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 3mmc_1_E DATA FIRST_RESID 4 DATA SEQUENCE EGVKTDFGPP YFRDLLHPVI AKNYGKWKYH EVVKPGVIKR VAESGDVIYV DATA SEQUENCE VRFGTPRLLS IYTVRELCDI ADKYSDGYLR WTSRNNVEFF VTDESKIDDL DATA SEQUENCE INEVQERVGF PCGGTWDAVK GEYGLSNIVH TQGWIHCHTP AIDASGIVKA DATA SEQUENCE VMDELYEYFT DHKLPAMCRI SLACCANMCG AVHASDIAIV GIHRTPPIPN DATA SEQUENCE DEAIRKTcEI PSTVAACPTG ALKPDMKNKT IKVDVEKCMY CGNCYTMcPG DATA SEQUENCE MPLFDPENDG AAIMVGGKLS EARRMPELSK VVVPWVPNEP PRWPTLVKYV DATA SEQUENCE KQILEAWAAN ANKHERLIEW VDRIGWERFF ELTGLEFTQH LIDDYRITPY DATA SEQUENCE FYSEFRASTQ FKW 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.597 176.600 -0.005 0.000 1.382 4 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 4 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 5 G N 1.437 110.236 108.800 -0.002 0.000 2.757 5 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 5 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 5 G C -0.338 174.566 174.900 0.006 0.000 1.452 5 G CA -0.192 44.911 45.100 0.005 0.000 0.922 5 G HN 0.521 nan 8.290 nan 0.000 0.588 6 V N 3.364 123.288 119.914 0.016 0.000 2.540 6 V HA 0.135 4.255 4.120 -0.000 0.000 0.297 6 V C 0.946 177.065 176.094 0.041 0.000 1.024 6 V CA 0.112 62.427 62.300 0.026 0.000 1.105 6 V CB 0.919 32.767 31.823 0.040 0.000 0.938 6 V HN 0.615 nan 8.190 nan 0.000 0.482 7 K N 4.440 124.855 120.400 0.025 0.000 2.339 7 K HA 0.431 4.751 4.320 -0.000 0.000 0.286 7 K C 0.319 177.066 176.600 0.245 0.000 1.050 7 K CA -0.039 56.277 56.287 0.048 0.000 0.956 7 K CB 1.199 33.623 32.500 -0.127 0.000 0.990 7 K HN 0.952 nan 8.250 nan 0.000 0.475 8 T N -2.145 112.589 114.554 0.299 0.000 2.864 8 T HA 0.341 4.691 4.350 -0.000 0.000 0.289 8 T C -0.621 174.242 174.700 0.271 0.000 1.082 8 T CA -0.920 61.368 62.100 0.313 0.000 1.009 8 T CB 1.106 70.055 68.868 0.134 0.000 1.234 8 T HN 0.565 nan 8.240 nan 0.000 0.526 9 D N -0.197 120.225 120.400 0.038 0.000 2.708 9 D HA -0.161 4.479 4.640 -0.000 0.000 0.236 9 D C 0.091 176.413 176.300 0.036 0.000 1.146 9 D CA 1.235 55.222 54.000 -0.022 0.000 0.662 9 D CB -1.695 39.121 40.800 0.026 0.000 1.059 9 D HN 0.647 nan 8.370 nan 0.000 0.428 10 F N -1.998 117.963 119.950 0.018 0.000 2.678 10 F HA 0.486 5.013 4.527 -0.000 0.000 0.305 10 F C 1.527 177.346 175.800 0.031 0.000 1.090 10 F CA 0.093 58.105 58.000 0.020 0.000 1.272 10 F CB 0.057 39.067 39.000 0.017 0.000 1.060 10 F HN 0.199 nan 8.300 nan 0.000 0.576 11 G N 1.901 110.482 108.800 -0.364 0.000 2.752 11 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.234 11 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.234 11 G C -2.475 172.366 174.900 -0.098 0.000 1.367 11 G CA -0.633 44.355 45.100 -0.188 0.000 0.879 11 G HN 0.377 nan 8.290 nan 0.000 0.563 12 P HA 0.397 nan 4.420 nan 0.000 0.274 12 P C -2.236 175.165 177.300 0.169 0.000 1.246 12 P CA -0.907 62.246 63.100 0.088 0.000 0.795 12 P CB -0.192 31.564 31.700 0.094 0.000 1.006 13 P HA 0.040 nan 4.420 nan 0.000 0.269 13 P C -0.427 177.021 177.300 0.247 0.000 1.209 13 P CA -0.067 63.155 63.100 0.203 0.000 0.776 13 P CB 0.127 31.927 31.700 0.168 0.000 0.876 14 Y N 3.293 123.639 120.300 0.077 0.000 2.721 14 Y HA -0.059 4.491 4.550 -0.000 0.000 0.329 14 Y C 1.486 177.393 175.900 0.011 0.000 1.211 14 Y CA -0.617 57.496 58.100 0.021 0.000 1.512 14 Y CB -0.079 38.331 38.460 -0.084 0.000 1.249 14 Y HN 0.396 nan 8.280 nan 0.000 0.549 15 F N 3.588 123.373 119.950 -0.275 0.000 2.234 15 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 15 F C 2.062 177.648 175.800 -0.356 0.000 1.087 15 F CA 1.461 59.322 58.000 -0.232 0.000 1.340 15 F CB -0.479 38.434 39.000 -0.146 0.000 1.031 15 F HN 0.467 nan 8.300 nan 0.000 0.500 16 R N 0.677 120.168 120.500 -1.681 0.000 2.115 16 R HA -0.131 4.208 4.340 -0.000 0.000 0.230 16 R C 1.261 177.275 176.300 -0.477 0.000 1.111 16 R CA 1.675 57.072 56.100 -1.171 0.000 0.976 16 R CB -0.452 28.954 30.300 -1.489 0.000 0.870 16 R HN 0.275 nan 8.270 nan 0.000 0.445 17 D N 0.027 120.233 120.400 -0.325 0.000 2.348 17 D HA -0.071 4.569 4.640 -0.000 0.000 0.216 17 D C 1.074 177.403 176.300 0.048 0.000 0.970 17 D CA 0.806 54.766 54.000 -0.067 0.000 0.889 17 D CB 0.248 41.065 40.800 0.029 0.000 0.912 17 D HN 0.308 nan 8.370 nan 0.000 0.524 18 L N 0.029 121.290 121.223 0.063 0.000 2.728 18 L HA 0.224 4.564 4.340 -0.000 0.000 0.238 18 L C 0.412 177.467 176.870 0.309 0.000 1.143 18 L CA -0.079 54.917 54.840 0.260 0.000 0.937 18 L CB 0.286 42.480 42.059 0.224 0.000 1.225 18 L HN -0.177 nan 8.230 nan 0.000 0.507 19 L N -0.929 120.316 121.223 0.037 0.000 2.421 19 L HA 0.260 4.600 4.340 -0.000 0.000 0.263 19 L C 0.621 177.116 176.870 -0.624 0.000 1.122 19 L CA -0.622 54.141 54.840 -0.129 0.000 0.804 19 L CB 0.410 42.424 42.059 -0.074 0.000 1.150 19 L HN 0.049 nan 8.230 nan 0.000 0.457 20 H N 2.997 121.620 119.070 -0.744 0.000 2.803 20 H HA 0.069 4.625 4.556 -0.000 0.000 0.330 20 H C -1.876 173.190 175.328 -0.437 0.000 1.057 20 H CA -1.344 54.195 56.048 -0.848 0.000 1.458 20 H CB 1.723 31.246 29.762 -0.399 0.000 1.470 20 H HN 0.334 nan 8.280 nan 0.000 0.560 21 P HA -0.273 nan 4.420 nan 0.000 0.222 21 P C 1.752 178.930 177.300 -0.204 0.000 1.159 21 P CA 1.297 64.147 63.100 -0.417 0.000 0.920 21 P CB 0.176 31.621 31.700 -0.424 0.000 0.793 22 V N -1.022 118.842 119.914 -0.083 0.000 2.358 22 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 22 V C 2.497 178.634 176.094 0.072 0.000 1.047 22 V CA 1.492 63.832 62.300 0.066 0.000 1.035 22 V CB -1.008 30.946 31.823 0.218 0.000 0.658 22 V HN 0.034 nan 8.190 nan 0.000 0.452 23 I N 0.444 121.102 120.570 0.146 0.000 2.127 23 I HA -0.280 3.889 4.170 -0.000 0.000 0.241 23 I C 2.708 178.898 176.117 0.123 0.000 1.075 23 I CA 1.649 63.058 61.300 0.182 0.000 1.334 23 I CB -0.635 37.357 38.000 -0.013 0.000 1.040 23 I HN 0.294 nan 8.210 nan 0.000 0.405 24 A N 0.693 123.517 122.820 0.007 0.000 1.892 24 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 24 A C 2.388 179.957 177.584 -0.026 0.000 1.188 24 A CA 2.273 54.296 52.037 -0.022 0.000 0.631 24 A CB -0.696 18.235 19.000 -0.116 0.000 0.822 24 A HN 0.403 nan 8.150 nan 0.000 0.447 25 K N -0.702 119.656 120.400 -0.071 0.000 2.152 25 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 25 K C 0.487 176.994 176.600 -0.155 0.000 1.048 25 K CA 1.600 57.827 56.287 -0.100 0.000 0.933 25 K CB -0.135 32.303 32.500 -0.103 0.000 0.721 25 K HN 0.469 nan 8.250 nan 0.000 0.447 26 N N 0.190 118.735 118.700 -0.259 0.000 2.328 26 N HA -0.028 4.712 4.740 -0.000 0.000 0.247 26 N C -1.128 174.047 175.510 -0.558 0.000 1.165 26 N CA -0.215 52.509 53.050 -0.543 0.000 0.873 26 N CB 0.360 38.246 38.487 -1.001 0.000 1.125 26 N HN 0.161 nan 8.380 nan 0.000 0.513 27 Y N 1.459 121.601 120.300 -0.264 0.000 2.804 27 Y HA 0.001 4.551 4.550 -0.000 0.000 0.338 27 Y C 1.598 177.446 175.900 -0.086 0.000 1.252 27 Y CA 1.167 59.224 58.100 -0.072 0.000 1.576 27 Y CB -0.002 38.458 38.460 0.001 0.000 1.223 27 Y HN 0.462 nan 8.280 nan 0.000 0.536 28 G N 4.398 113.018 108.800 -0.300 0.000 2.166 28 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 28 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 28 G C 0.477 175.301 174.900 -0.127 0.000 0.986 28 G CA 0.537 45.541 45.100 -0.160 0.000 0.683 28 G HN 0.655 nan 8.290 nan 0.000 0.527 29 K N -0.785 119.423 120.400 -0.321 0.000 2.896 29 K HA 0.306 4.626 4.320 -0.000 0.000 0.210 29 K C -0.033 176.348 176.600 -0.364 0.000 1.116 29 K CA -0.733 55.381 56.287 -0.289 0.000 1.050 29 K CB 0.382 32.719 32.500 -0.272 0.000 0.812 29 K HN 0.416 nan 8.250 nan 0.000 0.462 30 W N 0.769 122.022 121.300 -0.079 0.000 2.237 30 W HA 0.260 4.920 4.660 -0.000 0.000 0.335 30 W C 1.413 177.896 176.519 -0.060 0.000 1.230 30 W CA -0.482 56.808 57.345 -0.092 0.000 1.253 30 W CB 0.814 30.209 29.460 -0.109 0.000 1.129 30 W HN -0.008 nan 8.180 nan 0.000 0.590 31 K N 0.581 121.081 120.400 0.167 0.000 2.240 31 K HA 0.089 4.409 4.320 -0.000 0.000 0.202 31 K C -0.805 175.946 176.600 0.251 0.000 1.053 31 K CA 0.532 56.906 56.287 0.145 0.000 0.973 31 K CB 0.488 33.049 32.500 0.102 0.000 0.924 31 K HN 0.533 nan 8.250 nan 0.000 0.477 32 Y N -1.134 119.220 120.300 0.090 0.000 2.620 32 Y HA 0.317 4.867 4.550 -0.000 0.000 0.331 32 Y C -1.131 174.777 175.900 0.014 0.000 1.173 32 Y CA -1.557 56.558 58.100 0.024 0.000 1.076 32 Y CB 0.346 38.778 38.460 -0.046 0.000 1.336 32 Y HN 0.003 nan 8.280 nan 0.000 0.459 33 H N 0.785 119.886 119.070 0.052 0.000 2.567 33 H HA 0.764 5.320 4.556 -0.000 0.000 0.345 33 H C -1.505 173.852 175.328 0.047 0.000 1.169 33 H CA -0.761 55.243 56.048 -0.072 0.000 1.227 33 H CB 2.609 32.276 29.762 -0.158 0.000 1.607 33 H HN 0.948 nan 8.280 nan 0.000 0.534 34 E N 2.377 122.565 120.200 -0.021 0.000 2.313 34 E HA 0.229 4.579 4.350 -0.000 0.000 0.280 34 E C -1.421 175.188 176.600 0.014 0.000 0.898 34 E CA -0.677 55.701 56.400 -0.036 0.000 0.803 34 E CB 2.249 31.984 29.700 0.058 0.000 1.286 34 E HN 0.468 nan 8.360 nan 0.000 0.401 35 V N 5.678 125.595 119.914 0.005 0.000 2.377 35 V HA -0.019 4.100 4.120 -0.000 0.000 0.254 35 V C 1.506 177.612 176.094 0.020 0.000 1.060 35 V CA 0.072 62.370 62.300 -0.003 0.000 1.068 35 V CB 0.167 31.956 31.823 -0.057 0.000 1.113 35 V HN 0.620 nan 8.190 nan 0.000 0.484 36 V N 4.500 124.441 119.914 0.045 0.000 2.220 36 V HA -0.154 3.966 4.120 -0.000 0.000 0.242 36 V C 1.034 177.148 176.094 0.033 0.000 1.041 36 V CA 2.018 64.352 62.300 0.056 0.000 0.990 36 V CB -0.694 31.183 31.823 0.091 0.000 0.634 36 V HN 1.010 nan 8.190 nan 0.000 0.452 37 K N 0.046 120.455 120.400 0.015 0.000 2.197 37 K HA 0.539 4.859 4.320 -0.000 0.000 0.247 37 K C -3.177 173.402 176.600 -0.036 0.000 1.077 37 K CA -2.177 54.104 56.287 -0.009 0.000 0.882 37 K CB 0.891 33.362 32.500 -0.047 0.000 1.396 37 K HN -0.018 nan 8.250 nan 0.000 0.482 38 P HA 0.103 nan 4.420 nan 0.000 0.271 38 P C 0.195 177.341 177.300 -0.256 0.000 1.220 38 P CA 0.906 63.756 63.100 -0.416 0.000 0.768 38 P CB 0.757 32.014 31.700 -0.738 0.000 0.848 39 G N 1.537 110.203 108.800 -0.224 0.000 2.176 39 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.253 39 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.253 39 G C -0.162 174.587 174.900 -0.251 0.000 0.979 39 G CA -0.091 44.844 45.100 -0.274 0.000 0.641 39 G HN 0.524 nan 8.290 nan 0.000 0.530 40 V N 1.728 121.551 119.914 -0.152 0.000 2.482 40 V HA 0.623 4.743 4.120 -0.000 0.000 0.295 40 V C 0.100 176.174 176.094 -0.034 0.000 1.026 40 V CA -0.752 61.497 62.300 -0.085 0.000 0.856 40 V CB 1.764 33.560 31.823 -0.045 0.000 1.001 40 V HN 0.300 nan 8.190 nan 0.000 0.424 41 I N 4.228 124.772 120.570 -0.043 0.000 2.406 41 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 41 I C -0.039 176.055 176.117 -0.039 0.000 0.999 41 I CA -0.670 60.597 61.300 -0.054 0.000 1.124 41 I CB 1.965 39.874 38.000 -0.150 0.000 1.289 41 I HN 0.499 nan 8.210 nan 0.000 0.441 42 K N 7.094 127.461 120.400 -0.056 0.000 2.183 42 K HA 0.495 4.815 4.320 -0.000 0.000 0.274 42 K C -0.752 175.692 176.600 -0.260 0.000 1.009 42 K CA -0.616 55.513 56.287 -0.263 0.000 0.888 42 K CB 1.017 33.375 32.500 -0.237 0.000 1.078 42 K HN 0.601 nan 8.250 nan 0.000 0.459 43 R N 2.767 123.056 120.500 -0.351 0.000 2.437 43 R HA 0.367 4.707 4.340 -0.000 0.000 0.310 43 R C -1.033 175.146 176.300 -0.203 0.000 0.955 43 R CA -0.865 55.043 56.100 -0.320 0.000 0.851 43 R CB 1.950 31.919 30.300 -0.550 0.000 1.161 43 R HN 0.261 nan 8.270 nan 0.000 0.446 44 V N 2.436 122.185 119.914 -0.275 0.000 2.417 44 V HA 0.501 4.621 4.120 -0.000 0.000 0.291 44 V C 0.223 176.293 176.094 -0.040 0.000 1.024 44 V CA -0.824 61.306 62.300 -0.282 0.000 0.861 44 V CB 1.575 32.939 31.823 -0.763 0.000 0.985 44 V HN 0.902 nan 8.190 nan 0.000 0.436 45 A N 2.965 125.786 122.820 0.003 0.000 2.293 45 A HA 0.522 4.841 4.320 -0.000 0.000 0.302 45 A C 0.989 178.498 177.584 -0.124 0.000 1.119 45 A CA -0.372 51.580 52.037 -0.142 0.000 0.823 45 A CB 0.368 19.117 19.000 -0.419 0.000 1.097 45 A HN 0.946 nan 8.150 nan 0.000 0.491 46 E N 0.740 120.866 120.200 -0.124 0.000 2.114 46 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 46 E C 1.969 178.525 176.600 -0.073 0.000 1.008 46 E CA 2.005 58.364 56.400 -0.069 0.000 0.810 46 E CB -0.124 29.535 29.700 -0.067 0.000 0.739 46 E HN 0.843 nan 8.360 nan 0.000 0.456 47 S N -0.880 114.749 115.700 -0.118 0.000 2.595 47 S HA 0.039 4.509 4.470 -0.000 0.000 0.235 47 S C 1.633 176.192 174.600 -0.067 0.000 0.974 47 S CA 0.571 58.716 58.200 -0.092 0.000 0.942 47 S CB 0.086 63.216 63.200 -0.117 0.000 0.766 47 S HN 0.454 nan 8.310 nan 0.000 0.536 48 G N 0.698 109.460 108.800 -0.065 0.000 2.176 48 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.253 48 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.253 48 G C -0.369 174.508 