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 2vgq_1_A DATA FIRST_RESID 2 DATA SEQUENCE IEEGKLVIWI NGDKGYNGLA EVGKKFEKDT GIKVTVEHPD KLEEKFPQVA DATA SEQUENCE ATGDGPDIIF WAHDRFGGYA QSGLLAEITP DKAFQDKLYP FTWDAVRYNG DATA SEQUENCE KLIAYPIAVE ALSLIYNKDL LPNPPKTWEE IPALDKELKA KGKSALMFNL DATA SEQUENCE QEPYFTWPLI AADGGYAFKY ENGKYDIKDV GVDNAGAKAG LTFLVDLIKN DATA SEQUENCE KHMNADTDYS IAEAAFNKGE TAMTINGPWA WSNIDTSKVN YGVTVLPTFK DATA SEQUENCE GQPSKPFVGV LSAGINAASP NKELAKEFLE NYLLTDEGLE AVNKDKPLGA DATA SEQUENCE VALKSYEEEL AKDPRIAATM ENAQKGEIMP NIPQMSAFWY AVRTAVINAA DATA SEQUENCE SGRQTVDEAL KDAQTNSAMA FAEDKTYKYI CRNFSNFCNV DVVEILPYLP DATA SEQUENCE CLTARDQDRL RATCTLSGNR DTLWHLFNTL QRRPGWVEYF IAALRGCELV DATA SEQUENCE DLADEVASVY Q 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.093 176.117 -0.041 0.000 1.063 2 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 2 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 3 E N 5.980 126.160 120.200 -0.034 0.000 2.290 3 E HA 0.130 4.492 4.350 0.022 0.000 0.277 3 E C -0.298 176.290 176.600 -0.020 0.000 1.035 3 E CA -0.226 56.160 56.400 -0.023 0.000 0.873 3 E CB 1.113 30.802 29.700 -0.017 0.000 1.029 3 E HN 0.547 nan 8.360 nan 0.000 0.419 4 E N 2.567 122.758 120.200 -0.015 0.000 2.373 4 E HA 0.202 4.565 4.350 0.022 0.000 0.267 4 E C 0.447 177.046 176.600 -0.002 0.000 1.032 4 E CA 0.740 57.135 56.400 -0.008 0.000 0.889 4 E CB 0.531 30.227 29.700 -0.007 0.000 0.984 4 E HN 0.789 nan 8.360 nan 0.000 0.425 5 G N 3.429 112.232 108.800 0.006 0.000 2.143 5 G HA2 -0.291 3.682 3.960 0.022 0.000 0.249 5 G HA3 -0.291 3.682 3.960 0.022 0.000 0.249 5 G C -0.225 174.686 174.900 0.017 0.000 0.981 5 G CA 0.767 45.875 45.100 0.013 0.000 0.665 5 G HN 0.661 nan 8.290 nan 0.000 0.528 6 K N -1.090 119.317 120.400 0.011 0.000 2.509 6 K HA 0.857 5.190 4.320 0.022 0.000 0.266 6 K C -0.952 175.639 176.600 -0.014 0.000 0.987 6 K CA -1.371 54.921 56.287 0.009 0.000 0.868 6 K CB 1.616 34.115 32.500 -0.001 0.000 1.421 6 K HN 0.148 nan 8.250 nan 0.000 0.444 7 L N 1.793 122.989 121.223 -0.045 0.000 2.341 7 L HA 0.522 4.875 4.340 0.022 0.000 0.278 7 L C -1.068 175.735 176.870 -0.113 0.000 1.005 7 L CA -1.330 53.441 54.840 -0.115 0.000 0.818 7 L CB 2.119 44.029 42.059 -0.249 0.000 1.259 7 L HN 0.413 nan 8.230 nan 0.000 0.418 8 V N 4.807 124.662 119.914 -0.099 0.000 2.417 8 V HA 0.500 4.632 4.120 0.022 0.000 0.291 8 V C -0.000 176.054 176.094 -0.065 0.000 1.024 8 V CA -0.344 61.921 62.300 -0.059 0.000 0.861 8 V CB 2.064 33.863 31.823 -0.040 0.000 0.985 8 V HN 0.503 nan 8.190 nan 0.000 0.436 9 I N 3.490 124.079 120.570 