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 2j55_1_J DATA FIRST_RESID 6 DATA SEQUENCE AETQAQETQG QAAARAAAAD LAAGQDDEPR ILEAPAPDAR RVYVNDPAHF DATA SEQUENCE AAVTQQFVID GEAGRVIGMI DGGFLPNPVV ADDGSFIAHA STVFSRIARG DATA SEQUENCE ERTDYVEVFD PVTLLPTADI ELPDAPRFLV GTYPWMTSLT PDGKTLLFYQ DATA SEQUENCE FSPAPAVGVV DLEGKAFKRM LDVPDcYHIF PTAPDTFFMH cRDGSLAKVA DATA SEQUENCE FGTEGTPEIT HTEVFHPEDE FLINHPAYSQ KAGRLVWPTY TGKIHQIDLS DATA SEQUENCE SGDAKFLPAV EALTEAERAD GWRPGGWQQV AYHRALDRIY LLVDQRDEWR DATA SEQUENCE HKTASRFVVV LDAKTGERLA KFEMGHEIDS INVSQDEKPL LYALSTGDKT DATA SEQUENCE LYIHDAESGE ELRSVNQLGH GPQVITTADM G 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.572 177.584 -0.020 0.000 1.274 6 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 6 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 7 E N -0.005 120.182 120.200 -0.021 0.000 2.267 7 E HA 0.583 4.933 4.350 -0.000 0.000 0.258 7 E C -0.067 176.519 176.600 -0.024 0.000 1.074 7 E CA -0.126 56.257 56.400 -0.029 0.000 0.915 7 E CB 0.838 30.521 29.700 -0.029 0.000 1.186 7 E HN 0.824 nan 8.360 nan 0.000 0.439 8 T N -1.872 112.662 114.554 -0.033 0.000 2.913 8 T HA 0.237 4.587 4.350 -0.000 0.000 0.287 8 T C 0.509 175.195 174.700 -0.024 0.000 1.008 8 T CA -0.144 61.941 62.100 -0.025 0.000 1.067 8 T CB 1.522 70.366 68.868 -0.040 0.000 0.996 8 T HN 0.797 nan 8.240 nan 0.000 0.513 9 Q N 0.272 120.061 119.800 -0.018 0.000 7.477 9 Q HA -0.207 4.133 4.340 -0.000 0.000 0.351 9 Q C 1.542 177.531 176.000 -0.018 0.000 1.352 9 Q CA 1.009 56.804 55.803 -0.013 0.000 0.510 9 Q CB -2.042 26.694 28.738 -0.004 0.000 0.164 9 Q HN 0.880 nan 8.270 nan 0.000 0.852 10 A N 0.318 123.123 122.820 -0.025 0.000 2.085 10 A HA 0.057 4.377 4.320 -0.000 0.000 0.208 10 A C 1.699 179.265 177.584 -0.030 0.000 1.191 10 A CA 1.022 53.042 52.037 -0.028 0.000 0.799 10 A CB 0.007 18.986 19.000 -0.034 0.000 0.877 10 A HN 0.378 nan 8.150 nan 0.000 0.473 11 Q N 0.045 119.825 119.800 -0.034 0.000 2.137 11 Q HA -0.142 4.198 4.340 -0.000 0.000 0.198 11 Q C 1.683 177.666 176.000 -0.027 0.000 0.960 11 Q CA 1.410 57.191 55.803 -0.036 0.000 0.847 11 Q CB 0.004 28.715 28.738 -0.046 0.000 0.915 11 Q HN 0.794 nan 8.270 nan 0.000 0.448 12 E N -0.141 120.045 120.200 -0.023 0.000 2.031 12 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 12 E C 2.059 178.650 176.600 -0.016 0.000 0.994 12 E CA 1.769 58.159 56.400 -0.018 0.000 0.800 12 E CB -0.314 29.377 29.700 -0.015 0.000 0.752 12 E HN 0.422 nan 8.360 nan 0.000 0.447 13 T N -0.476 114.068 114.554 -0.016 0.000 2.833 13 T HA -0.230 4.120 4.350 -0.000 0.000 0.269 13 T C 1.932 176.623 174.700 -0.015 0.000 1.054 13 T CA 1.476 63.568 62.100 -0.015 0.000 1.135 13 T CB -0.103 68.757 68.868 -0.014 0.000 0.869 13 T HN 0.081 nan 8.240 nan 0.000 0.466 14 Q N 0.107 119.896 119.800 -0.018 0.000 2.137 14 Q HA 0.150 4.489 4.340 -0.000 0.000 0.198 14 Q C 2.615 178.605 176.000 -0.017 0.000 0.960 14 Q CA 1.157 56.949 55.803 -0.018 0.000 0.847 14 Q CB -0.394 28.331 28.738 -0.023 0.000 0.915 14 Q HN 0.719 nan 8.270 nan 0.000 0.448 15 G N 0.829 109.619 108.800 -0.017 0.000 2.511 15 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 15 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 15 G C 1.300 176.192 174.900 -0.012 0.000 1.133 15 G CA 0.483 45.573 45.100 -0.015 0.000 0.792 15 G HN 0.376 nan 8.290 nan 0.000 0.539 16 Q N 0.238 120.031 119.800 -0.012 0.000 2.089 16 Q HA 0.238 4.578 4.340 -0.000 0.000 0.195 16 Q C 2.650 178.645 176.000 -0.009 0.000 0.963 16 Q CA 1.121 56.918 55.803 -0.010 0.000 0.834 16 Q CB -0.587 28.145 28.738 -0.009 0.000 0.906 16 Q HN 0.204 nan 8.270 nan 0.000 0.452 17 A N 2.301 125.115 122.820 -0.010 0.000 1.896 17 A HA -0.253 4.066 4.320 -0.000 0.000 0.220 17 A C 2.518 180.097 177.584 -0.008 0.000 1.206 17 A CA 2.854 54.885 52.037 -0.009 0.000 0.647 17 A CB -1.319 17.675 19.000 -0.010 0.000 0.828 17 A HN 0.628 nan 8.150 nan 0.000 0.455 18 A N -0.918 121.896 122.820 -0.009 0.000 1.972 18 A HA 0.194 4.514 4.320 -0.000 0.000 0.219 18 A C 2.439 180.018 177.584 -0.007 0.000 1.169 18 A CA 2.139 54.171 52.037 -0.008 0.000 0.635 18 A CB -0.830 18.164 19.000 -0.010 0.000 0.810 18 A HN 1.170 nan 8.150 nan 0.000 0.446 19 A N -0.434 122.381 122.820 -0.007 0.000 1.898 19 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 19 A C 2.195 179.776 177.584 -0.005 0.000 1.183 19 A CA 1.139 53.172 52.037 -0.006 0.000 0.622 19 A CB -0.377 18.619 19.000 -0.007 0.000 0.824 19 A HN 0.507 nan 8.150 nan 0.000 0.444 20 R N -0.308 120.189 120.500 -0.005 0.000 2.094 20 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 20 R C 2.341 178.638 176.300 -0.004 0.000 1.137 20 R CA 1.517 57.614 56.100 -0.005 0.000 0.943 20 R CB -0.500 29.797 30.300 -0.005 0.000 0.850 20 R HN 0.479 nan 8.270 nan 0.000 0.433 21 A N 0.286 123.103 122.820 -0.004 0.000 2.172 21 A HA -0.012 4.307 4.320 -0.000 0.000 0.216 21 A C 2.033 179.615 177.584 -0.003 0.000 1.154 21 A CA 1.542 53.577 52.037 -0.004 0.000 0.701 21 A CB -0.285 18.712 19.000 -0.004 0.000 0.789 21 A HN 0.450 nan 8.150 nan 0.000 0.465 22 A N -0.910 121.908 122.820 -0.004 0.000 2.014 22 A HA 0.514 4.833 4.320 -0.000 0.000 0.210 22 A C 2.278 179.860 177.584 -0.003 0.000 1.188 22 A CA 1.098 53.133 52.037 -0.003 0.000 0.731 22 A CB -0.563 18.435 19.000 -0.004 0.000 0.858 22 A HN 0.830 nan 8.150 nan 0.000 0.464 23 A N 0.038 122.856 122.820 -0.003 0.000 2.014 23 A HA 0.312 4.632 4.320 -0.000 0.000 0.218 23 A C 2.344 179.927 177.584 -0.002 0.000 1.163 23 A CA 1.623 53.658 52.037 -0.003 0.000 0.652 23 A CB -0.669 18.329 19.000 -0.003 0.000 0.808 23 A HN 0.849 nan 8.150 nan 0.000 0.449 24 A N 0.335 123.154 122.820 -0.002 0.000 1.872 24 A HA -0.125 4.194 4.320 -0.000 0.000 0.214 24 A C 1.673 179.256 177.584 -0.002 0.000 1.187 24 A CA 1.707 53.743 52.037 -0.002 0.000 0.614 24 A CB -0.579 18.419 19.000 -0.002 0.000 0.826 24 A HN 0.387 nan 8.150 nan 0.000 0.442 25 D N -0.663 119.736 120.400 -0.002 0.000 2.265 25 D HA -0.118 4.522 4.640 -0.000 0.000 0.208 25 D C 1.644 177.944 176.300 -0.001 0.000 0.977 25 D CA 1.191 55.190 54.000 -0.001 0.000 0.871 25 D CB -0.099 40.700 40.800 -0.001 0.000 0.925 25 D HN 0.430 nan 8.370 nan 0.000 0.485 26 L N -0.199 121.023 121.223 -0.001 0.000 2.316 26 L HA 0.296 4.636 4.340 -0.000 0.000 0.207 26 L C 1.977 178.846 176.870 -0.001 0.000 1.070 26 L CA 0.971 55.810 54.840 -0.001 0.000 0.820 26 L CB -0.537 41.522 42.059 -0.001 0.000 0.992 26 L HN -0.080 nan 8.230 nan 0.000 0.466 27 A N 0.181 123.000 122.820 -0.001 0.000 1.978 27 A HA -0.070 4.249 4.320 -0.000 0.000 0.220 27 A C 2.249 179.833 177.584 -0.001 0.000 1.170 27 A CA 1.628 53.664 52.037 -0.001 0.000 0.636 27 A CB -1.043 17.956 19.000 -0.001 0.000 0.810 27 A HN 0.561 nan 8.150 nan 0.000 0.448 28 A N -1.679 121.141 122.820 -0.001 0.000 2.238 28 A HA 0.413 4.733 4.320 -0.000 0.000 0.208 28 A C 1.765 179.348 177.584 -0.000 0.000 1.177 28 A CA 1.116 53.153 52.037 -0.001 0.000 0.804 28 A CB -1.045 17.954 19.000 -0.000 0.000 0.823 28 A HN 1.884 nan 8.150 nan 0.000 0.482 29 G N -0.738 108.062 108.800 -0.000 0.000 2.225 29 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.267 29 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.267 29 G C 0.148 175.048 174.900 -0.000 0.000 1.024 29 G CA 0.478 45.578 45.100 -0.000 0.000 0.784 29 G HN 0.769 nan 8.290 nan 0.000 0.507 30 Q N 0.678 120.478 119.800 -0.000 0.000 2.337 30 Q HA 0.295 4.635 4.340 -0.000 0.000 0.255 30 Q C -0.511 175.489 176.000 0.000 0.000 0.997 30 Q CA -0.662 55.141 55.803 0.000 0.000 0.925 30 Q CB 0.389 29.127 28.738 0.000 0.000 1.212 30 Q HN 0.331 nan 8.270 nan 0.000 0.436 31 D N 3.218 123.618 120.400 0.000 0.000 2.488 31 D HA -0.018 4.622 4.640 -0.000 0.000 0.238 31 D C -0.688 175.613 176.300 0.000 0.000 1.138 31 D CA 0.525 54.525 54.000 0.000 0.000 0.873 31 D CB 0.558 41.359 40.800 0.001 0.000 1.183 31 D HN 0.368 nan 8.370 nan 0.000 0.458 32 D N 1.917 122.318 120.400 0.000 0.000 2.412 32 D HA 0.019 4.659 4.640 -0.000 0.000 0.257 32 D C 0.184 176.485 176.300 0.001 0.000 1.217 32 D CA 0.374 54.374 54.000 0.000 0.000 0.897 32 D CB 0.436 41.236 40.800 0.000 0.000 1.132 32 D HN 0.273 nan 8.370 nan 0.000 0.493 33 E N 2.923 123.123 120.200 0.001 0.000 2.546 33 E HA 0.242 4.592 4.350 -0.000 0.000 0.227 33 E C -2.262 174.339 176.600 0.002 0.000 1.009 33 E CA -1.729 54.672 56.400 0.002 0.000 0.813 33 E CB 0.449 30.151 29.700 0.002 0.000 1.269 33 E HN 0.174 nan 8.360 nan 0.000 0.432 34 P HA 0.148 nan 4.420 nan 0.000 0.267 34 P C -0.651 176.651 177.300 0.003 0.000 1.205 34 P CA -0.017 63.084 63.100 0.002 0.000 0.765 34 P CB 0.706 32.407 31.700 0.002 0.000 0.828 35 R N 1.207 121.709 120.500 0.003 0.000 2.929 35 R HA 0.682 5.022 4.340 -0.000 0.000 0.259 35 R C -0.949 175.354 176.300 0.005 0.000 1.141 35 R CA -1.136 54.967 56.100 0.005 0.000 0.991 35 R CB 0.522 30.825 30.300 0.005 0.000 1.287 35 R HN 0.150 nan 8.270 nan 0.000 0.450 36 I N 2.481 123.055 120.570 0.006 0.000 2.304 36 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 36 I C 0.380 176.502 176.117 0.007 0.000 1.018 36 I CA -0.670 60.634 61.300 0.007 0.000 1.260 36 I CB 1.148 39.154 38.000 0.010 0.000 1.390 36 I HN 0.308 nan 8.210 nan 0.000 0.475 37 L N 5.407 126.633 121.223 0.005 0.000 2.461 37 L HA 0.206 4.546 4.340 -0.000 0.000 0.259 37 L C 0.319 177.193 176.870 0.007 0.000 1.248 37 L CA -0.014 54.828 54.840 0.004 0.000 0.823 37 L CB 0.071 42.131 42.059 0.000 0.000 1.111 37 L HN 0.593 nan 8.230 nan 0.000 0.516 38 E N -0.508 119.697 120.200 0.007 0.000 2.238 38 E HA 0.522 4.872 4.350 -0.000 0.000 0.267 38 E C -0.851 175.752 176.600 0.005 0.000 0.887 38 E CA -0.827 55.580 56.400 0.011 0.000 0.769 38 E CB 2.113 31.823 29.700 0.016 0.000 1.187 38 E HN 0.659 nan 8.360 nan 0.000 0.416 39 A N 3.575 126.397 122.820 0.005 0.000 2.425 39 A HA 0.336 4.656 4.320 -0.000 0.000 0.242 39 A C -2.130 175.454 177.584 0.000 0.000 1.077 39 A CA -1.047 50.987 52.037 -0.005 0.000 0.781 39 A CB -0.439 18.553 19.000 -0.014 0.000 1.020 39 A HN 0.352 nan 8.150 nan 0.000 0.494 40 P HA 0.116 nan 4.420 nan 0.000 0.268 40 P C 0.097 177.400 177.300 0.006 0.000 1.189 40 P CA 0.656 63.755 63.100 -0.002 0.000 0.771 40 P CB 0.191 31.885 31.700 -0.010 0.000 0.822 41 A N 4.591 127.419 122.820 0.013 0.000 2.531 41 A HA 0.226 4.546 4.320 -0.000 0.000 0.236 41 A C -1.762 175.835 177.584 0.022 0.000 1.062 41 A CA -0.825 51.226 52.037 0.023 0.000 0.760 41 A CB -1.496 17.519 19.000 0.026 0.000 0.995 41 A HN 0.423 nan 8.150 nan 0.000 0.501 42 P HA 0.077 nan 4.420 nan 0.000 0.255 42 P C -0.789 176.531 177.300 0.034 0.000 1.173 42 P CA 0.409 63.534 63.100 0.041 0.000 0.780 42 P CB 0.159 31.898 31.700 0.064 0.000 0.758 43 D N 2.026 122.441 120.400 0.025 0.000 2.494 43 D HA 0.406 5.046 4.640 -0.000 0.000 0.259 43 D C 1.151 177.473 176.300 0.037 0.000 1.109 43 D CA -1.005 53.011 54.000 0.027 0.000 1.040 43 D CB 0.248 41.060 40.800 0.019 0.000 1.175 43 D HN 0.115 nan 8.370 nan 0.000 0.584 44 A N -0.396 122.447 122.820 0.038 0.000 2.024 44 A HA -0.148 4.171 4.320 -0.000 0.000 0.220 44 A C 1.852 179.477 177.584 0.067 0.000 1.164 44 A CA 1.179 53.245 52.037 0.048 0.000 0.643 44 A CB -0.576 18.449 19.000 0.042 0.000 0.806 44 A HN 0.521 nan 8.150 nan 0.000 0.451 45 R N -1.298 119.240 120.500 0.063 0.000 2.468 45 R HA 0.168 4.508 4.340 -0.000 0.000 0.280 45 R C 0.560 176.901 176.300 0.068 0.000 0.963 45 R CA -0.341 55.816 56.100 0.096 0.000 1.083 45 R CB 0.207 30.554 30.300 0.079 0.000 1.200 45 R HN 0.344 nan 8.270 nan 0.000 0.541 46 R N 1.455 121.964 120.500 0.014 0.000 2.449 46 R HA 0.120 4.459 4.340 -0.000 0.000 0.296 46 R C -0.843 175.373 176.300 -0.140 0.000 1.047 46 R CA 0.222 56.268 56.100 -0.089 0.000 1.018 46 R CB 0.797 31.030 30.300 -0.111 0.000 0.962 46 R HN -0.098 nan 8.270 nan 0.000 0.428 47 V N 6.009 125.763 119.914 -0.267 0.000 2.628 47 V HA 0.410 4.530 4.120 -0.000 0.000 0.306 47 V C -1.463 174.379 176.094 -0.420 0.000 1.045 47 V CA -0.686 61.417 62.300 -0.328 0.000 0.905 47 V CB 1.642 33.105 31.823 -0.599 0.000 0.997 47 V HN 0.681 nan 8.190 nan 0.000 0.436 48 Y N 4.055 124.268 120.300 -0.146 0.000 2.331 48 Y HA 0.632 5.182 4.550 -0.000 0.000 0.338 48 Y C 0.055 175.911 175.900 -0.075 0.000 0.992 48 Y CA -0.677 57.372 58.100 -0.086 0.000 1.121 48 Y CB 2.041 40.457 38.460 -0.073 0.000 1.184 48 Y HN 0.339 nan 8.280 nan 0.000 0.469 49 V N 4.209 124.187 119.914 0.107 0.000 2.378 49 V HA 0.305 4.425 4.120 -0.000 0.000 0.288 49 V C -0.813 175.387 176.094 0.175 0.000 1.016 49 V CA -1.089 61.274 62.300 0.105 0.000 0.840 49 V CB 1.225 33.072 31.823 0.040 0.000 0.994 49 V HN 0.737 nan 8.190 nan 0.000 0.431 50 N N 2.947 121.719 118.700 0.119 0.000 2.434 50 N HA 0.325 5.064 4.740 -0.000 0.000 0.272 50 N C -0.682 174.870 175.510 0.070 0.000 1.040 50 N CA -0.415 52.688 53.050 0.089 0.000 0.956 50 N CB 1.101 39.627 38.487 0.066 0.000 1.108 50 N HN 0.627 nan 8.380 nan 0.000 0.481 51 D N 3.012 123.455 120.400 0.072 0.000 2.485 51 D HA 0.268 4.907 4.640 -0.000 0.000 0.221 51 D C -1.995 174.294 176.300 -0.019 0.000 1.112 51 D CA -2.367 51.654 54.000 0.036 0.000 0.911 51 D CB 0.943 41.833 40.800 0.150 0.000 1.019 51 D HN 0.296 nan 8.370 nan 0.000 0.516 52 P HA 0.046 nan 4.420 nan 0.000 0.236 52 P C 0.269 177.520 177.300 -0.081 0.000 1.172 52 P CA 0.557 63.611 63.100 -0.077 0.000 0.759 52 P CB -0.028 31.607 31.700 -0.108 0.000 0.843 53 