174.900 -0.039 0.000 0.979 48 G CA 0.100 45.178 45.100 -0.037 0.000 0.641 48 G HN 0.584 nan 8.290 nan 0.000 0.530 49 D N 0.035 120.399 120.400 -0.061 0.000 2.341 49 D HA 0.480 5.120 4.640 -0.000 0.000 0.245 49 D C 0.226 176.518 176.300 -0.014 0.000 1.106 49 D CA 0.172 54.151 54.000 -0.035 0.000 0.905 49 D CB 2.126 42.895 40.800 -0.051 0.000 1.202 49 D HN 0.115 nan 8.370 nan 0.000 0.426 50 V N 2.972 122.890 119.914 0.006 0.000 2.487 50 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 50 V C 0.043 176.113 176.094 -0.041 0.000 1.028 50 V CA -0.712 61.555 62.300 -0.054 0.000 0.860 50 V CB 1.948 33.721 31.823 -0.083 0.000 0.991 50 V HN 0.406 nan 8.190 nan 0.000 0.427 51 I N 3.811 124.310 120.570 -0.118 0.000 2.785 51 I HA 0.583 4.753 4.170 -0.000 0.000 0.302 51 I C -1.642 174.285 176.117 -0.316 0.000 1.069 51 I CA -0.752 60.497 61.300 -0.084 0.000 1.045 51 I CB 2.692 40.725 38.000 0.055 0.000 1.236 51 I HN 0.591 nan 8.210 nan 0.000 0.429 52 Y N 5.396 125.714 120.300 0.030 0.000 2.447 52 Y HA 0.411 4.961 4.550 -0.000 0.000 0.325 52 Y C -0.381 175.530 175.900 0.017 0.000 0.976 52 Y CA -0.791 57.313 58.100 0.006 0.000 1.280 52 Y CB 1.547 40.015 38.460 0.013 0.000 1.104 52 Y HN 0.099 nan 8.280 nan 0.000 0.486 53 V N 4.785 124.749 119.914 0.082 0.000 2.508 53 V HA 0.198 4.318 4.120 -0.000 0.000 0.281 53 V C -0.044 176.030 176.094 -0.034 0.000 1.041 53 V CA -0.523 61.811 62.300 0.056 0.000 1.016 53 V CB 0.606 32.419 31.823 -0.016 0.000 0.984 53 V HN 0.440 nan 8.190 nan 0.000 0.478 54 V N 5.654 125.520 119.914 -0.081 0.000 2.349 54 V HA 0.462 4.582 4.120 -0.000 0.000 0.284 54 V C 0.094 175.913 176.094 -0.459 0.000 1.014 54 V CA -0.741 61.411 62.300 -0.247 0.000 0.826 54 V CB 1.174 32.899 31.823 -0.163 0.000 1.009 54 V HN 0.859 nan 8.190 nan 0.000 0.431 55 R N 3.861 124.027 120.500 -0.557 0.000 2.312 55 R HA 0.714 5.054 4.340 -0.000 0.000 0.311 55 R C -1.540 174.367 176.300 -0.654 0.000 1.004 55 R CA -0.299 55.531 56.100 -0.451 0.000 0.902 55 R CB 0.891 31.037 30.300 -0.256 0.000 1.073 55 R HN 0.570 nan 8.270 nan 0.000 0.457 56 F N 0.764 120.796 119.950 0.137 0.000 2.577 56 F HA 0.448 4.974 4.527 -0.000 0.000 0.318 56 F C 0.873 176.840 175.800 0.279 0.000 1.065 56 F CA -1.086 57.058 58.000 0.239 0.000 0.929 56 F CB 1.951 41.116 39.000 0.275 0.000 1.237 56 F HN 0.554 nan 8.300 nan 0.000 0.468 57 G N 0.595 109.715 108.800 0.533 0.000 2.370 57 G HA2 0.490 4.450 3.960 -0.000 0.000 0.272 57 G HA3 0.490 4.450 3.960 -0.000 0.000 0.272 57 G C -0.367 174.427 174.900 -0.176 0.000 1.208 57 G CA -0.318 44.901 45.100 0.199 0.000 0.856 57 G HN 0.734 nan 8.290 nan 0.000 0.500 58 T N -0.163 114.277 114.554 -0.191 0.000 2.948 58 T HA 0.675 5.025 4.350 -0.000 0.000 0.285 58 T C -2.047 172.472 174.700 -0.301 0.000 1.019 58 T CA -1.745 60.057 62.100 -0.498 0.000 1.013 58 T CB 2.665 71.549 68.868 0.028 0.000 1.117 58 T HN 0.241 nan 8.240 nan 0.000 0.533 59 P HA 0.290 nan 4.420 nan 0.000 0.243 59 P C 0.827 178.168 177.300 0.069 0.000 1.672 59 P CA -0.401 62.653 63.100 -0.077 0.000 1.000 59 P CB -0.067 31.593 31.700 -0.067 0.000 1.562 60 R N -1.164 119.392 120.500 0.095 0.000 1.256 60 R HA -0.249 4.091 4.340 -0.000 0.000 0.029 60 R C 0.356 176.695 176.300 0.065 0.000 0.960 60 R CA 1.549 57.697 56.100 0.081 0.000 1.873 60 R CB -1.862 28.447 30.300 0.015 0.000 0.236 60 R HN 0.271 nan 8.270 nan 0.000 0.696 61 L N 2.426 123.695 121.223 0.076 0.000 2.584 61 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 61 L C -0.857 176.080 176.870 0.113 0.000 1.195 61 L CA 0.421 55.303 54.840 0.070 0.000 0.920 61 L CB 0.387 42.493 42.059 0.080 0.000 1.173 61 L HN 0.213 nan 8.230 nan 0.000 0.489 62 L N 4.466 125.752 121.223 0.105 0.000 2.386 62 L HA 0.434 4.773 4.340 -0.000 0.000 0.271 62 L C -0.094 176.847 176.870 0.119 0.000 0.993 62 L CA 0.128 55.067 54.840 0.165 0.000 0.819 62 L CB 1.953 44.139 42.059 0.211 0.000 1.294 62 L HN 0.588 nan 8.230 nan 0.000 0.414 63 S N 1.927 117.718 115.700 0.152 0.000 2.565 63 S HA 0.227 4.697 4.470 -0.000 0.000 0.276 63 S C 1.602 176.252 174.600 0.083 0.000 1.326 63 S CA -0.410 57.875 58.200 0.141 0.000 1.045 63 S CB 0.342 63.676 63.200 0.224 0.000 0.918 63 S HN 0.482 nan 8.310 nan 0.000 0.505 64 I N 3.179 123.718 120.570 -0.053 0.000 2.423 64 I HA -0.075 4.095 4.170 -0.000 0.000 0.254 64 I C 1.388 177.387 176.117 -0.196 0.000 1.151 64 I CA 1.415 62.609 61.300 -0.176 0.000 1.421 64 I CB -0.870 36.947 38.000 -0.305 0.000 1.079 64 I HN 0.726 nan 8.210 nan 0.000 0.431 65 Y N 1.360 121.689 120.300 0.049 0.000 2.373 65 Y HA -0.075 4.475 4.550 -0.000 0.000 0.293 65 Y C 2.672 178.590 175.900 0.030 0.000 1.129 65 Y CA 1.424 59.546 58.100 0.036 0.000 1.226 65 Y CB -0.974 37.503 38.460 0.029 0.000 1.000 65 Y HN 0.147 nan 8.280 nan 0.000 0.549 66 T N -0.440 114.221 114.554 0.180 0.000 2.698 66 T HA -0.150 4.200 4.350 -0.000 0.000 0.260 66 T C 2.169 176.916 174.700 0.077 0.000 1.044 66 T CA 1.512 63.668 62.100 0.094 0.000 1.149 66 T CB -0.741 68.207 68.868 0.133 0.000 0.864 66 T HN 0.062 nan 8.240 nan 0.000 0.419 67 V N 1.866 121.860 119.914 0.133 0.000 2.313 67 V HA -0.279 3.841 4.120 -0.000 0.000 0.253 67 V C 2.647 178.807 176.094 0.111 0.000 1.070 67 V CA 1.790 64.191 62.300 0.168 0.000 1.057 67 V CB -0.628 31.285 31.823 0.149 0.000 0.653 67 V HN 0.401 nan 8.190 nan 0.000 0.450 68 R N -0.656 119.884 120.500 0.068 0.000 2.115 68 R HA -0.123 4.216 4.340 -0.000 0.000 0.226 68 R C 2.269 178.605 176.300 0.060 0.000 1.100 68 R CA 1.324 57.458 56.100 0.057 0.000 0.980 68 R CB -0.184 30.142 30.300 0.044 0.000 0.875 68 R HN 0.630 nan 8.270 nan 0.000 0.445 69 E N 0.508 120.738 120.200 0.049 0.000 2.158 69 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 69 E C 1.992 178.597 176.600 0.009 0.000 0.982 69 E CA 0.497 56.906 56.400 0.016 0.000 0.823 69 E CB 0.108 29.796 29.700 -0.019 0.000 0.766 69 E HN 0.241 nan 8.360 nan 0.000 0.468 70 L N 0.188 121.427 121.223 0.026 0.000 2.046 70 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 70 L C 2.490 179.461 176.870 0.168 0.000 1.077 70 L CA 0.734 55.638 54.840 0.106 0.000 0.747 70 L CB -0.430 41.691 42.059 0.103 0.000 0.896 70 L HN 0.332 nan 8.230 nan 0.000 0.432 71 C N -0.097 119.269 119.300 0.111 0.000 2.429 71 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 71 C C 2.396 177.442 174.990 0.093 0.000 1.262 71 C CA 0.618 59.694 59.018 0.097 0.000 1.733 71 C CB -0.767 27.015 27.740 0.070 0.000 2.010 71 C HN 0.532 nan 8.230 nan 0.000 0.483 72 D N 0.665 121.108 120.400 0.071 0.000 2.221 72 D HA -0.075 4.565 4.640 -0.000 0.000 0.204 72 D C 1.863 178.204 176.300 0.068 0.000 0.982 72 D CA 1.051 55.084 54.000 0.054 0.000 0.857 72 D CB -0.276 40.544 40.800 0.034 0.000 0.934 72 D HN 0.490 nan 8.370 nan 0.000 0.475 73 I N 0.427 121.051 120.570 0.090 0.000 2.277 73 I HA -0.152 4.018 4.170 -0.000 0.000 0.243 73 I C 2.345 178.588 176.117 0.210 0.000 1.094 73 I CA 0.726 62.081 61.300 0.092 0.000 1.393 73 I CB -0.149 37.801 38.000 -0.083 0.000 1.078 73 I HN -0.083 nan 8.210 nan 0.000 0.417 74 A N 0.282 123.303 122.820 0.337 0.000 2.019 74 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 74 A C 1.761 179.482 177.584 0.228 0.000 1.164 74 A CA 1.820 54.082 52.037 0.376 0.000 0.644 74 A CB -0.501 18.667 19.000 0.279 0.000 0.805 74 A HN 0.347 nan 8.150 nan 0.000 0.449 75 D N -0.973 119.510 120.400 0.138 0.000 2.347 75 D HA -0.022 4.618 4.640 -0.000 0.000 0.215 75 D C 1.736 178.069 176.300 0.055 0.000 0.976 75 D CA 0.928 54.978 54.000 0.082 0.000 0.884 75 D CB 0.103 40.929 40.800 0.044 0.000 0.915 75 D HN 0.599 nan 8.370 nan 0.000 0.526 76 K N -0.725 119.699 120.400 0.040 0.000 2.159 76 K HA 0.007 4.327 4.320 -0.000 0.000 0.210 76 K C 1.307 177.840 176.600 -0.112 0.000 1.026 76 K CA 0.298 56.514 56.287 -0.118 0.000 0.959 76 K CB 0.133 32.476 32.500 -0.261 0.000 0.890 76 K HN 0.000 nan 8.250 nan 0.000 0.459 77 Y N 0.155 120.491 120.300 0.060 0.000 2.482 77 Y HA 0.079 4.629 4.550 -0.000 0.000 0.270 77 Y C 0.903 176.893 175.900 0.150 0.000 1.152 77 Y CA 0.280 58.419 58.100 0.065 0.000 1.292 77 Y CB 0.898 39.345 38.460 -0.022 0.000 1.070 77 Y HN 0.113 nan 8.280 nan 0.000 0.528 78 S N -2.111 113.801 115.700 0.353 0.000 2.941 78 S HA 0.157 4.627 4.470 -0.000 0.000 0.248 78 S C -0.297 174.607 174.600 0.506 0.000 0.962 78 S CA -0.514 57.922 58.200 0.392 0.000 1.092 78 S CB -0.219 63.230 63.200 0.416 0.000 1.113 78 S HN 0.268 nan 8.310 nan 0.000 0.512 79 D N 1.524 122.182 120.400 0.430 0.000 2.931 79 D HA -0.187 4.453 4.640 -0.000 0.000 0.228 79 D C 1.057 177.589 176.300 0.387 0.000 1.180 79 D CA 2.074 56.338 54.000 0.440 0.000 0.784 79 D CB -1.507 39.605 40.800 0.519 0.000 1.093 79 D HN 1.498 nan 8.370 nan 0.000 0.421 80 G N -1.201 107.733 108.800 0.223 0.000 2.132 80 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.228 80 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.228 80 G C -0.200 174.550 174.900 -0.249 0.000 1.000 80 G CA 0.254 45.322 45.100 -0.053 0.000 0.693 80 G HN 0.442 nan 8.290 nan 0.000 0.515 81 Y N -0.783 119.672 120.300 0.258 0.000 2.524 81 Y HA 0.753 5.303 4.550 -0.000 0.000 0.347 81 Y C 0.432 176.413 175.900 0.134 0.000 1.005 81 Y CA -0.788 57.492 58.100 0.299 0.000 1.025 81 Y CB 2.087 40.853 38.460 0.510 0.000 1.275 81 Y HN 0.591 nan 8.280 nan 0.000 0.460 82 L N 0.645 122.001 121.223 0.221 0.000 2.869 82 L HA 0.814 5.154 4.340 -0.000 0.000 0.265 82 L C -1.500 175.331 176.870 -0.066 0.000 1.011 82 L CA -1.347 53.269 54.840 -0.373 0.000 0.913 82 L CB 2.620 44.251 42.059 -0.713 0.000 1.490 82 L HN 0.741 nan 8.230 nan 0.000 0.410 83 R N -0.404 119.931 120.500 -0.275 0.000 2.855 83 R HA 0.622 4.962 4.340 -0.000 0.000 0.266 83 R C -1.924 174.288 176.300 -0.146 0.000 1.034 83 R CA -0.852 55.274 56.100 0.043 0.000 0.944 83 R CB 1.857 32.318 30.300 0.269 0.000 1.219 83 R HN 0.715 nan 8.270 nan 0.000 0.474 84 W N 1.232 122.537 121.300 0.008 0.000 2.578 84 W HA 0.304 4.964 4.660 -0.000 0.000 0.353 84 W C 0.201 176.739 176.519 0.032 0.000 1.088 84 W CA -0.407 56.948 57.345 0.017 0.000 1.235 84 W CB 2.421 31.898 29.460 0.027 0.000 1.362 84 W HN 0.804 nan 8.180 nan 0.000 0.592 85 T N -1.659 113.040 114.554 0.241 0.000 2.880 85 T HA 0.163 4.513 4.350 -0.000 0.000 0.279 85 T C 1.054 175.855 174.700 0.169 0.000 0.990 85 T CA -0.175 62.023 62.100 0.163 0.000 0.938 85 T CB 1.242 70.181 68.868 0.118 0.000 1.206 85 T HN 0.326 nan 8.240 nan 0.000 0.573 86 S N -1.019 114.756 115.700 0.124 0.000 2.631 86 S HA 0.198 4.668 4.470 -0.000 0.000 0.217 86 S C 1.052 175.707 174.600 0.092 0.000 0.958 86 S CA -0.512 57.745 58.200 0.095 0.000 0.920 86 S CB -0.435 62.806 63.200 0.069 0.000 0.776 86 S HN 0.699 nan 8.310 nan 0.000 0.517 87 R N 1.312 121.887 120.500 0.126 0.000 2.662 87 R HA 0.304 4.644 4.340 -0.000 0.000 0.396 87 R C -0.418 175.978 176.300 0.159 0.000 1.096 87 R CA -0.244 55.931 56.100 0.125 0.000 1.081 87 R CB 0.013 30.398 30.300 0.141 0.000 1.382 87 R HN 0.301 nan 8.270 nan 0.000 0.580 88 N N 0.533 119.346 118.700 0.189 0.000 2.714 88 N HA -0.215 4.525 4.740 -0.000 0.000 0.250 88 N C -0.905 174.803 175.510 0.329 0.000 1.117 88 N CA 0.924 54.143 53.050 0.281 0.000 0.719 88 N CB -1.632 36.950 38.487 0.158 0.000 1.081 88 N HN 0.483 nan 8.380 nan 0.000 0.557 89 N N -0.145 118.705 118.700 0.252 0.000 2.530 89 N HA 0.361 5.101 4.740 -0.000 0.000 0.277 89 N C -0.136 175.384 175.510 0.016 0.000 1.168 89 N CA -0.417 52.743 53.050 0.183 0.000 0.979 89 N CB 1.743 40.334 38.487 0.173 0.000 1.141 89 N HN -0.004 nan 8.380 nan 0.000 0.459 90 V N 1.525 121.405 119.914 -0.057 0.000 2.439 90 V HA 0.196 4.316 4.120 -0.000 0.000 0.282 90 V C -0.567 175.410 176.094 -0.195 0.000 1.039 90 V CA -0.166 61.907 62.300 -0.380 0.000 0.913 90 V CB 0.967 32.611 31.823 -0.298 0.000 0.983 90 V HN 0.638 nan 8.190 nan 0.000 0.460 91 E N 5.732 125.663 120.200 -0.449 0.000 2.191 91 E HA 0.416 4.766 4.350 -0.000 0.000 0.263 91 E C -1.560 174.567 176.600 -0.788 0.000 0.881 91 E CA -0.347 55.814 56.400 -0.399 0.000 0.757 91 E CB 1.868 31.396 29.700 -0.287 0.000 1.147 91 E HN 0.605 nan 8.360 nan 0.000 0.414 92 F N 1.694 121.377 119.950 -0.447 0.000 2.440 92 F HA 0.448 4.975 4.527 -0.000 0.000 0.328 92 F C -0.069 175.427 175.800 -0.508 0.000 1.070 92 F CA -0.802 56.891 58.000 -0.511 0.000 1.011 92 F CB 0.757 39.688 39.000 -0.114 0.000 1.226 92 F HN 0.334 nan 8.300 nan 0.000 0.491 93 F N 1.758 121.794 119.950 0.145 0.000 2.366 93 F HA 0.529 5.055 4.527 -0.000 0.000 0.366 93 F C -0.452 175.327 175.800 -0.034 0.000 1.096 93 F CA -1.193 56.785 58.000 -0.037 0.000 1.060 93 F CB 0.672 39.528 39.000 -0.240 0.000 1.282 93 F HN -0.035 nan 8.300 nan 0.000 0.450 94 V N 2.046 122.092 119.914 0.220 0.000 2.472 94 V HA 0.396 4.516 4.120 -0.000 0.000 0.290 94 V C 0.751 177.005 176.094 0.267 0.000 