353 K CB 1.060 33.573 32.500 0.021 0.000 1.101 353 K HN 0.031 nan 8.250 nan 0.000 0.434 354 F N 0.847 120.859 119.950 0.104 0.000 2.389 354 F HA 0.107 4.636 4.527 0.004 0.000 0.337 354 F C 0.627 176.521 175.800 0.157 0.000 1.112 354 F CA -0.748 57.333 58.000 0.135 0.000 1.192 354 F CB 0.725 39.794 39.000 0.115 0.000 1.185 354 F HN 0.051 nan 8.300 nan 0.000 0.552 355 V N 2.213 122.355 119.914 0.381 0.000 2.572 355 V HA 0.204 4.326 4.120 0.004 0.000 0.291 355 V C 0.301 176.626 176.094 0.384 0.000 1.039 355 V CA 0.020 62.513 62.300 0.321 0.000 1.055 355 V CB 0.899 32.855 31.823 0.221 0.000 0.969 355 V HN 0.857 nan 8.190 nan 0.000 0.482 356 T N 3.063 117.771 114.554 0.257 0.000 2.926 356 T HA 0.579 4.931 4.350 0.004 0.000 0.289 356 T C -0.242 174.532 174.700 0.124 0.000 1.054 356 T CA -0.415 61.781 62.100 0.159 0.000 1.015 356 T CB 1.621 70.542 68.868 0.088 0.000 1.167 356 T HN 0.852 nan 8.240 nan 0.000 0.526 357 S N 2.305 118.012 115.700 0.010 0.000 2.437 357 S HA 0.576 5.049 4.470 0.004 0.000 0.305 357 S C -0.231 174.362 174.600 -0.012 0.000 1.109 357 S CA -0.957 57.246 58.200 0.004 0.000 1.099 357 S CB 0.901 64.073 63.200 -0.046 0.000 1.004 357 S HN 0.702 nan 8.310 nan 0.000 0.475 358 K N 1.489 121.888 120.400 -0.000 0.000 2.132 358 K HA 0.221 4.543 4.320 0.004 0.000 0.240 358 K C 1.072 177.665 176.600 -0.012 0.000 1.036 358 K CA -0.562 55.722 56.287 -0.004 0.000 0.888 358 K CB 0.445 32.944 32.500 -0.000 0.000 1.071 358 K HN 0.568 nan 8.250 nan 0.000 0.502 359 K N 1.014 121.408 120.400 -0.011 0.000 2.147 359 K HA -0.146 4.176 4.320 0.004 0.000 0.205 359 K C 1.238 177.831 176.600 -0.011 0.000 1.049 359 K CA 1.548 57.827 56.287 -0.012 0.000 0.936 359 K CB -0.188 32.306 32.500 -0.010 0.000 0.722 359 K HN 0.529 nan 8.250 nan 0.000 0.446 360 N N -0.027 118.667 118.700 -0.009 0.000 2.515 360 N HA -0.024 4.718 4.740 0.004 0.000 0.191 360 N C 0.998 176.501 175.510 -0.011 0.000 1.182 360 N CA 1.003 54.048 53.050 -0.009 0.000 0.879 360 N CB 0.279 38.761 38.487 -0.009 0.000 0.984 360 N HN 0.268 nan 8.380 nan 0.000 0.453 361 G N -0.995 107.798 108.800 -0.011 0.000 2.234 361 G HA2 -0.306 3.657 3.960 0.004 0.000 0.260 361 G HA3 -0.306 3.657 3.960 0.004 0.000 0.260 361 G C -0.153 174.737 174.900 -0.016 0.000 0.987 361 G CA 0.175 45.269 45.100 -0.010 0.000 0.625 361 G HN 0.430 nan 8.290 nan 0.000 0.532 362 Q N 0.371 120.158 119.800 -0.022 0.000 2.364 362 Q HA 0.536 4.878 4.340 0.004 0.000 0.267 362 Q C 0.900 176.883 176.000 -0.027 0.000 0.999 362 Q CA 0.148 55.930 55.803 -0.036 0.000 0.886 362 Q CB 0.741 29.460 28.738 -0.032 0.000 1.243 362 Q HN 0.562 nan 8.270 nan 0.000 0.415 363 L N 1.096 122.284 121.223 -0.058 0.000 2.312 363 L HA 0.715 5.057 4.340 0.004 0.000 0.281 363 L C -0.048 176.815 176.870 -0.011 0.000 1.070 363 L CA -0.783 54.039 54.840 -0.029 0.000 0.805 363 L CB 1.285 43.261 42.059 -0.138 0.000 1.174 363 L HN 0.607 nan 8.230 nan 0.000 0.434 364 A N 2.261 125.107 122.820 0.044 0.000 2.515 364 A HA 0.794 5.116 4.320 0.004 0.000 0.298 364 A C -0.547 177.100 177.584 0.105 0.000 1.059 364 A CA -0.542 51.529 52.037 0.057 0.000 0.698 364 A CB 1.770 20.796 19.000 0.044 0.000 1.289 364 A HN 0.735 nan 8.150 nan 0.000 0.404 365 A N 1.430 124.318 122.820 0.112 0.000 3.016 365 A HA 0.527 4.850 4.320 0.004 0.000 0.303 365 A C 0.830 178.474 177.584 0.100 0.000 1.507 365 A CA 0.331 52.450 52.037 0.136 0.000 1.196 365 A CB -0.941 18.148 19.000 0.148 0.000 1.169 365 A HN 1.696 nan 8.150 nan 0.000 0.544 366 S N -0.211 115.555 115.700 0.110 0.000 2.666 366 S HA 0.264 4.736 4.470 0.004 0.000 0.239 366 S C 0.027 174.688 174.600 0.102 0.000 1.031 366 S CA -0.052 58.200 58.200 0.086 0.000 1.015 366 S CB 0.093 63.333 63.200 0.066 0.000 0.981 366 S HN 0.255 nan 8.310 nan 0.000 0.547 367 V N 2.343 122.350 119.914 0.155 0.000 2.398 367 V HA 0.391 4.513 4.120 0.004 0.000 0.286 367 V C 1.165 177.414 176.094 0.259 0.000 1.026 367 V CA -0.467 61.941 62.300 0.180 0.000 0.868 367 V CB 1.568 33.501 31.823 0.184 0.000 0.982 367 V HN 0.423 nan 8.190 nan 0.000 0.443 368 E N 2.729 123.044 120.200 0.192 0.000 2.076 368 E HA -0.047 4.305 4.350 0.004 0.000 0.190 368 E C 0.209 177.007 176.600 0.330 0.000 0.979 368 E CA 0.862 57.391 56.400 0.215 0.000 0.807 368 E CB 0.349 30.123 29.700 0.123 0.000 0.761 368 E HN 0.710 nan 8.360 nan 0.000 0.454 369 T N 1.054 115.720 114.554 0.186 0.000 2.791 369 T HA 0.508 4.860 4.350 0.004 0.000 0.288 369 T C -0.732 173.892 174.700 -0.127 0.000 0.999 369 T CA -0.409 61.723 62.100 0.053 0.000 0.952 369 T CB 1.445 70.329 68.868 0.027 0.000 0.938 369 T HN 0.248 nan 8.240 nan 0.000 0.444 370 A N 3.100 125.615 122.820 -0.509 0.000 2.520 370 A HA 0.631 4.953 4.320 0.004 0.000 0.245 370 A C 0.897 178.320 177.584 -0.268 0.000 1.072 370 A CA 0.064 51.757 52.037 -0.573 0.000 0.761 370 A CB -0.036 18.328 19.000 -1.059 0.000 1.004 370 A HN 0.962 nan 8.150 nan 0.000 0.499 371 G N 0.543 109.243 108.800 -0.166 0.000 3.251 371 G HA2 0.464 4.426 3.960 0.004 0.000 0.248 371 G HA3 0.464 4.426 3.960 0.004 0.000 0.248 371 G C -0.082 174.759 174.900 -0.099 0.000 1.320 371 G CA -0.087 44.948 45.100 -0.109 0.000 0.982 371 G HN 0.448 nan 8.290 nan 0.000 0.575 372 D N 0.068 120.422 120.400 -0.077 0.000 2.182 372 D HA -0.113 4.529 4.640 0.004 0.000 0.201 372 D C 2.731 178.970 176.300 -0.101 0.000 0.986 372 D CA 1.853 55.807 54.000 -0.077 0.000 0.847 372 D CB -0.010 40.754 40.800 -0.060 0.000 0.942 372 D HN 0.296 nan 8.370 nan 0.000 0.467 373 S N -0.304 115.338 115.700 -0.095 0.000 2.555 373 S HA -0.043 4.429 4.470 0.004 0.000 0.230 373 S C 1.258 175.763 174.600 -0.159 0.000 0.978 373 S CA 0.452 58.579 58.200 -0.121 0.000 0.934 373 S CB 0.004 63.158 63.200 -0.077 0.000 0.766 373 S HN 0.094 nan 8.310 nan 0.000 0.533 374 E N 0.679 120.810 120.200 -0.115 0.000 2.498 374 E HA 0.376 4.728 4.350 0.004 0.000 0.203 374 E C -0.281 176.299 176.600 -0.033 0.000 1.013 374 E CA -0.106 56.272 56.400 -0.036 0.000 0.927 374 E CB 0.167 29.881 29.700 0.023 0.000 1.012 374 E HN 0.520 nan 8.360 nan 0.000 0.482 375 L N 1.231 122.373 121.223 -0.135 0.000 2.319 375 L HA 0.342 4.684 4.340 0.004 0.000 0.280 375 L C -0.369 176.390 176.870 -0.184 0.000 1.099 375 L CA -0.246 54.562 54.840 -0.054 0.000 0.828 375 L CB 0.338 42.368 42.059 -0.048 0.000 1.150 375 L HN -0.040 nan 8.230 nan 0.000 0.442 376 F N 2.956 122.935 119.950 0.048 0.000 2.492 376 F HA 0.476 5.005 4.527 0.003 0.000 0.327 376 F C 0.073 175.937 175.800 0.107 0.000 1.079 376 F CA -0.681 57.359 58.000 0.066 0.000 0.967 376 F CB 1.906 40.937 39.000 0.051 0.000 1.169 376 F HN 0.278 nan 8.300 nan 0.000 0.472 377 L N 4.444 125.849 121.223 0.303 0.000 2.275 377 L HA 0.583 4.925 4.340 0.004 0.000 0.288 377 L C -0.937 176.127 176.870 0.324 0.000 1.046 377 L CA -0.400 54.621 54.840 0.302 0.000 0.805 377 L CB 0.931 43.145 42.059 0.258 0.000 1.193 377 L HN 0.767 nan 8.230 nan 0.000 0.426 378 M N 6.434 126.253 119.600 0.365 0.000 2.253 378 M HA 0.388 4.870 4.480 0.004 0.000 0.314 378 M C -1.363 175.098 176.300 0.268 0.000 1.019 378 M CA -0.569 54.914 55.300 0.306 0.000 0.932 378 M CB 1.190 34.014 32.600 0.374 0.000 1.606 378 M HN 0.578 nan 8.290 nan 0.000 0.430 379 K N 5.360 125.752 120.400 -0.012 0.000 2.413 379 K HA 0.385 4.707 4.320 0.004 0.000 0.257 379 K C -1.662 174.876 176.600 -0.102 0.000 0.946 379 K CA -0.780 55.249 56.287 -0.430 0.000 0.823 379 K CB 1.501 33.436 32.500 -0.941 0.000 1.109 379 K HN 0.766 nan 8.250 nan 0.000 0.427 380 L N 6.430 127.741 121.223 0.147 0.000 2.418 380 L HA 0.163 4.505 4.340 0.004 0.000 0.274 380 L C 0.340 177.225 176.870 0.026 0.000 1.135 380 L CA 0.209 55.114 54.840 0.109 0.000 0.870 380 L CB 0.554 42.771 42.059 0.263 0.000 1.154 380 L HN 0.807 nan 8.230 nan 0.000 0.462 381 I N 1.302 121.843 120.570 -0.049 0.000 3.968 381 I HA 0.285 4.458 4.170 0.004 0.000 0.328 381 I C 0.792 176.886 176.117 -0.038 0.000 1.290 381 I CA 0.490 61.757 61.300 -0.055 0.000 1.163 381 I CB -0.631 37.318 38.000 -0.087 0.000 1.024 381 I HN 0.672 nan 8.210 nan 0.000 0.413 382 N N 1.483 120.156 118.700 -0.044 0.000 2.389 382 N HA 0.148 4.890 4.740 0.004 0.000 0.260 382 N C 0.024 175.539 175.510 0.009 0.000 1.191 382 N CA -0.170 52.858 53.050 -0.036 0.000 0.885 382 N CB 0.215 38.648 38.487 -0.090 0.000 1.162 382 N HN 0.193 nan 8.380 nan 0.000 0.512 383 R N 0.828 121.348 120.500 0.033 0.000 2.718 383 R HA 0.274 4.616 4.340 0.004 0.000 0.307 383 R C -1.962 174.373 176.300 0.059 0.000 1.244 383 R CA -1.016 55.111 56.100 0.045 0.000 1.348 383 R CB 1.008 31.334 30.300 0.044 0.000 1.304 383 R HN 0.165 nan 8.270 nan 0.000 0.663 384 P HA -0.078 nan 4.420 nan 0.000 0.220 384 P C 0.701 178.051 177.300 0.083 0.000 1.148 384 P CA 1.045 64.200 63.100 0.090 0.000 0.803 384 P CB 0.291 32.047 31.700 0.094 0.000 0.782 385 I N -3.161 117.428 120.570 0.032 0.000 2.562 385 I HA 0.661 4.833 4.170 0.004 0.000 0.301 385 I C -0.389 175.699 176.117 -0.047 0.000 1.003 385 I CA -1.543 59.732 61.300 -0.042 0.000 1.127 385 I CB 2.477 40.388 38.000 -0.147 0.000 1.304 385 I HN -0.280 nan 8.210 nan 0.000 0.446 386 I N 4.300 124.821 120.570 -0.083 0.000 2.827 386 I HA 0.588 4.761 4.170 0.004 0.000 0.298 386 I C -1.582 174.390 176.117 -0.241 0.000 1.235 386 I CA -0.726 60.467 61.300 -0.178 0.000 1.021 386 I CB 2.387 40.212 38.000 -0.292 0.000 1.259 386 I HN 0.459 nan 8.210 nan 0.000 0.427 387 V N 6.425 126.185 119.914 -0.256 0.000 2.680 387 V HA 0.524 4.646 4.120 0.004 0.000 0.309 387 V C -1.113 174.923 176.094 -0.096 0.000 1.052 387 V CA -0.458 61.744 62.300 -0.162 0.000 0.908 387 V CB 1.950 33.532 31.823 -0.402 0.000 1.001 387 V HN 0.438 nan 8.190 nan 0.000 0.431 388 F N 3.423 123.644 119.950 0.451 0.000 2.444 388 F HA 0.644 5.173 4.527 0.003 0.000 0.342 388 F C 0.282 176.440 175.800 0.597 0.000 1.121 388 F CA -0.560 57.714 58.000 0.457 0.000 0.997 388 F CB 1.429 40.519 39.000 0.149 0.000 1.130 388 F HN 0.261 nan 8.300 nan 0.000 0.454 389 R N 1.998 122.927 120.500 0.714 0.000 2.393 389 R HA 0.685 5.027 4.340 0.004 0.000 0.315 389 R C -0.041 176.448 176.300 0.315 0.000 0.952 389 R CA -0.403 55.883 56.100 0.310 0.000 0.842 389 R CB 1.121 31.462 30.300 0.068 0.000 1.163 389 R HN 0.899 nan 8.270 nan 0.000 0.450 390 G N 1.123 110.080 108.800 0.261 0.000 2.642 390 G HA2 0.038 4.000 3.960 0.004 0.000 0.291 390 G HA3 0.038 4.000 3.960 0.004 0.000 0.291 390 G C 0.219 174.980 174.900 -0.231 0.000 1.345 390 G CA -0.422 44.632 45.100 -0.076 0.000 1.043 390 G HN 0.780 nan 8.290 nan 0.000 0.528 391 E N -1.222 118.739 120.200 -0.399 0.000 2.118 391 E HA -0.170 4.182 4.350 0.004 0.000 0.195 391 E C 0.785 177.086 176.600 -0.497 0.000 0.992 391 E CA 1.047 57.140 56.400 -0.513 0.000 0.804 391 E CB 0.033 29.299 29.700 -0.724 0.000 0.741 391 E HN 0.473 nan 8.360 nan 0.000 0.458 392 H N -1.444 117.566 119.070 -0.099 0.000 2.581 392 H HA 0.401 4.959 4.556 0.003 0.000 0.275 392 H C 0.431 175.735 175.328 -0.039 0.000 1.126 392 H CA 0.629 56.636 56.048 -0.070 0.000 1.097 392 H CB 1.150 30.883 29.762 -0.047 0.000 1.626 392 H HN 0.265 nan 8.280 nan 0.000 0.565 393 G N -0.103 108.708 108.800 0.019 0.000 2.340 393 G HA2 0.036 3.998 3.960 0.004 0.000 0.282 393 G HA3 0.036 3.998 3.960 0.004 0.000 0.282 393 G C -1.553 173.355 174.900 0.014 0.000 1.312 393 G CA -1.042 44.060 45.100 0.005 0.000 0.942 393 G HN 0.010 nan 8.290 nan 0.000 0.495 394 F N 0.262 120.391 119.950 0.298 0.000 2.403 394 F HA 0.678 5.207 4.527 0.003 0.000 0.326 394 F C 1.265 177.281 175.800 0.360 0.000 1.081 394 F CA -0.701 57.526 58.000 0.378 0.000 1.041 394 F CB 1.253 40.509 39.000 0.425 0.000 1.234 394 F HN 0.281 nan 8.300 nan 0.000 0.503 395 I N 1.642 122.576 120.570 0.606 0.000 2.496 395 I HA 0.398 4.570 4.170 0.004 0.000 0.285 395 I C 0.525 176.977 176.117 0.557 0.000 1.080 395 I CA 0.221 61.774 61.300 0.421 0.000 1.404 395 I CB 0.072 38.220 38.000 0.246 0.000 1.403 395 I HN 0.657 nan 8.210 nan 0.000 0.539 396 G N 5.025 114.064 108.800 0.398 0.000 2.690 396 G HA2 0.440 4.402 3.960 0.004 0.000 0.293 396 G HA3 0.440 4.402 3.960 0.004 0.000 0.293 396 G C -1.461 173.608 174.900 0.282 0.000 1.399 396 G CA -0.403 44.923 45.100 0.376 0.000 0.890 396 G HN 0.607 nan 8.290 nan 0.000 0.485 397 C N 0.850 120.315 119.300 0.275 0.000 2.593 397 C HA 0.482 4.944 4.460 0.004 0.000 0.409 397 C C 1.428 176.473 174.990 0.092 0.000 1.304 397 C CA -0.472 58.650 59.018 0.174 0.000 2.007 397 C CB -0.049 27.801 27.740 0.182 0.000 2.614 397 C HN 0.759 nan 8.230 nan 0.000 0.585 402 G N 1.373 110.188 108.800 0.025 0.000 2.194 402 G HA2 -0.226 3.736 3.960 0.004 0.000 0.236 402 G HA3 -0.226 3.736 3.960 0.004 0.000 0.236 402 G C 0.177 175.068 174.900 -0.014 0.000 0.987 402 G CA 0.120 45.236 45.100 0.027 0.000 0.635 402 G HN 0.919 nan 8.290 nan 0.000 0.520 403 T N 1.790 116.332 114.554 -0.021 0.000 2.902 403 T HA 0.445 4.797 4.350 0.004 0.000 0.301 403 T C 0.579 175.236 174.700 -0.071 0.000 1.012 403 T CA 0.386 62.453 62.100 -0.054 0.000 1.151 403 T CB 1.038 69.886 68.868 -0.033 0.000 0.946 403 T HN 0.353 nan 8.240 nan 0.000 0.542 404 L N 4.068 125.198 121.223 -0.155 0.000 2.295 404 L HA 0.440 4.782 4.340 0.004 0.000 0.285 404 L C 0.275 177.072 176.870 -0.122 0.000 1.035 404 L CA -0.798 53.928 54.840 -0.190 0.000 0.806 404 L CB 1.154 42.912 42.059 -0.502 0.000 1.214 404 L HN 0.561 nan 8.230 nan 0.000 0.426 405 D N 1.626 122.008 120.400 -0.030 0.000 2.228 405 D HA 0.425 5.067 4.640 0.004 0.000 0.247 405 D C 0.159 176.499 176.300 0.067 0.000 0.995 405 D CA -0.363 53.646 54.000 0.015 0.000 0.903 405 D CB 2.396 43.226 40.800 0.049 0.000 1.205 405 D HN 0.555 nan 8.370 nan 0.000 0.459 406 A N 1.259 124.148 122.820 0.115 0.000 2.390 406 A HA 0.017 4.339 4.320 0.004 0.000 0.232 406 A C 0.623 178.372 177.584 0.274 0.000 1.233 406 A CA -0.186 51.996 52.037 0.242 0.000 0.907 406 A CB -0.229 18.987 19.000 0.359 0.000 0.967 406 A HN 0.473 nan 8.150 nan 0.000 0.512 407 N N -0.245 118.573 118.700 0.197 0.000 2.497 407 N HA 0.113 4.855 4.740 0.004 0.000 0.284 407 N C -0.608 175.000 175.510 0.164 0.000 1.459 407 N CA -0.433 52.721 53.050 0.172 0.000 0.899 407 N CB 0.098 38.654 38.487 0.114 0.000 1.316 407 N HN -0.030 nan 8.380 nan 0.000 0.500 408 R N 0.454 121.095 120.500 0.235 0.000 2.441 408 R HA 0.176 4.518 4.340 0.004 0.000 0.284 408 R C 1.279 177.770 176.300 0.317 0.000 1.070 408 R CA 0.005 56.252 56.100 0.245 0.000 1.047 408 R CB 0.896 