0.033 0.000 2.474 9 I HA 0.462 4.645 4.170 0.022 0.000 0.294 9 I C -1.174 175.169 176.117 0.377 0.000 1.005 9 I CA -0.505 60.876 61.300 0.134 0.000 1.113 9 I CB 2.234 40.305 38.000 0.118 0.000 1.289 9 I HN 0.502 nan 8.210 nan 0.000 0.436 10 W N 6.888 128.263 121.300 0.124 0.000 2.475 10 W HA 0.679 5.351 4.660 0.020 0.000 0.317 10 W C -0.411 176.234 176.519 0.211 0.000 1.046 10 W CA -0.953 56.459 57.345 0.113 0.000 1.215 10 W CB 1.308 30.816 29.460 0.080 0.000 1.335 10 W HN 0.214 nan 8.180 nan 0.000 0.471 11 I N 3.077 123.834 120.570 0.312 0.000 2.865 11 I HA 0.325 4.508 4.170 0.022 0.000 0.302 11 I C -0.253 175.963 176.117 0.164 0.000 1.140 11 I CA -0.897 60.532 61.300 0.215 0.000 1.021 11 I CB 1.822 39.779 38.000 -0.071 0.000 1.233 11 I HN 0.222 nan 8.210 nan 0.000 0.427 12 N N 3.066 121.844 118.700 0.131 0.000 2.479 12 N HA 0.196 4.949 4.740 0.022 0.000 0.257 12 N C 0.979 176.501 175.510 0.021 0.000 1.232 12 N CA 0.971 54.059 53.050 0.063 0.000 0.920 12 N CB 1.558 39.973 38.487 -0.120 0.000 1.105 12 N HN 0.740 nan 8.380 nan 0.000 0.444 13 G N 0.868 109.678 108.800 0.016 0.000 2.559 13 G HA2 -0.225 3.748 3.960 0.022 0.000 0.216 13 G HA3 -0.225 3.748 3.960 0.022 0.000 0.216 13 G C 0.670 175.571 174.900 0.001 0.000 1.126 13 G CA 0.850 45.969 45.100 0.031 0.000 0.778 13 G HN 0.816 nan 8.290 nan 0.000 0.543 14 D N -0.473 119.816 120.400 -0.186 0.000 2.340 14 D HA 0.074 4.726 4.640 0.022 0.000 0.220 14 D C 0.866 177.030 176.300 -0.226 0.000 1.039 14 D CA 0.233 54.062 54.000 -0.284 0.000 0.866 14 D CB 0.227 40.660 40.800 -0.611 0.000 0.913 14 D HN -0.026 nan 8.370 nan 0.000 0.523 15 K N 0.116 120.416 120.400 -0.167 0.000 2.168 15 K HA 0.562 4.895 4.320 0.022 0.000 0.239 15 K C 0.787 177.288 176.600 -0.165 0.000 0.999 15 K CA -0.852 55.355 56.287 -0.133 0.000 0.900 15 K CB 0.862 33.278 32.500 -0.139 0.000 1.111 15 K HN 0.008 nan 8.250 nan 0.000 0.452 16 G N 1.899 110.609 108.800 -0.150 0.000 3.008 16 G HA2 0.098 4.071 3.960 0.022 0.000 0.272 16 G HA3 0.098 4.071 3.960 0.022 0.000 0.272 16 G C 0.647 175.426 174.900 -0.200 0.000 0.764 16 G CA -0.138 44.831 45.100 -0.219 0.000 2.029 16 G HN 0.584 nan 8.290 nan 0.000 0.587 17 Y N -0.372 119.856 120.300 -0.121 0.000 2.373 17 Y HA -0.026 4.548 4.550 0.041 0.000 0.293 17 Y C 2.044 177.916 175.900 -0.047 0.000 1.129 17 Y CA 0.458 58.495 58.100 -0.104 0.000 1.226 17 Y CB -0.417 37.979 38.460 -0.106 0.000 1.000 17 Y HN 0.267 nan 8.280 nan 0.000 0.549 18 N N 1.107 119.729 118.700 -0.131 0.000 2.171 18 N HA -0.071 4.682 4.740 0.022 0.000 0.184 18 N C 2.161 177.674 175.510 0.005 0.000 1.021 