1.037 94 V CA -0.272 62.161 62.300 0.221 0.000 0.908 94 V CB 1.717 33.656 31.823 0.194 0.000 0.985 94 V HN 0.861 nan 8.190 nan 0.000 0.454 95 T N -1.825 112.875 114.554 0.244 0.000 2.971 95 T HA 0.123 4.473 4.350 -0.000 0.000 0.252 95 T C 0.333 175.181 174.700 0.246 0.000 1.022 95 T CA 0.078 62.337 62.100 0.265 0.000 0.980 95 T CB 0.225 69.240 68.868 0.246 0.000 1.044 95 T HN 0.519 nan 8.240 nan 0.000 0.501 96 D N 2.435 122.945 120.400 0.183 0.000 2.473 96 D HA 0.212 4.852 4.640 -0.000 0.000 0.226 96 D C 1.019 177.332 176.300 0.022 0.000 1.089 96 D CA -0.445 53.623 54.000 0.114 0.000 0.883 96 D CB 1.546 42.401 40.800 0.092 0.000 1.029 96 D HN 0.509 nan 8.370 nan 0.000 0.517 97 E N 0.858 121.009 120.200 -0.081 0.000 2.333 97 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 97 E C 1.129 177.592 176.600 -0.230 0.000 1.007 97 E CA 0.845 57.002 56.400 -0.405 0.000 0.845 97 E CB -0.194 29.073 29.700 -0.722 0.000 0.766 97 E HN 0.239 nan 8.360 nan 0.000 0.507 98 S N -0.313 115.332 115.700 -0.091 0.000 2.701 98 S HA 0.142 4.612 4.470 -0.000 0.000 0.220 98 S C 1.135 175.726 174.600 -0.014 0.000 0.954 98 S CA -0.291 57.879 58.200 -0.050 0.000 0.936 98 S CB 0.060 63.251 63.200 -0.016 0.000 0.777 98 S HN 0.147 nan 8.310 nan 0.000 0.518 99 K N 0.432 120.830 120.400 -0.003 0.000 2.425 99 K HA 0.354 4.674 4.320 -0.000 0.000 0.201 99 K C 1.338 177.966 176.600 0.046 0.000 1.128 99 K CA 0.136 56.482 56.287 0.097 0.000 1.000 99 K CB -0.061 32.558 32.500 0.198 0.000 0.961 99 K HN 0.407 nan 8.250 nan 0.000 0.555 100 I N 1.857 122.394 120.570 -0.055 0.000 2.208 100 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 100 I C 1.289 177.341 176.117 -0.108 0.000 1.097 100 I CA 1.415 62.654 61.300 -0.102 0.000 1.363 100 I CB -0.280 37.634 38.000 -0.144 0.000 1.051 100 I HN -0.040 nan 8.210 nan 0.000 0.413 101 D N 0.686 121.038 120.400 -0.079 0.000 2.378 101 D HA -0.086 4.554 4.640 -0.000 0.000 0.227 101 D C 1.248 177.507 176.300 -0.069 0.000 1.012 101 D CA 0.848 54.811 54.000 -0.062 0.000 0.905 101 D CB -0.121 40.652 40.800 -0.046 0.000 0.895 101 D HN 0.489 nan 8.370 nan 0.000 0.532 102 D N -0.567 119.778 120.400 -0.092 0.000 2.490 102 D HA -0.007 4.633 4.640 -0.000 0.000 0.244 102 D C 1.890 177.974 176.300 -0.359 0.000 0.979 102 D CA -0.197 53.747 54.000 -0.094 0.000 0.924 102 D CB -0.149 40.712 40.800 0.101 0.000 1.075 102 D HN -0.030 nan 8.370 nan 0.000 0.488 103 L N 1.111 121.867 121.223 -0.778 0.000 2.021 103 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 103 L C 1.841 178.387 176.870 -0.539 0.000 1.074 103 L CA 1.687 55.860 54.840 -1.111 0.000 0.760 103 L CB -0.411 41.108 42.059 -0.901 0.000 0.889 103 L HN 0.084 nan 8.230 nan 0.000 0.433 104 I N -0.719 119.717 120.570 -0.224 0.000 2.179 104 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 104 I C 2.170 178.209 176.117 -0.130 0.000 1.088 104 I CA 1.389 62.668 61.300 -0.034 0.000 1.357 104 I CB -0.491 37.568 38.000 0.098 0.000 1.051 104 I HN 0.384 nan 8.210 nan 0.000 0.409 105 N N 0.813 119.439 118.700 -0.123 0.000 2.018 105 N HA -0.253 4.487 4.740 -0.000 0.000 0.196 105 N C 1.774 177.202 175.510 -0.136 0.000 1.043 105 N CA 1.566 54.558 53.050 -0.097 0.000 0.856 105 N CB -0.280 38.169 38.487 -0.064 0.000 1.042 105 N HN 0.318 nan 8.380 nan 0.000 0.423 106 E N -0.108 119.979 120.200 -0.188 0.000 2.051 106 E HA -0.115 4.234 4.350 -0.000 0.000 0.192 106 E C 1.852 178.304 176.600 -0.246 0.000 0.991 106 E CA 0.869 57.165 56.400 -0.173 0.000 0.799 106 E CB 0.037 29.664 29.700 -0.121 0.000 0.748 106 E HN 0.034 nan 8.360 nan 0.000 0.449 107 V N 0.742 120.412 119.914 -0.407 0.000 2.219 107 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 107 V C 2.292 178.203 176.094 -0.306 0.000 1.053 107 V CA 2.277 64.275 62.300 -0.503 0.000 1.009 107 V CB -0.596 30.643 31.823 -0.974 0.000 0.636 107 V HN 0.301 nan 8.190 nan 0.000 0.445 108 Q N -0.760 118.912 119.800 -0.214 0.000 2.297 108 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 108 Q C 2.152 178.120 176.000 -0.052 0.000 0.981 108 Q CA 1.737 57.503 55.803 -0.061 0.000 0.876 108 Q CB -0.149 28.593 28.738 0.006 0.000 0.921 108 Q HN 0.725 nan 8.270 nan 0.000 0.446 109 E N -0.921 119.227 120.200 -0.086 0.000 2.415 109 E HA 0.015 4.365 4.350 -0.000 0.000 0.197 109 E C 1.421 177.979 176.600 -0.069 0.000 1.007 109 E CA 0.021 56.385 56.400 -0.060 0.000 0.890 109 E CB 0.357 30.027 29.700 -0.050 0.000 0.891 109 E HN 0.199 nan 8.360 nan 0.000 0.496 110 R N -0.493 119.941 120.500 -0.111 0.000 2.103 110 R HA 0.025 4.365 4.340 -0.000 0.000 0.212 110 R C 2.142 178.363 176.300 -0.131 0.000 1.107 110 R CA 1.217 57.250 56.100 -0.112 0.000 1.025 110 R CB 0.571 30.793 30.300 -0.130 0.000 0.929 110 R HN 0.124 nan 8.270 nan 0.000 0.456 111 V N -4.111 115.677 119.914 -0.210 0.000 3.604 111 V HA 0.450 4.570 4.120 -0.000 0.000 0.277 111 V C 0.771 176.861 176.094 -0.007 0.000 1.399 111 V CA 0.292 62.427 62.300 -0.275 0.000 1.034 111 V CB 0.618 31.954 31.823 -0.811 0.000 0.824 111 V HN 0.374 nan 8.190 nan 0.000 0.439 112 G N 1.198 110.020 108.800 0.037 0.000 2.333 112 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.296 112 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.296 112 G C -0.562 174.584 174.900 0.411 0.000 1.059 112 G CA 0.360 45.561 45.100 0.168 0.000 1.050 112 G HN 0.453 nan 8.290 nan 0.000 0.508 113 F N 1.650 121.587 119.950 -0.021 0.000 2.332 113 F HA 0.403 4.930 4.527 -0.000 0.000 0.368 113 F C -1.374 174.511 175.800 0.140 0.000 1.110 113 F CA -3.473 54.554 58.000 0.044 0.000 1.087 113 F CB 1.588 40.590 39.000 0.004 0.000 1.235 113 F HN -0.005 nan 8.300 nan 0.000 0.470 114 P HA -0.065 nan 4.420 nan 0.000 0.266 114 P C 0.203 177.879 177.300 0.627 0.000 1.195 114 P CA 0.016 63.373 63.100 0.427 0.000 0.768 114 P CB 0.882 32.783 31.700 0.335 0.000 0.838 115 C N 2.820 122.431 119.300 0.519 0.000 2.520 115 C HA 0.730 5.190 4.460 -0.000 0.000 0.376 115 C C 1.129 176.141 174.990 0.037 0.000 1.268 115 C CA 1.783 60.978 59.018 0.295 0.000 2.414 115 C CB -0.762 27.071 27.740 0.156 0.000 2.521 115 C HN 0.959 nan 8.230 nan 0.000 0.618 116 G N 1.334 109.981 108.800 -0.254 0.000 2.342 116 G HA2 0.435 4.395 3.960 -0.000 0.000 0.220 116 G HA3 0.435 4.395 3.960 -0.000 0.000 0.220 116 G C 0.367 174.775 174.900 -0.820 0.000 1.243 116 G CA 0.321 45.097 45.100 -0.539 0.000 1.083 116 G HN 2.453 nan 8.290 nan 0.000 0.500 117 G N -1.452 106.681 108.800 -1.112 0.000 2.248 117 G HA2 0.384 4.344 3.960 -0.000 0.000 0.252 117 G HA3 0.384 4.344 3.960 -0.000 0.000 0.252 117 G C 0.522 175.374 174.900 -0.080 0.000 1.085 117 G CA 1.450 46.148 45.100 -0.671 0.000 0.845 117 G HN 2.722 nan 8.290 nan 0.000 0.494 118 T N -2.839 111.729 114.554 0.023 0.000 2.864 118 T HA 0.845 5.195 4.350 -0.000 0.000 0.289 118 T C -0.511 174.434 174.700 0.410 0.000 1.082 118 T CA -0.369 61.774 62.100 0.072 0.000 1.009 118 T CB 2.409 71.252 68.868 -0.041 0.000 1.234 118 T HN 1.750 nan 8.240 nan 0.000 0.526 119 W N -0.201 121.061 121.300 -0.063 0.000 3.363 119 W HA 0.686 5.345 4.660 -0.000 0.000 0.306 119 W C -2.259 173.971 176.519 -0.482 0.000 1.253 119 W CA -0.821 56.314 57.345 -0.350 0.000 1.195 119 W CB 0.965 30.428 29.460 0.004 0.000 1.366 119 W HN 0.669 nan 8.180 nan 0.000 0.551 120 D N 1.855 121.889 120.400 -0.610 0.000 2.408 120 D HA 0.425 5.065 4.640 -0.000 0.000 0.261 120 D C 0.838 176.875 176.300 -0.439 0.000 1.190 120 D CA -0.066 53.669 54.000 -0.442 0.000 0.910 120 D CB 1.482 42.034 40.800 -0.412 0.000 1.097 120 D HN 0.643 nan 8.370 nan 0.000 0.522 121 A N 2.602 125.292 122.820 -0.217 0.000 2.070 121 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 121 A C 1.987 179.620 177.584 0.082 0.000 1.159 121 A CA 1.054 53.084 52.037 -0.012 0.000 0.656 121 A CB -0.140 19.003 19.000 0.238 0.000 0.800 121 A HN 0.453 nan 8.150 nan 0.000 0.453 122 V N 0.084 119.992 119.914 -0.012 0.000 2.229 122 V HA -0.237 3.883 4.120 -0.000 0.000 0.243 122 V C 2.541 178.635 176.094 -0.000 0.000 1.042 122 V CA 2.410 64.704 62.300 -0.010 0.000 1.000 122 V CB -0.628 31.154 31.823 -0.068 0.000 0.637 122 V HN 0.567 nan 8.190 nan 0.000 0.446 123 K N 0.576 120.943 120.400 -0.054 0.000 1.985 123 K HA 0.014 4.334 4.320 -0.000 0.000 0.210 123 K C 1.192 177.762 176.600 -0.049 0.000 1.047 123 K CA 1.692 57.947 56.287 -0.054 0.000 0.932 123 K CB -0.580 31.873 32.500 -0.078 0.000 0.716 123 K HN 0.662 nan 8.250 nan 0.000 0.439 124 G N 0.430 109.160 108.800 -0.117 0.000 2.338 124 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.115 124 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.115 124 G C -1.222 173.580 174.900 -0.163 0.000 1.053 124 G CA -0.136 44.884 45.100 -0.133 0.000 0.733 124 G HN 0.270 nan 8.290 nan 0.000 0.482 125 E N -0.035 119.965 120.200 -0.334 0.000 2.265 125 E HA 0.540 4.890 4.350 -0.000 0.000 0.262 125 E C -1.217 175.218 176.600 -0.275 0.000 0.889 125 E CA -0.814 55.504 56.400 -0.137 0.000 0.789 125 E CB 1.640 31.309 29.700 -0.051 0.000 1.221 125 E HN 0.284 nan 8.360 nan 0.000 0.414 126 Y N 0.509 120.853 120.300 0.073 0.000 2.409 126 Y HA 0.568 5.118 4.550 -0.000 0.000 0.339 126 Y C 0.937 177.001 175.900 0.274 0.000 1.033 126 Y CA -0.914 57.281 58.100 0.158 0.000 1.094 126 Y CB 1.764 40.302 38.460 0.129 0.000 1.210 126 Y HN 0.577 nan 8.280 nan 0.000 0.456 127 G N 1.496 110.626 108.800 0.550 0.000 2.504 127 G HA2 0.429 4.389 3.960 -0.000 0.000 0.288 127 G HA3 0.429 4.389 3.960 -0.000 0.000 0.288 127 G C -1.372 173.703 174.900 0.293 0.000 1.182 127 G CA -0.618 44.709 45.100 0.379 0.000 0.894 127 G HN 0.590 nan 8.290 nan 0.000 0.521 128 L N 1.021 122.392 121.223 0.246 0.000 2.305 128 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 128 L C 0.621 177.641 176.870 0.249 0.000 1.085 128 L CA 0.004 54.973 54.840 0.215 0.000 0.813 128 L CB 1.349 43.544 42.059 0.226 0.000 1.157 128 L HN 0.461 nan 8.230 nan 0.000 0.436 129 S N 2.751 118.583 115.700 0.221 0.000 2.647 129 S HA 0.424 4.894 4.470 -0.000 0.000 0.284 129 S C -0.073 174.746 174.600 0.365 0.000 1.134 129 S CA -0.700 57.688 58.200 0.314 0.000 1.027 129 S CB 0.810 64.151 63.200 0.236 0.000 1.180 129 S HN 0.847 nan 8.310 nan 0.000 0.521 130 N N 0.499 119.402 118.700 0.339 0.000 2.371 130 N HA 0.204 4.944 4.740 -0.000 0.000 0.243 130 N C -0.918 174.664 175.510 0.120 0.000 1.287 130 N CA 0.329 53.504 53.050 0.208 0.000 0.911 130 N CB 0.091 38.699 38.487 0.201 0.000 1.142 130 N HN 0.407 nan 8.380 nan 0.000 0.451 131 I N 2.078 122.699 120.570 0.085 0.000 2.307 131 I HA 0.141 4.311 4.170 -0.000 0.000 0.289 131 I C 0.048 176.274 176.117 0.183 0.000 1.021 131 I CA -1.149 60.193 61.300 0.071 0.000 1.224 131 I CB 0.894 38.885 38.000 -0.016 0.000 1.376 131 I HN 0.273 nan 8.210 nan 0.000 0.470 132 V N 5.524 125.506 119.914 0.112 0.000 2.599 132 V HA 0.257 4.377 4.120 -0.000 0.000 0.300 132 V C -0.035 176.133 176.094 0.123 0.000 1.034 132 V CA 0.391 62.740 62.300 0.082 0.000 1.115 132 V CB -0.005 31.829 31.823 0.018 0.000 0.934 132 V HN 0.877 nan 8.190 nan 0.000 0.485 133 H N 2.231 121.277 119.070 -0.040 0.000 2.942 133 H HA 0.722 5.278 4.556 -0.000 0.000 0.316 133 H C -0.158 175.144 175.328 -0.044 0.000 1.323 133 H CA -0.127 55.885 56.048 -0.059 0.000 1.144 133 H CB 1.175 30.882 29.762 -0.091 0.000 1.866 133 H HN 0.671 nan 8.280 nan 0.000 0.545 134 T N -1.843 112.725 114.554 0.022 0.000 2.624 134 T HA 0.190 4.540 4.350 -0.000 0.000 0.223 134 T C 0.916 175.624 174.700 0.014 0.000 0.992 134 T CA -0.405 61.682 62.100 -0.020 0.000 1.111 134 T CB 0.633 69.504 68.868 0.004 0.000 2.611 134 T HN 0.466 nan 8.240 nan 0.000 0.489 135 Q N 0.125 119.947 119.800 0.037 0.000 2.462 135 Q HA 0.318 4.658 4.340 -0.000 0.000 0.224 135 Q C 1.450 177.489 176.000 0.065 0.000 0.911 135 Q CA 0.958 56.805 55.803 0.074 0.000 0.925 135 Q CB -0.022 28.790 28.738 0.124 0.000 1.063 135 Q HN 1.014 nan 8.270 nan 0.000 0.572 136 G N 0.952 109.762 108.800 0.016 0.000 2.564 136 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.273 136 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.273 136 G C 0.275 175.230 174.900 0.091 0.000 1.242 136 G CA 0.214 45.269 45.100 -0.075 0.000 0.951 136 G HN 0.353 nan 8.290 nan 0.000 0.564 137 W N 0.131 121.470 121.300 0.065 0.000 2.699 137 W HA 0.198 4.858 4.660 -0.000 0.000 0.249 137 W C 2.522 179.082 176.519 0.068 0.000 1.280 137 W CA 0.577 57.955 57.345 0.055 0.000 1.345 137 W CB -1.191 28.305 29.460 0.060 0.000 1.128 137 W HN 0.418 nan 8.180 nan 0.000 0.642 138 I N -0.835 119.891 120.570 0.261 0.000 2.142 138 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 138 I C 2.456 178.724 176.117 0.252 0.000 1.078 138 I CA 1.758 63.190 61.300 0.221 0.000 1.343 138 I CB -0.394 37.708 38.000 0.170 0.000 1.046 138 I HN 0.061 nan 8.210 nan 0.000 0.405 139 H N -2.001 117.141 