A N -0.331 122.415 122.820 -0.124 0.000 2.704 53 A HA -0.262 4.058 4.320 -0.000 0.000 0.299 53 A C 0.321 177.852 177.584 -0.089 0.000 1.507 53 A CA 0.990 52.984 52.037 -0.071 0.000 0.776 53 A CB -2.805 16.253 19.000 0.096 0.000 1.027 53 A HN 0.508 nan 8.150 nan 0.000 0.475 54 H N -2.970 116.001 119.070 -0.166 0.000 2.626 54 H HA -0.243 4.313 4.556 -0.000 0.000 0.317 54 H C 0.547 175.772 175.328 -0.171 0.000 1.140 54 H CA 1.592 57.440 56.048 -0.333 0.000 1.134 54 H CB -2.063 27.560 29.762 -0.232 0.000 1.486 54 H HN 1.555 nan 8.280 nan 0.000 0.417 55 F N -4.141 115.866 119.950 0.096 0.000 2.884 55 F HA -0.225 4.302 4.527 -0.000 0.000 0.294 55 F C 1.436 177.406 175.800 0.284 0.000 0.723 55 F CA 0.020 58.145 58.000 0.208 0.000 1.294 55 F CB -1.900 37.231 39.000 0.219 0.000 1.551 55 F HN 0.584 nan 8.300 nan 0.000 0.363 56 A N 0.327 123.332 122.820 0.309 0.000 2.466 56 A HA 0.606 4.926 4.320 -0.000 0.000 0.238 56 A C 1.505 179.258 177.584 0.281 0.000 1.074 56 A CA 0.389 52.545 52.037 0.197 0.000 0.774 56 A CB 0.355 19.409 19.000 0.091 0.000 1.015 56 A HN 1.002 nan 8.150 nan 0.000 0.498 57 A N 1.319 124.217 122.820 0.130 0.000 2.067 57 A HA 0.296 4.616 4.320 -0.000 0.000 0.219 57 A C 1.031 178.740 177.584 0.208 0.000 1.158 57 A CA 1.680 53.787 52.037 0.116 0.000 0.661 57 A CB -0.904 18.073 19.000 -0.038 0.000 0.801 57 A HN 2.031 nan 8.150 nan 0.000 0.452 58 V N -2.805 117.201 119.914 0.153 0.000 2.823 58 V HA 0.823 4.943 4.120 -0.000 0.000 0.312 58 V C -0.582 175.581 176.094 0.114 0.000 1.072 58 V CA 0.043 62.421 62.300 0.129 0.000 0.937 58 V CB 1.577 33.458 31.823 0.096 0.000 1.013 58 V HN 0.505 nan 8.190 nan 0.000 0.430 59 T N 1.766 116.370 114.554 0.084 0.000 2.865 59 T HA 0.788 5.138 4.350 -0.000 0.000 0.294 59 T C -0.885 173.816 174.700 0.002 0.000 1.119 59 T CA -0.799 61.334 62.100 0.056 0.000 1.007 59 T CB 2.142 71.032 68.868 0.037 0.000 1.225 59 T HN 0.888 nan 8.240 nan 0.000 0.515 60 Q N 0.214 119.988 119.800 -0.045 0.000 2.372 60 Q HA 0.494 4.834 4.340 -0.000 0.000 0.273 60 Q C -1.281 174.549 176.000 -0.282 0.000 1.078 60 Q CA -0.758 54.912 55.803 -0.222 0.000 0.806 60 Q CB 3.056 31.560 28.738 -0.390 0.000 1.332 60 Q HN 0.724 nan 8.270 nan 0.000 0.435 61 Q N 1.984 121.576 119.800 -0.347 0.000 2.293 61 Q HA 0.472 4.812 4.340 -0.000 0.000 0.261 61 Q C -1.523 174.177 176.000 -0.501 0.000 0.960 61 Q CA -0.516 55.135 55.803 -0.254 0.000 0.882 61 Q CB 0.852 29.530 28.738 -0.099 0.000 1.275 61 Q HN 0.506 nan 8.270 nan 0.000 0.445 62 F N 2.742 122.670 119.950 -0.037 0.000 2.411 62 F HA 0.335 4.862 4.527 -0.000 0.000 0.352 62 F C -0.283 175.442 175.800 -0.125 0.000 1.123 62 F CA -0.888 57.062 58.000 -0.084 0.000 1.044 62 F CB 1.481 40.417 39.000 -0.106 0.000 1.135 62 F HN 0.200 nan 8.300 nan 0.000 0.461 63 V N 5.581 125.457 119.914 -0.062 0.000 2.368 63 V HA 0.351 4.470 4.120 -0.000 0.000 0.266 63 V C 0.099 176.061 176.094 -0.219 0.000 1.045 63 V CA -0.473 61.650 62.300 -0.295 0.000 0.899 63 V CB 0.408 32.080 31.823 -0.252 0.000 1.006 63 V HN 0.560 nan 8.190 nan 0.000 0.470 64 I N 3.041 123.442 120.570 -0.282 0.000 2.474 64 I HA 0.347 4.517 4.170 -0.000 0.000 0.294 64 I C 0.203 176.224 176.117 -0.161 0.000 1.005 64 I CA -0.563 60.633 61.300 -0.173 0.000 1.113 64 I CB 1.978 39.895 38.000 -0.137 0.000 1.289 64 I HN 0.438 nan 8.210 nan 0.000 0.436 65 D N 5.073 125.414 120.400 -0.098 0.000 2.429 65 D HA 0.032 4.671 4.640 -0.000 0.000 0.253 65 D C 1.320 177.606 176.300 -0.024 0.000 1.294 65 D CA 0.289 54.255 54.000 -0.057 0.000 1.063 65 D CB 0.900 41.675 40.800 -0.043 0.000 1.096 65 D HN 0.788 nan 8.370 nan 0.000 0.516 66 G N 3.048 111.851 108.800 0.006 0.000 2.462 66 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 66 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 66 G C 1.417 176.356 174.900 0.065 0.000 1.121 66 G CA 0.552 45.711 45.100 0.099 0.000 0.758 66 G HN 0.410 nan 8.290 nan 0.000 0.559 67 E N 0.918 121.135 120.200 0.028 0.000 2.033 67 E HA 0.179 4.528 4.350 -0.000 0.000 0.189 67 E C 2.598 179.194 176.600 -0.005 0.000 0.979 67 E CA 1.250 57.655 56.400 0.008 0.000 0.802 67 E CB -0.566 29.138 29.700 0.006 0.000 0.763 67 E HN 0.222 nan 8.360 nan 0.000 0.449 68 A N -0.225 122.589 122.820 -0.010 0.000 2.169 68 A HA 0.296 4.616 4.320 -0.000 0.000 0.212 68 A C 1.565 179.134 177.584 -0.025 0.000 1.153 68 A CA 0.835 52.861 52.037 -0.018 0.000 0.756 68 A CB -0.820 18.168 19.000 -0.020 0.000 0.813 68 A HN 0.441 nan 8.150 nan 0.000 0.471 69 G N -0.298 108.488 108.800 -0.023 0.000 2.371 69 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.299 69 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.299 69 G C 0.068 174.937 174.900 -0.052 0.000 1.014 69 G CA 0.655 45.732 45.100 -0.038 0.000 1.097 69 G HN 0.742 nan 8.290 nan 0.000 0.512 70 R N 0.008 120.478 120.500 -0.050 0.000 2.513 70 R HA 0.473 4.812 4.340 -0.000 0.000 0.301 70 R C 0.117 176.384 176.300 -0.054 0.000 0.968 70 R CA -0.838 55.233 56.100 -0.049 0.000 0.872 70 R CB 1.555 31.832 30.300 -0.037 0.000 1.177 70 R HN 0.098 nan 8.270 nan 0.000 0.444 71 V N 7.280 127.166 119.914 -0.046 0.000 2.425 71 V HA -0.006 4.114 4.120 -0.000 0.000 0.276 71 V C 1.488 177.567 176.094 -0.024 0.000 1.017 71 V CA 0.475 62.762 62.300 -0.021 0.000 1.062 71 V CB 0.341 32.178 31.823 0.024 0.000 0.997 71 V HN 0.727 nan 8.190 nan 0.000 0.476 72 I N 2.078 122.622 120.570 -0.044 0.000 3.956 72 I HA 0.692 4.862 4.170 -0.000 0.000 0.333 72 I C 0.830 176.921 176.117 -0.043 0.000 1.302 72 I CA 0.391 61.663 61.300 -0.046 0.000 1.122 72 I CB 0.231 38.194 38.000 -0.062 0.000 1.013 72 I HN 0.652 nan 8.210 nan 0.000 0.405 73 G N 0.959 109.734 108.800 -0.041 0.000 2.324 73 G HA2 0.492 4.452 3.960 -0.000 0.000 0.293 73 G HA3 0.492 4.452 3.960 -0.000 0.000 0.293 73 G C -1.634 173.218 174.900 -0.079 0.000 1.297 73 G CA -0.841 44.227 45.100 -0.053 0.000 0.853 73 G HN 0.048 nan 8.290 nan 0.000 0.535 74 M N -0.075 119.443 119.600 -0.137 0.000 2.471 74 M HA 0.506 4.986 4.480 -0.000 0.000 0.284 74 M C -1.697 174.446 176.300 -0.261 0.000 1.203 74 M CA -0.711 54.441 55.300 -0.248 0.000 0.915 74 M CB 2.562 35.004 32.600 -0.264 0.000 1.734 74 M HN 0.376 nan 8.290 nan 0.000 0.485 75 I N 1.915 122.293 120.570 -0.320 0.000 2.499 75 I HA 0.334 4.503 4.170 -0.000 0.000 0.288 75 I C -0.841 175.144 176.117 -0.221 0.000 1.048 75 I CA -0.562 60.516 61.300 -0.370 0.000 1.062 75 I CB 1.835 39.493 38.000 -0.569 0.000 1.238 75 I HN 0.586 nan 8.210 nan 0.000 0.426 76 D N 4.533 124.865 120.400 -0.113 0.000 2.382 76 D HA 0.527 5.167 4.640 -0.000 0.000 0.245 76 D C 0.471 176.859 176.300 0.146 0.000 1.120 76 D CA 0.376 54.377 54.000 0.002 0.000 0.890 76 D CB 1.856 42.678 40.800 0.037 0.000 1.201 76 D HN 0.764 nan 8.370 nan 0.000 0.433 77 G N -0.221 108.634 108.800 0.093 0.000 3.015 77 G HA2 0.626 4.586 3.960 -0.000 0.000 0.281 77 G HA3 0.626 4.586 3.960 -0.000 0.000 0.281 77 G C 0.114 175.045 174.900 0.052 0.000 1.386 77 G CA -0.459 44.675 45.100 0.057 0.000 0.959 77 G HN 0.453 nan 8.290 nan 0.000 0.522 78 G N -1.070 107.737 108.800 0.013 0.000 3.022 78 G HA2 0.441 4.401 3.960 -0.000 0.000 0.157 78 G HA3 0.441 4.401 3.960 -0.000 0.000 0.157 78 G C -0.844 174.159 174.900 0.172 0.000 1.468 78 G CA -0.574 44.594 45.100 0.113 0.000 1.058 78 G HN 0.504 nan 8.290 nan 0.000 0.581 79 F N 1.120 121.100 119.950 0.051 0.000 2.424 79 F HA 0.466 4.993 4.527 -0.000 0.000 0.356 79 F C 0.920 176.721 175.800 0.001 0.000 1.110 79 F CA -1.238 56.808 58.000 0.076 0.000 1.161 79 F CB 0.011 39.137 39.000 0.209 0.000 1.115 79 F HN 0.272 nan 8.300 nan 0.000 0.507 80 L N 5.560 126.589 121.223 -0.323 0.000 3.833 80 L HA -0.222 4.118 4.340 -0.000 0.000 0.447 80 L C -2.221 174.488 176.870 -0.268 0.000 1.213 80 L CA -0.439 54.169 54.840 -0.387 0.000 0.801 80 L CB -1.665 39.977 42.059 -0.696 0.000 1.676 80 L HN 0.442 nan 8.230 nan 0.000 0.883 81 P HA 0.109 nan 4.420 nan 0.000 0.272 81 P C -0.415 176.796 177.300 -0.149 0.000 1.230 81 P CA -0.083 62.869 63.100 -0.246 0.000 0.788 81 P CB 0.526 31.999 31.700 -0.379 0.000 0.949 82 N N 1.831 120.453 118.700 -0.130 0.000 2.485 82 N HA 0.275 5.014 4.740 -0.000 0.000 0.243 82 N C -2.329 173.172 175.510 -0.015 0.000 0.987 82 N CA -1.530 51.478 53.050 -0.070 0.000 0.940 82 N CB 0.544 38.991 38.487 -0.066 0.000 1.122 82 N HN 0.348 nan 8.380 nan 0.000 0.509 83 P HA 0.129 nan 4.420 nan 0.000 0.279 83 P C -0.904 176.332 177.300 -0.106 0.000 1.239 83 P CA -0.386 62.703 63.100 -0.019 0.000 0.789 83 P CB 1.325 33.001 31.700 -0.040 0.000 0.933 84 V N 0.782 120.631 119.914 -0.109 0.000 2.789 84 V HA 0.643 4.763 4.120 -0.000 0.000 0.311 84 V C -0.864 175.085 176.094 -0.241 0.000 1.073 84 V CA -0.982 61.221 62.300 -0.160 0.000 0.921 84 V CB 2.152 33.935 31.823 -0.066 0.000 1.009 84 V HN 0.226 nan 8.190 nan 0.000 0.426 85 V N 3.797 123.531 119.914 -0.301 0.000 2.409 85 V HA 0.727 4.847 4.120 -0.000 0.000 0.290 85 V C 0.857 176.751 176.094 -0.333 0.000 1.017 85 V CA -0.181 61.881 62.300 -0.397 0.000 0.841 85 V CB 1.423 32.968 31.823 -0.462 0.000 1.003 85 V HN 1.464 nan 8.190 nan 0.000 0.426 86 A N 3.191 125.667 122.820 -0.574 0.000 2.550 86 A HA 0.020 4.340 4.320 -0.000 0.000 0.263 86 A C 1.383 178.840 177.584 -0.212 0.000 1.065 86 A CA 0.143 51.870 52.037 -0.518 0.000 0.786 86 A CB -0.251 18.178 19.000 -0.951 0.000 0.985 86 A HN 0.895 nan 8.150 nan 0.000 0.518 87 D N 2.023 122.375 120.400 -0.080 0.000 2.157 87 D HA -0.218 4.422 4.640 -0.000 0.000 0.191 87 D C 1.305 177.600 176.300 -0.009 0.000 1.004 87 D CA 2.179 56.172 54.000 -0.011 0.000 0.854 87 D CB -0.080 40.740 40.800 0.033 0.000 0.936 87 D HN 0.881 nan 8.370 nan 0.000 0.446 88 D N -0.930 119.466 120.400 -0.008 0.000 2.338 88 D HA 0.084 4.723 4.640 -0.000 0.000 0.239 88 D C 1.383 177.688 176.300 0.010 0.000 1.095 88 D CA 0.880 54.890 54.000 0.016 0.000 0.888 88 D CB -0.539 40.289 40.800 0.046 0.000 0.899 88 D HN 0.235 nan 8.370 nan 0.000 0.525 89 G N 0.231 109.014 108.800 -0.028 0.000 2.187 89 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.261 89 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.261 89 G C 1.147 176.054 174.900 0.012 0.000 1.000 89 G CA 1.066 46.159 45.100 -0.013 0.000 0.718 89 G HN 0.657 nan 8.290 nan 0.000 0.519 90 S N -1.012 114.704 115.700 0.027 0.000 2.446 90 S HA 0.526 4.995 4.470 -0.000 0.000 0.225 90 S C 0.653 175.419 174.600 0.278 0.000 1.016 90 S CA 1.004 59.298 58.200 0.158 0.000 0.943 90 S CB -0.086 63.263 63.200 0.248 0.000 0.786 90 S HN 1.704 nan 8.310 nan 0.000 0.508 91 F N 0.315 120.294 119.950 0.048 0.000 2.711 91 F HA 0.792 5.319 4.527 -0.000 0.000 0.313 91 F C -1.321 174.497 175.800 0.030 0.000 1.141 91 F CA -2.259 55.771 58.000 0.050 0.000 0.941 91 F CB 0.908 39.931 39.000 0.038 0.000 1.349 91 F HN 0.076 nan 8.300 nan 0.000 0.464 92 I N 0.215 120.849 120.570 0.107 0.000 2.740 92 I HA 1.041 5.211 4.170 -0.000 0.000 0.303 92 I C -0.831 175.442 176.117 0.261 0.000 1.044 92 I CA -1.173 60.125 61.300 -0.003 0.000 1.064 92 I CB 1.853 39.787 38.000 -0.109 0.000 1.249 92 I HN 1.070 nan 8.210 nan 0.000 0.433 93 A N 2.813 125.729 122.820 0.159 0.000 2.593 93 A HA 0.867 5.186 4.320 -0.000 0.000 0.290 93 A C -1.361 176.297 177.584 0.123 0.000 1.126 93 A CA -0.585 51.565 52.037 0.188 0.000 0.695 93 A CB 1.631 20.782 19.000 0.252 0.000 1.290 93 A HN 1.100 nan 8.150 nan 0.000 0.414 94 H N -1.378 117.772 119.070 0.132 0.000 3.016 94 H HA 0.799 5.355 4.556 -0.000 0.000 0.362 94 H C -0.652 174.633 175.328 -0.072 0.000 1.233 94 H CA -0.745 55.316 56.048 0.021 0.000 1.124 94 H CB 1.874 31.647 29.762 0.019 0.000 1.850 94 H HN 0.998 nan 8.280 nan 0.000 0.549 95 A N 1.930 124.737 122.820 -0.021 0.000 2.276 95 A HA 0.514 4.833 4.320 -0.000 0.000 0.316 95 A C -0.222 177.084 177.584 -0.463 0.000 1.229 95 A CA -0.284 51.595 52.037 -0.264 0.000 0.851 95 A CB 1.202 20.031 19.000 -0.286 0.000 1.165 95 A HN 0.654 nan 8.150 nan 0.000 0.513 96 S N 0.936 116.166 115.700 -0.784 0.000 2.671 96 S HA 0.857 5.327 4.470 -0.000 0.000 0.299 96 S C -0.576 173.553 174.600 -0.785 0.000 1.116 96 S CA -0.339 57.347 58.200 -0.857 0.000 0.912 96 S CB 1.748 64.327 63.200 -1.034 0.000 1.130 96 S HN 0.765 nan 8.310 nan 0.000 0.501 97 T N 1.886 116.238 114.554 -0.336 0.000 2.928 97 T HA 0.620 4.970 4.350 -0.000 0.000 0.296 97 T C -0.651 174.038 174.700 -0.019 0.000 1.000 97 T CA -0.514 61.488 62.100 -0.163 0.000 0.989 97 T CB 1.130 69.950 68.868 -0.079 0.000 1.005 97 T HN 0.892 nan 8.240 nan 0.000 0.442 98 V N 0.332 120.185 119.914 -0.102 0.000 3.155 98 V HA 0.960 5.080 4.120 -0.000 0.000 0.313 98 V C -1.538 174.273 176.094 -0.471 0.000 1.162 98 V CA -1.175 61.074 62.300 -0.086 0.000 1.048 98 V CB 1.828 33.682 31.823 0.051 0.000 1.092 98 V HN 0.727 nan 8.190 nan 0.000 0.447 99 F N -0.350 119.612 119.950 0.020 0.000 2.601 99 F HA 0.574 5.101 4.527 -0.000 0.000 0.309 99 F C 1.307 177.098 175.800 -0.015 0.000 1.089 99 F CA -0.080 57.914 58.000 -0.009 0.000 0.940 99 F CB 2.464 41.440 39.000 -0.040 0.000 1.273 99 F HN 0.666 nan 8.300 nan 0.000 0.450 100 S N 0.598 116.380 115.700 0.138 0.000 2.474 100 S HA 0.035 4.504 4.470 -0.000 0.000 0.235 100 S C 0.747 175.385 174.600 0.064 0.000 0.997 100 S CA 0.746 58.988 58.200 0.069 0.000 0.949 100 S CB -0.129 63.094 63.200 0.038 0.000 0.766 100 S HN 0.514 nan 8.310 nan 0.000 0.517 101 R N 0.387 120.937 120.500 0.084 0.000 2.653 101 R HA 0.495 4.835 4.340 -0.000 0.000 0.269 101 R C -0.092 176.222 176.300 0.023 0.000 1.603 101 R CA -0.060 56.063 56.100 0.038 0.000 1.671 101 R CB -0.610 29.699 30.300 0.015 0.000 1.300 101 R HN 0.361 nan 8.270 nan 0.000 0.668 102 I N 0.008 120.605 120.570 0.045 0.000 4.856 102 I HA -0.495 3.674 4.170 -0.000 0.000 0.039 102 I C 1.193 177.295 176.117 -0.024 0.000 0.634 102 I CA 2.514 63.825 61.300 0.019 0.000 0.417 102 I CB -1.121 36.864 38.000 -0.024 0.000 0.446 102 I HN 0.460 nan 8.210 nan 0.000 0.151 103 A N 0.869 123.580 122.820 -0.183 0.000 2.508 103 A HA 0.556 4.876 4.320 -0.000 0.000 0.250 103 A C 0.636 177.840 177.584 -0.635 0.000 1.208 103 A CA 0.529 52.261 52.037 -0.509 0.000 0.960 103 A CB 0.028 18.768 19.000 -0.433 0.000 1.099 103 A HN 0.604 nan 8.150 nan 0.000 0.542 104 R N -2.796 117.539 120.500 -0.274 0.000 2.987 104 R HA 0.793 5.133 4.340 -0.000 0.000 0.248 104 R C 0.597 176.932 176.300 0.059 0.000 1.264 104 R CA -0.209 55.801 56.100 -0.150 0.000 1.026 104 R CB 0.135 30.362 30.300 -0.121 0.000 1.286 104 R HN 1.169 nan 8.270 nan 0.000 0.483 105 G N 0.358 109.202 108.800 0.075 0.000 2.632 105 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.224 105 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.224 105 G C -0.924 174.072 174.900 0.161 0.000 1.341 105 G CA 0.045 45.201 45.100 0.095 0.000 0.880 105 G HN 0.923 nan 8.290 nan 0.000 0.566 106 E N 0.342 120.599 120.200 0.095 0.000 2.480 106 E HA 0.227 4.576 4.350 -0.000 0.000 0.258 106 E C 0.923 177.532 176.600 0.016 0.000 0.984 106 E CA -0.100 56.332 56.400 0.053 0.000 0.930 106 E CB 0.267 29.972 29.700 0.009 0.000 0.936 106 E HN 0.559 nan 8.360 nan 0.000 0.466 107 R N 3.016 123.482 120.500 -0.056 0.000 2.308 107 R HA 0.193 4.533 4.340 -0.000 0.000 0.305 107 R C -1.050 175.090 176.300 -0.267 0.000 1.053 107 R CA -0.128 55.758 56.100 -0.356 0.000 0.957 107 R CB 0.977 31.110 30.300 -0.277 0.000 1.022 107 R HN 0.378 nan 8.270 nan 0.000 0.461 108 T N 3.834 118.203 114.554 -0.307 0.000 2.815 108 T HA 0.213 4.563 4.350 -0.000 0.000 0.289 108 T C -1.272 173.387 174.700 -0.067 0.000 1.000 108 T CA -0.824 61.193 62.100 -0.139 0.000 0.958 108 T CB 1.275 70.089 68.868 -0.090 0.000 0.944 108 T HN 0.487 nan 8.240 nan 0.000 0.442 109 D N 2.867 123.208 120.400 -0.098 0.000 2.177 109 D HA 0.545 5.185 4.640 -0.000 0.000 0.247 109 D C -0.434 175.824 176.300 -0.070 0.000 1.063 109 D CA 0.024 53.924 54.000 -0.166 0.000 0.867 109 D CB 1.013 41.655 40.800 -0.264 0.000 1.168 109 D HN 0.618 nan 8.370 nan 0.000 0.445 110 Y N -1.450 118.725 120.300 -0.207 0.000 2.638 110 Y HA 0.658 5.208 4.550 -0.000 0.000 0.335 110 Y C -1.585 174.248 175.900 -0.111 0.000 1.155 110 Y CA -1.325 56.685 58.100 -0.150 0.000 1.046 110 Y CB 0.630 39.028 38.460 -0.104 0.000 1.303 110 Y HN 0.068 nan 8.280 nan 0.000 0.460 111 V N 1.836 121.764 119.914 0.023 0.000 2.459 111 V HA 0.469 4.589 4.120 -0.000 0.000 0.295 111 V C -0.636 175.548 176.094 0.151 0.000 1.029 111 V CA -0.703 61.619 62.300 0.037 0.000 0.874 111 V CB 1.485 33.327 31.823 0.031 0.000 0.985 111 V HN 0.828 nan 8.190 nan 0.000 0.438 112 E N 2.427 122.721 120.200 0.157 0.000 2.238 112 E HA 0.682 5.032 4.350 -0.000 0.000 0.267 112 E C -1.546 174.905 176.600 -0.249 0.000 0.887 112 E CA -0.588 55.757 56.400 -0.091 0.000 0.769 112 E CB 2.622 32.225 29.700 -0.162 0.000 1.187 112 E HN 0.448 nan 8.360 nan 0.000 0.416 113 V N 3.678 123.360 119.914 -0.386 0.000 2.495 113 V HA 0.469 4.589 4.120 -0.000 0.000 0.298 113 V C -0.963 174.880 176.094 -0.419 0.000 1.031 113 V CA -0.684 61.487 62.300 -0.215 0.000 0.871 113 V CB 0.891 32.622 31.823 -0.152 0.000 0.988 113 V HN 0.527 nan 8.190 nan 0.000 0.432 114 F N 1.513 121.491 119.950 0.047 0.000 2.520 114 F HA 0.387 4.914 4.527 -0.000 0.000 0.322 114 F C 0.466 176.318 175.800 0.088 0.000 1.103 114 F CA -0.747 57.273 58.000 0.033 0.000 0.926 114 F CB 1.407 40.397 39.000 -0.017 0.000 1.154 114 F HN 0.440 nan 8.300 nan 0.000 0.453 115 D N 4.765 125.310 120.400 0.241 0.000 2.434 115 D HA 0.042 4.681 4.640 -0.000 0.000 0.252 115 D C -1.704 174.705 176.300 0.182 0.000 1.185 115 D CA -1.008 53.103 54.000 0.185 0.000 0.886 115 D CB 1.506 42.384 40.800 0.129 0.000 1.148 115 D HN 0.198 nan 8.370 nan 0.000 0.483 116 P HA -0.064 nan 4.420 nan 0.000 0.242 116 P C 1.063 178.418 177.300 0.092 0.000 1.197 116 P CA 0.371 63.551 63.100 0.134 0.000 0.765 116 P CB 0.240 32.016 31.700 0.127 0.000 0.936 117 V N -2.941 117.021 119.914 0.080 0.000 3.137 117 V HA 0.063 4.183 4.120 -0.000 0.000 0.236 117 V C 2.024 178.146 176.094 0.047 0.000 1.260 117 V CA 1.347 63.678 62.300 0.052 0.000 1.244 117 V CB -0.791 31.058 31.823 0.044 0.000 1.016 117 V HN 0.105 nan 8.190 nan 0.000 0.477 118 T N -1.291 113.299 114.554 0.060 0.000 3.067 118 T HA 0.182 4.532 4.350 -0.000 0.000 0.261 118 T C 1.297 176.038 174.700 0.068 0.000 1.110 118 T CA 0.866 62.999 62.100 0.056 0.000 1.113 118 T CB -0.495 68.409 68.868 0.058 0.000 0.917 118 T HN 0.709 nan 8.240 nan 0.000 0.499 119 L N -0.372 120.906 121.223 0.093 0.000 4.232 119 L HA -0.134 4.206 4.340 -0.000 0.000 0.415 119 L C -0.057 176.944 176.870 0.219 0.000 1.168 119 L CA -0.032 54.870 54.840 0.102 0.000 0.966 119 L CB -2.006 40.047 42.059 -0.010 0.000 2.052 119 L HN 0.418 nan 8.230 nan 0.000 0.887 120 L N 1.118 122.472 121.223 0.217 0.000 2.399 120 L HA 0.471 4.811 4.340 -0.000 0.000 0.266 120 L C -1.721 175.285 176.870 0.226 0.000 1.114 120 L CA -1.758 53.211 54.840 0.215 0.000 0.804 120 L CB 0.734 42.855 42.059 0.103 0.000 1.146 120 L HN -0.217 nan 8.230 nan 0.000 0.451 121 P HA 0.143 nan 4.420 nan 0.000 0.281 121 P C -0.052 177.146 177.300 -0.170 0.000 1.252 121 P CA -0.337 62.583 63.100 -0.300 0.000 0.778 121 P CB 1.164 32.665 31.700 -0.332 0.000 0.895 122 T N -0.484 113.953 114.554 -0.196 0.000 2.971 122 T HA 0.525 4.874 4.350 -0.000 0.000 0.252 122 T C 0.566 175.193 174.700 -0.122 0.000 1.022 122 T CA -0.077 61.957 62.100 -0.111 0.000 0.980 122 T CB 0.289 69.114 68.868 -0.072 0.000 1.044 122 T HN 0.512 nan 8.240 nan 0.000 0.501 123 A N 0.780 123.498 122.820 -0.169 0.000 2.515 123 A HA 0.658 4.978 4.320 -0.000 0.000 0.298 123 A C -1.870 175.633 177.584 -0.134 0.000 1.059 123 A CA -0.675 51.285 52.037 -0.128 0.000 0.698 123 A CB 1.680 20.618 19.000 -0.104 0.000 1.289 123 A HN 0.181 nan 8.150 nan 0.000 0.404 124 D N 2.171 122.523 120.400 -0.080 0.000 2.505 124 D HA 0.527 5.167 4.640 -0.000 0.000 0.250 124 D C -1.435 174.863 176.300 -0.003 0.000 1.164 124 D CA 0.010 53.985 54.000 -0.042 0.000 0.870 124 D CB 0.919 41.666 40.800 -0.088 0.000 1.160 124 D HN 0.423 nan 8.370 nan 0.000 0.549 125 I N 3.238 123.841 120.570 0.054 0.000 2.420 125 I HA 0.188 4.358 4.170 -0.000 0.000 0.282 125 I C 0.367 176.535 176.117 0.085 0.000 1.019 125 I CA -0.692 60.646 61.300 0.064 0.000 1.130 125 I CB 1.845 39.889 38.000 0.074 0.000 1.262 125 I HN 0.253 nan 8.210 nan 0.000 0.454 126 E N 6.773 127.002 120.200 0.047 0.000 2.373 126 E HA 0.377 4.727 4.350 -0.000 0.000 0.267 126 E C -1.156 175.404 176.600 -0.067 0.000 1.032 126 E CA -0.453 55.953 56.400 0.010 0.000 0.889 126 E CB 0.914 30.597 29.700 -0.027 0.000 0.984 126 E HN 0.498 nan 8.360 nan 0.000 0.425 127 L N 6.630 127.751 121.223 -0.170 0.000 2.287 127 L HA 0.458 4.798 4.340 -0.000 0.000 0.287 127 L C -1.965 174.669 176.870 -0.393 0.000 1.022 127 L CA -2.293 52.315 54.840 -0.388 0.000 0.814 127 L CB 1.188 43.022 42.059 -0.375 0.000 1.217 127 L HN 0.500 nan 8.230 nan 0.000 0.420 128 P HA 0.066 nan 4.420 nan 0.000 0.272 128 P C -0.579 176.587 177.300 -0.224 0.000 1.230 128 P CA 0.015 62.937 63.100 -0.296 0.000 0.788 128 P CB 0.679 32.225 31.700 -0.257 0.000 0.949 129 D N 0.079 120.401 120.400 -0.131 0.000 2.945 129 D HA -0.205 4.435 4.640 -0.000 0.000 0.225 129 D C 0.349 176.608 176.300 -0.069 0.000 1.158 129 D CA 1.425 55.376 54.000 -0.081 0.000 0.805 129 D CB -2.169 38.596 40.800 -0.059 0.000 1.098 129 D HN 0.753 nan 8.370 nan 0.000 0.426 130 A N -1.138 121.624 122.820 -0.095 0.000 2.519 130 A HA -0.168 4.151 4.320 -0.000 0.000 0.297 130 A C -0.787 176.776 177.584 -0.036 0.000 1.472 130 A CA 0.996 52.987 52.037 -0.076 0.000 0.739 130 A CB -1.040 17.939 19.000 -0.034 0.000 1.096 130 A HN 0.358 nan 8.150 nan 0.000 0.414 131 P HA 0.023 nan 4.420 nan 0.000 0.252 131 P C 0.538 177.927 177.300 0.148 0.000 1.218 131 P CA 0.191 63.339 63.100 0.080 0.000 0.807 131 P CB 0.174 31.993 31.700 0.198 0.000 1.072 132 R N 0.219 120.711 120.500 -0.012 0.000 2.698 132 R HA 0.132 4.472 4.340 -0.000 0.000 0.266 132 R C -0.000 176.415 176.300 0.193 0.000 1.026 132 R CA -0.198 55.912 56.100 0.018 0.000 1.102 132 R CB 0.023 30.226 30.300 -0.162 0.000 0.978 132 R HN 0.048 nan 8.270 nan 0.000 0.436 133 F N 4.341 124.333 119.950 0.070 0.000 2.390 133 F HA 0.249 4.776 4.527 -0.000 0.000 0.361 133 F C -0.641 175.148 175.800 -0.018 0.000 1.124 133 F CA -1.409 56.646 58.000 0.092 0.000 1.149 133 F CB 0.231 39.363 39.000 0.219 0.000 1.160 133 F HN 0.268 nan 8.300 nan 0.000 0.501 134 L N 7.864 129.106 121.223 0.032 0.000 2.261 134 L HA 0.602 4.942 4.340 -0.000 0.000 0.289 134 L C -0.349 176.163 176.870 -0.597 0.000 1.059 134 L CA -0.655 54.021 54.840 -0.272 0.000 0.816 134 L CB 1.006 43.033 42.059 -0.054 0.000 1.191 134 L HN 0.476 nan 8.230 nan 0.000 0.431 135 V N 2.285 121.742 119.914 -0.763 0.000 3.147 135 V HA 0.649 4.769 4.120 -0.000 0.000 0.299 135 V C 0.231 176.033 176.094 -0.487 0.000 1.302 135 V CA -0.450 61.351 62.300 -0.832 0.000 1.015 135 V CB 2.292 33.172 31.823 -1.573 0.000 1.086 135 V HN 0.724 nan 8.190 nan 0.000 0.437 136 G N 2.704 111.425 108.800 -0.132 0.000 2.368 136 G HA2 0.291 4.250 3.960 -0.000 0.000 0.233 136 G HA3 0.291 4.250 3.960 -0.000 0.000 0.233 136 G C 0.140 175.108 174.900 0.113 0.000 1.267 136 G CA 0.486 45.741 45.100 0.258 0.000 0.873 136 G HN 0.982 nan 8.290 nan 0.000 0.539 137 T N 2.751 117.523 114.554 0.365 0.000 2.769 137 T HA 0.230 4.580 4.350 -0.000 0.000 0.293 137 T C -0.797 174.139 174.700 0.393 0.000 0.931 137 T CA 0.511 62.734 62.100 0.205 0.000 1.139 137 T CB 0.103 69.082 68.868 0.185 0.000 0.881 137 T HN 0.305 nan 8.240 nan 0.000 0.532 138 Y N 3.860 124.135 120.300 -0.041 0.000 2.345 138 Y HA 0.333 4.883 4.550 -0.000 0.000 0.331 138 Y C -1.863 173.930 175.900 -0.179 0.000 0.959 138 Y CA -3.562 54.378 58.100 -0.267 0.000 1.204 138 Y CB 1.083 39.349 38.460 -0.323 0.000 1.135 138 Y HN 0.450 nan 8.280 nan 0.000 0.477 139 P HA -0.197 nan 4.420 nan 0.000 0.216 139 P C 0.433 177.397 177.300 -0.560 0.000 1.154 139 P CA 2.063 64.969 63.100 -0.324 0.000 0.865 139 P CB 0.097 31.562 31.700 -0.391 0.000 0.789 140 W N -2.039 119.309 121.300 0.079 0.000 3.468 140 W HA 0.188 4.848 4.660 -0.000 0.000 0.352 140 W C 1.533 178.017 176.519 -0.060 0.000 1.212 140 W CA -0.116 57.219 57.345 -0.017 0.000 1.770 140 W CB -0.643 28.716 29.460 -0.167 0.000 1.005 140 W HN -0.062 nan 8.180 nan 0.000 0.766 141 M N -0.758 118.860 119.600 0.029 0.000 2.492 141 M HA 0.167 4.646 4.480 -0.000 0.000 0.255 141 M C 0.075 176.429 176.300 0.090 0.000 1.139 141 M CA 1.002 56.330 55.300 0.045 0.000 1.096 141 M CB -0.230 32.412 32.600 0.069 0.000 1.360 141 M HN -0.351 nan 8.290 nan 0.000 0.480 142 T N 0.501 115.067 114.554 0.021 0.000 2.991 142 T HA 0.506 4.856 4.350 -0.000 0.000 0.303 142 T C -0.831 173.853 174.700 -0.025 0.000 1.015 142 T CA -0.411 61.717 62.100 0.048 0.000 1.007 142 T CB 2.108 71.009 68.868 0.055 0.000 1.034 142 T HN -0.040 nan 8.240 nan 0.000 0.446 143 S N 2.545 118.269 115.700 0.040 0.000 2.566 143 S HA 0.474 4.944 4.470 -0.000 0.000 0.273 143 S C -0.712 173.985 174.600 0.163 0.000 1.157 143 S CA -0.820 57.445 58.200 0.109 0.000 0.938 143 S CB 1.080 64.450 63.200 0.282 0.000 1.087 143 S HN 0.565 nan 8.310 nan 0.000 0.474 144 L N 3.069 124.416 121.223 0.207 0.000 2.380 144 L HA 0.329 4.669 4.340 -0.000 0.000 0.273 144 L C 1.118 178.160 176.870 0.286 0.000 1.138 144 L CA -0.445 54.538 54.840 0.237 0.000 0.832 144 L CB 0.632 42.826 42.059 0.224 0.000 1.124 144 L HN 0.785 nan 8.230 nan 0.000 0.454 145 T N -0.058 114.653 114.554 0.262 0.000 2.926 145 T HA 0.104 4.453 4.350 -0.000 0.000 0.307 145 T C -1.530 173.315 174.700 0.242 0.000 1.059 145 T CA -1.444 60.819 62.100 0.272 0.000 1.122 145 T CB 0.794 69.818 68.868 0.261 0.000 0.972 145 T HN 0.468 nan 8.240 nan 0.000 0.545 146 P HA -0.165 nan 4.420 nan 0.000 0.217 146 P C 1.181 178.574 177.300 0.154 0.000 1.148 146 P CA 1.372 64.582 63.100 0.184 0.000 0.828 146 P CB 0.007 31.803 31.700 0.161 0.000 0.783 147 D N -0.729 119.760 120.400 0.147 0.000 2.347 147 D HA -0.041 4.599 4.640 -0.000 0.000 0.215 147 D C 1.384 177.779 176.300 0.159 0.000 0.976 147 D CA 1.040 55.117 54.000 0.130 0.000 0.884 147 D CB -0.942 39.918 40.800 0.101 0.000 0.915 147 D HN 0.251 nan 8.370 nan 0.000 0.526 148 G N 1.227 110.149 108.800 0.204 0.000 2.147 148 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.244 148 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.244 148 G C 0.802 175.841 174.900 0.233 0.000 1.005 148 G CA 0.612 45.889 45.100 0.296 0.000 0.713 148 G HN 0.503 nan 8.290 nan 0.000 0.515 149 K N -0.799 119.688 120.400 0.145 0.000 2.380 149 K HA 0.212 4.532 4.320 -0.000 0.000 0.198 149 K C 0.414 177.059 176.600 0.076 0.000 1.070 149 K CA 0.543 56.868 56.287 0.064 0.000 1.040 149 K CB 0.919 33.450 32.500 0.052 0.000 0.903 149 K HN 0.258 nan 8.250 nan 0.000 0.549 150 T N 1.709 