18 N CA 1.402 54.448 53.050 -0.006 0.000 0.854 18 N CB -0.859 37.577 38.487 -0.085 0.000 0.994 18 N HN 0.590 nan 8.380 nan 0.000 0.426 19 G N 1.558 110.335 108.800 -0.039 0.000 2.418 19 G HA2 -0.205 3.768 3.960 0.022 0.000 0.217 19 G HA3 -0.205 3.768 3.960 0.022 0.000 0.217 19 G C 1.589 176.513 174.900 0.041 0.000 1.158 19 G CA 0.485 45.586 45.100 0.003 0.000 0.771 19 G HN 0.230 nan 8.290 nan 0.000 0.545 20 L N 1.442 122.685 121.223 0.033 0.000 2.042 20 L HA 0.066 4.419 4.340 0.022 0.000 0.210 20 L C 3.085 180.040 176.870 0.141 0.000 1.076 20 L CA 2.113 57.001 54.840 0.080 0.000 0.749 20 L CB -0.693 41.363 42.059 -0.004 0.000 0.893 20 L HN 0.249 nan 8.230 nan 0.000 0.432 21 A N -0.982 121.907 122.820 0.116 0.000 1.978 21 A HA -0.237 4.096 4.320 0.022 0.000 0.220 21 A C 2.139 179.798 177.584 0.125 0.000 1.170 21 A CA 1.817 53.924 52.037 0.118 0.000 0.636 21 A CB -0.582 18.488 19.000 0.118 0.000 0.810 21 A HN 0.628 nan 8.150 nan 0.000 0.448 22 E N -0.343 119.925 120.200 0.113 0.000 2.077 22 E HA -0.124 4.239 4.350 0.022 0.000 0.193 22 E C 1.951 178.644 176.600 0.156 0.000 0.989 22 E CA 1.304 57.770 56.400 0.111 0.000 0.800 22 E CB -0.286 29.462 29.700 0.080 0.000 0.746 22 E HN 0.438 nan 8.360 nan 0.000 0.452 23 V N 0.908 120.933 119.914 0.186 0.000 2.343 23 V HA -0.201 3.932 4.120 0.022 0.000 0.247 23 V C 2.374 178.717 176.094 0.415 0.000 1.051 23 V CA 1.939 64.393 62.300 0.257 0.000 1.036 23 V CB -1.054 30.887 31.823 0.196 0.000 0.654 23 V HN 0.407 nan 8.190 nan 0.000 0.451 24 G N -0.274 108.764 108.800 0.397 0.000 2.422 24 G HA2 -0.238 3.735 3.960 0.022 0.000 0.218 24 G HA3 -0.238 3.735 3.960 0.022 0.000 0.218 24 G C 1.677 176.718 174.900 0.234 0.000 1.146 24 G CA 0.817 46.096 45.100 0.297 0.000 0.769 24 G HN 0.476 nan 8.290 nan 0.000 0.547 25 K N 0.157 120.663 120.400 0.177 0.000 2.026 25 K HA -0.043 4.290 4.320 0.022 0.000 0.208 25 K C 2.449 179.134 176.600 0.141 0.000 1.048 25 K CA 1.189 57.555 56.287 0.132 0.000 0.929 25 K CB -0.161 32.401 32.500 0.103 0.000 0.713 25 K HN 0.218 nan 8.250 nan 0.000 0.439 26 K N 0.392 120.902 120.400 0.183 0.000 2.103 26 K HA -0.185 4.148 4.320 0.022 0.000 0.207 26 K C 2.033 178.742 176.600 0.181 0.000 1.048 26 K CA 1.223 57.633 56.287 0.205 0.000 0.930 26 K CB -0.154 32.509 32.500 0.271 0.000 0.716 26 K HN 0.013 nan 8.250 nan 0.000 0.444 27 F N 2.218 122.141 119.950 -0.044 0.000 2.102 27 F HA -0.200 4.339 4.527 0.019 0.000 0.298 27 F C 2.308 178.003 175.800 -0.175 0.000 1.105 27 F CA 2.029 59.801 58.000 -0.379 0.000 1.239 27 F CB -0.321 38.576 39.000 -0.173 0.000 0.991 27 F HN 0.169 