119.070 0.121 0.000 3.680 139 H HA 0.216 4.771 4.556 -0.000 0.000 0.260 139 H C -0.072 175.335 175.328 0.132 0.000 1.183 139 H CA -0.262 55.852 56.048 0.109 0.000 1.159 139 H CB 1.050 30.860 29.762 0.079 0.000 1.567 139 H HN 0.272 nan 8.280 nan 0.000 0.648 140 C N 2.602 121.998 119.300 0.159 0.000 2.370 140 C HA 0.208 4.668 4.460 -0.000 0.000 0.354 140 C C 1.910 176.999 174.990 0.166 0.000 1.218 140 C CA -0.359 58.746 59.018 0.145 0.000 2.154 140 C CB 0.386 28.201 27.740 0.126 0.000 2.391 140 C HN 0.664 nan 8.230 nan 0.000 0.540 141 H N 1.704 120.842 119.070 0.114 0.000 2.575 141 H HA 0.091 4.647 4.556 -0.000 0.000 0.267 141 H C 0.859 176.394 175.328 0.345 0.000 0.966 141 H CA 1.077 57.223 56.048 0.164 0.000 1.165 141 H CB -0.215 29.620 29.762 0.121 0.000 1.433 141 H HN 0.693 nan 8.280 nan 0.000 0.544 142 T N -0.924 113.617 114.554 -0.021 0.000 3.296 142 T HA 0.308 4.658 4.350 -0.000 0.000 0.285 142 T C -2.685 172.236 174.700 0.369 0.000 1.014 142 T CA -1.288 60.972 62.100 0.266 0.000 0.920 142 T CB 0.522 69.426 68.868 0.060 0.000 1.143 142 T HN 0.157 nan 8.240 nan 0.000 0.522 143 P HA 0.502 nan 4.420 nan 0.000 0.284 143 P C 0.619 178.129 177.300 0.349 0.000 1.253 143 P CA -0.336 62.914 63.100 0.251 0.000 0.800 143 P CB 1.618 33.420 31.700 0.169 0.000 0.961 144 A N 3.996 126.926 122.820 0.184 0.000 2.044 144 A HA 0.217 4.537 4.320 -0.000 0.000 0.213 144 A C 1.216 178.884 177.584 0.141 0.000 1.169 144 A CA 0.620 52.702 52.037 0.074 0.000 0.724 144 A CB -0.570 18.259 19.000 -0.285 0.000 0.840 144 A HN 0.688 nan 8.150 nan 0.000 0.463 145 I N -4.012 116.544 120.570 -0.025 0.000 3.145 145 I HA 0.658 4.828 4.170 -0.000 0.000 0.313 145 I C -1.370 174.350 176.117 -0.661 0.000 1.122 145 I CA -1.166 59.992 61.300 -0.237 0.000 0.987 145 I CB 1.832 39.699 38.000 -0.222 0.000 1.236 145 I HN -0.098 nan 8.210 nan 0.000 0.453 146 D N 1.741 121.500 120.400 -1.069 0.000 2.198 146 D HA 0.634 5.273 4.640 -0.000 0.000 0.245 146 D C 0.526 176.432 176.300 -0.656 0.000 1.079 146 D CA -0.126 53.264 54.000 -1.018 0.000 0.854 146 D CB 2.224 42.315 40.800 -1.181 0.000 1.148 146 D HN 0.734 nan 8.370 nan 0.000 0.456 147 A N 2.553 125.136 122.820 -0.396 0.000 1.831 147 A HA -0.064 4.256 4.320 -0.000 0.000 0.213 147 A C 2.116 179.468 177.584 -0.387 0.000 1.223 147 A CA 1.077 52.932 52.037 -0.303 0.000 0.604 147 A CB -0.861 18.117 19.000 -0.036 0.000 0.878 147 A HN 0.562 nan 8.150 nan 0.000 0.450 148 S N -0.341 115.217 115.700 -0.237 0.000 2.400 148 S HA -0.098 4.371 4.470 -0.000 0.000 0.232 148 S C 1.943 176.384 174.600 -0.264 0.000 1.025 148 S CA 1.251 59.305 58.200 -0.243 0.000 0.993 148 S CB -0.579 62.596 63.200 -0.043 0.000 0.808 148 S HN 0.776 nan 8.310 nan 0.000 0.478 149 G N 1.553 110.184 108.800 -0.282 0.000 2.433 149 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 149 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 149 G C 1.313 175.896 174.900 -0.529 0.000 1.186 149 G CA 0.793 45.732 45.100 -0.269 0.000 0.779 149 G HN 0.527 nan 8.290 nan 0.000 0.543 150 I N 0.372 120.387 120.570 -0.925 0.000 2.252 150 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 150 I C 2.774 178.615 176.117 -0.461 0.000 1.102 150 I CA 0.339 61.122 61.300 -0.862 0.000 1.385 150 I CB -0.485 36.937 38.000 -0.963 0.000 1.064 150 I HN 0.009 nan 8.210 nan 0.000 0.414 151 V N 1.337 120.981 119.914 -0.450 0.000 2.231 151 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 151 V C 2.632 178.575 176.094 -0.251 0.000 1.054 151 V CA 2.311 64.386 62.300 -0.374 0.000 1.015 151 V CB -0.730 30.733 31.823 -0.599 0.000 0.638 151 V HN 0.378 nan 8.190 nan 0.000 0.444 152 K N 0.947 121.210 120.400 -0.229 0.000 2.059 152 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 152 K C 2.022 178.575 176.600 -0.078 0.000 1.050 152 K CA 2.214 58.424 56.287 -0.128 0.000 0.927 152 K CB -0.970 31.479 32.500 -0.086 0.000 0.714 152 K HN 0.430 nan 8.250 nan 0.000 0.447 153 A N -0.120 122.656 122.820 -0.073 0.000 1.855 153 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 153 A C 2.417 179.993 177.584 -0.014 0.000 1.191 153 A CA 1.891 53.925 52.037 -0.005 0.000 0.613 153 A CB -0.873 18.163 19.000 0.060 0.000 0.829 153 A HN 0.122 nan 8.150 nan 0.000 0.442 154 V N 0.036 119.916 119.914 -0.057 0.000 2.255 154 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 154 V C 2.700 178.796 176.094 0.003 0.000 1.051 154 V CA 2.145 64.425 62.300 -0.034 0.000 1.018 154 V CB -0.700 31.078 31.823 -0.076 0.000 0.641 154 V HN 0.497 nan 8.190 nan 0.000 0.445 155 M N -0.465 119.122 119.600 -0.021 0.000 2.149 155 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 155 M C 1.941 178.296 176.300 0.092 0.000 1.064 155 M CA 1.523 56.833 55.300 0.017 0.000 1.102 155 M CB -1.486 31.080 32.600 -0.057 0.000 1.369 155 M HN 0.354 nan 8.290 nan 0.000 0.408 156 D N 0.111 120.538 120.400 0.045 0.000 2.144 156 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 156 D C 2.087 178.437 176.300 0.082 0.000 0.984 156 D CA 0.967 54.989 54.000 0.038 0.000 0.834 156 D CB -0.009 40.787 40.800 -0.007 0.000 0.955 156 D HN 0.349 nan 8.370 nan 0.000 0.465 157 E N 0.000 120.251 120.200 0.085 0.000 2.072 157 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 157 E C 1.145 177.850 176.600 0.175 0.000 0.982 157 E CA 0.344 56.806 56.400 0.103 0.000 0.803 157 E CB 0.152 29.898 29.700 0.077 0.000 0.755 157 E HN 0.321 nan 8.360 nan 0.000 0.453 158 L N 1.267 122.609 121.223 0.199 0.000 2.990 158 L HA 0.152 4.491 4.340 -0.000 0.000 0.231 158 L C 1.099 178.169 176.870 0.332 0.000 1.341 158 L CA -0.310 54.718 54.840 0.313 0.000 1.208 158 L CB -0.230 41.956 42.059 0.212 0.000 1.571 158 L HN 0.022 nan 8.230 nan 0.000 0.453 159 Y N 1.640 122.029 120.300 0.148 0.000 2.269 159 Y HA -0.175 4.375 4.550 -0.000 0.000 0.294 159 Y C 2.386 178.366 175.900 0.134 0.000 1.120 159 Y CA 1.668 59.837 58.100 0.116 0.000 1.159 159 Y CB 0.320 38.811 38.460 0.052 0.000 1.024 159 Y HN 0.507 nan 8.280 nan 0.000 0.532 160 E N -1.475 118.783 120.200 0.097 0.000 2.209 160 E HA -0.291 4.059 4.350 -0.000 0.000 0.196 160 E C 1.540 178.018 176.600 -0.202 0.000 0.993 160 E CA 1.792 58.130 56.400 -0.105 0.000 0.819 160 E CB -0.928 28.656 29.700 -0.193 0.000 0.745 160 E HN 0.612 nan 8.360 nan 0.000 0.477 161 Y N -0.518 119.812 120.300 0.049 0.000 2.395 161 Y HA -0.031 4.519 4.550 -0.000 0.000 0.293 161 Y C 1.927 177.868 175.900 0.069 0.000 1.123 161 Y CA 0.919 59.058 58.100 0.066 0.000 1.227 161 Y CB -0.106 38.414 38.460 0.101 0.000 1.012 161 Y HN 0.106 nan 8.280 nan 0.000 0.552 162 F N 0.589 120.543 119.950 0.007 0.000 2.270 162 F HA -0.123 4.404 4.527 -0.000 0.000 0.295 162 F C 2.497 178.222 175.800 -0.126 0.000 1.087 162 F CA 1.567 59.538 58.000 -0.049 0.000 1.365 162 F CB -0.357 38.571 39.000 -0.121 0.000 1.056 162 F HN 0.023 nan 8.300 nan 0.000 0.506 163 T N -2.734 111.749 114.554 -0.119 0.000 2.942 163 T HA 0.015 4.365 4.350 -0.000 0.000 0.265 163 T C 0.569 175.123 174.700 -0.244 0.000 1.062 163 T CA 0.645 62.630 62.100 -0.191 0.000 1.139 163 T CB -0.341 68.428 68.868 -0.166 0.000 0.883 163 T HN 0.153 nan 8.240 nan 0.000 0.468 164 D N -0.177 120.103 120.400 -0.200 0.000 2.384 164 D HA 0.361 5.001 4.640 -0.000 0.000 0.250 164 D C -0.845 175.352 176.300 -0.173 0.000 1.029 164 D CA -0.781 53.090 54.000 -0.215 0.000 0.990 164 D CB 1.173 41.891 40.800 -0.137 0.000 1.175 164 D HN 0.370 nan 8.370 nan 0.000 0.532 165 H N 1.010 120.068 119.070 -0.019 0.000 2.652 165 H HA 0.211 4.767 4.556 -0.000 0.000 0.233 165 H C 0.615 175.969 175.328 0.044 0.000 1.762 165 H CA -0.200 55.864 56.048 0.027 0.000 1.285 165 H CB 0.651 30.410 29.762 -0.006 0.000 1.668 165 H HN 0.085 nan 8.280 nan 0.000 0.550 166 K N 0.995 121.499 120.400 0.173 0.000 2.305 166 K HA 0.079 4.399 4.320 -0.000 0.000 0.199 166 K C 0.107 176.799 176.600 0.153 0.000 1.047 166 K CA 0.448 56.811 56.287 0.126 0.000 0.976 166 K CB 0.466 33.010 32.500 0.073 0.000 0.765 166 K HN 0.391 nan 8.250 nan 0.000 0.474 167 L N 1.787 123.138 121.223 0.212 0.000 2.343 167 L HA 0.194 4.534 4.340 -0.000 0.000 0.275 167 L C -1.650 175.273 176.870 0.088 0.000 1.056 167 L CA -1.825 53.069 54.840 0.090 0.000 0.804 167 L CB 1.026 43.175 42.059 0.150 0.000 1.203 167 L HN -0.131 nan 8.230 nan 0.000 0.440 168 P HA 0.081 nan 4.420 nan 0.000 0.245 168 P C -0.144 177.139 177.300 -0.029 0.000 1.212 168 P CA 0.532 63.578 63.100 -0.089 0.000 0.774 168 P CB 0.660 32.189 31.700 -0.285 0.000 0.999 169 A N -0.874 121.854 122.820 -0.152 0.000 2.564 169 A HA 0.607 4.927 4.320 -0.000 0.000 0.291 169 A C -0.982 176.244 177.584 -0.597 0.000 1.102 169 A CA -0.831 50.833 52.037 -0.622 0.000 0.660 169 A CB 0.591 19.527 19.000 -0.108 0.000 1.283 169 A HN 0.015 nan 8.150 nan 0.000 0.430 170 M N 0.620 119.708 119.600 -0.853 0.000 2.217 170 M HA 0.504 4.984 4.480 -0.000 0.000 0.354 170 M C -1.136 174.985 176.300 -0.298 0.000 1.225 170 M CA -0.039 54.955 55.300 -0.511 0.000 1.137 170 M CB 0.402 32.633 32.600 -0.614 0.000 1.576 170 M HN 0.766 nan 8.290 nan 0.000 0.461 171 C N 6.447 125.612 119.300 -0.225 0.000 2.383 171 C HA 0.606 5.066 4.460 -0.000 0.000 0.330 171 C C -0.636 174.224 174.990 -0.218 0.000 1.168 171 C CA -0.799 58.039 59.018 -0.300 0.000 1.374 171 C CB 0.710 28.295 27.740 -0.259 0.000 2.014 171 C HN 0.893 nan 8.230 nan 0.000 0.439 172 R N 5.117 125.477 120.500 -0.233 0.000 2.312 172 R HA 0.602 4.942 4.340 -0.000 0.000 0.311 172 R C -0.634 175.584 176.300 -0.137 0.000 1.004 172 R CA -0.373 55.631 56.100 -0.160 0.000 0.902 172 R CB 0.790 30.997 30.300 -0.156 0.000 1.073 172 R HN 0.708 nan 8.270 nan 0.000 0.457 173 I N 1.129 121.647 120.570 -0.086 0.000 2.412 173 I HA 0.329 4.499 4.170 -0.000 0.000 0.296 173 I C 0.103 176.189 176.117 -0.051 0.000 0.987 173 I CA -0.263 60.992 61.300 -0.075 0.000 1.180 173 I CB 1.790 39.754 38.000 -0.061 0.000 1.340 173 I HN 0.387 nan 8.210 nan 0.000 0.455 174 S N 6.025 121.692 115.700 -0.055 0.000 2.588 174 S HA 0.711 5.181 4.470 -0.000 0.000 0.275 174 S C -1.052 173.524 174.600 -0.041 0.000 1.130 174 S CA -0.646 57.534 58.200 -0.034 0.000 0.855 174 S CB 2.488 65.665 63.200 -0.038 0.000 1.116 174 S HN 0.489 nan 8.310 nan 0.000 0.472 175 L N 1.761 122.973 121.223 -0.019 0.000 2.436 175 L HA 0.868 5.208 4.340 -0.000 0.000 0.268 175 L C -1.153 175.705 176.870 -0.020 0.000 0.974 175 L CA -0.458 54.356 54.840 -0.044 0.000 0.826 175 L CB 1.509 43.515 42.059 -0.089 0.000 1.291 175 L HN 0.833 nan 8.230 nan 0.000 0.406 176 A N 3.104 125.902 122.820 -0.037 0.000 2.343 176 A HA 0.459 4.779 4.320 -0.000 0.000 0.316 176 A C 0.364 177.921 177.584 -0.045 0.000 1.104 176 A CA -0.582 51.442 52.037 -0.022 0.000 0.768 176 A CB 1.275 20.273 19.000 -0.003 0.000 1.213 176 A HN 0.953 nan 8.150 nan 0.000 0.456 177 C N 0.715 119.994 119.300 -0.035 0.000 2.514 177 C HA 0.275 4.735 4.460 -0.000 0.000 0.271 177 C C 1.193 176.185 174.990 0.003 0.000 1.399 177 C CA 0.361 59.348 59.018 -0.050 0.000 1.765 177 C CB -2.277 25.432 27.740 -0.050 0.000 1.893 177 C HN 0.989 nan 8.230 nan 0.000 0.531 178 C N -2.576 116.742 119.300 0.030 0.000 3.293 178 C HA 0.777 5.237 4.460 -0.000 0.000 0.362 178 C C 1.557 176.578 174.990 0.052 0.000 1.539 178 C CA -0.228 58.833 59.018 0.072 0.000 1.201 178 C CB 0.808 28.648 27.740 0.167 0.000 1.770 178 C HN 0.266 nan 8.230 nan 0.000 0.440 179 A N 0.262 123.126 122.820 0.073 0.000 2.178 179 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 179 A C 1.450 179.035 177.584 0.002 0.000 1.157 179 A CA 1.915 53.969 52.037 0.028 0.000 0.689 179 A CB -1.338 17.684 19.000 0.035 0.000 0.787 179 A HN 0.917 nan 8.150 nan 0.000 0.465 180 N N -0.840 117.872 118.700 0.020 0.000 2.585 180 N HA 0.020 4.760 4.740 -0.000 0.000 0.188 180 N C 0.283 175.786 175.510 -0.012 0.000 1.102 180 N CA 0.268 53.319 53.050 0.002 0.000 0.920 180 N CB -0.519 37.979 38.487 0.017 0.000 0.963 180 N HN 0.471 nan 8.380 nan 0.000 0.447 181 M N 0.819 120.416 119.600 -0.005 0.000 2.351 181 M HA -0.246 4.234 4.480 -0.000 0.000 0.181 181 M C -0.837 175.478 176.300 0.025 0.000 0.852 181 M CA -0.123 55.180 55.300 0.005 0.000 0.520 181 M CB -1.244 31.349 32.600 -0.011 0.000 1.076 181 M HN 0.264 nan 8.290 nan 0.000 0.881 182 C N 1.347 120.661 119.300 0.023 0.000 2.644 182 C HA 0.635 5.095 4.460 -0.000 0.000 0.417 182 C C 1.444 176.457 174.990 0.037 0.000 1.304 182 C CA 0.635 59.670 59.018 0.027 0.000 2.035 182 C CB -0.144 27.605 27.740 0.014 0.000 2.673 182 C HN 1.056 nan 8.230 nan 0.000 0.602 183 G N 1.993 110.818 108.800 0.041 0.000 2.615 183 G HA2 0.175 4.134 3.960 -0.000 0.000 0.218 183 G HA3 0.175 4.134 3.960 -0.000 0.000 0.218 183 G C 0.282 175.218 174.900 0.059 0.000 1.339 183 G CA 0.037 45.157 45.100 0.033 0.000 0.884 183 G HN 1.610 nan 8.290 nan 0.000 0.559 184 A N -0.633 122.190 122.820 0.004 