31.360 30.300 0.273 0.000 1.016 408 R HN 0.415 nan 8.270 nan 0.000 0.477 409 S N -0.057 115.780 115.700 0.228 0.000 2.461 409 S HA 0.006 4.478 4.470 0.004 0.000 0.228 409 S C 0.469 175.331 174.600 0.436 0.000 1.005 409 S CA 0.137 58.478 58.200 0.235 0.000 0.942 409 S CB 0.308 63.531 63.200 0.038 0.000 0.776 409 S HN 0.418 nan 8.310 nan 0.000 0.514 410 S N 1.501 117.392 115.700 0.318 0.000 2.500 410 S HA 0.624 5.096 4.470 0.004 0.000 0.301 410 S C -0.679 173.957 174.600 0.059 0.000 1.092 410 S CA -0.973 57.291 58.200 0.107 0.000 1.030 410 S CB 0.842 63.880 63.200 -0.270 0.000 1.031 410 S HN 0.522 nan 8.310 nan 0.000 0.483 411 Y N -0.037 120.208 120.300 -0.091 0.000 2.300 411 Y HA 0.638 5.190 4.550 0.003 0.000 0.328 411 Y C 0.031 175.943 175.900 0.021 0.000 1.270 411 Y CA -0.904 57.131 58.100 -0.109 0.000 1.352 411 Y CB 0.328 38.438 38.460 -0.583 0.000 1.286 411 Y HN 0.352 nan 8.280 nan 0.000 0.536 412 D N 0.696 121.219 120.400 0.204 0.000 2.217 412 D HA 0.411 5.053 4.640 0.004 0.000 0.248 412 D C -0.996 175.188 176.300 -0.193 0.000 1.008 412 D CA -0.443 53.509 54.000 -0.081 0.000 0.914 412 D CB 2.497 43.093 40.800 -0.341 0.000 1.182 412 D HN 0.430 nan 8.370 nan 0.000 0.451 413 V N 2.864 122.609 119.914 -0.281 0.000 2.407 413 V HA 0.327 4.449 4.120 0.004 0.000 0.278 413 V C -0.187 175.622 176.094 -0.476 0.000 1.037 413 V CA -0.469 61.684 62.300 -0.245 0.000 0.900 413 V CB 0.331 32.078 31.823 -0.127 0.000 0.983 413 V HN 0.319 nan 8.190 nan 0.000 0.459 414 F N 2.132 122.073 119.950 -0.015 0.000 2.497 414 F HA 0.576 5.105 4.527 0.003 0.000 0.331 414 F C 0.563 176.298 175.800 -0.108 0.000 1.060 414 F CA -0.768 57.211 58.000 -0.034 0.000 0.989 414 F CB 1.274 40.269 39.000 -0.007 0.000 1.245 414 F HN 0.367 nan 8.300 nan 0.000 0.486 415 Q N 1.297 121.161 119.800 0.106 0.000 2.245 415 Q HA 0.591 4.933 4.340 0.004 0.000 0.256 415 Q C -1.545 174.487 176.000 0.053 0.000 0.942 415 Q CA -1.021 54.814 55.803 0.052 0.000 0.896 415 Q CB 2.567 31.343 28.738 0.064 0.000 1.272 415 Q HN 0.409 nan 8.270 nan 0.000 0.442 416 L N 1.705 122.979 121.223 0.084 0.000 2.346 416 L HA 0.434 4.777 4.340 0.004 0.000 0.276 416 L C -1.137 175.832 176.870 0.165 0.000 1.006 416 L CA -0.012 54.898 54.840 0.116 0.000 0.817 416 L CB 1.849 43.989 42.059 0.136 0.000 1.272 416 L HN 0.610 nan 8.230 nan 0.000 0.421 417 E N 3.411 123.726 120.200 0.192 0.000 2.288 417 E HA 0.384 4.736 4.350 0.004 0.000 0.268 417 E C -1.767 174.945 176.600 0.188 0.000 0.885 417 E CA -0.647 55.867 56.400 0.191 0.000 0.767 417 E CB 2.623 32.430 29.700 0.179 0.000 1.220 417 E HN 0.411 nan 8.360 nan 0.000 0.427 418 F N 2.259 122.180 119.950 -0.049 0.000 2.443 418 F HA 0.463 4.993 4.527 0.005 0.000 0.335 418 F C -0.618 175.070 175.800 -0.187 0.000 1.104 418 F CA -0.725 57.129 58.000 -0.244 0.000 1.013 418 F CB 1.180 40.057 39.000 -0.206 0.000 1.136 418 F HN 0.324 nan 8.300 nan 0.000 0.470 419 N N 4.232 122.434 118.700 -0.830 0.000 2.640 419 N HA 0.181 4.923 4.740 0.004 0.000 0.262 419 N C -1.227 173.832 175.510 -0.753 0.000 1.174 419 N CA -0.272 52.437 53.050 -0.568 0.000 0.791 419 N CB 0.321 38.594 38.487 -0.357 0.000 1.279 419 N HN 0.637 nan 8.380 nan 0.000 0.535 420 D N 3.325 123.315 120.400 -0.685 0.000 2.697 420 D HA -0.168 4.474 4.640 0.004 0.000 0.235 420 D C 0.983 177.019 176.300 -0.441 0.000 1.167 420 D CA 2.394 56.161 54.000 -0.389 0.000 0.656 420 D CB -1.142 39.549 40.800 -0.182 0.000 1.025 420 D HN 1.016 nan 8.370 nan 0.000 0.419 421 G N -1.946 106.300 108.800 -0.922 0.000 2.213 421 G HA2 0.017 3.979 3.960 0.004 0.000 0.236 421 G HA3 0.017 3.979 3.960 0.004 0.000 0.236 421 G C 0.516 175.229 174.900 -0.311 0.000 0.991 421 G CA 0.707 45.630 45.100 -0.294 0.000 0.629 421 G HN 1.415 nan 8.290 nan 0.000 0.517 422 A N -0.748 121.690 122.820 -0.636 0.000 2.288 422 A HA 0.897 5.220 4.320 0.004 0.000 0.328 422 A C -0.747 176.312 177.584 -0.874 0.000 1.123 422 A CA -0.665 51.012 52.037 -0.600 0.000 0.861 422 A CB 0.975 19.587 19.000 -0.647 0.000 1.272 422 A HN 0.701 nan 8.150 nan 0.000 0.490 423 Y N 0.496 120.540 120.300 -0.425 0.000 2.429 423 Y HA 0.428 4.980 4.550 0.003 0.000 0.342 423 Y C 0.058 175.867 175.900 -0.151 0.000 1.004 423 Y CA -0.769 57.119 58.100 -0.352 0.000 1.075 423 Y CB 2.016 40.006 38.460 -0.784 0.000 1.214 423 Y HN 0.616 nan 8.280 nan 0.000 0.455 424 N N 2.908 121.665 118.700 0.096 0.000 2.314 424 N HA 0.581 5.323 4.740 0.004 0.000 0.304 424 N C -1.338 174.279 175.510 0.178 0.000 1.073 424 N CA -0.524 52.648 53.050 0.204 0.000 0.822 424 N CB 2.342 40.940 38.487 0.185 0.000 1.280 424 N HN 0.539 nan 8.380 nan 0.000 0.489 425 I N 1.049 121.678 120.570 0.098 0.000 2.465 425 I HA 0.368 4.540 4.170 0.004 0.000 0.291 425 I C -0.099 175.892 176.117 -0.211 0.000 1.014 425 I CA -0.735 60.371 61.300 -0.322 0.000 1.093 425 I CB 1.751 39.024 38.000 -1.212 0.000 1.267 425 I HN 0.440 nan 8.210 nan 0.000 0.431 426 K N 3.196 123.495 120.400 -0.169 0.000 2.443 426 K HA 0.694 5.017 4.320 0.004 0.000 0.251 426 K C -1.613 175.098 176.600 0.185 0.000 0.972 426 K CA -0.942 55.291 56.287 -0.090 0.000 0.833 426 K CB 2.122 34.370 32.500 -0.419 0.000 1.317 426 K HN 0.477 nan 8.250 nan 0.000 0.441 427 D N 0.141 120.693 120.400 0.253 0.000 2.478 427 D HA 0.165 4.807 4.640 0.004 0.000 0.263 427 D C 0.390 176.742 176.300 0.088 0.000 1.153 427 D CA -0.822 53.352 54.000 0.290 0.000 1.038 427 D CB 0.986 42.000 40.800 0.357 0.000 1.120 427 D HN 0.409 nan 8.370 nan 0.000 0.564 428 S N -1.445 114.272 115.700 0.028 0.000 2.441 428 S HA -0.171 4.301 4.470 0.004 0.000 0.242 428 S C 1.524 176.143 174.600 0.033 0.000 1.018 428 S CA 1.786 59.993 58.200 0.011 0.000 0.988 428 S CB -0.745 62.452 63.200 -0.005 0.000 0.778 428 S HN 0.766 nan 8.310 nan 0.000 0.498 429 T N -2.685 111.893 114.554 0.040 0.000 3.134 429 T HA 0.498 4.850 4.350 0.004 0.000 0.260 429 T C 1.227 175.937 174.700 0.017 0.000 1.027 429 T CA 0.620 62.741 62.100 0.034 0.000 0.913 429 T CB 0.447 69.341 68.868 0.044 0.000 1.046 429 T HN 0.458 nan 8.240 nan 0.000 0.553 430 G N 1.716 110.506 108.800 -0.017 0.000 2.184 430 G HA2 -0.240 3.722 3.960 0.004 0.000 0.264 430 G HA3 -0.240 3.722 3.960 0.004 0.000 0.264 430 G C 0.050 174.852 174.900 -0.162 0.000 0.975 430 G CA -0.071 44.969 45.100 -0.100 0.000 0.642 430 G HN 0.576 nan 8.290 nan 0.000 0.536 431 K N 0.250 120.625 120.400 -0.042 0.000 2.276 431 K HA 0.402 4.724 4.320 0.004 0.000 0.283 431 K C -0.065 176.557 176.600 0.037 0.000 1.044 431 K CA -0.388 55.924 56.287 0.041 0.000 0.944 431 K CB 0.618 33.186 32.500 0.114 0.000 1.012 431 K HN 0.300 nan 8.250 nan 0.000 0.472 432 Y N 0.962 121.378 120.300 0.192 0.000 2.309 432 Y HA 0.055 4.606 4.550 0.002 0.000 0.327 432 Y C 0.454 176.572 175.900 0.362 0.000 1.172 432 Y CA -0.559 57.685 58.100 0.241 0.000 1.280 432 Y CB 0.581 39.147 38.460 0.176 0.000 1.234 432 Y HN 0.419 nan 8.280 nan 0.000 0.512 433 W N 2.231 123.683 121.300 0.253 0.000 2.295 433 W HA 0.236 4.896 4.660 0.000 0.000 0.335 433 W C 0.563 177.273 176.519 0.319 0.000 1.351 433 W CA -0.202 57.259 57.345 0.194 0.000 1.273 433 W CB 0.073 29.542 29.460 0.014 0.000 1.214 433 W HN 0.314 nan 8.180 nan 0.000 0.563 434 T N 1.692 116.473 114.554 0.379 0.000 2.843 434 T HA 0.644 4.997 4.350 0.004 0.000 0.302 434 T C -1.527 173.256 174.700 0.138 0.000 1.232 434 T CA -0.704 61.532 62.100 0.226 0.000 1.009 434 T CB 1.101 70.057 68.868 0.146 0.000 1.254 434 T HN 0.007 nan 8.240 nan 0.000 0.504 435 V N 2.868 122.819 119.914 0.063 0.000 2.417 435 V HA 0.711 4.833 4.120 0.004 0.000 0.291 435 V C 1.196 177.296 176.094 0.010 0.000 1.024 435 V CA -0.440 61.880 62.300 0.033 0.000 0.861 435 V CB 1.235 33.065 31.823 0.011 0.000 0.985 435 V HN 1.076 nan 8.190 nan 0.000 0.436 436 G N 2.423 111.227 108.800 0.007 0.000 2.621 436 G HA2 0.324 4.286 3.960 0.004 0.000 0.271 436 G HA3 0.324 4.286 3.960 0.004 0.000 0.271 436 G C 1.115 176.016 174.900 0.001 0.000 1.236 436 G CA 0.281 45.383 45.100 0.003 0.000 0.958 436 G HN 0.896 nan 8.290 nan 0.000 0.512 437 S N -0.863 114.838 115.700 0.002 0.000 2.507 437 S HA -0.121 4.351 4.470 0.004 0.000 0.235 437 S C 1.210 175.813 174.600 0.006 0.000 0.988 437 S CA 1.411 59.612 58.200 0.002 0.000 0.944 437 S CB -0.077 63.125 63.200 0.003 0.000 0.762 437 S HN 0.653 nan 8.310 nan 0.000 0.526 438 D N 0.236 120.640 120.400 0.006 0.000 2.342 438 D HA 0.247 4.889 4.640 0.004 0.000 0.221 438 D C 0.512 176.819 176.300 0.012 0.000 1.101 438 D CA 0.340 54.346 54.000 0.010 0.000 0.837 438 D CB -0.432 40.373 40.800 0.009 0.000 0.938 438 D HN 0.221 nan 8.370 nan 0.000 0.508 439 S N -1.845 113.862 115.700 0.010 0.000 2.981 439 S HA -0.226 4.246 4.470 0.004 0.000 0.274 439 S C 0.835 175.441 174.600 0.009 0.000 1.297 439 S CA 0.696 58.905 58.200 0.015 0.000 1.266 439 S CB -1.959 61.256 63.200 0.025 0.000 1.542 439 S HN 0.895 nan 8.310 nan 0.000 0.674 440 A N 1.055 123.872 122.820 -0.004 0.000 2.425 440 A HA 0.565 4.887 4.320 0.004 0.000 0.249 440 A C 0.350 177.909 177.584 -0.043 0.000 1.084 440 A CA -0.070 51.950 52.037 -0.029 0.000 0.781 440 A CB 0.459 19.437 19.000 -0.036 0.000 1.019 440 A HN 0.573 nan 8.150 nan 0.000 0.490 441 V N 2.816 122.672 119.914 -0.098 0.000 2.407 441 V HA 0.576 4.698 4.120 0.004 0.000 0.278 441 V C 0.529 176.473 176.094 -0.249 0.000 1.037 441 V CA 0.130 62.343 62.300 -0.146 0.000 0.900 441 V CB 1.077 32.747 31.823 -0.256 0.000 0.983 441 V HN 1.098 nan 8.190 nan 0.000 0.459 442 T N 0.615 115.063 114.554 -0.177 0.000 2.900 442 T HA 0.424 4.776 4.350 0.004 0.000 0.295 442 T C -0.160 174.465 174.700 -0.124 0.000 1.044 442 T CA -0.676 61.325 62.100 -0.166 0.000 0.995 442 T CB 1.792 70.626 68.868 -0.056 0.000 1.072 442 T HN 0.422 nan 8.240 nan 0.000 0.473 443 S N 1.378 117.019 115.700 -0.098 0.000 3.729 443 S HA 0.433 4.905 4.470 0.004 0.000 0.235 443 S C 0.831 175.518 174.600 0.145 0.000 1.367 443 S CA -0.104 58.163 58.200 0.111 0.000 0.907 443 S CB -1.108 62.228 63.200 0.226 0.000 1.471 443 S HN 0.941 nan 8.310 nan 0.000 0.476 444 S N 1.458 117.248 115.700 0.150 0.000 2.760 444 S HA 0.285 4.757 4.470 0.004 0.000 0.263 444 S C 0.742 175.425 174.600 0.139 0.000 1.007 444 S CA -0.070 58.200 58.200 0.118 0.000 1.358 444 S CB -0.359 62.885 63.200 0.073 0.000 1.228 444 S HN 0.618 nan 8.310 nan 0.000 0.684 445 G N 1.065 109.985 108.800 0.201 0.000 2.432 445 G HA2 0.420 4.382 3.960 0.004 0.000 0.257 445 G HA3 0.420 4.382 3.960 0.004 0.000 0.257 445 G C -0.025 175.031 174.900 0.261 0.000 1.238 445 G CA -0.215 45.015 45.100 0.217 0.000 0.838 445 G HN 0.206 nan 8.290 nan 0.000 0.547 446 D N -0.261 120.253 120.400 0.189 0.000 2.333 446 D HA 0.018 4.660 4.640 0.004 0.000 0.208 446 D C 1.495 177.918 176.300 0.205 0.000 0.984 446 D CA 1.041 55.156 54.000 0.192 0.000 0.873 446 D CB 0.439 41.304 40.800 0.108 0.000 0.935 446 D HN 0.523 nan 8.370 nan 0.000 0.521 447 T N -1.305 113.310 114.554 0.102 0.000 2.887 447 T HA 0.527 4.879 4.350 0.004 0.000 0.288 447 T C -3.005 171.455 174.700 -0.400 0.000 1.021 447 T CA -2.219 59.824 62.100 -0.095 0.000 1.000 447 T CB 2.475 71.293 68.868 -0.083 0.000 1.034 447 T HN -0.344 nan 8.240 nan 0.000 0.467 448 P HA 0.302 nan 4.420 nan 0.000 0.265 448 P C -0.829 176.225 177.300 -0.410 0.000 1.193 448 P CA -0.381 62.117 63.100 -1.004 0.000 0.765 448 P CB 0.421 31.663 31.700 -0.765 0.000 0.823 449 V N 3.676 123.444 119.914 -0.244 0.000 2.459 449 V HA 0.230 4.352 4.120 0.004 0.000 0.295 449 V C -0.011 175.879 176.094 -0.339 0.000 1.029 449 V CA -0.518 61.624 62.300 -0.262 0.000 0.874 449 V CB 1.708 33.395 31.823 -0.227 0.000 0.985 449 V HN 0.401 nan 8.190 nan 0.000 0.438 450 D N 3.846 123.974 120.400 -0.453 0.000 2.295 450 D HA 0.482 5.124 4.640 0.004 0.000 0.248 450 D C -0.616 175.239 176.300 -0.741 0.000 1.154 450 D CA 0.363 54.062 54.000 -0.502 0.000 0.857 450 D CB 0.827 41.325 40.800 -0.503 0.000 1.117 450 D HN 0.255 nan 8.370 nan 0.000 0.468 451 F N 1.554 121.251 119.950 -0.422 0.000 2.507 451 F HA 0.490 5.020 4.527 0.004 0.000 0.327 451 F C 0.039 175.568 175.800 -0.453 0.000 1.068 451 F CA -0.957 56.859 58.000 -0.307 0.000 0.965 451 F CB 1.049 40.049 39.000 -0.000 0.000 1.192 451 F HN 0.123 nan 8.300 nan 0.000 0.476 452 F N 2.269 122.406 119.950 0.312 0.000 2.443 452 F HA 0.471 5.001 4.527 0.005 0.000 0.335 452 F C -0.616 175.435 175.800 0.418 0.000 1.104 452 F CA -0.967 57.205 58.000 0.286 0.000 1.013 452 F CB 0.873 39.969 39.000 0.161 0.000 1.136 452 F HN 0.099 nan 8.300 nan 0.000 0.470 453 F N 1.630 121.687 119.950 0.178 0.000 2.415 453 F HA 0.394 4.924 4.527 0.004 0.000 0.348 453 F C 0.069 175.512 175.800 -0.594 0.000 1.119 453 F CA -1.576 56.230 58.000 -0.324 0.000 1.069 453 F CB 1.291 39.854 39.000 -0.728 0.000 1.124 453 F HN 0.439 nan 8.300 nan 0.000 0.472 454 E N 3.802 123.620 120.200 -0.636 0.000 2.145 454 E HA 0.303 4.655 4.350 0.004 0.000 0.262 454 E C -1.246 174.795 176.600 -0.931 0.000 0.883 454 E CA -0.559 55.061 56.400 -1.301 0.000 0.748 454 E CB 1.327 30.394 29.700 -1.055 0.000 1.140 454 E HN 0.237 nan 8.360 nan 0.000 0.417 455 F N 1.935 121.549 119.950 -0.560 0.000 2.412 455 F HA 0.217 4.746 4.527 0.004 0.000 0.348 455 F C 0.502 176.366 175.800 0.106 0.000 1.102 455 F CA -0.341 57.650 58.000 -0.015 0.000 1.196 455 F CB 0.646 39.769 39.000 0.204 0.000 1.144 455 F HN 0.380 nan 8.300 nan 0.000 0.541 456 C N 1.630 121.095 119.300 0.275 0.000 2.822 456 C HA 0.378 4.840 4.460 0.004 0.000 0.341 456 C C 0.081 175.162 174.990 0.152 0.000 1.301 456 C CA -0.824 58.301 59.018 0.179 0.000 1.706 456 C CB 1.839 29.626 27.740 0.079 0.000 2.178 456 C HN 0.731 nan 8.230 nan 0.000 0.481 457 D N -0.924 119.508 120.400 0.054 0.000 2.362 457 D HA 0.153 4.795 4.640 0.004 0.000 0.238 457 D C -0.320 175.974 176.300 -0.009 0.000 1.212 457 D CA 0.711 54.649 54.000 -0.104 0.000 0.902 457 D CB 0.116 40.743 40.800 -0.289 0.000 1.180 457 D HN 0.617 nan 8.370 nan 0.000 0.445 458 Y N 0.576 120.864 120.300 -0.021 0.000 4.032 458 Y HA -0.279 4.273 4.550 0.003 0.000 0.230 458 Y C 1.088 176.912 175.900 -0.127 0.000 1.202 458 Y CA 0.648 58.710 58.100 -0.064 0.000 1.878 458 Y CB -2.320 36.102 38.460 -0.063 0.000 1.586 458 Y HN 0.690 nan 8.280 nan 0.000 0.673 459 N N -0.568 118.096 118.700 -0.061 0.000 2.754 459 N HA -0.211 4.531 4.740 0.004 0.000 0.248 459 N C -0.278 175.032 175.510 -0.334 0.000 1.093 459 N CA 1.419 54.245 53.050 -0.372 0.000 0.699 459 N CB -0.353 