116.344 114.554 0.135 0.000 2.792 150 T HA 0.373 4.723 4.350 -0.000 0.000 0.280 150 T C -1.201 173.592 174.700 0.155 0.000 0.990 150 T CA -0.610 61.578 62.100 0.147 0.000 0.960 150 T CB 1.644 70.644 68.868 0.221 0.000 0.939 150 T HN 0.049 nan 8.240 nan 0.000 0.439 151 L N 4.775 126.076 121.223 0.130 0.000 2.295 151 L HA 0.665 5.005 4.340 -0.000 0.000 0.285 151 L C -1.389 175.538 176.870 0.094 0.000 1.035 151 L CA -0.815 54.110 54.840 0.142 0.000 0.806 151 L CB 0.522 42.682 42.059 0.168 0.000 1.214 151 L HN 0.577 nan 8.230 nan 0.000 0.426 152 L N 6.312 127.552 121.223 0.029 0.000 2.305 152 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 152 L C -0.694 176.133 176.870 -0.071 0.000 1.013 152 L CA -0.512 54.230 54.840 -0.162 0.000 0.819 152 L CB 1.166 42.995 42.059 -0.384 0.000 1.227 152 L HN 0.543 nan 8.230 nan 0.000 0.417 153 F N 1.415 121.310 119.950 -0.090 0.000 2.561 153 F HA 0.600 5.127 4.527 -0.000 0.000 0.321 153 F C -0.886 174.926 175.800 0.019 0.000 1.065 153 F CA -1.344 56.643 58.000 -0.022 0.000 0.934 153 F CB 0.926 39.927 39.000 0.000 0.000 1.215 153 F HN 0.269 nan 8.300 nan 0.000 0.471 154 Y N 2.530 122.882 120.300 0.087 0.000 2.304 154 Y HA 0.356 4.906 4.550 -0.000 0.000 0.328 154 Y C -0.414 175.608 175.900 0.204 0.000 1.123 154 Y CA -0.393 57.731 58.100 0.039 0.000 1.218 154 Y CB 1.079 39.593 38.460 0.090 0.000 1.207 154 Y HN 0.839 nan 8.280 nan 0.000 0.495 155 Q N 5.977 125.371 119.800 -0.676 0.000 2.331 155 Q HA 0.213 4.553 4.340 -0.000 0.000 0.267 155 Q C -0.910 174.489 176.000 -1.001 0.000 1.006 155 Q CA -0.545 54.973 55.803 -0.475 0.000 0.818 155 Q CB 1.123 29.728 28.738 -0.222 0.000 1.276 155 Q HN 0.904 nan 8.270 nan 0.000 0.450 156 F N 2.371 121.821 119.950 -0.833 0.000 2.383 156 F HA 0.327 4.854 4.527 -0.000 0.000 0.287 156 F C 0.290 175.868 175.800 -0.370 0.000 1.069 156 F CA 0.275 57.809 58.000 -0.778 0.000 1.402 156 F CB 0.869 39.139 39.000 -1.217 0.000 1.116 156 F HN 0.440 nan 8.300 nan 0.000 0.549 157 S N 0.627 116.184 115.700 -0.238 0.000 2.526 157 S HA 0.415 4.885 4.470 -0.000 0.000 0.293 157 S C -1.828 172.713 174.600 -0.099 0.000 1.092 157 S CA -1.426 56.653 58.200 -0.203 0.000 0.980 157 S CB 1.446 64.653 63.200 0.012 0.000 1.048 157 S HN 0.069 nan 8.310 nan 0.000 0.483 158 P HA 0.272 nan 4.420 nan 0.000 0.233 158 P C -0.130 177.057 177.300 -0.189 0.000 1.167 158 P CA 0.322 63.348 63.100 -0.123 0.000 0.770 158 P CB 0.133 31.789 31.700 -0.073 0.000 0.837 159 A N -0.181 122.502 122.820 -0.228 0.000 2.612 159 A HA 0.642 4.962 4.320 -0.000 0.000 0.293 159 A C -3.117 174.284 177.584 -0.306 0.000 1.075 159 A CA -1.549 50.340 52.037 -0.246 0.000 0.680 159 A CB 0.915 19.823 19.000 -0.153 0.000 1.279 159 A HN -0.217 nan 8.150 nan 0.000 0.411 160 P HA 0.536 nan 4.420 nan 0.000 0.275 160 P C -0.405 176.735 177.300 -0.267 0.000 1.227 160 P CA 0.247 63.132 63.100 -0.357 0.000 0.781 160 P CB 1.469 33.037 31.700 -0.221 0.000 0.906 161 A N 2.047 124.661 122.820 -0.343 0.000 2.597 161 A HA 0.594 4.914 4.320 -0.000 0.000 0.292 161 A C -1.684 175.727 177.584 -0.289 0.000 1.057 161 A CA -0.511 51.385 52.037 -0.234 0.000 0.674 161 A CB 1.185 20.069 19.000 -0.194 0.000 1.278 161 A HN 0.265 nan 8.150 nan 0.000 0.416 162 V N 0.750 120.513 119.914 -0.251 0.000 2.588 162 V HA 0.702 4.822 4.120 -0.000 0.000 0.304 162 V C 0.731 176.488 176.094 -0.561 0.000 1.042 162 V CA 0.046 62.117 62.300 -0.382 0.000 0.877 162 V CB 1.905 33.574 31.823 -0.257 0.000 0.996 162 V HN 1.491 nan 8.190 nan 0.000 0.425 163 G N 2.989 111.132 108.800 -1.096 0.000 2.400 163 G HA2 0.576 4.536 3.960 -0.000 0.000 0.301 163 G HA3 0.576 4.536 3.960 -0.000 0.000 0.301 163 G C -0.909 173.581 174.900 -0.684 0.000 1.154 163 G CA -0.378 44.099 45.100 -1.037 0.000 0.852 163 G HN 0.588 nan 8.290 nan 0.000 0.511 164 V N 1.902 121.581 119.914 -0.393 0.000 2.378 164 V HA 0.415 4.535 4.120 -0.000 0.000 0.288 164 V C -0.332 175.640 176.094 -0.203 0.000 1.016 164 V CA -0.673 61.425 62.300 -0.336 0.000 0.840 164 V CB 1.378 32.942 31.823 -0.432 0.000 0.994 164 V HN 0.510 nan 8.190 nan 0.000 0.431 165 V N 3.227 123.141 119.914 -0.001 0.000 2.407 165 V HA 0.360 4.479 4.120 -0.000 0.000 0.291 165 V C -0.378 175.748 176.094 0.053 0.000 1.018 165 V CA -0.569 61.784 62.300 0.089 0.000 0.842 165 V CB 1.927 33.893 31.823 0.239 0.000 0.996 165 V HN 0.899 nan 8.190 nan 0.000 0.426 166 D N 4.207 124.622 120.400 0.024 0.000 2.374 166 D HA 0.244 4.883 4.640 -0.000 0.000 0.240 166 D C 1.060 177.365 176.300 0.009 0.000 1.229 166 D CA 0.042 54.056 54.000 0.024 0.000 0.895 166 D CB 0.864 41.671 40.800 0.011 0.000 1.046 166 D HN 0.452 nan 8.370 nan 0.000 0.498 167 L N 2.638 123.855 121.223 -0.009 0.000 2.093 167 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 167 L C 2.212 179.017 176.870 -0.108 0.000 1.085 167 L CA 0.777 55.569 54.840 -0.080 0.000 0.755 167 L CB -0.365 41.601 42.059 -0.156 0.000 0.904 167 L HN 0.482 nan 8.230 nan 0.000 0.435 168 E N 0.809 120.963 120.200 -0.077 0.000 2.049 168 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 168 E C 2.057 178.631 176.600 -0.044 0.000 1.007 168 E CA 1.524 57.886 56.400 -0.062 0.000 0.809 168 E CB -0.192 29.491 29.700 -0.028 0.000 0.749 168 E HN 0.423 nan 8.360 nan 0.000 0.450 169 G N -0.462 108.324 108.800 -0.024 0.000 2.985 169 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.209 169 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.209 169 G C -0.127 174.765 174.900 -0.012 0.000 1.165 169 G CA 0.253 45.345 45.100 -0.014 0.000 0.776 169 G HN 0.245 nan 8.290 nan 0.000 0.541 170 K N -1.138 119.250 120.400 -0.020 0.000 3.150 170 K HA -0.117 4.203 4.320 -0.000 0.000 0.267 170 K C -0.044 176.569 176.600 0.021 0.000 1.028 170 K CA 0.283 56.562 56.287 -0.013 0.000 0.753 170 K CB -1.859 30.623 32.500 -0.029 0.000 1.288 170 K HN 0.640 nan 8.250 nan 0.000 0.473 171 A N 0.653 123.499 122.820 0.043 0.000 2.520 171 A HA 0.646 4.966 4.320 -0.000 0.000 0.298 171 A C -0.895 176.762 177.584 0.123 0.000 1.051 171 A CA -0.851 51.234 52.037 0.081 0.000 0.690 171 A CB 0.845 19.876 19.000 0.053 0.000 1.281 171 A HN 0.275 nan 8.150 nan 0.000 0.402 172 F N 2.232 122.203 119.950 0.036 0.000 2.484 172 F HA 0.425 4.951 4.527 -0.000 0.000 0.360 172 F C 0.892 176.719 175.800 0.046 0.000 1.101 172 F CA 0.201 58.235 58.000 0.057 0.000 1.251 172 F CB 0.812 39.849 39.000 0.062 0.000 1.132 172 F HN 0.577 nan 8.300 nan 0.000 0.570 173 K N 4.946 124.881 120.400 -0.776 0.000 2.118 173 K HA 0.211 4.531 4.320 -0.000 0.000 0.214 173 K C -0.018 176.050 176.600 -0.887 0.000 1.023 173 K CA 0.817 56.736 56.287 -0.614 0.000 0.948 173 K CB -0.260 32.043 32.500 -0.328 0.000 0.851 173 K HN 0.831 nan 8.250 nan 0.000 0.455 174 R N -1.186 118.684 120.500 -1.050 0.000 2.741 174 R HA 0.353 4.693 4.340 -0.000 0.000 0.276 174 R C -1.054 175.086 176.300 -0.267 0.000 1.028 174 R CA -0.752 55.027 56.100 -0.535 0.000 0.865 174 R CB 0.386 30.570 30.300 -0.194 0.000 1.268 174 R HN -0.153 nan 8.270 nan 0.000 0.475 175 M N 2.385 122.001 119.600 0.025 0.000 2.144 175 M HA 0.351 4.831 4.480 -0.000 0.000 0.356 175 M C -0.430 175.821 176.300 -0.083 0.000 1.217 175 M CA -0.538 54.750 55.300 -0.020 0.000 1.087 175 M CB 0.740 33.374 32.600 0.057 0.000 1.609 175 M HN 0.490 nan 8.290 nan 0.000 0.467 176 L N 3.939 125.081 121.223 -0.134 0.000 2.278 176 L HA 0.228 4.568 4.340 -0.000 0.000 0.287 176 L C 0.134 176.965 176.870 -0.065 0.000 1.072 176 L CA -0.697 54.092 54.840 -0.085 0.000 0.819 176 L CB 0.298 42.311 42.059 -0.077 0.000 1.176 176 L HN 0.503 nan 8.230 nan 0.000 0.435 177 D N 3.284 123.655 120.400 -0.047 0.000 2.458 177 D HA 0.273 4.913 4.640 -0.000 0.000 0.243 177 D C 0.076 176.359 176.300 -0.028 0.000 1.146 177 D CA 0.303 54.276 54.000 -0.046 0.000 0.877 177 D CB 1.728 42.506 40.800 -0.036 0.000 1.176 177 D HN 0.291 nan 8.370 nan 0.000 0.461 178 V N -0.077 119.821 119.914 -0.027 0.000 3.130 178 V HA 0.755 4.874 4.120 -0.000 0.000 0.310 178 V C -2.808 173.286 176.094 0.000 0.000 1.158 178 V CA -1.842 60.459 62.300 0.002 0.000 1.029 178 V CB 2.156 34.016 31.823 0.061 0.000 1.057 178 V HN 0.299 nan 8.190 nan 0.000 0.436 179 P HA 0.383 nan 4.420 nan 0.000 0.284 179 P C -0.632 176.684 177.300 0.026 0.000 1.292 179 P CA -0.362 62.768 63.100 0.049 0.000 0.800 179 P CB 0.429 32.213 31.700 0.140 0.000 1.188 180 D N -0.203 120.221 120.400 0.041 0.000 2.836 180 D HA 0.024 4.664 4.640 -0.000 0.000 0.221 180 D C 0.052 176.395 176.300 0.073 0.000 1.062 180 D CA 0.650 54.674 54.000 0.039 0.000 1.264 180 D CB -1.046 39.811 40.800 0.095 0.000 1.161 180 D HN 0.216 nan 8.370 nan 0.000 0.451 181 c N 0.164 118.711 118.600 -0.088 0.000 2.871 181 c HA 0.691 5.260 4.570 -0.000 0.000 0.351 181 c C -0.392 173.367 174.090 -0.552 0.000 1.338 181 c CA -0.935 55.369 56.329 -0.042 0.000 1.686 181 c CB 1.041 43.635 42.510 0.139 0.000 2.135 181 c HN 0.369 nan 8.230 nan 0.000 0.476 182 Y N -1.214 119.129 120.300 0.072 0.000 2.480 182 Y HA 0.543 5.093 4.550 -0.000 0.000 0.329 182 Y C -0.260 175.704 175.900 0.106 0.000 1.127 182 Y CA -0.066 57.926 58.100 -0.180 0.000 1.037 182 Y CB 0.811 39.295 38.460 0.040 0.000 1.320 182 Y HN 1.017 nan 8.280 nan 0.000 0.446 183 H N 0.897 119.875 119.070 -0.152 0.000 4.888 183 H HA -0.021 4.535 4.556 -0.000 0.000 0.276 183 H C -1.678 173.442 175.328 -0.346 0.000 0.563 183 H CA 0.134 56.077 56.048 -0.174 0.000 0.732 183 H CB -0.139 29.587 29.762 -0.060 0.000 0.931 183 H HN 0.625 nan 8.280 nan 0.000 0.315 184 I N 2.833 123.150 120.570 -0.421 0.000 2.503 184 I HA 0.241 4.411 4.170 -0.000 0.000 0.282 184 I C -0.899 175.007 176.117 -0.352 0.000 1.059 184 I CA -0.181 60.932 61.300 -0.312 0.000 1.081 184 I CB 0.754 38.587 38.000 -0.279 0.000 1.210 184 I HN 0.224 nan 8.210 nan 0.000 0.450 185 F N 7.232 127.228 119.950 0.077 0.000 2.359 185 F HA 0.471 4.997 4.527 -0.000 0.000 0.369 185 F C -2.425 173.394 175.800 0.032 0.000 1.084 185 F CA -2.737 55.039 58.000 -0.373 0.000 1.096 185 F CB 0.777 39.207 39.000 -0.949 0.000 1.335 185 F HN 0.160 nan 8.300 nan 0.000 0.457 186 P HA 0.268 nan 4.420 nan 0.000 0.284 186 P C 0.544 178.108 177.300 0.438 0.000 1.253 186 P CA -0.309 63.059 63.100 0.448 0.000 0.800 186 P CB 1.631 33.574 31.700 0.405 0.000 0.961 187 T N -0.871 113.909 114.554 0.377 0.000 2.964 187 T HA 0.577 4.927 4.350 -0.000 0.000 0.250 187 T C 0.467 175.294 174.700 0.212 0.000 0.982 187 T CA 0.082 62.369 62.100 0.311 0.000 0.959 187 T CB 0.098 69.176 68.868 0.350 0.000 1.141 187 T HN 0.488 nan 8.240 nan 0.000 0.494 188 A N 1.843 124.778 122.820 0.192 0.000 2.566 188 A HA 0.762 5.082 4.320 -0.000 0.000 0.292 188 A C -2.406 175.255 177.584 0.128 0.000 1.112 188 A CA -1.812 50.297 52.037 0.119 0.000 0.707 188 A CB 1.081 20.113 19.000 0.053 0.000 1.302 188 A HN -0.044 nan 8.150 nan 0.000 0.409 189 P HA -0.091 nan 4.420 nan 0.000 0.234 189 P C -0.081 177.205 177.300 -0.024 0.000 1.162 189 P CA 1.892 65.036 63.100 0.073 0.000 0.759 189 P CB 0.056 31.776 31.700 0.033 0.000 0.813 190 D N -3.770 116.543 120.400 -0.146 0.000 2.567 190 D HA 0.078 4.718 4.640 -0.000 0.000 0.268 190 D C -0.362 175.718 176.300 -0.367 0.000 1.448 190 D CA -0.195 53.422 54.000 -0.638 0.000 0.811 190 D CB -0.168 40.280 40.800 -0.587 0.000 1.192 190 D HN -0.166 nan 8.370 nan 0.000 0.488 191 T N 0.423 114.989 114.554 0.021 0.000 2.916 191 T HA 0.671 5.021 4.350 -0.000 0.000 0.305 191 T C -1.205 173.615 174.700 0.200 0.000 1.119 191 T CA -0.728 61.370 62.100 -0.004 0.000 1.008 191 T CB 1.754 70.574 68.868 -0.080 0.000 1.129 191 T HN 0.174 nan 8.240 nan 0.000 0.480 192 F N 0.037 120.013 119.950 0.043 0.000 2.693 192 F HA 0.850 5.377 4.527 -0.000 0.000 0.309 192 F C -2.246 173.535 175.800 -0.031 0.000 1.129 192 F CA -1.884 56.180 58.000 0.106 0.000 0.948 192 F CB 0.687 39.779 39.000 0.153 0.000 1.315 192 F HN 0.415 nan 8.300 nan 0.000 0.447 193 F N 2.089 122.247 119.950 0.346 0.000 2.483 193 F HA 0.833 5.360 4.527 -0.000 0.000 0.329 193 F C 0.116 176.236 175.800 0.533 0.000 1.064 193 F CA -0.854 57.330 58.000 0.307 0.000 0.986 193 F CB 2.092 41.200 39.000 0.179 0.000 1.218 193 F HN 0.404 nan 8.300 nan 0.000 0.484 194 M N 1.100 121.083 119.600 0.638 0.000 2.658 194 M HA 0.357 4.837 4.480 -0.000 0.000 0.295 194 M C -1.131 175.566 176.300 0.661 0.000 1.248 194 M CA -0.795 54.866 55.300 0.602 0.000 0.843 194 M CB 2.776 35.616 32.600 0.399 0.000 1.749 194 M HN 0.591 nan 8.290 nan 0.000 0.464 195 H N 0.301 119.728 119.070 0.596 0.000 2.457 195 H HA 0.547 5.103 4.556 -0.000 0.000 0.335 195 H C -1.723 173.864 175.328 0.432 0.000 1.115 195 H CA -0.729 55.609 56.048 0.484 0.000 1.219 195 H CB 1.300 31.303 29.762 0.401 0.000 1.471 195 H HN 0.808 nan 8.280 nan 0.000 0.491 196 c N 4.913 123.483 118.600 -0.050 0.000 2.397 196 c HA 0.280 4.850 4.570 -0.000 0.000 0.343 196 c C 2.028 176.055 174.090 -0.105 0.000 1.188 196 c CA -0.838 55.510 56.329 0.032 0.000 1.992 196 c CB 1.366 44.015 42.510 0.232 0.000 2.358 196 c HN 0.997 nan 8.230 nan 0.000 0.518 197 R N 1.477 122.030 120.500 0.089 0.000 2.096 197 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 197 R C 1.596 177.907 176.300 0.018 0.000 1.139 197 R CA 2.806 58.945 56.100 0.064 0.000 0.952 197 R CB -0.456 29.929 30.300 0.142 0.000 0.854 197 R HN 0.962 nan 8.270 nan 0.000 0.436 198 D N -1.636 118.777 120.400 0.022 0.000 2.309 198 D HA -0.053 4.587 4.640 -0.000 0.000 0.212 198 D C 