0.000 2.359 184 A HA 0.554 4.874 4.320 -0.000 0.000 0.240 184 A C 2.094 179.620 177.584 -0.097 0.000 1.306 184 A CA 1.438 53.434 52.037 -0.069 0.000 0.898 184 A CB -0.238 18.715 19.000 -0.078 0.000 0.956 184 A HN 1.530 nan 8.150 nan 0.000 0.497 185 V N 0.710 120.629 119.914 0.008 0.000 2.515 185 V HA -0.213 3.906 4.120 -0.000 0.000 0.250 185 V C 2.365 178.471 176.094 0.020 0.000 1.058 185 V CA 1.920 64.227 62.300 0.010 0.000 1.064 185 V CB -1.076 30.767 31.823 0.033 0.000 0.675 185 V HN 0.942 nan 8.190 nan 0.000 0.461 186 H N 0.453 119.506 119.070 -0.028 0.000 2.556 186 H HA 0.349 4.904 4.556 -0.000 0.000 0.268 186 H C 0.768 176.084 175.328 -0.020 0.000 0.996 186 H CA 0.859 56.892 56.048 -0.025 0.000 1.157 186 H CB 0.031 29.779 29.762 -0.022 0.000 1.355 186 H HN 0.424 nan 8.280 nan 0.000 0.597 187 A N 0.584 123.224 122.820 -0.300 0.000 3.453 187 A HA 0.398 4.717 4.320 -0.000 0.000 0.262 187 A C -0.397 177.084 177.584 -0.171 0.000 1.026 187 A CA -0.282 51.618 52.037 -0.229 0.000 0.938 187 A CB 0.274 19.096 19.000 -0.296 0.000 1.246 187 A HN 0.271 nan 8.150 nan 0.000 0.546 188 S N -0.747 114.874 115.700 -0.132 0.000 2.600 188 S HA 0.465 4.935 4.470 -0.000 0.000 0.300 188 S C 0.484 174.999 174.600 -0.142 0.000 1.087 188 S CA -0.306 57.814 58.200 -0.133 0.000 0.965 188 S CB 1.190 64.324 63.200 -0.111 0.000 1.089 188 S HN 0.424 nan 8.310 nan 0.000 0.496 189 D N 1.630 121.916 120.400 -0.189 0.000 2.104 189 D HA 0.040 4.680 4.640 -0.000 0.000 0.194 189 D C 0.054 176.238 176.300 -0.194 0.000 0.994 189 D CA 1.541 55.395 54.000 -0.244 0.000 0.830 189 D CB -0.031 40.539 40.800 -0.384 0.000 0.959 189 D HN 0.461 nan 8.370 nan 0.000 0.452 190 I N -0.006 120.465 120.570 -0.165 0.000 2.466 190 I HA 0.530 4.700 4.170 -0.000 0.000 0.289 190 I C -1.016 175.051 176.117 -0.083 0.000 1.026 190 I CA -0.941 60.294 61.300 -0.108 0.000 1.078 190 I CB 2.195 40.130 38.000 -0.107 0.000 1.249 190 I HN -0.114 nan 8.210 nan 0.000 0.429 191 A N 7.191 129.975 122.820 -0.060 0.000 2.371 191 A HA 0.853 5.173 4.320 -0.000 0.000 0.311 191 A C -0.856 176.696 177.584 -0.053 0.000 1.068 191 A CA -0.451 51.554 52.037 -0.053 0.000 0.744 191 A CB 0.996 19.972 19.000 -0.039 0.000 1.239 191 A HN 0.663 nan 8.150 nan 0.000 0.435 192 I N 2.738 123.267 120.570 -0.068 0.000 2.330 192 I HA 0.361 4.531 4.170 -0.000 0.000 0.286 192 I C -0.731 175.337 176.117 -0.081 0.000 1.025 192 I CA -0.442 60.806 61.300 -0.088 0.000 1.197 192 I CB 1.591 39.513 38.000 -0.130 0.000 1.358 192 I HN 0.302 nan 8.210 nan 0.000 0.467 193 V N 5.251 125.127 119.914 -0.063 0.000 2.384 193 V HA 0.511 4.630 4.120 -0.000 0.000 0.287 193 V C 0.778 176.846 176.094 -0.043 0.000 1.020 193 V CA -0.819 61.454 62.300 -0.045 0.000 0.850 193 V CB 1.480 33.289 31.823 -0.023 0.000 0.987 193 V HN 0.829 nan 8.190 nan 0.000 0.436 194 G N 5.267 114.039 108.800 -0.046 0.000 2.343 194 G HA2 0.520 4.480 3.960 -0.000 0.000 0.254 194 G HA3 0.520 4.480 3.960 -0.000 0.000 0.254 194 G C -0.402 174.481 174.900 -0.028 0.000 1.277 194 G CA -0.019 45.053 45.100 -0.046 0.000 0.909 194 G HN 0.919 nan 8.290 nan 0.000 0.502 195 I N -0.420 120.135 120.570 -0.024 0.000 3.042 195 I HA 0.619 4.789 4.170 -0.000 0.000 0.310 195 I C -0.707 175.352 176.117 -0.097 0.000 1.117 195 I CA -1.343 59.966 61.300 0.015 0.000 1.003 195 I CB 2.445 40.516 38.000 0.118 0.000 1.228 195 I HN 0.396 nan 8.210 nan 0.000 0.443 196 H N 2.650 121.811 119.070 0.152 0.000 2.573 196 H HA 0.535 5.091 4.556 -0.000 0.000 0.351 196 H C -0.518 174.811 175.328 0.002 0.000 1.163 196 H CA -0.815 55.289 56.048 0.094 0.000 1.205 196 H CB 2.471 32.270 29.762 0.061 0.000 1.605 196 H HN 0.563 nan 8.280 nan 0.000 0.525 197 R N 0.368 120.783 120.500 -0.142 0.000 2.535 197 R HA 0.106 4.446 4.340 -0.000 0.000 0.323 197 R C -0.123 175.518 176.300 -1.099 0.000 0.979 197 R CA 0.025 55.745 56.100 -0.633 0.000 1.120 197 R CB 0.746 30.730 30.300 -0.527 0.000 1.306 197 R HN 0.578 nan 8.270 nan 0.000 0.540 198 T N -0.488 113.705 114.554 -0.602 0.000 2.841 198 T HA 0.483 4.833 4.350 -0.000 0.000 0.283 198 T C -2.768 171.881 174.700 -0.084 0.000 1.000 198 T CA -2.405 59.471 62.100 -0.374 0.000 0.977 198 T CB 2.800 71.560 68.868 -0.179 0.000 0.979 198 T HN -0.206 nan 8.240 nan 0.000 0.446 199 P HA 0.368 nan 4.420 nan 0.000 0.276 199 P C -2.699 174.598 177.300 -0.004 0.000 1.252 199 P CA -1.807 61.382 63.100 0.148 0.000 0.802 199 P CB -0.343 31.448 31.700 0.152 0.000 1.035 200 P HA 0.294 nan 4.420 nan 0.000 0.280 200 P C -0.314 176.960 177.300 -0.043 0.000 1.244 200 P CA 0.035 63.086 63.100 -0.082 0.000 0.784 200 P CB 0.596 32.248 31.700 -0.081 0.000 0.913 201 I N 5.136 125.678 120.570 -0.048 0.000 2.312 201 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 201 I C -1.908 174.202 176.117 -0.012 0.000 1.031 201 I CA -2.480 58.806 61.300 -0.024 0.000 1.293 201 I CB 0.721 38.708 38.000 -0.021 0.000 1.403 201 I HN 0.099 nan 8.210 nan 0.000 0.484 202 P HA -0.109 nan 4.420 nan 0.000 0.261 202 P C -0.447 176.862 177.300 0.015 0.000 1.173 202 P CA 0.260 63.366 63.100 0.010 0.000 0.760 202 P CB 0.319 32.023 31.700 0.007 0.000 0.783 203 N N 3.221 121.937 118.700 0.027 0.000 2.678 203 N HA 0.022 4.762 4.740 -0.000 0.000 0.231 203 N C 0.270 175.795 175.510 0.025 0.000 1.038 203 N CA -0.093 52.974 53.050 0.030 0.000 0.932 203 N CB 0.108 38.623 38.487 0.047 0.000 1.176 203 N HN 0.198 nan 8.380 nan 0.000 0.511 204 D N 1.586 121.996 120.400 0.017 0.000 2.221 204 D HA -0.186 4.453 4.640 -0.000 0.000 0.204 204 D C 1.257 177.565 176.300 0.014 0.000 0.982 204 D CA 1.124 55.132 54.000 0.013 0.000 0.857 204 D CB 0.522 41.328 40.800 0.009 0.000 0.934 204 D HN 0.681 nan 8.370 nan 0.000 0.475 205 E N 0.431 120.641 120.200 0.016 0.000 2.006 205 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 205 E C 2.032 178.643 176.600 0.018 0.000 0.993 205 E CA 1.058 57.467 56.400 0.016 0.000 0.808 205 E CB -0.030 29.680 29.700 0.017 0.000 0.764 205 E HN 0.140 nan 8.360 nan 0.000 0.449 206 A N 0.438 123.274 122.820 0.025 0.000 2.070 206 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 206 A C 2.090 179.687 177.584 0.023 0.000 1.159 206 A CA 0.954 53.007 52.037 0.028 0.000 0.656 206 A CB -0.607 18.420 19.000 0.044 0.000 0.800 206 A HN 0.324 nan 8.150 nan 0.000 0.453 207 I N -0.986 119.597 120.570 0.022 0.000 2.202 207 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 207 I C 2.746 178.869 176.117 0.010 0.000 1.091 207 I CA 1.369 62.679 61.300 0.017 0.000 1.368 207 I CB -0.295 37.716 38.000 0.017 0.000 1.058 207 I HN 0.266 nan 8.210 nan 0.000 0.410 208 R N 0.684 121.190 120.500 0.009 0.000 2.083 208 R HA -0.233 4.107 4.340 -0.000 0.000 0.237 208 R C 2.351 178.654 176.300 0.005 0.000 1.137 208 R CA 1.752 57.856 56.100 0.006 0.000 0.951 208 R CB -0.353 29.951 30.300 0.006 0.000 0.851 208 R HN 0.280 nan 8.270 nan 0.000 0.434 209 K N -0.029 120.375 120.400 0.007 0.000 2.025 209 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 209 K C 1.928 178.529 176.600 0.002 0.000 1.049 209 K CA 1.953 58.242 56.287 0.005 0.000 0.933 209 K CB 0.061 32.565 32.500 0.007 0.000 0.714 209 K HN 0.344 nan 8.250 nan 0.000 0.438 210 T N -1.503 113.052 114.554 0.002 0.000 3.252 210 T HA 0.115 4.465 4.350 -0.000 0.000 0.233 210 T C 1.290 175.987 174.700 -0.006 0.000 0.975 210 T CA 0.100 62.198 62.100 -0.004 0.000 1.318 210 T CB -0.702 68.163 68.868 -0.006 0.000 1.014 210 T HN 0.216 nan 8.240 nan 0.000 0.418 211 c N 2.930 121.527 118.600 -0.004 0.000 2.746 211 c HA 0.321 4.891 4.570 -0.000 0.000 0.403 211 c C 0.736 174.824 174.090 -0.005 0.000 1.270 211 c CA -0.614 55.711 56.329 -0.006 0.000 1.978 211 c CB -0.673 41.836 42.510 -0.001 0.000 2.724 211 c HN 0.545 nan 8.230 nan 0.000 0.678 212 E N 0.985 121.181 120.200 -0.006 0.000 2.028 212 E HA 0.246 4.596 4.350 -0.000 0.000 0.266 212 E C 0.677 177.275 176.600 -0.003 0.000 0.962 212 E CA -0.097 56.300 56.400 -0.004 0.000 0.784 212 E CB 0.562 30.258 29.700 -0.005 0.000 1.114 212 E HN 0.584 nan 8.360 nan 0.000 0.414 213 I N 5.093 125.662 120.570 -0.001 0.000 2.151 213 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 213 I C -0.831 175.285 176.117 -0.002 0.000 1.080 213 I CA 1.109 62.409 61.300 -0.001 0.000 1.339 213 I CB -1.083 36.916 38.000 -0.000 0.000 1.039 213 I HN 0.389 nan 8.210 nan 0.000 0.409 214 P HA -0.126 nan 4.420 nan 0.000 0.218 214 P C 1.662 178.960 177.300 -0.004 0.000 1.149 214 P CA 1.753 64.851 63.100 -0.003 0.000 0.817 214 P CB -0.103 31.596 31.700 -0.003 0.000 0.785 215 S N -2.446 113.252 115.700 -0.003 0.000 2.446 215 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 215 S C 1.780 176.378 174.600 -0.003 0.000 1.016 215 S CA 1.163 59.361 58.200 -0.003 0.000 0.943 215 S CB -1.660 61.538 63.200 -0.003 0.000 0.786 215 S HN 0.092 nan 8.310 nan 0.000 0.508 216 T N 2.996 117.548 114.554 -0.003 0.000 2.668 216 T HA -0.026 4.324 4.350 -0.000 0.000 0.262 216 T C 1.961 176.660 174.700 -0.002 0.000 1.045 216 T CA 1.402 63.502 62.100 -0.001 0.000 1.152 216 T CB -0.837 68.032 68.868 0.001 0.000 0.864 216 T HN 0.230 nan 8.240 nan 0.000 0.419 217 V N 2.172 122.084 119.914 -0.003 0.000 2.278 217 V HA -0.272 3.847 4.120 -0.000 0.000 0.251 217 V C 2.909 178.998 176.094 -0.008 0.000 1.062 217 V CA 1.930 64.226 62.300 -0.006 0.000 1.038 217 V CB -1.276 30.543 31.823 -0.006 0.000 0.646 217 V HN 0.606 nan 8.190 nan 0.000 0.447 218 A N -0.637 122.179 122.820 -0.007 0.000 2.121 218 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 218 A C 2.219 179.798 177.584 -0.008 0.000 1.154 218 A CA 1.598 53.630 52.037 -0.008 0.000 0.679 218 A CB -0.462 18.534 19.000 -0.007 0.000 0.795 218 A HN 0.618 nan 8.150 nan 0.000 0.458 219 A N -1.637 121.180 122.820 -0.005 0.000 2.178 219 A HA 0.150 4.470 4.320 -0.000 0.000 0.211 219 A C 1.175 178.759 177.584 0.001 0.000 1.157 219 A CA 0.511 52.548 52.037 -0.001 0.000 0.780 219 A CB -0.901 18.100 19.000 0.002 0.000 0.828 219 A HN 0.591 nan 8.150 nan 0.000 0.476 220 C N 1.741 121.039 119.300 -0.005 0.000 2.624 220 C HA 0.404 4.864 4.460 -0.000 0.000 0.397 220 C C -0.754 174.229 174.990 -0.012 0.000 1.331 220 C CA -1.349 57.665 59.018 -0.006 0.000 1.716 220 C CB 0.057 27.789 27.740 -0.014 0.000 2.452 220 C HN 0.437 nan 8.230 nan 0.000 0.586 221 P HA -0.033 nan 4.420 nan 0.000 0.223 221 P C 1.186 178.447 177.300 -0.065 0.000 1.151 221 P CA 1.542 64.635 63.100 -0.012 0.000 0.787 221 P CB -0.004 31.754 31.700 0.096 0.000 0.788 222 T N -6.161 108.367 114.554 -0.044 0.000 3.054 222 T HA 0.404 4.754 4.350 -0.000 0.000 0.255 222 T C 1.369 176.036 174.700 -0.056 0.000 1.035 222 T CA 0.243 62.305 62.100 -0.063 0.000 0.941 222 T CB -0.607 68.230 68.868 -0.051 0.000 1.026 222 T HN 0.178 nan 8.240 nan 0.000 0.533 223 G N 1.286 110.059 108.800 -0.045 0.000 2.249 223 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.273 223 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.273 223 G C 0.942 175.822 174.900 -0.033 0.000 1.036 223 G CA 0.061 45.138 45.100 -0.037 0.000 0.824 223 G HN 1.082 nan 8.290 nan 0.000 0.504 224 A N -1.122 121.677 122.820 -0.034 0.000 2.167 224 A HA 0.555 4.875 4.320 -0.000 0.000 0.214 224 A C 1.258 178.829 177.584 -0.022 0.000 1.151 224 A CA 0.837 52.855 52.037 -0.032 0.000 0.735 224 A CB 0.091 19.067 19.000 -0.040 0.000 0.802 224 A HN 0.712 nan 8.150 nan 0.000 0.467 225 L N -0.427 120.785 121.223 -0.019 0.000 2.334 225 L HA 0.518 4.858 4.340 -0.000 0.000 0.275 225 L C -0.242 176.621 176.870 -0.012 0.000 1.036 225 L CA -0.504 54.328 54.840 -0.013 0.000 0.807 225 L CB 1.691 43.744 42.059 -0.010 0.000 1.231 225 L HN 0.049 nan 8.230 nan 0.000 0.438 226 K N 2.497 122.891 120.400 -0.009 0.000 2.525 226 K HA 0.410 4.730 4.320 -0.000 0.000 0.254 226 K C -2.693 173.904 176.600 -0.006 0.000 0.934 226 K CA -1.785 54.497 56.287 -0.008 0.000 0.802 226 K CB 2.618 35.113 32.500 -0.009 0.000 1.295 226 K HN 0.181 nan 8.250 nan 0.000 0.433 227 P HA -0.034 nan 4.420 nan 0.000 0.267 227 P C -0.992 176.306 177.300 -0.003 0.000 1.205 227 P CA -0.025 63.073 63.100 -0.003 0.000 0.765 227 P CB 0.427 32.125 31.700 -0.003 0.000 0.828 228 D N 3.409 123.808 120.400 -0.002 0.000 2.339 228 D HA 0.111 4.751 4.640 -0.000 0.000 0.241 228 D C 1.058 177.358 176.300 -0.001 0.000 1.183 228 D CA -0.139 53.860 54.000 -0.002 0.000 0.859 228 D CB 0.492 41.292 40.800 -0.001 0.000 1.067 228 D HN 0.127 nan 8.370 nan 0.000 0.484 229 M N 3.144 122.743 119.600 -0.002 0.000 2.374 229 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 229 M C 1.546 177.845 176.300 -0.001 0.000 1.067 229 M CA 0.946 56.245 55.300 -0.002 0.000 1.103 229 M CB -0.358 32.241 32.600 -0.002 0.000 1.402 229 M HN 0.337 nan 8.290 nan 0.000 0.444 230 K N 0.232 120.632 120.400 -0.001 0.000 1.963 230 K HA -0.047 4.273 4.320 -0.000 0.000 0.216 230 K C 