37.822 38.487 -0.520 0.000 1.016 459 N HN 0.576 nan 8.380 nan 0.000 0.552 460 K N 0.006 120.448 120.400 0.070 0.000 2.221 460 K HA 0.707 5.029 4.320 0.004 0.000 0.243 460 K C -0.475 176.335 176.600 0.349 0.000 0.968 460 K CA -0.604 55.794 56.287 0.186 0.000 0.846 460 K CB 2.940 35.489 32.500 0.082 0.000 1.141 460 K HN -0.031 nan 8.250 nan 0.000 0.434 461 V N 0.719 120.780 119.914 0.245 0.000 2.841 461 V HA 0.717 4.839 4.120 0.004 0.000 0.310 461 V C -1.565 174.489 176.094 -0.066 0.000 1.090 461 V CA -0.543 61.727 62.300 -0.050 0.000 0.930 461 V CB 1.873 33.467 31.823 -0.382 0.000 1.014 461 V HN 0.916 nan 8.190 nan 0.000 0.425 462 A N 6.646 129.361 122.820 -0.176 0.000 2.324 462 A HA 0.895 5.217 4.320 0.004 0.000 0.330 462 A C -0.827 176.786 177.584 0.048 0.000 1.165 462 A CA -0.600 51.414 52.037 -0.038 0.000 0.813 462 A CB 0.862 19.735 19.000 -0.213 0.000 1.197 462 A HN 0.798 nan 8.150 nan 0.000 0.484 463 I N 1.761 122.474 120.570 0.238 0.000 2.418 463 I HA 0.385 4.558 4.170 0.004 0.000 0.287 463 I C -0.049 176.281 176.117 0.356 0.000 1.008 463 I CA -0.337 61.088 61.300 0.208 0.000 1.104 463 I CB 1.851 39.822 38.000 -0.049 0.000 1.264 463 I HN 0.677 nan 8.210 nan 0.000 0.438 464 K N 5.853 126.447 120.400 0.324 0.000 2.270 464 K HA 0.802 5.124 4.320 0.004 0.000 0.255 464 K C -1.793 174.922 176.600 0.191 0.000 0.936 464 K CA -0.647 55.686 56.287 0.076 0.000 0.809 464 K CB 2.667 35.084 32.500 -0.140 0.000 1.131 464 K HN 0.405 nan 8.250 nan 0.000 0.427 465 V N 3.132 123.085 119.914 0.065 0.000 2.817 465 V HA 0.521 4.643 4.120 0.004 0.000 0.303 465 V C 0.026 176.093 176.094 -0.045 0.000 1.151 465 V CA 0.531 62.799 62.300 -0.052 0.000 0.929 465 V CB 1.489 33.154 31.823 -0.264 0.000 1.030 465 V HN 1.018 nan 8.190 nan 0.000 0.427 466 G N 4.260 113.039 108.800 -0.036 0.000 2.341 466 G HA2 0.043 4.005 3.960 0.004 0.000 0.292 466 G HA3 0.043 4.005 3.960 0.004 0.000 0.292 466 G C 1.484 176.367 174.900 -0.029 0.000 1.021 466 G CA 1.184 46.267 45.100 -0.028 0.000 0.905 466 G HN 2.702 nan 8.290 nan 0.000 0.508 467 G N -2.044 106.731 108.800 -0.042 0.000 2.162 467 G HA2 -0.263 3.699 3.960 0.004 0.000 0.260 467 G HA3 -0.263 3.699 3.960 0.004 0.000 0.260 467 G C 0.460 175.276 174.900 -0.139 0.000 0.976 467 G CA 1.112 46.163 45.100 -0.082 0.000 0.655 467 G HN 0.990 nan 8.290 nan 0.000 0.533 468 R N -1.013 119.401 120.500 -0.143 0.000 2.803 468 R HA 0.635 4.977 4.340 0.004 0.000 0.276 468 R C -0.767 175.426 176.300 -0.178 0.000 0.978 468 R CA -0.864 55.169 56.100 -0.111 0.000 0.939 468 R CB 0.946 31.252 30.300 0.010 0.000 1.179 468 R HN 0.164 nan 8.270 nan 0.000 0.472 469 Y N 0.529 120.892 120.300 0.105 0.000 2.376 469 Y HA 0.290 4.843 4.550 0.005 0.000 0.325 469 Y C 0.551 176.541 175.900 0.151 0.000 1.199 469 Y CA -0.856 57.321 58.100 0.129 0.000 1.206 469 Y CB 0.775 39.289 38.460 0.091 0.000 1.229 469 Y HN 0.212 nan 8.280 nan 0.000 0.480 470 L N 3.787 125.226 121.223 0.359 0.000 2.453 470 L HA 0.189 4.531 4.340 0.004 0.000 0.272 470 L C -0.103 177.020 176.870 0.421 0.000 1.182 470 L CA -0.136 54.887 54.840 0.305 0.000 0.858 470 L CB -0.125 42.043 42.059 0.182 0.000 1.120 470 L HN 0.688 nan 8.230 nan 0.000 0.474 471 K N 1.264 121.855 120.400 0.318 0.000 2.536 471 K HA 0.768 5.090 4.320 0.004 0.000 0.269 471 K C -0.330 176.427 176.600 0.260 0.000 0.965 471 K CA -1.032 55.436 56.287 0.302 0.000 0.860 471 K CB 1.214 33.791 32.500 0.128 0.000 1.423 471 K HN 0.506 nan 8.250 nan 0.000 0.438 472 G N 1.612 110.560 108.800 0.246 0.000 2.364 472 G HA2 0.206 4.168 3.960 0.004 0.000 0.267 472 G HA3 0.206 4.168 3.960 0.004 0.000 0.267 472 G C -0.367 174.581 174.900 0.082 0.000 1.233 472 G CA -0.207 44.990 45.100 0.161 0.000 0.885 472 G HN 0.756 nan 8.290 nan 0.000 0.490 473 D N 0.486 120.900 120.400 0.023 0.000 2.433 473 D HA 0.036 4.678 4.640 0.004 0.000 0.255 473 D C 1.537 177.798 176.300 -0.065 0.000 1.226 473 D CA -0.316 53.680 54.000 -0.007 0.000 1.015 473 D CB 0.060 40.831 40.800 -0.048 0.000 1.091 473 D HN 0.642 nan 8.370 nan 0.000 0.527 474 H N -1.761 117.325 119.070 0.027 0.000 2.431 474 H HA -0.067 4.491 4.556 0.004 0.000 0.297 474 H C 1.438 176.768 175.328 0.004 0.000 1.115 474 H CA 2.048 58.103 56.048 0.012 0.000 1.277 474 H CB -0.379 29.386 29.762 0.004 0.000 1.372 474 H HN 0.369 nan 8.280 nan 0.000 0.516 475 A N -0.047 122.404 122.820 -0.615 0.000 2.275 475 A HA 0.427 4.749 4.320 0.004 0.000 0.212 475 A C 2.189 179.684 177.584 -0.147 0.000 1.201 475 A CA 0.547 52.393 52.037 -0.317 0.000 0.843 475 A CB -0.521 18.245 19.000 -0.389 0.000 0.873 475 A HN 0.989 nan 8.150 nan 0.000 0.492 476 G N -1.410 107.326 108.800 -0.107 0.000 2.157 476 G HA2 -0.197 3.766 3.960 0.004 0.000 0.248 476 G HA3 -0.197 3.766 3.960 0.004 0.000 0.248 476 G C 0.170 175.059 174.900 -0.018 