nan 8.300 nan 0.000 0.474 28 E N 0.192 120.409 120.200 0.027 0.000 2.085 28 E HA -0.262 4.101 4.350 0.022 0.000 0.194 28 E C 2.256 178.806 176.600 -0.083 0.000 0.994 28 E CA 1.398 57.773 56.400 -0.042 0.000 0.801 28 E CB -0.162 29.562 29.700 0.040 0.000 0.743 28 E HN 0.388 nan 8.360 nan 0.000 0.453 29 K N -0.003 120.379 120.400 -0.029 0.000 2.103 29 K HA -0.170 4.163 4.320 0.022 0.000 0.207 29 K C 1.482 178.058 176.600 -0.041 0.000 1.048 29 K CA 1.613 57.892 56.287 -0.013 0.000 0.930 29 K CB 0.026 32.547 32.500 0.035 0.000 0.716 29 K HN 0.168 nan 8.250 nan 0.000 0.444 30 D N -1.276 119.073 120.400 -0.085 0.000 2.301 30 D HA -0.049 4.604 4.640 0.022 0.000 0.206 30 D C 1.662 177.854 176.300 -0.180 0.000 0.979 30 D CA 1.193 55.145 54.000 -0.080 0.000 0.874 30 D CB 0.455 41.276 40.800 0.036 0.000 0.968 30 D HN 0.331 nan 8.370 nan 0.000 0.510 31 T N -4.696 109.654 114.554 -0.340 0.000 2.958 31 T HA 0.347 4.710 4.350 0.022 0.000 0.256 31 T C 1.677 176.232 174.700 -0.242 0.000 0.983 31 T CA 0.636 62.503 62.100 -0.387 0.000 0.924 31 T CB 0.933 69.297 68.868 -0.840 0.000 1.136 31 T HN 0.093 nan 8.240 nan 0.000 0.506 32 G N 1.930 110.617 108.800 -0.188 0.000 2.162 32 G HA2 -0.171 3.802 3.960 0.022 0.000 0.260 32 G HA3 -0.171 3.802 3.960 0.022 0.000 0.260 32 G C -0.063 174.791 174.900 -0.077 0.000 0.976 32 G CA 0.172 45.211 45.100 -0.102 0.000 0.655 32 G HN 0.575 nan 8.290 nan 0.000 0.533 33 I N 1.056 121.563 120.570 -0.105 0.000 2.312 33 I HA 0.318 4.501 4.170 0.022 0.000 0.290 33 I C 0.715 176.881 176.117 0.081 0.000 1.008 33 I CA -1.282 60.026 61.300 0.012 0.000 1.226 33 I CB 1.289 39.356 38.000 0.113 0.000 1.371 33 I HN 0.167 nan 8.210 nan 0.000 0.468 34 K N 5.815 126.245 120.400 0.050 0.000 2.350 34 K HA 0.372 4.705 4.320 0.022 0.000 0.279 34 K C -1.060 175.560 176.600 0.033 0.000 1.027 34 K CA -0.214 56.100 56.287 0.044 0.000 0.969 34 K CB 0.866 33.379 32.500 0.022 0.000 0.954 34 K HN 0.392 nan 8.250 nan 0.000 0.474 35 V N 4.026 123.950 119.914 0.017 0.000 2.378 35 V HA 0.202 4.335 4.120 0.022 0.000 0.288 35 V C -0.460 175.609 176.094 -0.042 0.000 1.016 35 V CA -0.769 61.487 62.300 -0.074 0.000 0.840 35 V CB 1.655 33.367 31.823 -0.185 0.000 0.994 35 V HN 0.827 nan 8.190 nan 0.000 0.431 36 T N 4.704 119.234 114.554 -0.041 0.000 2.756 36 T HA 0.493 4.856 4.350 0.022 0.000 0.290 36 T C -0.174 174.536 174.700 0.016 0.000 0.985 36 T CA -0.304 61.797 62.100 0.001 0.000 0.955 36 T CB 1.401 70.278 68.868 0.016 0.000 0.930 36 T HN 0.337 nan 8.240 nan 0.000 0.451 37 V N 4.618 124.555 119.914 0.038 0.000 2.407 37 V HA 0.410 4.543 4.120 