1.296 177.896 176.600 0.000 0.000 1.045 230 K CA 1.133 57.419 56.287 -0.001 0.000 0.954 230 K CB -0.639 31.860 32.500 -0.001 0.000 0.732 230 K HN 0.403 nan 8.250 nan 0.000 0.442 231 N N -0.706 117.994 118.700 0.001 0.000 2.424 231 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 231 N C -1.079 174.432 175.510 0.002 0.000 1.627 231 N CA 0.817 53.867 53.050 0.001 0.000 3.232 231 N CB -0.646 37.842 38.487 0.001 0.000 1.097 231 N HN 0.192 nan 8.380 nan 0.000 0.744 232 K N 1.508 121.909 120.400 0.001 0.000 3.730 232 K HA -0.199 4.121 4.320 -0.000 0.000 0.276 232 K C -0.426 176.176 176.600 0.003 0.000 0.904 232 K CA 1.476 57.764 56.287 0.002 0.000 0.741 232 K CB -1.116 31.385 32.500 0.002 0.000 1.542 232 K HN 0.527 nan 8.250 nan 0.000 0.446 233 T N -0.909 113.647 114.554 0.003 0.000 2.645 233 T HA 0.709 5.059 4.350 -0.000 0.000 0.300 233 T C -1.275 173.427 174.700 0.003 0.000 1.210 233 T CA -0.941 61.162 62.100 0.004 0.000 1.034 233 T CB 1.210 70.082 68.868 0.005 0.000 1.537 233 T HN 0.218 nan 8.240 nan 0.000 0.492 234 I N 1.865 122.437 120.570 0.004 0.000 2.441 234 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 234 I C -0.398 175.720 176.117 0.001 0.000 0.994 234 I CA -1.006 60.295 61.300 0.003 0.000 1.144 234 I CB 2.039 40.041 38.000 0.004 0.000 1.314 234 I HN 0.475 nan 8.210 nan 0.000 0.445 235 K N 5.219 125.618 120.400 -0.001 0.000 2.235 235 K HA 0.539 4.859 4.320 -0.000 0.000 0.266 235 K C -0.912 175.685 176.600 -0.004 0.000 0.980 235 K CA -0.739 55.546 56.287 -0.003 0.000 0.849 235 K CB 2.831 35.328 32.500 -0.004 0.000 1.098 235 K HN 0.350 nan 8.250 nan 0.000 0.445 236 V N 2.848 122.760 119.914 -0.004 0.000 2.350 236 V HA 0.104 4.224 4.120 -0.000 0.000 0.276 236 V C -0.817 175.273 176.094 -0.005 0.000 1.028 236 V CA -0.531 61.766 62.300 -0.005 0.000 0.860 236 V CB 1.072 32.893 31.823 -0.003 0.000 0.990 236 V HN 0.744 nan 8.190 nan 0.000 0.453 237 D N 5.146 125.540 120.400 -0.010 0.000 2.344 237 D HA 0.086 4.726 4.640 -0.000 0.000 0.253 237 D C 1.213 177.507 176.300 -0.011 0.000 1.255 237 D CA 0.337 54.331 54.000 -0.011 0.000 0.894 237 D CB 1.569 42.359 40.800 -0.017 0.000 1.067 237 D HN 0.500 nan 8.370 nan 0.000 0.492 238 V N 2.209 122.124 119.914 0.002 0.000 2.490 238 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 238 V C 1.791 177.891 176.094 0.010 0.000 1.061 238 V CA 1.112 63.424 62.300 0.019 0.000 1.064 238 V CB -0.489 31.353 31.823 0.033 0.000 0.670 238 V HN 0.419 nan 8.190 nan 0.000 0.461 239 E N 0.935 121.132 120.200 -0.005 0.000 2.204 239 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 239 E C 2.035 178.610 176.600 -0.041 0.000 0.990 239 E CA 1.403 57.794 56.400 -0.015 0.000 0.821 239 E CB -0.074 29.616 29.700 -0.016 0.000 0.750 239 E HN 0.699 nan 8.360 nan 0.000 0.477 240 K N -0.379 119.990 120.400 -0.051 0.000 2.354 240 K HA 0.076 4.396 4.320 -0.000 0.000 0.194 240 K C 0.684 177.214 176.600 -0.116 0.000 1.038 240 K CA -0.194 56.050 56.287 -0.072 0.000 1.052 240 K CB 0.529 32.996 32.500 -0.054 0.000 0.861 240 K HN -0.036 nan 8.250 nan 0.000 0.535 241 C N 2.591 121.811 119.300 -0.134 0.000 2.555 241 C HA 0.185 4.645 4.460 -0.000 0.000 0.385 241 C C 1.180 175.825 174.990 -0.575 0.000 1.296 241 C CA -0.657 58.233 59.018 -0.215 0.000 1.757 241 C CB -0.667 27.018 27.740 -0.092 0.000 2.445 241 C HN 0.389 nan 8.230 nan 0.000 0.571 242 M N 5.368 124.617 119.600 -0.585 0.000 2.475 242 M HA 0.387 4.867 4.480 -0.000 0.000 0.261 242 M C 0.134 175.956 176.300 -0.798 0.000 1.177 242 M CA -0.339 54.404 55.300 -0.929 0.000 0.979 242 M CB -1.176 31.206 32.600 -0.364 0.000 1.482 242 M HN 0.650 nan 8.290 nan 0.000 0.484 243 Y N -2.289 118.012 120.300 0.002 0.000 3.689 243 Y HA -0.328 4.222 4.550 -0.000 0.000 0.221 243 Y C 1.632 177.542 175.900 0.016 0.000 1.247 243 Y CA -0.066 58.030 58.100 -0.007 0.000 1.671 243 Y CB -3.040 35.431 38.460 0.019 0.000 1.521 243 Y HN 0.733 nan 8.280 nan 0.000 0.632 244 C N -1.627 117.703 119.300 0.049 0.000 2.435 244 C HA 0.446 4.906 4.460 -0.000 0.000 0.279 244 C C 2.512 177.536 174.990 0.057 0.000 1.321 244 C CA 0.615 59.669 59.018 0.059 0.000 1.752 244 C CB -0.473 27.278 27.740 0.017 0.000 1.959 244 C HN 1.949 nan 8.230 nan 0.000 0.500 245 G N 1.248 110.035 108.800 -0.022 0.000 2.157 245 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.248 245 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.248 245 G C 0.613 175.518 174.900 0.008 0.000 0.979 245 G CA 0.708 45.753 45.100 -0.092 0.000 0.650 245 G HN 0.556 nan 8.290 nan 0.000 0.529 246 N N 0.471 119.183 118.700 0.019 0.000 2.166 246 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 246 N C 2.625 178.151 175.510 0.028 0.000 1.019 246 N CA 2.651 55.717 53.050 0.027 0.000 0.856 246 N CB -0.698 37.803 38.487 0.022 0.000 0.993 246 N HN 1.038 nan 8.380 nan 0.000 0.426 247 C N -1.069 118.246 119.300 0.025 0.000 2.422 247 C HA -0.020 4.439 4.460 -0.000 0.000 0.279 247 C C 2.489 177.517 174.990 0.062 0.000 1.305 247 C CA 0.138 59.174 59.018 0.029 0.000 1.757 247 C CB -1.956 25.795 27.740 0.018 0.000 1.962 247 C HN 0.445 nan 8.230 nan 0.000 0.499 248 Y N 2.469 122.732 120.300 -0.062 0.000 2.314 248 Y HA 0.001 4.550 4.550 -0.000 0.000 0.293 248 Y C 2.590 178.517 175.900 0.044 0.000 1.129 248 Y CA 1.830 59.904 58.100 -0.042 0.000 1.201 248 Y CB -0.828 37.545 38.460 -0.146 0.000 0.999 248 Y HN 0.318 nan 8.280 nan 0.000 0.541 249 T N 0.711 115.249 114.554 -0.026 0.000 2.684 249 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 249 T C 1.857 176.527 174.700 -0.050 0.000 1.036 249 T CA 1.965 64.045 62.100 -0.033 0.000 1.148 249 T CB -0.180 68.697 68.868 0.015 0.000 0.863 249 T HN 0.257 nan 8.240 nan 0.000 0.436 250 M N -0.171 119.406 119.600 -0.037 0.000 2.254 250 M HA 0.144 4.623 4.480 -0.000 0.000 0.265 250 M C 1.295 177.561 176.300 -0.056 0.000 1.066 250 M CA 0.501 55.781 55.300 -0.033 0.000 1.123 250 M CB -0.990 31.602 32.600 -0.013 0.000 1.388 250 M HN 0.294 nan 8.290 nan 0.000 0.425 251 c N 2.741 121.294 118.600 -0.078 0.000 2.442 251 c HA 0.437 5.007 4.570 -0.000 0.000 0.335 251 c C -1.502 172.539 174.090 -0.082 0.000 1.134 251 c CA -1.381 54.917 56.329 -0.051 0.000 1.344 251 c CB 1.203 43.715 42.510 0.003 0.000 1.956 251 c HN 0.179 nan 8.230 nan 0.000 0.438 252 P HA 0.015 nan 4.420 nan 0.000 0.223 252 P C 1.233 178.647 177.300 0.191 0.000 1.144 252 P CA 1.470 64.552 63.100 -0.030 0.000 0.783 252 P CB 0.024 31.714 31.700 -0.016 0.000 0.771 253 G N -1.199 107.675 108.800 0.124 0.000 3.088 253 G HA2 0.039 3.999 3.960 -0.000 0.000 0.212 253 G HA3 0.039 3.999 3.960 -0.000 0.000 0.212 253 G C 0.826 175.806 174.900 0.134 0.000 1.173 253 G CA 0.055 45.229 45.100 0.122 0.000 0.779 253 G HN 0.113 nan 8.290 nan 0.000 0.540 254 M N 1.565 121.304 119.600 0.231 0.000 3.036 254 M HA 0.252 4.732 4.480 -0.000 0.000 0.323 254 M C -2.761 173.564 176.300 0.041 0.000 1.248 254 M CA -2.197 53.192 55.300 0.148 0.000 0.819 254 M CB 0.702 33.368 32.600 0.111 0.000 1.361 254 M HN -0.079 nan 8.290 nan 0.000 0.510 255 P HA 0.134 nan 4.420 nan 0.000 0.269 255 P C 0.324 177.289 177.300 -0.558 0.000 1.209 255 P CA 0.069 62.740 63.100 -0.714 0.000 0.776 255 P CB 0.804 32.281 31.700 -0.372 0.000 0.876 256 L N -1.470 119.224 121.223 -0.882 0.000 3.333 256 L HA 0.443 4.783 4.340 -0.000 0.000 0.299 256 L C -0.395 176.223 176.870 -0.421 0.000 1.256 256 L CA -0.606 53.914 54.840 -0.533 0.000 1.037 256 L CB -0.304 41.485 42.059 -0.449 0.000 1.423 256 L HN -0.125 nan 8.230 nan 0.000 0.605 257 F N 1.965 121.836 119.950 -0.132 0.000 2.533 257 F HA 0.341 4.868 4.527 -0.000 0.000 0.378 257 F C 0.605 176.417 175.800 0.020 0.000 1.070 257 F CA -0.065 57.953 58.000 0.029 0.000 1.172 257 F CB 0.118 39.114 39.000 -0.006 0.000 1.085 257 F HN 0.088 nan 8.300 nan 0.000 0.552 258 D N 5.893 126.430 120.400 0.229 0.000 2.462 258 D HA 0.307 4.947 4.640 -0.000 0.000 0.245 258 D C -2.008 174.377 176.300 0.142 0.000 1.122 258 D CA -2.566 51.508 54.000 0.122 0.000 0.864 258 D CB 1.875 42.697 40.800 0.037 0.000 1.098 258 D HN 0.072 nan 8.370 nan 0.000 0.541 259 P HA -0.171 nan 4.420 nan 0.000 0.218 259 P C 0.789 178.165 177.300 0.126 0.000 1.150 259 P CA 1.160 64.317 63.100 0.094 0.000 0.841 259 P CB 0.470 32.183 31.700 0.021 0.000 0.784 260 E N -1.655 118.605 120.200 0.101 0.000 2.318 260 E HA 0.020 4.370 4.350 -0.000 0.000 0.193 260 E C 1.033 177.732 176.600 0.164 0.000 0.998 260 E CA 0.733 57.203 56.400 0.118 0.000 0.859 260 E CB -0.525 29.206 29.700 0.051 0.000 0.812 260 E HN 0.426 nan 8.360 nan 0.000 0.492 261 N N 0.338 119.096 118.700 0.098 0.000 2.181 261 N HA 0.009 4.749 4.740 -0.000 0.000 0.207 261 N C -0.511 175.064 175.510 0.107 0.000 1.182 261 N CA -0.154 52.866 53.050 -0.051 0.000 0.893 261 N CB 0.797 39.140 38.487 -0.240 0.000 1.032 261 N HN -0.074 nan 8.380 nan 0.000 0.513 262 D N 0.248 120.799 120.400 0.252 0.000 2.399 262 D HA 0.441 5.081 4.640 -0.000 0.000 0.241 262 D C 0.823 177.439 176.300 0.525 0.000 1.133 262 D CA 0.609 54.786 54.000 0.295 0.000 0.890 262 D CB 1.302 42.238 40.800 0.226 0.000 1.201 262 D HN 0.264 nan 8.370 nan 0.000 0.432 263 G N -1.019 108.044 108.800 0.437 0.000 2.500 263 G HA2 0.607 4.567 3.960 -0.000 0.000 0.299 263 G HA3 0.607 4.567 3.960 -0.000 0.000 0.299 263 G C -1.856 173.045 174.900 0.003 0.000 1.242 263 G CA -0.153 45.027 45.100 0.134 0.000 0.859 263 G HN 0.602 nan 8.290 nan 0.000 0.481 264 A N -1.055 121.651 122.820 -0.190 0.000 2.355 264 A HA 0.964 5.284 4.320 -0.000 0.000 0.324 264 A C 0.178 177.702 177.584 -0.099 0.000 1.117 264 A CA 0.321 52.288 52.037 -0.116 0.000 0.785 264 A CB 1.335 20.247 19.000 -0.146 0.000 1.254 264 A HN 2.213 nan 8.150 nan 0.000 0.453 265 A N 1.212 124.011 122.820 -0.034 0.000 2.295 265 A HA 0.754 5.074 4.320 -0.000 0.000 0.318 265 A C -0.504 177.049 177.584 -0.053 0.000 1.134 265 A CA -0.420 51.600 52.037 -0.028 0.000 0.827 265 A CB 0.343 19.346 19.000 0.005 0.000 1.136 265 A HN 0.738 nan 8.150 nan 0.000 0.493 266 I N 1.988 122.527 120.570 -0.051 0.000 2.382 266 I HA 0.301 4.471 4.170 -0.000 0.000 0.286 266 I C -0.292 175.819 176.117 -0.011 0.000 1.002 266 I CA 0.114 61.392 61.300 -0.037 0.000 1.135 266 I CB 1.492 39.472 38.000 -0.034 0.000 1.288 266 I HN 0.666 nan 8.210 nan 0.000 0.448 267 M N 5.975 125.567 119.600 -0.013 0.000 2.654 267 M HA 0.701 5.181 4.480 -0.000 0.000 0.310 267 M C -0.802 175.496 176.300 -0.003 0.000 1.211 267 M CA -0.911 54.386 55.300 -0.005 0.000 0.947 267 M CB 2.670 35.263 32.600 -0.013 0.000 1.647 267 M HN 0.294 nan 8.290 nan 0.000 0.481 268 V N -0.216 119.700 119.914 0.003 0.000 3.147 268 V HA 0.743 4.863 4.120 -0.000 0.000 0.306 268 V C 0.006 176.088 176.094 -0.019 0.000 1.209 268 V CA 0.417 62.715 62.300 -0.005 0.000 1.023 268 V CB 2.265 34.129 31.823 0.067 0.000 1.059 268 V HN 1.001 nan 8.190 nan 0.000 0.435 269 G N 3.186 111.937 108.800 -0.083 0.000 2.182 269 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.248 269 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.248 269 G C 0.372 175.230 174.900 -0.070 0.000 1.042 269 G CA 0.382 45.426 45.100 -0.093 0.000 0.775 269 G HN 1.608 nan 8.290 nan 0.000 0.501 270 G N -0.880 107.864 108.800 -0.093 0.000 2.502 270 G HA2 0.711 4.670 3.960 -0.000 0.000 0.305 270 G HA3 0.711 4.670 3.960 -0.000 0.000 0.305 270 G C -0.256 174.573 174.900 -0.119 0.000 1.190 270 G CA -0.008 45.038 45.100 -0.089 0.000 0.933 270 G HN 0.788 nan 8.290 nan 0.000 0.503 271 K N 0.749 121.086 120.400 -0.105 0.000 2.579 271 K HA 0.231 4.551 4.320 -0.000 0.000 0.257 271 K C -0.291 176.254 176.600 -0.091 0.000 0.950 271 K CA -0.659 55.563 56.287 -0.109 0.000 0.862 271 K CB 1.291 33.733 32.500 -0.097 0.000 1.317 271 K HN 0.305 nan 8.250 nan 0.000 0.436 272 L N 1.618 122.783 121.223 -0.096 0.000 2.408 272 L HA 0.136 4.476 4.340 -0.000 0.000 0.215 272 L C 0.995 177.834 176.870 -0.052 0.000 1.081 272 L CA 0.061 54.858 54.840 -0.073 0.000 0.840 272 L CB 0.411 42.423 42.059 -0.078 0.000 1.002 272 L HN 0.643 nan 8.230 nan 0.000 0.468 273 S N -0.655 115.009 115.700 -0.059 0.000 2.592 273 S HA 0.125 4.594 4.470 -0.000 0.000 0.271 273 S C 0.926 175.502 174.600 -0.041 0.000 1.326 273 S CA -0.596 57.578 58.200 -0.043 0.000 1.024 273 S CB 1.153 64.326 63.200 -0.045 0.000 0.921 273 S HN 0.089 nan 8.310 nan 0.000 0.527 274 E N 1.072 121.251 120.200 -0.035 0.000 2.216 274 E HA 0.127 4.477 4.350 -0.000 0.000 0.192 274 E C 1.036 177.611 176.600 -0.041 0.000 0.988 274 E CA 0.636 57.011 56.400 -0.042 0.000 0.834 274 E CB -0.614 29.054 29.700 -0.053 0.000 0.772 274 E HN 0.830 nan 8.360 nan 0.000 0.479 275 A N 1.470 124.269 122.820 -0.035 0.000 2.548 275 A HA 0.031 4.351 4.320 -0.000 0.000 0.247 275 A C 0.689 178.253 177.584 -0.034 0.000 1.067 275 A CA 0.608 52.626 52.037 -0.032 0.000 0.757 275 A CB -0.173 