1.214 177.449 176.300 -0.108 0.000 0.968 198 D CA 1.495 55.478 54.000 -0.029 0.000 0.882 198 D CB -0.105 40.674 40.800 -0.036 0.000 0.918 198 D HN 0.547 nan 8.370 nan 0.000 0.503 199 G N -0.887 107.841 108.800 -0.121 0.000 2.211 199 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.201 199 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.201 199 G C 0.444 175.237 174.900 -0.179 0.000 0.997 199 G CA 0.280 45.126 45.100 -0.422 0.000 0.652 199 G HN 0.787 nan 8.290 nan 0.000 0.500 200 S N 0.179 115.959 115.700 0.134 0.000 2.661 200 S HA 0.817 5.287 4.470 -0.000 0.000 0.265 200 S C 0.363 175.316 174.600 0.589 0.000 1.225 200 S CA -0.679 57.757 58.200 0.394 0.000 0.986 200 S CB 1.380 64.817 63.200 0.395 0.000 1.008 200 S HN 0.625 nan 8.310 nan 0.000 0.565 201 L N 0.436 121.988 121.223 0.549 0.000 2.334 201 L HA 0.716 5.056 4.340 -0.000 0.000 0.272 201 L C 0.210 177.237 176.870 0.262 0.000 1.020 201 L CA -1.124 53.990 54.840 0.457 0.000 0.812 201 L CB 1.485 43.782 42.059 0.396 0.000 1.264 201 L HN 0.865 nan 8.230 nan 0.000 0.439 202 A N 2.412 125.337 122.820 0.174 0.000 2.306 202 A HA 0.483 4.803 4.320 -0.000 0.000 0.314 202 A C -0.543 176.972 177.584 -0.115 0.000 1.164 202 A CA -0.539 51.436 52.037 -0.103 0.000 0.822 202 A CB 1.032 19.941 19.000 -0.151 0.000 1.130 202 A HN 0.665 nan 8.150 nan 0.000 0.496 203 K N 2.546 122.719 120.400 -0.378 0.000 2.265 203 K HA 0.567 4.887 4.320 -0.000 0.000 0.267 203 K C -1.722 174.506 176.600 -0.621 0.000 0.994 203 K CA -0.243 55.527 56.287 -0.862 0.000 0.860 203 K CB 1.203 33.289 32.500 -0.690 0.000 1.099 203 K HN 0.433 nan 8.250 nan 0.000 0.448 204 V N 2.622 122.057 119.914 -0.799 0.000 2.487 204 V HA 0.635 4.755 4.120 -0.000 0.000 0.298 204 V C -0.702 175.013 176.094 -0.632 0.000 1.028 204 V CA -0.949 60.913 62.300 -0.731 0.000 0.860 204 V CB 1.381 32.615 31.823 -0.982 0.000 0.991 204 V HN 0.867 nan 8.190 nan 0.000 0.427 205 A N 5.542 128.176 122.820 -0.310 0.000 2.353 205 A HA 0.954 5.274 4.320 -0.000 0.000 0.299 205 A C -1.033 176.510 177.584 -0.069 0.000 1.089 205 A CA -0.451 51.468 52.037 -0.196 0.000 0.736 205 A CB 1.113 19.993 19.000 -0.200 0.000 1.195 205 A HN 1.101 nan 8.150 nan 0.000 0.447 206 F N 0.184 120.066 119.950 -0.113 0.000 2.576 206 F HA 0.857 5.383 4.527 -0.000 0.000 0.313 206 F C 0.310 176.088 175.800 -0.037 0.000 1.078 206 F CA -0.915 57.048 58.000 -0.063 0.000 0.921 206 F CB 2.104 41.097 39.000 -0.012 0.000 1.232 206 F HN 0.617 nan 8.300 nan 0.000 0.459 207 G N 0.910 109.728 108.800 0.030 0.000 4.566 207 G HA2 0.449 4.409 3.960 -0.000 0.000 0.276 207 G HA3 0.449 4.409 3.960 -0.000 0.000 0.276 207 G C -0.056 174.848 174.900 0.006 0.000 1.248 207 G CA 0.181 45.242 45.100 -0.066 0.000 0.858 207 G HN 1.065 nan 8.290 nan 0.000 0.549 208 T N -0.682 113.915 114.554 0.071 0.000 12.862 208 T HA -0.245 4.105 4.350 -0.000 0.000 0.413 208 T C 0.629 175.354 174.700 0.041 0.000 1.489 208 T CA 2.252 64.382 62.100 0.051 0.000 2.437 208 T CB -0.889 67.985 68.868 0.010 0.000 2.763 208 T HN 0.685 nan 8.240 nan 0.000 0.666 209 E N -1.104 119.114 120.200 0.030 0.000 2.460 209 E HA 0.535 4.885 4.350 -0.000 0.000 0.277 209 E C -0.304 176.308 176.600 0.020 0.000 1.010 209 E CA 0.254 56.667 56.400 0.021 0.000 0.838 209 E CB 1.792 31.498 29.700 0.010 0.000 1.448 209 E HN 1.050 nan 8.360 nan 0.000 0.462 210 G N 0.196 109.004 108.800 0.013 0.000 2.781 210 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.683 210 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.683 210 G C -0.483 174.424 174.900 0.012 0.000 1.390 210 G CA -0.456 44.650 45.100 0.009 0.000 0.850 210 G HN 0.538 nan 8.290 nan 0.000 0.557 211 T N 3.518 118.075 114.554 0.005 0.000 2.946 211 T HA 0.407 4.756 4.350 -0.000 0.000 0.312 211 T C -1.073 173.632 174.700 0.007 0.000 1.066 211 T CA 0.676 62.777 62.100 0.002 0.000 1.138 211 T CB 0.659 69.525 68.868 -0.004 0.000 1.014 211 T HN 0.730 nan 8.240 nan 0.000 0.544 212 P HA 0.229 nan 4.420 nan 0.000 0.276 212 P C -0.587 176.694 177.300 -0.033 0.000 1.244 212 P CA -0.607 62.498 63.100 0.009 0.000 0.801 212 P CB 0.624 32.335 31.700 0.018 0.000 1.006 213 E N 1.683 121.849 120.200 -0.057 0.000 2.052 213 E HA 0.326 4.676 4.350 -0.000 0.000 0.283 213 E C -0.892 175.636 176.600 -0.119 0.000 1.071 213 E CA -0.403 55.952 56.400 -0.074 0.000 0.851 213 E CB -0.423 29.232 29.700 -0.075 0.000 1.066 213 E HN 0.294 nan 8.360 nan 0.000 0.396 214 I N 4.747 125.257 120.570 -0.101 0.000 2.362 214 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 214 I C 0.108 176.164 176.117 -0.102 0.000 0.994 214 I CA -0.639 60.575 61.300 -0.143 0.000 1.158 214 I CB 1.838 39.766 38.000 -0.121 0.000 1.315 214 I HN 0.543 nan 8.210 nan 0.000 0.451 215 T N 1.458 115.931 114.554 -0.135 0.000 2.932 215 T HA 0.495 4.845 4.350 -0.000 0.000 0.289 215 T C -0.419 174.233 174.700 -0.081 0.000 1.039 215 T CA -0.822 61.250 62.100 -0.047 0.000 1.024 215 T CB 1.662 70.517 68.868 -0.023 0.000 1.090 215 T HN 0.355 nan 8.240 nan 0.000 0.496 216 H N 0.388 119.491 119.070 0.055 0.000 2.479 216 H HA 0.453 5.009 4.556 -0.000 0.000 0.335 216 H C 0.247 175.658 175.328 0.139 0.000 1.142 216 H CA -0.379 55.728 56.048 0.100 0.000 1.234 216 H CB 1.989 31.799 29.762 0.080 0.000 1.503 216 H HN 0.670 nan 8.280 nan 0.000 0.510 217 T N 1.729 116.477 114.554 0.324 0.000 2.847 217 T HA 0.034 4.383 4.350 -0.000 0.000 0.279 217 T C 0.399 175.251 174.700 0.255 0.000 0.984 217 T CA -0.941 61.354 62.100 0.324 0.000 0.988 217 T CB 0.828 69.965 68.868 0.449 0.000 1.040 217 T HN 0.593 nan 8.240 nan 0.000 0.528 218 E N 1.217 121.515 120.200 0.162 0.000 2.413 218 E HA 0.038 4.388 4.350 -0.000 0.000 0.263 218 E C -0.538 176.073 176.600 0.018 0.000 1.015 218 E CA -0.379 56.043 56.400 0.037 0.000 0.916 218 E CB 0.443 30.116 29.700 -0.046 0.000 0.947 218 E HN 0.236 nan 8.360 nan 0.000 0.440 219 V N 5.308 125.206 119.914 -0.026 0.000 2.583 219 V HA -0.184 3.936 4.120 -0.000 0.000 0.302 219 V C 0.775 176.754 176.094 -0.191 0.000 1.033 219 V CA 0.958 63.185 62.300 -0.122 0.000 1.194 219 V CB -1.163 30.553 31.823 -0.178 0.000 0.879 219 V HN 0.728 nan 8.190 nan 0.000 0.482 220 F N 3.474 123.163 119.950 -0.434 0.000 2.706 220 F HA 0.424 4.951 4.527 -0.000 0.000 0.308 220 F C 0.486 176.139 175.800 -0.245 0.000 1.095 220 F CA -0.437 57.287 58.000 -0.460 0.000 1.244 220 F CB -0.264 38.294 39.000 -0.738 0.000 1.063 220 F HN 0.638 nan 8.300 nan 0.000 0.582 221 H N -1.423 117.225 119.070 -0.703 0.000 2.895 221 H HA 0.758 5.314 4.556 -0.000 0.000 0.373 221 H C -3.202 171.914 175.328 -0.353 0.000 1.174 221 H CA -2.942 52.791 56.048 -0.524 0.000 1.144 221 H CB 0.563 29.792 29.762 -0.889 0.000 1.793 221 H HN -0.210 nan 8.280 nan 0.000 0.551 222 P HA 0.082 nan 4.420 nan 0.000 0.274 222 P C 0.112 177.352 177.300 -0.100 0.000 1.246 222 P CA -0.377 62.642 63.100 -0.135 0.000 0.795 222 P CB 1.330 32.957 31.700 -0.121 0.000 1.006 223 E N 0.500 120.636 120.200 -0.105 0.000 2.267 223 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 223 E C 0.576 177.095 176.600 -0.136 0.000 0.998 223 E CA 1.331 57.696 56.400 -0.059 0.000 0.830 223 E CB -0.157 29.529 29.700 -0.023 0.000 0.751 223 E HN 0.588 nan 8.360 nan 0.000 0.491 224 D N 0.385 120.617 120.400 -0.281 0.000 2.424 224 D HA 0.010 4.649 4.640 -0.000 0.000 0.220 224 D C -0.141 175.561 176.300 -0.998 0.000 1.150 224 D CA -0.054 53.607 54.000 -0.564 0.000 0.831 224 D CB -0.126 40.536 40.800 -0.230 0.000 0.981 224 D HN -0.008 nan 8.370 nan 0.000 0.500 225 E N 0.345 120.059 120.200 -0.809 0.000 2.129 225 E HA 0.287 4.637 4.350 -0.000 0.000 0.268 225 E C -1.161 174.960 176.600 -0.798 0.000 0.900 225 E CA -0.743 55.222 56.400 -0.724 0.000 0.755 225 E CB 0.623 30.116 29.700 -0.345 0.000 1.117 225 E HN -0.096 nan 8.360 nan 0.000 0.410 226 F N 4.701 124.390 119.950 -0.434 0.000 2.334 226 F HA 0.307 4.834 4.527 -0.000 0.000 0.367 226 F C -0.343 175.114 175.800 -0.571 0.000 1.115 226 F CA -0.885 56.737 58.000 -0.631 0.000 1.116 226 F CB 0.385 38.755 39.000 -1.051 0.000 1.230 226 F HN 0.329 nan 8.300 nan 0.000 0.484 227 L N 4.968 125.998 121.223 -0.323 0.000 2.292 227 L HA 0.432 4.772 4.340 -0.000 0.000 0.284 227 L C 0.477 177.490 176.870 0.238 0.000 1.065 227 L CA -0.527 54.152 54.840 -0.269 0.000 0.806 227 L CB 0.672 42.069 42.059 -1.103 0.000 1.175 227 L HN 0.520 nan 8.230 nan 0.000 0.431 228 I N -0.299 120.604 120.570 0.557 0.000 3.138 228 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 228 I C 0.953 177.324 176.117 0.423 0.000 1.148 228 I CA -0.206 61.376 61.300 0.469 0.000 1.315 228 I CB 0.480 38.704 38.000 0.372 0.000 1.426 228 I HN 0.491 nan 8.210 nan 0.000 0.615 229 N N 0.595 119.379 118.700 0.141 0.000 2.409 229 N HA -0.079 4.661 4.740 -0.000 0.000 0.179 229 N C 0.103 175.294 175.510 -0.531 0.000 1.032 229 N CA 1.085 53.969 53.050 -0.277 0.000 0.898 229 N CB -0.402 37.638 38.487 -0.744 0.000 0.971 229 N HN 0.647 nan 8.380 nan 0.000 0.441 230 H N -0.081 118.819 119.070 -0.282 0.000 2.421 230 H HA 0.269 4.824 4.556 -0.000 0.000 0.241 230 H C -2.207 172.986 175.328 -0.225 0.000 1.428 230 H CA -1.699 54.220 56.048 -0.215 0.000 1.136 230 H CB 0.277 29.912 29.762 -0.211 0.000 1.612 230 H HN 0.153 nan 8.280 nan 0.000 0.537 231 P HA 0.139 nan 4.420 nan 0.000 0.271 231 P C -0.021 177.160 177.300 -0.198 0.000 1.216 231 P CA -0.231 62.471 63.100 -0.663 0.000 0.776 231 P CB 1.204 31.853 31.700 -1.750 0.000 0.881 232 A N 3.330 126.114 122.820 -0.060 0.000 2.388 232 A HA 0.411 4.731 4.320 -0.000 0.000 0.257 232 A C -1.011 176.569 177.584 -0.007 0.000 1.095 232 A CA -0.076 52.031 52.037 0.115 0.000 0.791 232 A CB -0.110 19.011 19.000 0.202 0.000 1.029 232 A HN 0.620 nan 8.150 nan 0.000 0.489 233 Y N 1.557 121.778 120.300 -0.132 0.000 2.330 233 Y HA 0.486 5.036 4.550 -0.000 0.000 0.324 233 Y C -0.343 175.462 175.900 -0.158 0.000 1.093 233 Y CA -0.488 57.370 58.100 -0.403 0.000 1.103 233 Y CB 1.799 39.685 38.460 -0.957 0.000 1.183 233 Y HN 0.541 nan 8.280 nan 0.000 0.433 234 S N 5.696 121.035 115.700 -0.601 0.000 2.423 234 S HA 0.167 4.637 4.470 -0.000 0.000 0.317 234 S C 0.834 174.891 174.600 -0.904 0.000 1.065 234 S CA -0.387 57.556 58.200 -0.428 0.000 1.111 234 S CB 0.992 64.199 63.200 0.012 0.000 0.968 234 S HN 1.009 nan 8.310 nan 0.000 0.474 235 Q N 4.552 123.847 119.800 -0.842 0.000 2.046 235 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 235 Q C 1.626 177.498 176.000 -0.213 0.000 0.975 235 Q CA 1.516 56.980 55.803 -0.565 0.000 0.836 235 Q CB -0.008 28.699 28.738 -0.052 0.000 0.896 235 Q HN 0.673 nan 8.270 nan 0.000 0.428 236 K N 0.073 120.403 120.400 -0.117 0.000 1.988 236 K HA -0.215 4.105 4.320 -0.000 0.000 0.221 236 K C 2.102 178.671 176.600 -0.052 0.000 1.053 236 K CA 1.549 57.808 56.287 -0.047 0.000 0.959 236 K CB -0.410 32.078 32.500 -0.019 0.000 0.728 236 K HN 0.264 nan 8.250 nan 0.000 0.447 237 A N 0.239 123.028 122.820 -0.052 0.000 1.972 237 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 237 A C 1.640 179.181 177.584 -0.071 0.000 1.169 237 A CA 1.731 53.757 52.037 -0.018 0.000 0.635 237 A CB -0.788 18.269 19.000 0.095 0.000 0.810 237 A HN 0.595 nan 8.150 nan 0.000 0.446 238 G N -1.684 107.014 108.800 -0.169 0.000 2.160 238 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 238 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 238 G C 0.159 174.956 174.900 -0.171 0.000 1.022 238 G CA 0.544 45.557 45.100 -0.145 0.000 0.741 238 G HN 0.794 nan 8.290 nan 0.000 0.508 239 R N -0.066 120.270 120.500 -0.273 0.000 2.294 239 R HA 0.726 5.066 4.340 -0.000 0.000 0.319 239 R C -0.281 175.787 176.300 -0.386 0.000 0.984 239 R CA -0.873 55.004 56.100 -0.372 0.000 0.861 239 R CB 0.706 30.657 30.300 -0.582 0.000 1.104 239 R HN 0.223 nan 8.270 nan 0.000 0.451 240 L N 6.148 127.177 121.223 -0.323 0.000 2.318 240 L HA 0.445 4.785 4.340 -0.000 0.000 0.277 240 L C -1.136 175.552 176.870 -0.304 0.000 1.008 240 L CA -1.024 53.621 54.840 -0.325 0.000 0.846 240 L CB 1.618 43.376 42.059 -0.502 0.000 1.220 240 L HN 0.490 nan 8.230 nan 0.000 0.423 241 V N 4.282 124.019 119.914 -0.295 0.000 2.389 241 V HA 0.161 4.281 4.120 -0.000 0.000 0.264 241 V C -0.364 175.690 176.094 -0.068 0.000 1.049 241 V CA -0.382 61.827 62.300 -0.151 0.000 0.932 241 V CB 0.958 32.703 31.823 -0.129 0.000 1.011 241 V HN 0.658 nan 8.190 nan 0.000 0.475 242 W N 8.689 129.962 121.300 -0.044 0.000 2.351 242 W HA 0.410 5.070 4.660 -0.000 0.000 0.320 242 W C -2.488 174.071 176.519 0.066 0.000 0.947 242 W CA -2.947 54.395 57.345 -0.005 0.000 1.565 242 W CB 1.547 30.985 29.460 -0.037 0.000 1.409 242 W HN 0.424 nan 8.180 nan 0.000 0.399 243 P HA -0.011 nan 4.420 nan 0.000 0.267 243 P C 0.434 177.923 177.300 0.315 0.000 1.200 243 P CA 0.781 64.043 63.100 0.271 0.000 0.772 243 P CB 1.077 32.901 31.700 0.207 0.000 0.855 244 T N -0.948 113.737 114.554 0.218 0.000 2.910 244 T HA 0.266 4.616 4.350 -0.000 0.000 0.279 244 T C 0.885 175.743 174.700 0.262 0.000 0.989 244 T CA -0.343 61.851 62.100 0.157 0.000 0.968 244 T CB 0.275 69.165 68.868 0.037 0.000 1.135 244 T HN 0.165 nan 8.240 nan 0.000 0.562 245 Y N 0.736 121.070 120.300 0.056 0.000 2.639 245 Y HA 0.078 4.628 4.550 -0.000 0.000 0.297 245 Y C 2.706 178.609 175.900 0.006 0.000 1.151 245 Y CA 0.928 59.039 58.100 0.018 0.000 1.335 245 Y CB -1.201 37.228 38.460 -0.052 0.000 0.994 245 Y HN 0.922 nan 8.280 nan 0.000 0.548 246 T N -6.025 