0.000 0.979 476 G CA 0.135 45.224 45.100 -0.018 0.000 0.650 476 G HN 0.746 nan 8.290 nan 0.000 0.529 477 V N 1.355 121.227 119.914 -0.069 0.000 2.583 477 V HA 0.533 4.655 4.120 0.004 0.000 0.287 477 V C 0.898 176.964 176.094 -0.046 0.000 1.051 477 V CA -0.560 61.702 62.300 -0.064 0.000 1.010 477 V CB 1.598 33.371 31.823 -0.083 0.000 0.988 477 V HN 0.432 nan 8.190 nan 0.000 0.478 478 L N 7.095 128.268 121.223 -0.083 0.000 2.361 478 L HA 0.364 4.706 4.340 0.004 0.000 0.278 478 L C 0.032 176.851 176.870 -0.084 0.000 1.113 478 L CA 0.778 55.557 54.840 -0.101 0.000 0.849 478 L CB -0.132 41.755 42.059 -0.286 0.000 1.155 478 L HN 0.561 nan 8.230 nan 0.000 0.452 479 K N 4.505 124.900 120.400 -0.008 0.000 2.422 479 K HA 0.570 4.892 4.320 0.004 0.000 0.251 479 K C -0.905 175.732 176.600 0.062 0.000 0.933 479 K CA -0.700 55.595 56.287 0.014 0.000 0.798 479 K CB 2.118 34.633 32.500 0.026 0.000 1.238 479 K HN 0.583 nan 8.250 nan 0.000 0.428 480 A N 1.633 124.493 122.820 0.066 0.000 3.056 480 A HA 0.160 4.482 4.320 0.004 0.000 0.274 480 A C 0.735 178.367 177.584 0.080 0.000 1.661 480 A CA -0.023 52.073 52.037 0.098 0.000 1.363 480 A CB -0.761 18.298 19.000 0.098 0.000 1.139 480 A HN 0.680 nan 8.150 nan 0.000 0.598 481 S N -0.433 115.325 115.700 0.097 0.000 2.728 481 S HA 0.479 4.951 4.470 0.004 0.000 0.257 481 S C 0.726 175.387 174.600 0.102 0.000 1.060 481 S CA 0.520 58.770 58.200 0.083 0.000 1.126 481 S CB -0.078 63.164 63.200 0.071 0.000 1.099 481 S HN 1.149 nan 8.310 nan 0.000 0.617 482 A N 1.783 124.690 122.820 0.146 0.000 2.366 482 A HA 0.541 4.863 4.320 0.004 0.000 0.272 482 A C 0.756 178.473 177.584 0.221 0.000 1.135 482 A CA -0.399 51.739 52.037 0.168 0.000 0.804 482 A CB 0.294 19.401 19.000 0.179 0.000 1.064 482 A HN 0.466 nan 8.150 nan 0.000 0.499 483 E N 0.640 120.942 120.200 0.170 0.000 2.385 483 E HA 0.015 4.367 4.350 0.004 0.000 0.194 483 E C 0.595 177.351 176.600 0.259 0.000 1.013 483 E CA 1.106 57.614 56.400 0.181 0.000 0.866 483 E CB 0.203 29.967 29.700 0.106 0.000 0.832 483 E HN 0.843 nan 8.360 nan 0.000 0.500 484 T N -2.823 111.842 114.554 0.185 0.000 2.883 484 T HA 0.444 4.796 4.350 0.004 0.000 0.296 484 T C -0.364 174.216 174.700 -0.200 0.000 1.117 484 T CA -0.965 61.159 62.100 0.041 0.000 1.006 484 T CB 1.918 70.788 68.868 0.003 0.000 1.191 484 T HN -0.217 nan 8.240 nan 0.000 0.508 485 V N 3.499 123.180 119.914 -0.388 0.000 2.389 485 V HA 0.504 4.626 4.120 0.004 0.000 0.264 485 V C -0.212 175.733 176.094 -0.248 0.000 1.049 485 V CA -0.144 61.871 62.300 -0.475 0.000 0.932 485 V CB -0.200 31.305 31.823 -0.529 0.000 1.011 485 V HN 1.091 nan 8.190 nan 0.000 0.475 486 D N 4.920 125.187 120.400 -0.221 0.000 2.744 486 D HA 0.431 5.073 4.640 0.004 0.000 0.304 486 D C -2.491 173.680 176.300 -0.215 0.000 1.179 486 D CA -1.950 51.948 54.000 -0.170 0.000 1.024 486 D CB 1.281 42.010 40.800 -0.118 0.000 1.453 486 D HN 0.071 nan 8.370 nan 0.000 0.529 487 P HA -0.051 nan 4.420 nan 0.000 0.217 487 P C 1.071 178.159 177.300 -0.354 0.000 1.148 487 P CA 2.696 65.640 63.100 -0.260 0.000 0.828 487 P CB -0.015 31.554 31.700 -0.219 0.000 0.783 488 A N -0.741 121.906 122.820 -0.289 0.000 2.119 488 A HA -0.014 4.308 4.320 0.004 0.000 0.216 488 A C 1.751 179.097 177.584 -0.396 0.000 1.152 488 A CA 1.401 53.253 52.037 -0.308 0.000 0.708 488 A CB -0.805 18.109 19.000 -0.144 0.000 0.805 488 A HN 0.307 nan 8.150 nan 0.000 0.460 489 S N -1.180 114.298 115.700 -0.369 0.000 2.664 489 S HA 0.601 5.073 4.470 0.004 0.000 0.245 489 S C -0.168 174.142 174.600 -0.484 0.000 1.019 489 S CA -0.500 57.517 58.200 -0.306 0.000 0.996 489 S CB -0.393 62.756 63.200 -0.085 0.000 0.878 489 S HN 0.224 nan 8.310 nan 0.000 0.493 490 L N 1.438 122.220 121.223 -0.736 0.000 2.346 490 L HA 0.693 5.035 4.340 0.004 0.000 0.274 490 L C -1.385 174.963 176.870 -0.870 0.000 1.007 490 L CA -0.804 53.674 54.840 -0.603 0.000 0.818 490 L CB 1.601 43.464 42.059 -0.326 0.000 1.284 490 L HN 0.375 nan 8.230 nan 0.000 0.424 491 W N 1.442 122.740 121.300 -0.003 0.000 2.839 491 W HA 0.426 5.089 4.660 0.005 0.000 0.334 491 W C -0.238 176.366 176.519 0.142 0.000 1.064 491 W CA -0.461 56.939 57.345 0.093 0.000 1.236 491 W CB 1.458 31.014 29.460 0.159 0.000 1.405 491 W HN 0.342 nan 8.180 nan 0.000 0.478 492 E N 3.417 123.796 120.200 0.298 0.000 2.289 492 E HA 0.237 4.589 4.350 0.004 0.000 0.278 492 E C -1.002 175.674 176.600 0.128 0.000 1.032 492 E CA -0.374 56.096 56.400 0.118 0.000 0.854 492 E CB 0.789 30.507 29.700 0.029 0.000 1.046 492 E HN 0.480 nan 8.360 nan 0.000 0.409 493 Y N 0.000 120.192 120.300 -0.180 0.000 2.660 493 Y HA 0.000 4.553 4.550 0.004 0.000 0.201 493 Y CA 0.000 57.906 58.100 -0.324 0.000 1.940 493 Y CB 0.000 38.415 38.460 -0.075 0.000 1.050 493 Y HN 0.000 nan 8.280 nan 0.000 0.758