18.814 19.000 -0.021 0.000 0.996 275 A HN 0.344 nan 8.150 nan 0.000 0.504 276 R N -0.625 119.855 120.500 -0.033 0.000 1.706 276 R HA -0.285 4.055 4.340 -0.000 0.000 0.091 276 R C 0.593 176.879 176.300 -0.022 0.000 0.932 276 R CA 2.332 58.418 56.100 -0.024 0.000 1.944 276 R CB -1.059 29.233 30.300 -0.013 0.000 0.506 276 R HN 1.102 nan 8.270 nan 0.000 0.707 277 R N 0.295 120.779 120.500 -0.027 0.000 2.707 277 R HA 0.548 4.887 4.340 -0.000 0.000 0.272 277 R C -0.616 175.664 176.300 -0.034 0.000 1.011 277 R CA -0.912 55.171 56.100 -0.028 0.000 0.893 277 R CB 1.065 31.351 30.300 -0.025 0.000 1.233 277 R HN -0.017 nan 8.270 nan 0.000 0.464 278 M N 2.957 122.539 119.600 -0.031 0.000 2.252 278 M HA 0.142 4.622 4.480 -0.000 0.000 0.329 278 M C -1.749 174.533 176.300 -0.030 0.000 1.101 278 M CA -0.967 54.315 55.300 -0.029 0.000 1.117 278 M CB 0.309 32.895 32.600 -0.024 0.000 1.563 278 M HN 0.514 nan 8.290 nan 0.000 0.445 279 P HA 0.021 nan 4.420 nan 0.000 0.267 279 P C -1.111 176.179 177.300 -0.016 0.000 1.201 279 P CA 0.379 63.464 63.100 -0.025 0.000 0.775 279 P CB 0.479 32.172 31.700 -0.012 0.000 0.854 280 E N 1.328 121.516 120.200 -0.020 0.000 2.335 280 E HA 0.409 4.759 4.350 -0.000 0.000 0.280 280 E C -1.340 175.257 176.600 -0.005 0.000 0.918 280 E CA -0.579 55.816 56.400 -0.007 0.000 0.765 280 E CB 0.803 30.494 29.700 -0.015 0.000 1.218 280 E HN 0.199 nan 8.360 nan 0.000 0.425 281 L N 2.579 123.820 121.223 0.030 0.000 2.397 281 L HA 0.401 4.740 4.340 -0.000 0.000 0.271 281 L C 0.372 177.255 176.870 0.022 0.000 1.148 281 L CA -0.491 54.373 54.840 0.040 0.000 0.825 281 L CB 1.200 43.318 42.059 0.099 0.000 1.117 281 L HN 0.535 nan 8.230 nan 0.000 0.456 282 S N 1.705 117.409 115.700 0.006 0.000 2.569 282 S HA 0.148 4.618 4.470 -0.000 0.000 0.274 282 S C -0.236 174.366 174.600 0.003 0.000 1.353 282 S CA -0.156 58.042 58.200 -0.002 0.000 1.023 282 S CB 0.381 63.575 63.200 -0.012 0.000 0.876 282 S HN 0.414 nan 8.310 nan 0.000 0.540 283 K N 0.833 121.228 120.400 -0.007 0.000 2.507 283 K HA 0.411 4.731 4.320 -0.000 0.000 0.251 283 K C -1.379 175.197 176.600 -0.039 0.000 0.943 283 K CA -0.635 55.626 56.287 -0.044 0.000 0.794 283 K CB 1.822 34.258 32.500 -0.107 0.000 1.188 283 K HN 0.289 nan 8.250 nan 0.000 0.428 284 V N 3.556 123.446 119.914 -0.039 0.000 2.493 284 V HA -0.025 4.095 4.120 -0.000 0.000 0.292 284 V C 0.975 177.085 176.094 0.027 0.000 1.016 284 V CA 0.228 62.520 62.300 -0.013 0.000 1.097 284 V CB 0.582 32.392 31.823 -0.023 0.000 0.947 284 V HN 0.767 nan 8.190 nan 0.000 0.479 285 V N 2.914 122.870 119.914 0.070 0.000 3.451 285 V HA 0.418 4.538 4.120 -0.000 0.000 0.288 285 V C 0.101 176.277 176.094 0.137 0.000 1.502 285 V CA -0.035 62.374 62.300 0.181 0.000 1.026 285 V CB 0.917 32.855 31.823 0.193 0.000 0.840 285 V HN 0.461 nan 8.190 nan 0.000 0.437 286 V N 1.585 121.514 119.914 0.024 0.000 2.555 286 V HA 0.394 4.514 4.120 -0.000 0.000 0.283 286 V C -1.887 174.158 176.094 -0.082 0.000 1.020 286 V CA -0.718 61.538 62.300 -0.072 0.000 0.883 286 V CB 1.819 33.542 31.823 -0.167 0.000 1.030 286 V HN 0.094 nan 8.190 nan 0.000 0.448 287 P HA -0.080 nan 4.420 nan 0.000 0.215 287 P C -0.221 177.119 177.300 0.067 0.000 1.153 287 P CA 1.326 64.391 63.100 -0.057 0.000 0.853 287 P CB 0.284 31.846 31.700 -0.229 0.000 0.788 288 W N -0.088 121.108 121.300 -0.173 0.000 3.615 288 W HA 0.434 5.094 4.660 -0.000 0.000 0.319 288 W C -1.887 174.563 176.519 -0.116 0.000 1.172 288 W CA -0.916 56.355 57.345 -0.123 0.000 1.240 288 W CB 1.217 30.610 29.460 -0.112 0.000 1.313 288 W HN -0.265 nan 8.180 nan 0.000 0.487 289 V N 4.376 123.791 119.914 -0.832 0.000 2.769 289 V HA 0.809 4.928 4.120 -0.000 0.000 0.312 289 V C -2.534 172.741 176.094 -1.366 0.000 1.061 289 V CA -2.714 59.027 62.300 -0.931 0.000 0.931 289 V CB 1.810 33.397 31.823 -0.393 0.000 1.010 289 V HN 0.433 nan 8.190 nan 0.000 0.433 290 P HA 0.239 nan 4.420 nan 0.000 0.276 290 P C -0.725 176.459 177.300 -0.194 0.000 1.244 290 P CA -0.417 62.243 63.100 -0.733 0.000 0.801 290 P CB 0.611 32.096 31.700 -0.357 0.000 1.006 291 N N 1.791 120.499 118.700 0.013 0.000 2.431 291 N HA 0.041 4.780 4.740 -0.000 0.000 0.265 291 N C -0.126 175.212 175.510 -0.287 0.000 1.184 291 N CA 0.427 53.532 53.050 0.092 0.000 0.943 291 N CB 0.210 38.893 38.487 0.328 0.000 1.080 291 N HN 0.397 nan 8.380 nan 0.000 0.477 292 E N 2.216 121.912 120.200 -0.840 0.000 3.896 292 E HA 0.192 4.542 4.350 -0.000 0.000 0.217 292 E C -2.310 173.624 176.600 -1.109 0.000 1.150 292 E CA -1.421 54.559 56.400 -0.701 0.000 1.338 292 E CB 0.830 30.316 29.700 -0.357 0.000 1.242 292 E HN 0.421 nan 8.360 nan 0.000 0.435 293 P HA -0.000 nan 4.420 nan 0.000 0.269 293 P C -1.819 175.217 177.300 -0.440 0.000 1.209 293 P CA -0.787 61.623 63.100 -1.150 0.000 0.776 293 P CB 0.826 32.194 31.700 -0.555 0.000 0.876 294 P HA 0.104 nan 4.420 nan 0.000 0.234 294 P C 1.039 178.421 177.300 0.137 0.000 1.175 294 P CA 0.860 63.928 63.100 -0.053 0.000 0.801 294 P CB 0.503 32.231 31.700 0.046 0.000 0.891 295 R N -2.033 118.497 120.500 0.050 0.000 2.308 295 R HA 0.089 4.429 4.340 -0.000 0.000 0.202 295 R C 0.364 176.839 176.300 0.292 0.000 0.898 295 R CA -0.127 56.082 56.100 0.181 0.000 1.046 295 R CB -0.439 29.909 30.300 0.079 0.000 1.026 295 R HN 0.249 nan 8.270 nan 0.000 0.512 296 W N 0.462 121.749 121.300 -0.022 0.000 5.770 296 W HA -0.125 4.535 4.660 -0.000 0.000 0.389 296 W C -1.728 174.770 176.519 -0.035 0.000 1.469 296 W CA 0.109 57.430 57.345 -0.039 0.000 0.975 296 W CB -1.332 28.090 29.460 -0.064 0.000 2.622 296 W HN 0.124 nan 8.180 nan 0.000 1.500 297 P HA -0.191 nan 4.420 nan 0.000 0.218 297 P C 1.663 179.004 177.300 0.068 0.000 1.148 297 P CA 2.653 65.795 63.100 0.070 0.000 0.822 297 P CB -0.016 31.700 31.700 0.027 0.000 0.784 298 T N -0.267 114.333 114.554 0.076 0.000 2.720 298 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 298 T C 1.729 176.546 174.700 0.195 0.000 1.037 298 T CA 1.012 63.184 62.100 0.120 0.000 1.144 298 T CB -0.865 68.046 68.868 0.072 0.000 0.864 298 T HN 0.077 nan 8.240 nan 0.000 0.444 299 L N 0.778 122.089 121.223 0.146 0.000 2.044 299 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 299 L C 2.458 179.386 176.870 0.098 0.000 1.075 299 L CA 0.946 55.852 54.840 0.111 0.000 0.747 299 L CB -0.228 41.873 42.059 0.070 0.000 0.903 299 L HN 0.078 nan 8.230 nan 0.000 0.435 300 V N 0.099 120.062 119.914 0.082 0.000 2.407 300 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 300 V C 2.481 178.595 176.094 0.033 0.000 1.055 300 V CA 2.095 64.423 62.300 0.047 0.000 1.049 300 V CB -0.637 31.219 31.823 0.054 0.000 0.662 300 V HN 0.454 nan 8.190 nan 0.000 0.455 301 K N -1.099 119.309 120.400 0.013 0.000 2.103 301 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 301 K C 2.131 178.650 176.600 -0.136 0.000 1.052 301 K CA 1.477 57.714 56.287 -0.083 0.000 0.945 301 K CB -0.193 32.212 32.500 -0.158 0.000 0.722 301 K HN 0.516 nan 8.250 nan 0.000 0.443 302 Y N -0.061 120.239 120.300 -0.000 0.000 2.206 302 Y HA -0.179 4.370 4.550 -0.000 0.000 0.292 302 Y C 2.239 178.138 175.900 -0.002 0.000 1.123 302 Y CA 0.784 58.883 58.100 -0.002 0.000 1.142 302 Y CB -0.132 38.322 38.460 -0.010 0.000 1.006 302 Y HN -0.189 nan 8.280 nan 0.000 0.518 303 V N 0.673 120.668 119.914 0.135 0.000 2.231 303 V HA -0.403 3.717 4.120 -0.000 0.000 0.248 303 V C 2.372 178.488 176.094 0.037 0.000 1.054 303 V CA 2.366 64.702 62.300 0.059 0.000 1.015 303 V CB -0.599 31.233 31.823 0.014 0.000 0.638 303 V HN 0.345 nan 8.190 nan 0.000 0.444 304 K N -0.512 119.902 120.400 0.024 0.000 2.063 304 K HA -0.294 4.026 4.320 -0.000 0.000 0.208 304 K C 2.315 178.925 176.600 0.017 0.000 1.048 304 K CA 2.186 58.481 56.287 0.013 0.000 0.928 304 K CB -0.199 32.313 32.500 0.020 0.000 0.713 304 K HN 0.561 nan 8.250 nan 0.000 0.442 305 Q N 0.409 120.214 119.800 0.009 0.000 2.167 305 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 305 Q C 1.970 178.001 176.000 0.051 0.000 0.970 305 Q CA 1.293 57.100 55.803 0.007 0.000 0.855 305 Q CB 0.014 28.724 28.738 -0.046 0.000 0.911 305 Q HN 0.399 nan 8.270 nan 0.000 0.438 306 I N 0.316 120.936 120.570 0.082 0.000 2.193 306 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 306 I C 2.369 178.576 176.117 0.152 0.000 1.084 306 I CA 0.651 62.026 61.300 0.125 0.000 1.365 306 I CB -0.256 37.829 38.000 0.141 0.000 1.064 306 I HN 0.273 nan 8.210 nan 0.000 0.410 307 L N 0.901 122.182 121.223 0.097 0.000 2.043 307 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 307 L C 2.433 179.382 176.870 0.133 0.000 1.075 307 L CA 1.937 56.854 54.840 0.129 0.000 0.752 307 L CB -0.274 41.776 42.059 -0.016 0.000 0.891 307 L HN 0.215 nan 8.230 nan 0.000 0.432 308 E N -0.494 119.734 120.200 0.047 0.000 2.028 308 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 308 E C 2.243 178.824 176.600 -0.032 0.000 0.988 308 E CA 1.081 57.484 56.400 0.005 0.000 0.799 308 E CB -0.352 29.361 29.700 0.022 0.000 0.755 308 E HN 0.657 nan 8.360 nan 0.000 0.447 309 A N 0.789 123.623 122.820 0.023 0.000 1.948 309 A HA -0.221 4.098 4.320 -0.000 0.000 0.220 309 A C 1.888 179.373 177.584 -0.164 0.000 1.177 309 A CA 1.676 53.731 52.037 0.031 0.000 0.636 309 A CB -0.910 18.178 19.000 0.145 0.000 0.815 309 A HN 0.590 nan 8.150 nan 0.000 0.449 310 W N 0.323 121.365 121.300 -0.429 0.000 2.441 310 W HA 0.112 4.773 4.660 0.000 0.000 0.302 310 W C 2.348 178.471 176.519 -0.660 0.000 1.191 310 W CA 1.524 58.342 57.345 -0.878 0.000 1.327 310 W CB -0.495 28.727 29.460 -0.396 0.000 1.128 310 W HN 0.318 nan 8.180 nan 0.000 0.522 311 A N 1.498 123.845 122.820 -0.789 0.000 1.873 311 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 311 A C 2.182 179.392 177.584 -0.623 0.000 1.193 311 A CA 3.131 54.648 52.037 -0.868 0.000 0.629 311 A CB -1.686 17.068 19.000 -0.409 0.000 0.826 311 A HN 0.578 nan 8.150 nan 0.000 0.447 312 A N -0.545 122.031 122.820 -0.406 0.000 2.019 312 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 312 A C 1.712 179.119 177.584 -0.294 0.000 1.164 312 A CA 1.779 53.654 52.037 -0.271 0.000 0.644 312 A CB -0.633 18.278 19.000 -0.148 0.000 0.805 312 A HN 0.772 nan 8.150 nan 0.000 0.449 313 N N -1.402 117.022 118.700 -0.460 0.000 2.273 313 N HA 0.357 5.097 4.740 -0.000 0.000 0.192 313 N C 0.347 175.600 175.510 -0.428 0.000 1.132 313 N CA 0.255 53.107 53.050 -0.330 0.000 0.887 313 N CB 0.398 38.847 38.487 -0.063 0.000 1.048 313 N HN 0.382 nan 8.380 nan 0.000 0.490 314 A N 0.839 123.216 122.820 -0.739 0.000 2.316 314 A HA 0.337 4.656 4.320 -0.000 0.000 0.284 314 A C 0.162 177.564 177.584 -0.303 0.000 1.115 314 A CA -0.545 51.150 52.037 -0.569 0.000 0.812 314 A CB 0.412 18.967 19.000 -0.742 0.000 1.064 314 A HN 0.103 nan 8.150 nan 0.000 0.489 315 N N 0.481 119.108 118.700 -0.121 0.000 2.294 315 N HA 0.082 4.821 4.740 -0.000 0.000 0.248 315 N C 0.058 175.497 175.510 -0.118 0.000 1.300 315 N CA -0.058 52.941 53.050 -0.085 0.000 0.925 315 N CB 0.223 38.706 38.487 -0.006 0.000 1.188 315 N HN 0.686 nan 8.380 nan 0.000 0.512 316 K N 0.501 120.827 120.400 -0.123 0.000 2.447 316 K HA -0.085 4.235 4.320 -0.000 0.000 0.281 316 K C -0.156 176.330 176.600 -0.189 0.000 1.031 316 K CA 0.373 56.520 56.287 -0.233 0.000 1.019 316 K CB -0.023 32.298 32.500 -0.298 0.000 0.918 316 K HN 0.526 nan 8.250 nan 0.000 0.476 317 H N 0.346 119.464 119.070 0.080 0.000 4.407 317 H HA -0.211 4.345 4.556 -0.000 0.000 0.114 317 H C -0.415 174.916 175.328 0.005 0.000 0.643 317 H CA 1.305 57.387 56.048 0.056 0.000 1.216 317 H CB -1.007 28.809 29.762 0.091 0.000 0.587 317 H HN 0.836 nan 8.280 nan 0.000 0.633 318 E N 3.194 123.466 120.200 0.121 0.000 2.271 318 E HA 0.125 4.475 4.350 -0.000 0.000 0.255 318 E C 0.236 176.983 176.600 0.245 0.000 1.177 318 E CA 0.037 56.524 56.400 0.144 0.000 0.946 318 E CB 0.368 30.143 29.700 0.124 0.000 1.009 318 E HN 0.221 nan 8.360 nan 0.000 0.451 319 R N 3.386 123.988 120.500 0.169 0.000 2.560 319 R HA 0.106 4.446 4.340 -0.000 0.000 0.270 319 R C 1.489 177.836 176.300 0.077 0.000 1.074 319 R CA -0.458 55.710 56.100 0.112 0.000 1.140 319 R CB 0.587 30.830 30.300 -0.095 0.000 1.073 319 R HN 0.670 nan 8.270 nan 0.000 0.527 320 L N 1.813 122.797 121.223 -0.397 0.000 2.054 320 L HA -0.305 4.035 4.340 -0.000 0.000 0.220 320 L C 2.083 178.906 176.870 -0.079 0.000 1.081 320 L CA 1.734 56.330 54.840 -0.406 0.000 0.780 320 L CB -0.288 41.322 42.059 -0.749 0.000 0.893 320 L HN 0.685 nan 8.230 nan 0.000 0.438 321 I N -0.269 120.211 120.570 -0.149 0.000 2.394 321 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 321 I C 2.212 178.263 176.117 -0.110 0.000 1.136 321 I CA 1.610 62.821 61.300 -0.149 0.000 1.425 321 I CB -0.297 37.635 38.000 -0.114 0.000 1.079 321 I HN 0.359 nan 8.210 nan 0.000 0.425 322 E N -1.011 119.180 