108.625 114.554 0.160 0.000 2.975 246 T HA 0.464 4.814 4.350 -0.000 0.000 0.257 246 T C 1.678 176.426 174.700 0.081 0.000 1.003 246 T CA 0.566 62.718 62.100 0.086 0.000 0.932 246 T CB 0.499 69.386 68.868 0.032 0.000 1.087 246 T HN 0.262 nan 8.240 nan 0.000 0.512 247 G N 1.566 110.424 108.800 0.097 0.000 2.231 247 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.206 247 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.206 247 G C -0.019 174.913 174.900 0.052 0.000 0.996 247 G CA -0.084 45.064 45.100 0.080 0.000 0.645 247 G HN 0.744 nan 8.290 nan 0.000 0.498 248 K N 1.178 121.599 120.400 0.034 0.000 2.484 248 K HA 0.343 4.663 4.320 -0.000 0.000 0.280 248 K C 0.101 176.719 176.600 0.031 0.000 1.013 248 K CA 0.142 56.424 56.287 -0.008 0.000 1.029 248 K CB -0.008 32.466 32.500 -0.044 0.000 0.902 248 K HN 0.275 nan 8.250 nan 0.000 0.481 249 I N 5.543 126.107 120.570 -0.010 0.000 2.362 249 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 249 I C 0.040 176.150 176.117 -0.011 0.000 0.994 249 I CA -0.736 60.593 61.300 0.048 0.000 1.158 249 I CB 1.199 39.227 38.000 0.046 0.000 1.315 249 I HN 0.565 nan 8.210 nan 0.000 0.451 250 H N 6.479 125.631 119.070 0.136 0.000 2.604 250 H HA 0.338 4.894 4.556 -0.000 0.000 0.306 250 H C -0.629 174.765 175.328 0.111 0.000 1.075 250 H CA -0.314 55.843 56.048 0.182 0.000 1.357 250 H CB 1.378 31.351 29.762 0.350 0.000 1.426 250 H HN 0.525 nan 8.280 nan 0.000 0.470 251 Q N 2.870 122.740 119.800 0.118 0.000 2.337 251 Q HA 0.450 4.790 4.340 -0.000 0.000 0.266 251 Q C -0.818 175.107 176.000 -0.126 0.000 1.023 251 Q CA -0.959 54.823 55.803 -0.036 0.000 0.829 251 Q CB 2.310 30.990 28.738 -0.096 0.000 1.306 251 Q HN 0.441 nan 8.270 nan 0.000 0.449 252 I N 0.866 121.263 120.570 -0.289 0.000 2.436 252 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 252 I C -0.750 175.109 176.117 -0.430 0.000 1.010 252 I CA -0.612 60.382 61.300 -0.509 0.000 1.098 252 I CB 1.758 39.246 38.000 -0.854 0.000 1.266 252 I HN 0.487 nan 8.210 nan 0.000 0.434 253 D N 5.904 126.073 120.400 -0.385 0.000 2.274 253 D HA 0.513 5.153 4.640 -0.000 0.000 0.239 253 D C 0.106 176.206 176.300 -0.333 0.000 1.104 253 D CA -0.125 53.701 54.000 -0.291 0.000 0.840 253 D CB 0.914 41.601 40.800 -0.188 0.000 1.100 253 D HN 0.539 nan 8.370 nan 0.000 0.477 254 L N 2.868 123.922 121.223 -0.282 0.000 3.016 254 L HA 0.147 4.487 4.340 -0.000 0.000 0.267 254 L C 1.864 178.687 176.870 -0.079 0.000 1.182 254 L CA -0.178 54.499 54.840 -0.273 0.000 0.997 254 L CB 0.195 42.012 42.059 -0.403 0.000 1.354 254 L HN 0.421 nan 8.230 nan 0.000 0.569 255 S N -0.620 115.040 115.700 -0.067 0.000 2.584 255 S HA -0.126 4.344 4.470 -0.000 0.000 0.240 255 S C 1.727 176.328 174.600 0.001 0.000 0.975 255 S CA 0.992 59.181 58.200 -0.017 0.000 0.949 255 S CB -0.304 62.880 63.200 -0.028 0.000 0.761 255 S HN 0.490 nan 8.310 nan 0.000 0.536 256 S N -0.457 115.238 115.700 -0.009 0.000 2.554 256 S HA 0.509 4.979 4.470 -0.000 0.000 0.226 256 S C 1.401 176.025 174.600 0.041 0.000 0.980 256 S CA 0.358 58.563 58.200 0.009 0.000 0.939 256 S CB -0.380 62.816 63.200 -0.008 0.000 0.832 256 S HN 1.437 nan 8.310 nan 0.000 0.486 257 G N 0.468 109.317 108.800 0.082 0.000 2.162 257 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.260 257 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.260 257 G C -0.339 174.697 174.900 0.228 0.000 0.976 257 G CA 0.375 45.570 45.100 0.159 0.000 0.655 257 G HN 0.591 nan 8.290 nan 0.000 0.533 258 D N -0.826 119.656 120.400 0.137 0.000 2.602 258 D HA 0.619 5.259 4.640 -0.000 0.000 0.236 258 D C -0.026 176.189 176.300 -0.143 0.000 1.209 258 D CA 0.270 54.348 54.000 0.130 0.000 0.831 258 D CB 1.576 42.426 40.800 0.084 0.000 1.478 258 D HN 0.615 nan 8.370 nan 0.000 0.438 259 A N 1.516 124.194 122.820 -0.238 0.000 2.343 259 A HA 0.296 4.616 4.320 -0.000 0.000 0.305 259 A C -0.025 177.285 177.584 -0.456 0.000 1.308 259 A CA -0.102 51.587 52.037 -0.581 0.000 0.949 259 A CB 0.005 18.541 19.000 -0.773 0.000 1.148 259 A HN 0.245 nan 8.150 nan 0.000 0.545 260 K N 3.714 123.856 120.400 -0.430 0.000 2.423 260 K HA 0.247 4.567 4.320 -0.000 0.000 0.234 260 K C -1.327 175.098 176.600 -0.292 0.000 1.051 260 K CA -0.178 55.962 56.287 -0.245 0.000 1.021 260 K CB 0.543 32.966 32.500 -0.129 0.000 1.474 260 K HN 0.642 nan 8.250 nan 0.000 0.474 261 F N 2.540 122.392 119.950 -0.164 0.000 2.569 261 F HA -0.101 4.426 4.527 -0.000 0.000 0.395 261 F C 0.816 176.564 175.800 -0.087 0.000 1.028 261 F CA -0.256 57.654 58.000 -0.150 0.000 1.158 261 F CB -0.166 38.763 39.000 -0.118 0.000 1.023 261 F HN 0.204 nan 8.300 nan 0.000 0.547 262 L N 5.688 126.934 121.223 0.037 0.000 2.453 262 L HA 0.314 4.653 4.340 -0.000 0.000 0.261 262 L C -1.730 175.164 176.870 0.039 0.000 1.179 262 L CA -1.809 53.041 54.840 0.017 0.000 0.813 262 L CB -0.594 41.449 42.059 -0.027 0.000 1.110 262 L HN 0.376 nan 8.230 nan 0.000 0.466 263 P HA 0.168 nan 4.420 nan 0.000 0.265 263 P C -0.897 176.387 177.300 -0.027 0.000 1.193 263 P CA -0.384 62.716 63.100 -0.001 0.000 0.765 263 P CB 0.372 32.066 31.700 -0.010 0.000 0.823 264 A N 2.924 125.710 122.820 -0.055 0.000 2.531 264 A HA 0.307 4.627 4.320 -0.000 0.000 0.236 264 A C -0.026 177.502 177.584 -0.095 0.000 1.062 264 A CA 0.222 52.184 52.037 -0.126 0.000 0.760 264 A CB -0.099 18.792 19.000 -0.181 0.000 0.995 264 A HN 0.402 nan 8.150 nan 0.000 0.501 265 V N 3.301 123.156 119.914 -0.098 0.000 2.709 265 V HA 0.380 4.500 4.120 -0.000 0.000 0.308 265 V C -0.507 175.552 176.094 -0.058 0.000 1.062 265 V CA -0.756 61.506 62.300 -0.063 0.000 0.901 265 V CB 1.994 33.792 31.823 -0.042 0.000 1.003 265 V HN 0.982 nan 8.190 nan 0.000 0.425 266 E N 2.551 122.721 120.200 -0.051 0.000 2.191 266 E HA 0.599 4.949 4.350 -0.000 0.000 0.274 266 E C 0.316 176.891 176.600 -0.041 0.000 0.948 266 E CA -0.459 55.917 56.400 -0.041 0.000 0.802 266 E CB 2.347 32.020 29.700 -0.045 0.000 1.137 266 E HN 0.696 nan 8.360 nan 0.000 0.397 267 A N 3.153 125.956 122.820 -0.028 0.000 2.303 267 A HA 0.233 4.553 4.320 -0.000 0.000 0.217 267 A C 0.488 178.032 177.584 -0.066 0.000 1.205 267 A CA 0.067 52.082 52.037 -0.037 0.000 0.875 267 A CB 0.308 19.308 19.000 -0.001 0.000 0.910 267 A HN 0.454 nan 8.150 nan 0.000 0.501 268 L N 1.255 122.441 121.223 -0.061 0.000 2.341 268 L HA 0.360 4.700 4.340 -0.000 0.000 0.278 268 L C 0.702 177.510 176.870 -0.104 0.000 1.005 268 L CA -0.803 53.978 54.840 -0.099 0.000 0.818 268 L CB 1.874 43.909 42.059 -0.040 0.000 1.259 268 L HN 0.302 nan 8.230 nan 0.000 0.418 269 T N -2.088 112.377 114.554 -0.149 0.000 2.856 269 T HA -0.076 4.274 4.350 -0.000 0.000 0.329 269 T C 1.027 175.672 174.700 -0.091 0.000 1.094 269 T CA -0.070 61.955 62.100 -0.124 0.000 1.112 269 T CB 1.052 69.829 68.868 -0.153 0.000 1.009 269 T HN 0.732 nan 8.240 nan 0.000 0.550 270 E N 1.718 121.877 120.200 -0.067 0.000 2.118 270 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 270 E C 2.259 178.836 176.600 -0.038 0.000 0.992 270 E CA 1.864 58.238 56.400 -0.044 0.000 0.804 270 E CB -1.016 28.662 29.700 -0.037 0.000 0.741 270 E HN 0.826 nan 8.360 nan 0.000 0.458 271 A N 0.796 123.582 122.820 -0.056 0.000 1.873 271 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 271 A C 2.117 179.686 177.584 -0.025 0.000 1.193 271 A CA 2.068 54.077 52.037 -0.047 0.000 0.629 271 A CB -0.795 18.161 19.000 -0.073 0.000 0.826 271 A HN 0.431 nan 8.150 nan 0.000 0.447 272 E N -0.757 119.389 120.200 -0.090 0.000 2.023 272 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 272 E C 2.338 179.027 176.600 0.149 0.000 1.003 272 E CA 1.311 57.666 56.400 -0.074 0.000 0.809 272 E CB -0.249 29.181 29.700 -0.451 0.000 0.755 272 E HN 0.505 nan 8.360 nan 0.000 0.449 273 R N 0.236 120.781 120.500 0.074 0.000 2.134 273 R HA -0.242 4.098 4.340 -0.000 0.000 0.248 273 R C 2.356 178.699 176.300 0.071 0.000 1.143 273 R CA 1.563 57.711 56.100 0.080 0.000 0.957 273 R CB -0.435 29.884 30.300 0.033 0.000 0.867 273 R HN 0.186 nan 8.270 nan 0.000 0.441 274 A N 0.498 123.348 122.820 0.051 0.000 1.969 274 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 274 A C 1.586 179.208 177.584 0.064 0.000 1.169 274 A CA 1.489 53.552 52.037 0.043 0.000 0.635 274 A CB -0.231 18.783 19.000 0.023 0.000 0.810 274 A HN 0.203 nan 8.150 nan 0.000 0.445 275 D N -1.330 119.137 120.400 0.112 0.000 2.338 275 D HA 0.217 4.857 4.640 -0.000 0.000 0.239 275 D C 1.375 177.755 176.300 0.134 0.000 1.095 275 D CA 1.075 55.167 54.000 0.153 0.000 0.888 275 D CB -0.300 40.659 40.800 0.266 0.000 0.899 275 D HN 0.531 nan 8.370 nan 0.000 0.525 276 G N -0.451 108.409 108.800 0.100 0.000 2.225 276 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.254 276 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.254 276 G C 0.130 175.051 174.900 0.036 0.000 0.988 276 G CA 0.007 45.122 45.100 0.026 0.000 0.625 276 G HN 0.230 nan 8.290 nan 0.000 0.527 277 W N 1.469 122.750 121.300 -0.031 0.000 2.257 277 W HA 0.663 5.322 4.660 -0.000 0.000 0.337 277 W C 1.168 177.680 176.519 -0.012 0.000 1.321 277 W CA 0.221 57.548 57.345 -0.029 0.000 1.267 277 W CB 0.303 29.730 29.460 -0.055 0.000 1.187 277 W HN 0.208 nan 8.180 nan 0.000 0.565 278 R N 3.321 123.948 120.500 0.211 0.000 2.707 278 R HA 0.348 4.688 4.340 -0.000 0.000 0.272 278 R C -2.586 173.813 176.300 0.164 0.000 1.011 278 R CA -2.029 54.160 56.100 0.147 0.000 0.893 278 R CB 2.414 32.758 30.300 0.073 0.000 1.233 278 R HN 0.098 nan 8.270 nan 0.000 0.464 279 P HA 0.269 nan 4.420 nan 0.000 0.279 279 P C -0.769 176.615 177.300 0.140 0.000 1.239 279 P CA -0.168 63.030 63.100 0.164 0.000 0.789 279 P CB 1.492 33.291 31.700 0.166 0.000 0.933 280 G N -0.158 108.729 108.800 0.145 0.000 2.698 280 G HA2 0.685 4.645 3.960 -0.000 0.000 0.293 280 G HA3 0.685 4.645 3.960 -0.000 0.000 0.293 280 G C -0.682 174.304 174.900 0.144 0.000 1.437 280 G CA -0.275 44.906 45.100 0.135 0.000 0.852 280 G HN 0.801 nan 8.290 nan 0.000 0.499 281 G N -0.851 108.043 108.800 0.156 0.000 2.250 281 G HA2 0.013 3.972 3.960 -0.000 0.000 0.252 281 G HA3 0.013 3.972 3.960 -0.000 0.000 0.252 281 G C 0.248 175.298 174.900 0.250 0.000 1.325 281 G CA 0.277 45.487 45.100 0.184 0.000 1.091 281 G HN 0.958 nan 8.290 nan 0.000 0.476 282 W N 0.214 121.479 121.300 -0.059 0.000 3.384 282 W HA 0.291 4.951 4.660 -0.000 0.000 0.263 282 W C 0.897 177.152 176.519 -0.441 0.000 1.151 282 W CA 0.630 57.827 57.345 -0.246 0.000 2.176 282 W CB 0.179 29.514 29.460 -0.209 0.000 1.303 282 W HN 0.485 nan 8.180 nan 0.000 0.543 283 Q N 2.430 122.120 119.800 -0.183 0.000 2.815 283 Q HA -0.023 4.317 4.340 -0.000 0.000 0.235 283 Q C 1.000 177.058 176.000 0.096 0.000 1.354 283 Q CA 0.159 55.937 55.803 -0.042 0.000 0.953 283 Q CB 0.683 29.501 28.738 0.134 0.000 1.613 283 Q HN 0.387 nan 8.270 nan 0.000 0.572 284 Q N -0.072 119.785 119.800 0.093 0.000 2.123 284 Q HA -0.024 4.315 4.340 -0.000 0.000 0.199 284 Q C 0.423 176.527 176.000 0.173 0.000 0.966 284 Q CA 0.690 56.579 55.803 0.144 0.000 0.845 284 Q CB 0.490 29.316 28.738 0.147 0.000 0.907 284 Q HN 0.303 nan 8.270 nan 0.000 0.439 285 V N 0.597 120.615 119.914 0.173 0.000 2.370 285 V HA 0.634 4.754 4.120 -0.000 0.000 0.283 285 V C -0.903 175.333 176.094 0.237 0.000 1.023 285 V CA -0.558 61.862 62.300 0.201 0.000 0.857 285 V CB 1.105 33.023 31.823 0.159 0.000 0.985 285 V HN 0.230 nan 8.190 nan 0.000 0.443 286 A N 5.929 128.932 122.820 0.305 0.000 2.281 286 A HA 0.834 5.153 4.320 -0.000 0.000 0.329 286 A C -1.438 176.443 177.584 0.494 0.000 1.122 286 A CA -0.521 51.715 52.037 0.332 0.000 0.850 286 A CB 1.183 20.298 19.000 0.193 0.000 1.207 286 A HN 1.169 nan 8.150 nan 0.000 0.495 287 Y N 0.976 121.453 120.300 0.295 0.000 2.361 287 Y HA 0.398 4.948 4.550 -0.000 0.000 0.328 287 Y C -0.702 175.371 175.900 0.289 0.000 1.044 287 Y CA -0.624 57.648 58.100 0.286 0.000 1.085 287 Y CB 1.104 39.640 38.460 0.127 0.000 1.194 287 Y HN 0.842 nan 8.280 nan 0.000 0.438 288 H N 6.397 125.361 119.070 -0.177 0.000 2.502 288 H HA 0.372 4.928 4.556 -0.000 0.000 0.327 288 H C 0.342 175.247 175.328 -0.705 0.000 1.099 288 H CA 0.099 55.994 56.048 -0.255 0.000 1.323 288 H CB 1.716 31.529 29.762 0.085 0.000 1.450 288 H HN 1.003 nan 8.280 nan 0.000 0.502 289 R N 3.269 123.533 120.500 -0.394 0.000 2.087 289 R HA 0.090 4.430 4.340 -0.000 0.000 0.213 289 R C 1.888 178.180 176.300 -0.013 0.000 1.137 289 R CA 0.976 56.925 56.100 -0.252 0.000 1.022 289 R CB -0.213 30.007 30.300 -0.134 0.000 0.920 289 R HN 0.586 nan 8.270 nan 0.000 0.451 290 A N 1.018 123.903 122.820 0.108 0.000 1.908 290 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 290 A C 1.611 179.260 177.584 0.108 0.000 1.181 290 A CA 1.289 53.412 52.037 0.142 0.000 0.627 290 A CB -0.236 18.899 19.000 0.225 0.000 0.818 290 A HN 0.307 nan 8.150 nan 0.000 0.445 291 L N -0.777 120.533 121.223 0.144 0.000 2.667 291 L HA 0.215 4.555 4.340 -0.000 0.000 0.232 291 L C 0.179 177.020 176.870 -0.049 0.000 1.138 291 L CA 0.135 54.955 54.840 -0.032 0.000 0.921 291 L CB -0.504 41.407 42.059 -0.246 0.000 1.180 291 L HN 0.334 nan 8.230 nan 0.000 0.487 292 D N 1.364 121.726 120.400 -0.063 0.000 2.692 292 D HA -0.243 4.397 4.640 -0.000 0.000 0.233 292 D C 0.467 176.744 176.300 -0.038 0.000 1.172 292 D CA 0.704 54.682 54.000 -0.036 0.000 0.636 292 D CB -0.226 40.613 40.800 0.066 0.000 1.028 292 D HN 0.339 nan 8.370 nan 0.000 0.419 293 R N -0.205 