120.200 -0.015 0.000 2.076 322 E HA -0.240 4.110 4.350 -0.000 0.000 0.190 322 E C 1.809 178.471 176.600 0.102 0.000 0.979 322 E CA 1.157 57.573 56.400 0.026 0.000 0.807 322 E CB -0.481 29.253 29.700 0.056 0.000 0.761 322 E HN 0.604 nan 8.360 nan 0.000 0.454 323 W N 1.719 123.011 121.300 -0.014 0.000 2.302 323 W HA -0.280 4.379 4.660 -0.000 0.000 0.320 323 W C 2.024 178.481 176.519 -0.104 0.000 1.241 323 W CA 1.378 58.733 57.345 0.017 0.000 1.264 323 W CB -0.761 28.806 29.460 0.178 0.000 1.154 323 W HN -0.156 nan 8.180 nan 0.000 0.483 324 V N 1.012 120.755 119.914 -0.285 0.000 2.407 324 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 324 V C 2.179 177.935 176.094 -0.563 0.000 1.055 324 V CA 2.382 64.241 62.300 -0.736 0.000 1.049 324 V CB -1.001 30.120 31.823 -1.171 0.000 0.662 324 V HN 0.034 nan 8.190 nan 0.000 0.455 325 D N -0.410 119.791 120.400 -0.333 0.000 2.133 325 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 325 D C 2.324 178.524 176.300 -0.166 0.000 0.997 325 D CA 1.277 55.151 54.000 -0.210 0.000 0.840 325 D CB -0.234 40.502 40.800 -0.107 0.000 0.947 325 D HN 0.286 nan 8.370 nan 0.000 0.452 326 R N 0.493 120.917 120.500 -0.127 0.000 2.055 326 R HA -0.039 4.301 4.340 -0.000 0.000 0.228 326 R C 2.515 178.740 176.300 -0.126 0.000 1.143 326 R CA 1.026 57.081 56.100 -0.073 0.000 0.945 326 R CB -0.241 30.075 30.300 0.028 0.000 0.841 326 R HN 0.320 nan 8.270 nan 0.000 0.429 327 I N -2.272 118.157 120.570 -0.234 0.000 3.030 327 I HA 0.262 4.432 4.170 -0.000 0.000 0.270 327 I C 0.710 176.683 176.117 -0.240 0.000 1.211 327 I CA 0.681 61.839 61.300 -0.237 0.000 1.479 327 I CB -0.020 37.779 38.000 -0.335 0.000 1.105 327 I HN 0.268 nan 8.210 nan 0.000 0.447 328 G N 0.675 109.268 108.800 -0.345 0.000 2.781 328 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.683 328 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.683 328 G C -0.404 174.322 174.900 -0.290 0.000 1.390 328 G CA -0.059 44.853 45.100 -0.313 0.000 0.850 328 G HN 0.479 nan 8.290 nan 0.000 0.557 329 W N 0.175 121.481 121.300 0.011 0.000 2.388 329 W HA 0.139 4.800 4.660 0.000 0.000 0.294 329 W C 2.548 179.229 176.519 0.271 0.000 1.212 329 W CA 1.131 58.579 57.345 0.172 0.000 1.271 329 W CB -0.080 29.477 29.460 0.162 0.000 1.126 329 W HN 0.831 nan 8.180 nan 0.000 0.535 330 E N 0.620 120.992 120.200 0.286 0.000 2.026 330 E HA -0.251 4.099 4.350 -0.000 0.000 0.206 330 E C 2.074 178.778 176.600 0.173 0.000 1.028 330 E CA 1.752 58.257 56.400 0.175 0.000 0.845 330 E CB -0.550 29.192 29.700 0.069 0.000 0.772 330 E HN 0.081 nan 8.360 nan 0.000 0.462 331 R N -0.173 120.371 120.500 0.072 0.000 2.148 331 R HA -0.077 4.263 4.340 -0.000 0.000 0.227 331 R C 2.350 178.631 176.300 -0.032 0.000 1.103 331 R CA 0.815 56.923 56.100 0.013 0.000 0.983 331 R CB -0.674 29.601 30.300 -0.042 0.000 0.874 331 R HN 0.248 nan 8.270 nan 0.000 0.451 332 F N 1.087 120.914 119.950 -0.205 0.000 2.069 332 F HA -0.203 4.323 4.527 -0.000 0.000 0.298 332 F C 1.932 177.687 175.800 -0.074 0.000 1.113 332 F CA 1.357 59.166 58.000 -0.319 0.000 1.214 332 F CB -0.564 38.220 39.000 -0.360 0.000 0.978 332 F HN -0.178 nan 8.300 nan 0.000 0.474 333 F N 1.023 120.974 119.950 0.002 0.000 2.171 333 F HA -0.150 4.376 4.527 -0.000 0.000 0.300 333 F C 2.404 178.158 175.800 -0.076 0.000 1.090 333 F CA 1.906 59.878 58.000 -0.046 0.000 1.293 333 F CB -0.595 38.517 39.000 0.187 0.000 1.013 333 F HN 0.075 nan 8.300 nan 0.000 0.486 334 E N -0.248 120.031 120.200 0.131 0.000 2.015 334 E HA -0.196 4.153 4.350 -0.000 0.000 0.191 334 E C 2.142 178.758 176.600 0.027 0.000 0.991 334 E CA 1.045 57.496 56.400 0.085 0.000 0.802 334 E CB -0.324 29.423 29.700 0.078 0.000 0.759 334 E HN 0.139 nan 8.360 nan 0.000 0.447 335 L N 0.899 122.121 121.223 -0.002 0.000 1.989 335 L HA -0.185 4.154 4.340 -0.000 0.000 0.211 335 L C 2.758 179.636 176.870 0.014 0.000 1.071 335 L CA 2.319 57.187 54.840 0.046 0.000 0.749 335 L CB -1.469 40.682 42.059 0.154 0.000 0.890 335 L HN 0.318 nan 8.230 nan 0.000 0.431 336 T N -2.983 111.485 114.554 -0.143 0.000 3.051 336 T HA 0.087 4.437 4.350 -0.000 0.000 0.269 336 T C 1.324 175.984 174.700 -0.067 0.000 1.127 336 T CA 0.549 62.555 62.100 -0.156 0.000 1.107 336 T CB -0.710 67.870 68.868 -0.480 0.000 0.898 336 T HN 0.522 nan 8.240 nan 0.000 0.517 337 G N 1.133 109.918 108.800 -0.025 0.000 2.298 337 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.287 337 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.287 337 G C -0.252 174.715 174.900 0.112 0.000 1.075 337 G CA 0.361 45.492 45.100 0.052 0.000 0.960 337 G HN 0.682 nan 8.290 nan 0.000 0.502 338 L N -1.386 119.919 121.223 0.137 0.000 2.279 338 L HA 0.787 5.127 4.340 -0.000 0.000 0.262 338 L C 0.254 177.385 176.870 0.436 0.000 1.019 338 L CA -1.119 53.875 54.840 0.256 0.000 0.823 338 L CB 2.058 44.217 42.059 0.167 0.000 1.358 338 L HN 0.223 nan 8.230 nan 0.000 0.432 339 E N 0.669 121.105 120.200 0.394 0.000 2.176 339 E HA 0.292 4.642 4.350 -0.000 0.000 0.267 339 E C -1.704 175.010 176.600 0.191 0.000 0.893 339 E CA -0.679 55.883 56.400 0.270 0.000 0.761 339 E CB 1.700 31.494 29.700 0.156 0.000 1.133 339 E HN 0.357 nan 8.360 nan 0.000 0.409 340 F N 4.190 124.019 119.950 -0.202 0.000 2.445 340 F HA 0.212 4.739 4.527 -0.000 0.000 0.359 340 F C -0.026 175.696 175.800 -0.129 0.000 1.101 340 F CA 0.145 57.907 58.000 -0.398 0.000 1.177 340 F CB 0.639 39.214 39.000 -0.709 0.000 1.110 340 F HN 0.323 nan 8.300 nan 0.000 0.522 341 T N 1.701 115.978 114.554 -0.461 0.000 2.926 341 T HA 0.255 4.605 4.350 -0.000 0.000 0.289 341 T C 0.580 175.045 174.700 -0.392 0.000 1.054 341 T CA -0.546 61.438 62.100 -0.195 0.000 1.015 341 T CB 1.573 70.505 68.868 0.108 0.000 1.167 341 T HN 0.542 nan 8.240 nan 0.000 0.526 342 Q N 0.173 119.851 119.800 -0.202 0.000 2.297 342 Q HA -0.193 4.147 4.340 -0.000 0.000 0.208 342 Q C 1.280 177.110 176.000 -0.283 0.000 0.981 342 Q CA 2.056 57.715 55.803 -0.239 0.000 0.876 342 Q CB -1.164 27.449 28.738 -0.208 0.000 0.921 342 Q HN 0.885 nan 8.270 nan 0.000 0.446 343 H N -0.257 118.688 119.070 -0.209 0.000 2.457 343 H HA -0.050 4.505 4.556 -0.000 0.000 0.297 343 H C 0.863 176.073 175.328 -0.197 0.000 1.092 343 H CA 1.192 57.147 56.048 -0.154 0.000 1.309 343 H CB -0.026 29.670 29.762 -0.110 0.000 1.382 343 H HN 0.147 nan 8.280 nan 0.000 0.535 344 L N 0.328 121.403 121.223 -0.247 0.000 2.554 344 L HA 0.108 4.447 4.340 -0.000 0.000 0.226 344 L C 0.291 177.065 176.870 -0.161 0.000 1.137 344 L CA 0.383 55.043 54.840 -0.299 0.000 0.863 344 L CB -0.399 41.250 42.059 -0.683 0.000 0.985 344 L HN 0.227 nan 8.230 nan 0.000 0.451 345 I N 0.133 120.634 120.570 -0.115 0.000 2.322 345 I HA 0.061 4.231 4.170 -0.000 0.000 0.292 345 I C 0.297 176.408 176.117 -0.011 0.000 1.060 345 I CA -0.598 60.703 61.300 0.003 0.000 1.309 345 I CB 0.475 38.498 38.000 0.040 0.000 1.415 345 I HN -0.064 nan 8.210 nan 0.000 0.492 346 D N 6.250 126.653 120.400 0.003 0.000 2.488 346 D HA -0.046 4.594 4.640 -0.000 0.000 0.238 346 D C 0.214 176.530 176.300 0.027 0.000 1.138 346 D CA 0.469 54.478 54.000 0.015 0.000 0.873 346 D CB 0.773 41.587 40.800 0.023 0.000 1.183 346 D HN 0.655 nan 8.370 nan 0.000 0.458 347 D N 1.970 122.398 120.400 0.047 0.000 2.602 347 D HA -0.077 4.563 4.640 -0.000 0.000 0.265 347 D C -0.374 175.981 176.300 0.091 0.000 1.454 347 D CA -0.495 53.530 54.000 0.041 0.000 0.795 347 D CB -1.212 39.594 40.800 0.010 0.000 1.140 347 D HN 0.226 nan 8.370 nan 0.000 0.486 348 Y N 2.660 122.933 120.300 -0.046 0.000 2.640 348 Y HA 0.266 4.816 4.550 -0.000 0.000 0.355 348 Y C 1.481 177.350 175.900 -0.053 0.000 1.088 348 Y CA -0.445 57.623 58.100 -0.053 0.000 1.443 348 Y CB 0.472 38.901 38.460 -0.052 0.000 1.224 348 Y HN -0.173 nan 8.280 nan 0.000 0.516 349 R N 3.614 123.979 120.500 -0.225 0.000 2.115 349 R HA -0.165 4.175 4.340 -0.000 0.000 0.230 349 R C 2.059 178.194 176.300 -0.275 0.000 1.111 349 R CA 1.227 57.208 56.100 -0.199 0.000 0.976 349 R CB -0.177 30.029 30.300 -0.157 0.000 0.870 349 R HN 0.781 nan 8.270 nan 0.000 0.445 350 I N 1.087 121.367 120.570 -0.483 0.000 2.315 350 I HA -0.149 4.020 4.170 -0.000 0.000 0.248 350 I C 0.044 175.986 176.117 -0.293 0.000 1.117 350 I CA 0.868 61.929 61.300 -0.398 0.000 1.404 350 I CB 0.019 37.731 38.000 -0.480 0.000 1.071 350 I HN 0.029 nan 8.210 nan 0.000 0.419 351 T N 4.706 119.103 114.554 -0.262 0.000 2.829 351 T HA 0.102 4.452 4.350 -0.000 0.000 0.293 351 T C -2.063 172.507 174.700 -0.217 0.000 0.970 351 T CA -0.838 61.156 62.100 -0.176 0.000 1.168 351 T CB 0.114 68.945 68.868 -0.062 0.000 0.911 351 T HN 0.258 nan 8.240 nan 0.000 0.535 352 P HA 0.104 nan 4.420 nan 0.000 0.275 352 P C 0.303 177.335 177.300 -0.447 0.000 1.227 352 P CA -0.619 62.160 63.100 -0.536 0.000 0.781 352 P CB 0.836 31.836 31.700 -1.167 0.000 0.906 353 Y N 3.346 123.423 120.300 -0.371 0.000 2.207 353 Y HA -0.285 4.265 4.550 -0.000 0.000 0.287 353 Y C 2.103 177.887 175.900 -0.192 0.000 1.156 353 Y CA 1.807 59.787 58.100 -0.200 0.000 1.182 353 Y CB -0.668 37.732 38.460 -0.100 0.000 0.979 353 Y HN 0.294 nan 8.280 nan 0.000 0.521 354 F N -1.756 118.214 119.950 0.035 0.000 2.307 354 F HA -0.201 4.326 4.527 -0.000 0.000 0.301 354 F C 1.997 177.449 175.800 -0.581 0.000 1.076 354 F CA 0.859 58.757 58.000 -0.170 0.000 1.383 354 F CB -2.046 36.868 39.000 -0.142 0.000 1.055 354 F HN 0.147 nan 8.300 nan 0.000 0.526 355 Y N 2.778 122.770 120.300 -0.514 0.000 2.193 355 Y HA -0.257 4.293 4.550 -0.000 0.000 0.285 355 Y C 2.723 178.443 175.900 -0.301 0.000 1.166 355 Y CA 1.602 59.411 58.100 -0.485 0.000 1.181 355 Y CB -1.029 37.250 38.460 -0.301 0.000 0.976 355 Y HN 0.284 nan 8.280 nan 0.000 0.520 356 S N -0.768 114.650 115.700 -0.469 0.000 2.469 356 S HA -0.186 4.284 4.470 -0.000 0.000 0.238 356 S C 1.462 175.874 174.600 -0.313 0.000 0.998 356 S CA 1.514 59.427 58.200 -0.478 0.000 0.957 356 S CB -0.446 62.382 63.200 -0.620 0.000 0.764 356 S HN 0.718 nan 8.310 nan 0.000 0.514 357 E N -0.364 119.716 120.200 -0.200 0.000 2.476 357 E HA 0.255 4.605 4.350 -0.000 0.000 0.199 357 E C -0.598 176.119 176.600 0.195 0.000 1.021 357 E CA -0.377 56.032 56.400 0.015 0.000 0.907 357 E CB 0.212 29.987 29.700 0.126 0.000 0.974 357 E HN 0.420 nan 8.360 nan 0.000 0.489 358 F N 1.381 121.290 119.950 -0.069 0.000 2.382 358 F HA 0.246 4.772 4.527 -0.000 0.000 0.331 358 F C 1.003 176.742 175.800 -0.102 0.000 1.121 358 F CA -1.179 56.793 58.000 -0.047 0.000 1.183 358 F CB 0.369 39.397 39.000 0.047 0.000 1.207 358 F HN -0.211 nan 8.300 nan 0.000 0.555 359 R N 2.037 122.610 120.500 0.122 0.000 2.419 359 R HA 0.487 4.827 4.340 -0.000 0.000 0.305 359 R C -0.588 175.755 176.300 0.071 0.000 1.242 359 R CA -0.225 55.908 56.100 0.055 0.000 1.105 359 R CB -0.237 30.085 30.300 0.035 0.000 1.116 359 R HN 0.647 nan 8.270 nan 0.000 0.523 360 A N 3.389 126.233 122.820 0.040 0.000 3.126 360 A HA 0.296 4.615 4.320 -0.000 0.000 0.268 360 A C -0.434 177.185 177.584 0.058 0.000 1.605 360 A CA -0.074 52.009 52.037 0.077 0.000 1.305 360 A CB 0.131 19.175 19.000 0.073 0.000 1.160 360 A HN 0.605 nan 8.150 nan 0.000 0.609 361 S N -0.451 115.290 115.700 0.067 0.000 2.678 361 S HA 0.261 4.731 4.470 -0.000 0.000 0.290 361 S C 0.515 175.158 174.600 0.071 0.000 1.047 361 S CA 0.249 58.475 58.200 0.044 0.000 0.851 361 S CB 0.150 63.361 63.200 0.018 0.000 1.058 361 S HN 1.089 nan 8.310 nan 0.000 0.451 362 T N 0.716 115.275 114.554 0.010 0.000 3.129 362 T HA 0.239 4.589 4.350 -0.000 0.000 0.251 362 T C 0.451 174.954 174.700 -0.329 0.000 1.117 362 T CA 0.231 62.290 62.100 -0.068 0.000 1.034 362 T CB -0.361 68.451 68.868 -0.093 0.000 0.968 362 T HN 0.571 nan 8.240 nan 0.000 0.526 363 Q N 1.809 121.503 119.800 -0.177 0.000 2.369 363 Q HA 0.502 4.842 4.340 -0.000 0.000 0.247 363 Q C -0.955 174.952 176.000 -0.155 0.000 1.083 363 Q CA -0.437 55.228 55.803 -0.230 0.000 0.905 363 Q CB -0.070 28.602 28.738 -0.109 0.000 1.305 363 Q HN 0.756 nan 8.270 nan 0.000 0.465 364 F N -1.080 118.730 119.950 -0.234 0.000 2.711 364 F HA 0.608 5.135 4.527 -0.000 0.000 0.313 364 F C -0.910 174.672 175.800 -0.363 0.000 1.141 364 F CA -1.595 56.244 58.000 -0.268 0.000 0.941 364 F CB 1.215 40.042 39.000 -0.289 0.000 1.349 364 F HN -0.089 nan 8.300 nan 0.000 0.464 365 K N 0.783 121.195 120.400 0.021 0.000 2.098 365 K HA 0.339 4.659 4.320 -0.000 0.000 0.261 365 K C -1.215 175.397 176.600 0.019 0.000 0.987 365 K CA -0.507 55.754 56.287 -0.043 0.000 0.916 365 K CB 1.390 33.906 32.500 0.026 0.000 1.039 365 K HN 0.657 nan 8.250 nan 0.000 0.455 366 W N 0.000 121.400 121.300 0.167 0.000 2.388 366 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 366 W CA 0.000 57.438 57.345 0.155 0.000 1.226 366 W CB 0.000 29.525 29.460 0.108 0.000 1.126 366 W HN 0.000 nan 8.180 nan 0.000 0.535