120.202 120.500 -0.156 0.000 2.720 293 R HA 0.782 5.121 4.340 -0.000 0.000 0.272 293 R C 0.224 176.469 176.300 -0.092 0.000 0.991 293 R CA -0.816 55.171 56.100 -0.189 0.000 1.010 293 R CB 1.549 31.642 30.300 -0.344 0.000 1.141 293 R HN 0.082 nan 8.270 nan 0.000 0.494 294 I N 2.306 122.743 120.570 -0.222 0.000 2.499 294 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 294 I C -1.299 174.646 176.117 -0.287 0.000 1.048 294 I CA -0.918 60.380 61.300 -0.004 0.000 1.062 294 I CB 1.527 39.578 38.000 0.084 0.000 1.238 294 I HN 0.457 nan 8.210 nan 0.000 0.426 295 Y N 6.115 126.491 120.300 0.126 0.000 2.393 295 Y HA 0.704 5.254 4.550 -0.000 0.000 0.341 295 Y C -0.574 175.395 175.900 0.114 0.000 0.988 295 Y CA -1.165 56.998 58.100 0.105 0.000 1.078 295 Y CB 1.858 40.396 38.460 0.130 0.000 1.203 295 Y HN 0.369 nan 8.280 nan 0.000 0.453 296 L N 3.819 125.176 121.223 0.224 0.000 2.482 296 L HA 0.512 4.852 4.340 -0.000 0.000 0.269 296 L C -1.428 175.553 176.870 0.186 0.000 0.967 296 L CA -0.412 54.537 54.840 0.182 0.000 0.851 296 L CB 1.382 43.517 42.059 0.127 0.000 1.242 296 L HN 0.657 nan 8.230 nan 0.000 0.404 297 L N 5.654 126.994 121.223 0.195 0.000 2.410 297 L HA 0.588 4.928 4.340 -0.000 0.000 0.273 297 L C -0.300 176.697 176.870 0.213 0.000 1.152 297 L CA -0.076 54.884 54.840 0.200 0.000 0.855 297 L CB 0.906 43.073 42.059 0.180 0.000 1.129 297 L HN 0.576 nan 8.230 nan 0.000 0.463 298 V N -0.186 119.890 119.914 0.269 0.000 3.178 298 V HA 0.777 4.897 4.120 -0.000 0.000 0.302 298 V C -1.180 175.156 176.094 0.403 0.000 1.262 298 V CA -0.751 61.740 62.300 0.319 0.000 1.030 298 V CB 2.283 34.309 31.823 0.338 0.000 1.074 298 V HN 0.765 nan 8.190 nan 0.000 0.438 299 D N 0.199 120.772 120.400 0.287 0.000 2.804 299 D HA 0.220 4.860 4.640 -0.000 0.000 0.309 299 D C -1.375 174.660 176.300 -0.442 0.000 1.311 299 D CA -0.492 53.488 54.000 -0.033 0.000 0.765 299 D CB 2.224 43.083 40.800 0.098 0.000 1.293 299 D HN 0.826 nan 8.370 nan 0.000 0.434 300 Q N 0.794 120.079 119.800 -0.859 0.000 2.297 300 Q HA 0.420 4.760 4.340 -0.000 0.000 0.267 300 Q C -0.303 175.532 176.000 -0.276 0.000 1.006 300 Q CA 0.423 55.822 55.803 -0.675 0.000 0.896 300 Q CB 0.731 29.035 28.738 -0.723 0.000 1.186 300 Q HN 0.319 nan 8.270 nan 0.000 0.392 301 R N 0.633 121.033 120.500 -0.166 0.000 2.716 301 R HA 0.407 4.747 4.340 -0.000 0.000 0.271 301 R C -1.478 174.799 176.300 -0.038 0.000 1.028 301 R CA -1.099 54.958 56.100 -0.072 0.000 0.883 301 R CB 0.671 30.954 30.300 -0.028 0.000 1.250 301 R HN 0.459 nan 8.270 nan 0.000 0.465 302 D N 0.471 120.868 120.400 -0.005 0.000 2.400 302 D HA -0.052 4.588 4.640 -0.000 0.000 0.238 302 D C 1.056 177.358 176.300 0.004 0.000 1.157 302 D CA 0.215 54.225 54.000 0.017 0.000 0.889 302 D CB 1.104 41.943 40.800 0.064 0.000 1.199 302 D HN 0.612 nan 8.370 nan 0.000 0.436 303 E N 1.604 121.762 120.200 -0.070 0.000 2.065 303 E HA -0.252 4.097 4.350 -0.000 0.000 0.201 303 E C 0.830 177.337 176.600 -0.155 0.000 1.016 303 E CA 1.193 57.457 56.400 -0.225 0.000 0.818 303 E CB -0.470 28.932 29.700 -0.497 0.000 0.749 303 E HN 0.648 nan 8.360 nan 0.000 0.453 304 W N 0.921 122.300 121.300 0.132 0.000 3.387 304 W HA 0.222 4.881 4.660 -0.000 0.000 0.403 304 W C 0.535 177.125 176.519 0.118 0.000 1.073 304 W CA -0.961 56.506 57.345 0.203 0.000 1.866 304 W CB 0.557 30.108 29.460 0.152 0.000 0.981 304 W HN -0.153 nan 8.180 nan 0.000 0.802 305 R N 0.958 121.594 120.500 0.226 0.000 2.935 305 R HA 0.062 4.402 4.340 -0.000 0.000 0.354 305 R C 1.280 177.607 176.300 0.046 0.000 1.206 305 R CA -0.006 56.145 56.100 0.086 0.000 1.082 305 R CB -0.927 29.410 30.300 0.061 0.000 1.431 305 R HN 0.534 nan 8.270 nan 0.000 0.582 306 H N -1.580 117.479 119.070 -0.020 0.000 2.547 306 H HA 0.195 4.750 4.556 -0.000 0.000 0.266 306 H C 0.428 175.755 175.328 -0.003 0.000 0.988 306 H CA 0.218 56.208 56.048 -0.097 0.000 1.147 306 H CB 0.490 30.014 29.762 -0.397 0.000 1.365 306 H HN 0.033 nan 8.280 nan 0.000 0.589 307 K N 1.439 121.778 120.400 -0.101 0.000 2.353 307 K HA 0.052 4.372 4.320 -0.000 0.000 0.195 307 K C 0.542 177.190 176.600 0.080 0.000 1.031 307 K CA 0.356 56.682 56.287 0.065 0.000 1.079 307 K CB 0.721 33.261 32.500 0.067 0.000 0.857 307 K HN 0.334 nan 8.250 nan 0.000 0.535 308 T N -0.491 114.086 114.554 0.038 0.000 2.856 308 T HA 0.347 4.697 4.350 -0.000 0.000 0.306 308 T C 0.557 175.298 174.700 0.068 0.000 1.062 308 T CA -0.802 61.323 62.100 0.041 0.000 1.083 308 T CB 1.225 70.108 68.868 0.024 0.000 0.984 308 T HN 0.101 nan 8.240 nan 0.000 0.542 309 A N 1.809 124.665 122.820 0.059 0.000 2.386 309 A HA 0.549 4.869 4.320 -0.000 0.000 0.246 309 A C 0.566 178.197 177.584 0.078 0.000 1.089 309 A CA -0.578 51.504 52.037 0.075 0.000 0.790 309 A CB 0.001 19.039 19.000 0.065 0.000 1.042 309 A HN 0.854 nan 8.150 nan 0.000 0.497 310 S N -0.984 114.773 115.700 0.094 0.000 2.542 310 S HA 0.532 5.002 4.470 -0.000 0.000 0.293 310 S C 0.618 175.255 174.600 0.061 0.000 1.089 310 S CA -0.648 57.616 58.200 0.107 0.000 0.961 310 S CB 1.734 65.029 63.200 0.158 0.000 1.062 310 S HN 0.657 nan 8.310 nan 0.000 0.483 311 R N 0.229 120.736 120.500 0.011 0.000 2.365 311 R HA 0.314 4.654 4.340 -0.000 0.000 0.223 311 R C -0.939 175.044 176.300 -0.527 0.000 0.899 311 R CA 0.390 56.337 56.100 -0.255 0.000 1.059 311 R CB 0.398 30.480 30.300 -0.364 0.000 1.086 311 R HN 0.461 nan 8.270 nan 0.000 0.522 312 F N -0.429 119.597 119.950 0.127 0.000 2.563 312 F HA 0.440 4.967 4.527 -0.000 0.000 0.316 312 F C -0.314 175.570 175.800 0.139 0.000 1.076 312 F CA -1.184 56.912 58.000 0.160 0.000 0.921 312 F CB 1.980 41.151 39.000 0.284 0.000 1.209 312 F HN -0.433 nan 8.300 nan 0.000 0.462 313 V N 3.324 123.399 119.914 0.268 0.000 2.443 313 V HA 0.446 4.566 4.120 -0.000 0.000 0.293 313 V C -0.576 175.531 176.094 0.022 0.000 1.021 313 V CA -1.006 61.405 62.300 0.186 0.000 0.848 313 V CB 1.684 33.637 31.823 0.217 0.000 0.998 313 V HN 0.631 nan 8.190 nan 0.000 0.424 314 V N 3.913 123.824 119.914 -0.005 0.000 2.607 314 V HA 0.734 4.854 4.120 -0.000 0.000 0.289 314 V C -0.035 175.962 176.094 -0.162 0.000 1.053 314 V CA -0.362 61.844 62.300 -0.156 0.000 0.996 314 V CB 1.373 33.114 31.823 -0.136 0.000 0.995 314 V HN 0.474 nan 8.190 nan 0.000 0.476 315 V N 5.929 125.672 119.914 -0.285 0.000 2.713 315 V HA 0.780 4.900 4.120 -0.000 0.000 0.307 315 V C -0.036 175.903 176.094 -0.259 0.000 1.052 315 V CA -0.431 61.680 62.300 -0.314 0.000 0.967 315 V CB 1.314 32.968 31.823 -0.281 0.000 1.019 315 V HN 1.138 nan 8.190 nan 0.000 0.459 316 L N 0.315 121.373 121.223 -0.275 0.000 2.591 316 L HA 0.680 5.020 4.340 -0.000 0.000 0.257 316 L C -1.121 175.655 176.870 -0.156 0.000 0.935 316 L CA -0.764 53.971 54.840 -0.176 0.000 0.873 316 L CB 1.968 43.953 42.059 -0.123 0.000 1.397 316 L HN 0.527 nan 8.230 nan 0.000 0.414 317 D N 1.797 122.135 120.400 -0.103 0.000 2.390 317 D HA 0.547 5.187 4.640 -0.000 0.000 0.249 317 D C 1.041 177.328 176.300 -0.022 0.000 1.144 317 D CA 0.677 54.639 54.000 -0.063 0.000 0.880 317 D CB 2.204 42.973 40.800 -0.052 0.000 1.182 317 D HN 0.802 nan 8.370 nan 0.000 0.451 318 A N 4.156 126.992 122.820 0.028 0.000 1.929 318 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 318 A C 1.956 179.556 177.584 0.025 0.000 1.176 318 A CA 1.156 53.231 52.037 0.064 0.000 0.628 318 A CB -0.335 18.780 19.000 0.192 0.000 0.816 318 A HN 0.653 nan 8.150 nan 0.000 0.444 319 K N -0.457 119.954 120.400 0.018 0.000 2.057 319 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 319 K C 2.117 178.711 176.600 -0.010 0.000 1.050 319 K CA 1.924 58.212 56.287 0.003 0.000 0.935 319 K CB -0.140 32.363 32.500 0.005 0.000 0.715 319 K HN 0.649 nan 8.250 nan 0.000 0.439 320 T N -3.720 110.824 114.554 -0.017 0.000 2.976 320 T HA 0.150 4.500 4.350 -0.000 0.000 0.257 320 T C 1.522 176.203 174.700 -0.032 0.000 1.051 320 T CA 0.624 62.709 62.100 -0.025 0.000 1.141 320 T CB -0.027 68.824 68.868 -0.030 0.000 0.881 320 T HN 0.328 nan 8.240 nan 0.000 0.461 321 G N 1.316 110.095 108.800 -0.036 0.000 2.159 321 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 321 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 321 G C -0.153 174.713 174.900 -0.057 0.000 0.977 321 G CA 0.164 45.237 45.100 -0.045 0.000 0.652 321 G HN 0.702 nan 8.290 nan 0.000 0.531 322 E N 0.566 120.732 120.200 -0.057 0.000 2.265 322 E HA 0.296 4.646 4.350 -0.000 0.000 0.272 322 E C 1.030 177.579 176.600 -0.085 0.000 1.067 322 E CA -0.740 55.620 56.400 -0.066 0.000 0.900 322 E CB 0.322 29.988 29.700 -0.056 0.000 1.017 322 E HN 0.343 nan 8.360 nan 0.000 0.431 323 R N 4.100 124.541 120.500 -0.099 0.000 2.485 323 R HA -0.113 4.227 4.340 -0.000 0.000 0.304 323 R C 0.292 176.522 176.300 -0.116 0.000 0.934 323 R CA 0.721 56.746 56.100 -0.124 0.000 1.102 323 R CB 0.003 30.221 30.300 -0.137 0.000 0.906 323 R HN 0.591 nan 8.270 nan 0.000 0.407 324 L N 3.023 124.167 121.223 -0.133 0.000 2.693 324 L HA 0.508 4.848 4.340 -0.000 0.000 0.235 324 L C 0.280 177.080 176.870 -0.116 0.000 1.127 324 L CA 0.126 54.901 54.840 -0.107 0.000 0.914 324 L CB 0.029 42.029 42.059 -0.099 0.000 1.193 324 L HN 0.786 nan 8.230 nan 0.000 0.502 325 A N 0.796 123.497 122.820 -0.198 0.000 2.583 325 A HA 0.553 4.873 4.320 -0.000 0.000 0.300 325 A C -1.469 175.788 177.584 -0.545 0.000 0.966 325 A CA -0.676 51.160 52.037 -0.335 0.000 0.673 325 A CB 0.977 19.775 19.000 -0.338 0.000 1.297 325 A HN 0.022 nan 8.150 nan 0.000 0.418 326 K N 1.235 121.222 120.400 -0.688 0.000 2.651 326 K HA 0.625 4.945 4.320 -0.000 0.000 0.259 326 K C -2.007 174.394 176.600 -0.331 0.000 1.017 326 K CA -0.394 55.589 56.287 -0.506 0.000 0.897 326 K CB 0.663 33.014 32.500 -0.249 0.000 1.262 326 K HN 0.540 nan 8.250 nan 0.000 0.460 327 F N 1.641 121.672 119.950 0.135 0.000 2.450 327 F HA 0.414 4.940 4.527 -0.000 0.000 0.332 327 F C 0.338 176.226 175.800 0.148 0.000 1.093 327 F CA -1.055 57.010 58.000 0.109 0.000 1.003 327 F CB 1.665 40.682 39.000 0.028 0.000 1.151 327 F HN 0.433 nan 8.300 nan 0.000 0.474 328 E N 2.205 122.577 120.200 0.287 0.000 2.130 328 E HA 0.221 4.571 4.350 -0.000 0.000 0.284 328 E C 0.557 177.112 176.600 -0.076 0.000 1.018 328 E CA -0.173 56.228 56.400 0.002 0.000 0.817 328 E CB 0.717 30.460 29.700 0.071 0.000 1.078 328 E HN 0.495 nan 8.360 nan 0.000 0.396 329 M N 1.623 121.091 119.600 -0.220 0.000 2.476 329 M HA 0.127 4.607 4.480 -0.000 0.000 0.262 329 M C 1.449 177.703 176.300 -0.077 0.000 1.111 329 M CA 0.950 56.158 55.300 -0.153 0.000 1.127 329 M CB -0.298 32.207 32.600 -0.159 0.000 1.376 329 M HN 0.832 nan 8.290 nan 0.000 0.465 330 G N 0.312 108.976 108.800 -0.226 0.000 2.199 330 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 330 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 330 G C 0.060 174.532 174.900 -0.713 0.000 0.982 330 G CA 0.645 45.519 45.100 -0.377 0.000 0.632 330 G HN 0.545 nan 8.290 nan 0.000 0.529 331 H N -0.691 118.243 119.070 -0.228 0.000 2.960 331 H HA 0.590 5.146 4.556 -0.000 0.000 0.338 331 H C -0.787 174.474 175.328 -0.111 0.000 1.261 331 H CA -0.928 54.990 56.048 -0.216 0.000 1.136 331 H CB 0.806 30.322 29.762 -0.410 0.000 1.875 331 H HN 0.059 nan 8.280 nan 0.000 0.550 332 E N 1.675 121.939 120.200 0.108 0.000 2.217 332 E HA 0.149 4.499 4.350 -0.000 0.000 0.279 332 E C -0.337 176.341 176.600 0.130 0.000 1.068 332 E CA -0.019 56.431 56.400 0.083 0.000 0.882 332 E CB 0.616 30.361 29.700 0.074 0.000 1.039 332 E HN 0.236 nan 8.360 nan 0.000 0.418 333 I N 2.517 123.153 120.570 0.111 0.000 2.474 333 I HA 0.196 4.366 4.170 -0.000 0.000 0.294 333 I C 0.944 177.138 176.117 0.127 0.000 1.005 333 I CA -0.507 60.879 61.300 0.143 0.000 1.113 333 I CB 1.595 39.682 38.000 0.145 0.000 1.289 333 I HN 0.379 nan 8.210 nan 0.000 0.436 334 D N 2.126 122.605 120.400 0.132 0.000 2.531 334 D HA 0.097 4.737 4.640 -0.000 0.000 0.263 334 D C -0.034 176.371 176.300 0.174 0.000 1.057 334 D CA 0.669 54.750 54.000 0.135 0.000 0.909 334 D CB 1.134 41.985 40.800 0.085 0.000 1.236 334 D HN 0.352 nan 8.370 nan 0.000 0.494 335 S N 0.661 116.461 115.700 0.167 0.000 2.647 335 S HA 0.505 4.974 4.470 -0.000 0.000 0.300 335 S C -0.256 174.452 174.600 0.181 0.000 1.129 335 S CA -0.683 57.626 58.200 0.182 0.000 1.029 335 S CB 1.811 65.124 63.200 0.189 0.000 1.007 335 S HN 0.161 nan 8.310 nan 0.000 0.484 336 I N 1.468 122.148 120.570 0.183 0.000 2.441 336 I HA 0.756 4.926 4.170 -0.000 0.000 0.295 336 I C -0.389 175.845 176.117 0.196 0.000 0.994 336 I CA -0.471 60.943 61.300 0.191 0.000 1.144 336 I CB 1.709 39.813 38.000 0.174 0.000 1.314 336 I HN 0.382 nan 8.210 nan 0.000 0.445 337 N N 3.257 122.096 118.700 0.232 0.000 2.902 337 N HA 0.745 5.485 4.740 -0.000 0.000 0.268 337 N C -1.501 174.137 175.510 0.214 0.000 1.450 337 N CA -0.356 52.832 53.050 0.230 0.000 0.819 337 N CB 2.664 41.289 38.487 0.232 0.000 1.540 337 N HN 0.704 nan 8.380 nan 0.000 0.545 338 V N -1.404 118.607 119.914 0.162 0.000 2.962 338 V HA 0.738 4.857 4.120 -0.000 0.000 0.313 338 V C 0.209 176.418 176.094 0.191 0.000 1.099 338 V CA -0.879 61.449 62.300 0.046 0.000 0.971 338 V CB 1.052 32.781 31.823 -0.157 0.000 1.028 338 V HN 0.743 nan 8.190 nan 0.000 0.430 339 S N 2.072 117.863 115.700 0.152 0.000 2.593 339 S HA 0.312 4.781 4.470 -0.000 0.000 0.269 339 S C 0.313 174.934 174.600 0.036 0.000 1.334 339 S CA -0.443 57.844 58.200 0.144 0.000 1.015 339 S CB 0.996 64.274 63.200 0.129 0.000 0.912 339 S HN 0.842 nan 8.310 nan 0.000 0.541 340 Q N 0.561 120.345 119.800 -0.027 0.000 2.247 340 Q HA 0.102 4.442 4.340 -0.000 0.000 0.211 340 Q C 0.058 176.016 176.000 -0.070 0.000 0.861 340 Q CA -0.057 55.612 55.803 -0.223 0.000 0.949 340 Q CB -0.032 28.580 28.738 -0.210 0.000 1.115 340 Q HN 0.911 nan 8.270 nan 0.000 0.507 341 D N 0.124 120.554 120.400 0.050 0.000 2.346 341 D HA -0.067 4.573 4.640 -0.000 0.000 0.249 341 D C 0.990 177.376 176.300 0.143 0.000 1.308 341 D CA -0.151 53.897 54.000 0.081 0.000 0.987 341 D CB 1.040 41.875 40.800 0.058 0.000 1.114 341 D HN -0.200 nan 8.370 nan 0.000 0.529 342 E N -0.323 119.929 120.200 0.087 0.000 2.007 342 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 342 E C 0.173 176.801 176.600 0.047 0.000 0.999 342 E CA 1.084 57.524 56.400 0.068 0.000 0.811 342 E CB 0.036 29.759 29.700 0.039 0.000 0.762 342 E HN 0.365 nan 8.360 nan 0.000 0.450 343 K N 1.732 122.150 120.400 0.031 0.000 2.292 343 K HA 0.229 4.548 4.320 -0.000 0.000 0.270 343 K C -2.458 174.151 176.600 0.016 0.000 1.062 343 K CA -1.709 54.584 56.287 0.009 0.000 0.916 343 K CB 1.652 34.148 32.500 -0.006 0.000 1.166 343 K HN 0.060 nan 8.250 nan 0.000 0.458 344 P HA 0.204 nan 4.420 nan 0.000 0.286 344 P C -0.756 176.508 177.300 -0.060 0.000 1.261 344 P CA -0.558 62.564 63.100 0.037 0.000 0.821 344 P CB 0.941 32.729 31.700 0.147 0.000 1.013 345 L N 2.220 123.365 121.223 -0.130 0.000 2.375 345 L HA 0.406 4.746 4.340 -0.000 0.000 0.271 345 L C 0.629 177.235 176.870 -0.439 0.000 1.107 345 L CA -0.987 53.670 54.840 -0.306 0.000 0.806 345 L CB 0.370 42.174 42.059 -0.425 0.000 1.146 345 L HN 0.275 nan 8.230 nan 0.000 0.447 346 L N 2.550 123.537 121.223 -0.394 0.000 2.309 346 L HA 0.457 4.796 4.340 -0.000 0.000 0.282 346 L C -1.135 175.491 176.870 -0.406 0.000 1.036 346 L CA 0.094 54.736 54.840 -0.329 0.000 0.806 346 L CB 0.929 42.920 42.059 -0.113 0.000 1.220 346 L HN 0.226 nan 8.230 nan 0.000 0.429 347 Y N 3.773 124.104 120.300 0.053 0.000 2.352 347 Y HA 0.708 5.258 4.550 -0.000 0.000 0.339 347 Y C 0.202 176.177 175.900 0.125 0.000 0.992 347 Y CA -0.743 57.413 58.100 0.094 0.000 1.100 347 Y CB 1.914 40.411 38.460 0.060 0.000 1.192 347 Y HN 0.701 nan 8.280 nan 0.000 0.458 348 A N 4.411 127.448 122.820 0.361 0.000 2.536 348 A HA 0.539 4.859 4.320 -0.000 0.000 0.329 348 A C -1.467 176.284 177.584 0.278 0.000 1.321 348 A CA -0.549 51.679 52.037 0.318 0.000 0.804 348 A CB -0.044 19.211 19.000 0.425 0.000 1.126 348 A HN 0.678 nan 8.150 nan 0.000 0.480 349 L N 2.492 123.827 121.223 0.188 0.000 2.276 349 L HA 0.574 4.914 4.340 -0.000 0.000 0.286 349 L C 0.358 177.289 176.870 0.103 0.000 1.061 349 L CA 0.311 55.205 54.840 0.090 0.000 0.807 349 L CB 1.540 43.629 42.059 0.050 0.000 1.177 349 L HN 0.422 nan 8.230 nan 0.000 0.429 350 S N 2.730 118.473 115.700 0.072 0.000 2.420 350 S HA 0.296 4.766 4.470 -0.000 0.000 0.313 350 S C 1.018 175.622 174.600 0.006 0.000 1.079 350 S CA -0.351 57.906 58.200 0.095 0.000 1.104 350 S CB 0.819 64.148 63.200 0.215 0.000 0.969 350 S HN 0.868 nan 8.310 nan 0.000 0.471 351 T N 4.631 119.183 114.554 -0.004 0.000 2.777 351 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 351 T C 2.043 176.739 174.700 -0.007 0.000 1.040 351 T CA 1.508 63.577 62.100 -0.051 0.000 1.141 351 T CB -0.707 68.102 68.868 -0.098 0.000 0.868 351 T HN 0.771 nan 8.240 nan 0.000 0.444 352 G N 1.984 110.799 108.800 0.025 0.000 2.459 352 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 352 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 352 G C 1.182 176.099 174.900 0.028 0.000 1.183 352 G CA 1.030 46.151 45.100 0.036 0.000 0.776 352 G HN 0.411 nan 8.290 nan 0.000 0.552 353 D N 0.636 121.058 120.400 0.038 0.000 2.348 353 D HA 0.025 4.664 4.640 -0.000 0.000 0.216 353 D C 0.750 177.011 176.300 -0.066 0.000 0.970 353 D CA 0.483 54.495 54.000 0.020 0.000 0.889 353 D CB -0.086 40.776 40.800 0.102 0.000 0.912 353 D HN 0.253 nan 8.370 nan 0.000 0.524 354 K N -0.297 120.049 120.400 -0.090 0.000 3.148 354 K HA -0.134 4.186 4.320 -0.000 0.000 0.267 354 K C -0.764 175.682 176.600 -0.257 0.000 0.996 354 K CA 0.624 56.814 56.287 -0.162 0.000 0.737 354 K CB -2.118 30.285 32.500 -0.162 0.000 1.308 354 K HN 0.050 nan 8.250 nan 0.000 0.470 355 T N 0.330 114.709 114.554 -0.292 0.000 2.971 355 T HA 0.486 4.836 4.350 -0.000 0.000 0.304 355 T C -1.211 173.129 174.700 -0.600 0.000 1.038 355 T CA -0.845 60.942 62.100 -0.523 0.000 1.007 355 T CB 1.480 69.902 68.868 -0.743 0.000 1.055 355 T HN 0.207 nan 8.240 nan 0.000 0.451 356 L N 4.360 125.264 121.223 -0.532 0.000 2.257 356 L HA 0.558 4.897 4.340 -0.000 0.000 0.290 356 L C -1.498 175.104 176.870 -0.447 0.000 1.044 356 L CA -0.332 54.295 54.840 -0.355 0.000 0.810 356 L CB -0.073 41.875 42.059 -0.184 0.000 1.193 356 L HN 0.568 nan 8.230 nan 0.000 0.425 357 Y N 5.605 125.905 120.300 0.001 0.000 2.326 357 Y HA 0.472 5.022 4.550 -0.000 0.000 0.337 357 Y C 0.089 176.030 175.900 0.069 0.000 1.023 357 Y CA -0.552 57.535 58.100 -0.023 0.000 1.143 357 Y CB 0.913 39.358 38.460 -0.024 0.000 1.183 357 Y HN 0.418 nan 8.280 nan 0.000 0.485 358 I N 4.920 125.541 120.570 0.085 0.000 2.297 358 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 358 I C -0.107 175.916 176.117 -0.156 0.000 1.033 358 I CA -0.246 61.060 61.300 0.010 0.000 1.253 358 I CB 0.182 38.194 38.000 0.020 0.000 1.396 358 I HN 0.561 nan 8.210 nan 0.000 0.476 359 H N 3.864 122.879 119.070 -0.090 0.000 2.463 359 H HA 0.165 4.720 4.556 -0.000 0.000 0.332 359 H C -0.750 174.475 175.328 -0.171 0.000 1.127 359 H CA -0.710 55.273 56.048 -0.109 0.000 1.238 359 H CB 1.962 31.674 29.762 -0.083 0.000 1.478 359 H HN 0.529 nan 8.280 nan 0.000 0.499 360 D N 1.197 121.561 120.400 -0.062 0.000 2.450 360 D HA 0.092 4.732 4.640 -0.000 0.000 0.247 360 D C 0.978 177.206 176.300 -0.121 0.000 1.162 360 D CA 0.074 54.014 54.000 -0.100 0.000 0.879 360 D CB 0.937 41.672 40.800 -0.108 0.000 1.163 360 D HN 0.589 nan 8.370 nan 0.000 0.472 361 A N 3.899 126.665 122.820 -0.090 0.000 1.877 361 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 361 A C 1.959 179.550 177.584 0.012 0.000 1.186 361 A CA 1.802 53.819 52.037 -0.033 0.000 0.620 361 A CB -0.645 18.345 19.000 -0.017 0.000 0.822 361 A HN 0.790 nan 8.150 nan 0.000 0.443 362 E N 0.293 120.481 120.200 -0.020 0.000 2.016 362 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 362 E C 2.173 178.744 176.600 -0.049 0.000 0.985 362 E CA 1.761 58.177 56.400 0.027 0.000 0.802 362 E CB -0.258 29.452 29.700 0.016 0.000 0.762 362 E HN 0.620 nan 8.360 nan 0.000 0.448 363 S N -0.606 114.998 115.700 -0.159 0.000 2.419 363 S HA -0.038 4.432 4.470 -0.000 0.000 0.233 363 S C 1.817 175.951 174.600 -0.777 0.000 1.016 363 S CA 1.128 59.180 58.200 -0.246 0.000 0.974 363 S CB -0.632 62.479 63.200 -0.148 0.000 0.786 363 S HN 0.739 nan 8.310 nan 0.000 0.492 364 G N 0.766 108.830 108.800 -1.227 0.000 2.155 364 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 364 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 364 G C -0.186 174.490 174.900 -0.374 0.000 0.983 364 G CA 0.435 44.627 45.100 -1.513 0.000 0.676 364 G HN 0.766 nan 8.290 nan 0.000 0.528 365 E N 0.627 120.716 120.200 -0.185 0.000 2.301 365 E HA 0.334 4.684 4.350 -0.000 0.000 0.275 365 E C 0.215 176.814 176.600 -0.002 0.000 1.030 365 E CA -0.560 55.826 56.400 -0.023 0.000 0.852 365 E CB 0.444 30.100 29.700 -0.072 0.000 1.060 365 E HN 0.387 nan 8.360 nan 0.000 0.401 366 E N 4.583 124.712 120.200 -0.118 0.000 2.299 366 E HA -0.002 4.348 4.350 -0.000 0.000 0.272 366 E C 0.371 176.838 176.600 -0.221 0.000 1.043 366 E CA -0.066 56.046 56.400 -0.480 0.000 0.895 366 E CB 0.589 30.031 29.700 -0.429 0.000 1.011 366 E HN 0.603 nan 8.360 nan 0.000 0.432 367 L N 4.763 125.861 121.223 -0.209 0.000 2.189 367 L HA 0.167 4.507 4.340 -0.000 0.000 0.199 367 L C 1.203 178.026 176.870 -0.078 0.000 1.074 367 L CA 0.497 55.269 54.840 -0.114 0.000 0.783 367 L CB -0.050 41.949 42.059 -0.100 0.000 0.955 367 L HN 0.563 nan 8.230 nan 0.000 0.460 368 R N -0.945 119.512 120.500 -0.073 0.000 2.781 368 R HA 0.609 4.949 4.340 -0.000 0.000 0.268 368 R C -1.199 175.092 176.300 -0.015 0.000 1.047 368 R CA -0.610 55.469 56.100 -0.035 0.000 0.925 368 R CB 1.523 31.801 30.300 -0.036 0.000 1.246 368 R HN -0.043 nan 8.270 nan 0.000 0.456 369 S N -0.317 115.364 115.700 -0.032 0.000 2.595 369 S HA 0.707 5.177 4.470 -0.000 0.000 0.281 369 S C -0.970 173.530 174.600 -0.167 0.000 1.117 369 S CA -0.708 57.424 58.200 -0.114 0.000 0.873 369 S CB 2.243 65.396 63.200 -0.079 0.000 1.108 369 S HN 0.421 nan 8.310 nan 0.000 0.477 370 V N 3.413 123.168 119.914 -0.265 0.000 2.482 370 V HA 0.512 4.631 4.120 -0.000 0.000 0.295 370 V C -0.454 175.439 176.094 -0.335 0.000 1.026 370 V CA -0.805 61.346 62.300 -0.248 0.000 0.856 370 V CB 0.857 32.550 31.823 -0.218 0.000 1.001 370 V HN 1.047 nan 8.190 nan 0.000 0.424 371 N N 2.722 121.250 118.700 -0.288 0.000 2.643 371 N HA 0.331 5.071 4.740 -0.000 0.000 0.305 371 N C 0.176 175.492 175.510 -0.324 0.000 1.283 371 N CA -0.828 52.044 53.050 -0.297 0.000 0.946 371 N CB 0.253 38.615 38.487 -0.208 0.000 1.149 371 N HN 0.571 nan 8.380 nan 0.000 0.600 372 Q N -1.206 118.424 119.800 -0.283 0.000 2.461 372 Q HA -0.155 4.185 4.340 -0.000 0.000 0.273 372 Q C -0.657 175.030 176.000 -0.520 0.000 1.163 372 Q CA 0.414 56.038 55.803 -0.298 0.000 0.929 372 Q CB -1.977 26.632 28.738 -0.215 0.000 1.334 372 Q HN 0.502 nan 8.270 nan 0.000 0.499 373 L N 0.468 121.317 121.223 -0.624 0.000 2.533 373 L HA 0.273 4.613 4.340 -0.000 0.000 0.239 373 L C 1.401 177.953 176.870 -0.531 0.000 1.376 373 L CA 0.500 54.712 54.840 -1.047 0.000 1.240 373 L CB -0.838 40.736 42.059 -0.808 0.000 1.487 373 L HN 0.537 nan 8.230 nan 0.000 0.419 374 G N 0.214 108.807 108.800 -0.346 0.000 2.512 374 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.240 374 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.240 374 G C 0.446 175.131 174.900 -0.359 0.000 1.246 374 G CA -0.026 44.976 45.100 -0.162 0.000 0.919 374 G HN 0.463 nan 8.290 nan 0.000 0.577 375 H N 0.620 119.686 119.070 -0.007 0.000 2.545 375 H HA 0.351 4.907 4.556 -0.000 0.000 0.283 375 H C 1.826 177.088 175.328 -0.111 0.000 0.997 375 H CA 1.306 57.343 56.048 -0.017 0.000 1.269 375 H CB 1.040 30.815 29.762 0.022 0.000 1.451 375 H HN 1.208 nan 8.280 nan 0.000 0.508 376 G N 2.521 111.205 108.800 -0.194 0.000 4.677 376 G HA2 0.143 4.103 3.960 -0.000 0.000 0.225 376 G HA3 0.143 4.103 3.960 -0.000 0.000 0.225 376 G C -2.975 171.712 174.900 -0.355 0.000 0.876 376 G CA -0.729 44.072 45.100 -0.497 0.000 0.652 376 G HN -0.072 nan 8.290 nan 0.000 0.481 377 P HA 0.062 nan 4.420 nan 0.000 0.263 377 P C -0.117 177.099 177.300 -0.140 0.000 1.195 377 P CA 0.556 63.585 63.100 -0.119 0.000 0.762 377 P CB 1.524 33.164 31.700 -0.100 0.000 0.799 378 Q N 0.967 120.703 119.800 -0.107 0.000 2.171 378 Q HA 0.219 4.559 4.340 -0.000 0.000 0.250 378 Q C -0.221 175.867 176.000 0.146 0.000 0.791 378 Q CA 0.009 55.750 55.803 -0.104 0.000 0.950 378 Q CB 1.091 29.549 28.738 -0.468 0.000 1.151 378 Q HN 0.211 nan 8.270 nan 0.000 0.480 379 V N 2.187 122.189 119.914 0.147 0.000 2.482 379 V HA 0.416 4.536 4.120 -0.000 0.000 0.295 379 V C -0.891 175.279 176.094 0.127 0.000 1.026 379 V CA -0.522 61.907 62.300 0.214 0.000 0.856 379 V CB 1.745 33.714 31.823 0.243 0.000 1.001 379 V HN 0.156 nan 8.190 nan 0.000 0.424 380 I N 4.250 124.892 120.570 0.119 0.000 2.336 380 I HA 0.515 4.685 4.170 -0.000 0.000 0.292 380 I C 0.164 176.317 176.117 0.061 0.000 0.991 380 I CA 0.059 61.388 61.300 0.049 0.000 1.227 380 I CB 1.836 39.844 38.000 0.012 0.000 1.366 380 I HN 0.486 nan 8.210 nan 0.000 0.466 381 T N 3.504 118.092 114.554 0.056 0.000 2.824 381 T HA 0.509 4.859 4.350 -0.000 0.000 0.282 381 T C -0.119 174.646 174.700 0.108 0.000 0.993 381 T CA -0.719 61.415 62.100 0.057 0.000 0.967 381 T CB 1.560 70.408 68.868 -0.033 0.000 0.960 381 T HN 0.688 nan 8.240 nan 0.000 0.441 382 T N -0.300 114.313 114.554 0.098 0.000 2.856 382 T HA 0.763 5.113 4.350 -0.000 0.000 0.283 382 T C -0.056 174.702 174.700 0.095 0.000 1.008 382 T CA -1.002 61.171 62.100 0.120 0.000 0.997 382 T CB 1.525 70.469 68.868 0.126 0.000 0.992 382 T HN 0.680 nan 8.240 nan 0.000 0.454 383 A N 2.368 125.251 122.820 0.105 0.000 2.396 383 A HA 0.396 4.716 4.320 -0.000 0.000 0.279 383 A C 0.333 177.945 177.584 0.048 0.000 1.165 383 A CA -0.514 51.557 52.037 0.057 0.000 0.824 383 A CB -0.197 18.836 19.000 0.055 0.000 1.100 383 A HN 0.857 nan 8.150 nan 0.000 0.516 384 D N 3.921 124.342 120.400 0.034 0.000 2.508 384 D HA 0.270 4.909 4.640 -0.000 0.000 0.224 384 D C 0.898 177.205 176.300 0.013 0.000 1.171 384 D CA 0.131 54.139 54.000 0.012 0.000 1.006 384 D CB -0.000 40.799 40.800 -0.001 0.000 1.073 384 D HN 0.527 nan 8.370 nan 0.000 0.513 385 M N 1.253 120.863 119.600 0.017 0.000 2.102 385 M HA 0.173 4.653 4.480 -0.000 0.000 0.240 385 M C 1.708 178.020 176.300 0.020 0.000 1.170 385 M CA 0.330 55.643 55.300 0.021 0.000 1.121 385 M CB -1.016 31.600 32.600 0.027 0.000 1.180 385 M HN 0.301 nan 8.290 nan 0.000 0.436 386 G N 0.000 108.812 108.800 0.020 0.000 5.446 386 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 386 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 386 G CA 0.000 45.112 45.100 0.021 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925