0.022 0.000 0.278 37 V C 0.193 176.329 176.094 0.070 0.000 1.037 37 V CA -0.582 61.761 62.300 0.070 0.000 0.900 37 V CB 1.210 33.085 31.823 0.086 0.000 0.983 37 V HN 0.842 nan 8.190 nan 0.000 0.459 38 E N 2.723 122.978 120.200 0.092 0.000 2.312 38 E HA 0.546 4.909 4.350 0.022 0.000 0.267 38 E C -1.234 175.297 176.600 -0.116 0.000 0.894 38 E CA -0.807 55.559 56.400 -0.057 0.000 0.773 38 E CB 2.156 31.842 29.700 -0.023 0.000 1.241 38 E HN 0.990 nan 8.360 nan 0.000 0.432 39 H N -0.836 118.021 119.070 -0.354 0.000 2.348 39 H HA 0.394 4.966 4.556 0.027 0.000 0.232 39 H C -2.752 172.355 175.328 -0.368 0.000 1.419 39 H CA -2.351 53.480 56.048 -0.361 0.000 1.416 39 H CB -0.323 29.132 29.762 -0.512 0.000 1.510 39 H HN 0.135 nan 8.280 nan 0.000 0.507 40 P HA 0.049 nan 4.420 nan 0.000 0.272 40 P C -0.079 177.020 177.300 -0.335 0.000 1.230 40 P CA -0.260 62.509 63.100 -0.551 0.000 0.788 40 P CB 0.868 32.026 31.700 -0.903 0.000 0.949 41 D N 1.696 121.944 120.400 -0.252 0.000 2.414 41 D HA 0.031 4.684 4.640 0.022 0.000 0.242 41 D C 0.457 176.662 176.300 -0.158 0.000 1.129 41 D CA 0.186 54.098 54.000 -0.148 0.000 0.885 41 D CB 0.154 40.888 40.800 -0.109 0.000 1.198 41 D HN 0.348 nan 8.370 nan 0.000 0.437 42 K N 0.428 120.769 120.400 -0.097 0.000 3.071 42 K HA -0.230 4.103 4.320 0.022 0.000 0.265 42 K C 1.207 177.714 176.600 -0.156 0.000 1.060 42 K CA 0.173 56.398 56.287 -0.103 0.000 0.767 42 K CB -1.583 30.875 32.500 -0.070 0.000 1.241 42 K HN 0.381 nan 8.250 nan 0.000 0.486 43 L N -0.182 120.931 121.223 -0.183 0.000 2.191 43 L HA -0.118 4.235 4.340 0.022 0.000 0.212 43 L C 2.292 179.142 176.870 -0.033 0.000 1.103 43 L CA 2.019 56.755 54.840 -0.174 0.000 0.769 43 L CB -0.386 41.580 42.059 -0.155 0.000 0.908 43 L HN 0.300 nan 8.230 nan 0.000 0.438 44 E N 0.891 120.888 120.200 -0.340 0.000 2.274 44 E HA -0.207 4.156 4.350 0.022 0.000 0.194 44 E C 1.541 178.052 176.600 -0.149 0.000 0.996 44 E CA 1.453 57.561 56.400 -0.487 0.000 0.840 44 E CB -0.325 28.428 29.700 -1.579 0.000 0.772 44 E HN 0.817 nan 8.360 nan 0.000 0.491 45 E N 0.751 120.888 120.200 -0.104 0.000 2.166 45 E HA 0.036 4.398 4.350 0.022 0.000 0.192 45 E C 2.032 178.655 176.600 0.038 0.000 0.967 45 E CA 0.271 56.676 56.400 0.009 0.000 0.840 45 E CB 0.147 29.858 29.700 0.018 0.000 0.795 45 E HN 0.197 nan 8.360 nan 0.000 0.470 46 K N 0.605 121.036 120.400 0.051 0.000 2.057 46 K HA -0.126 4.206 4.320 0.022 0.000 0.206 46 K C 1.938 178.656 176.600 0.197 0.000 1.050 46 K CA 1.009 57.367 56.287 0.118 0.000 0.935 46 K CB -0.231 32.330 32.500 0.102 0.000 0.715 46 K HN 0.010 nan 8.250 nan 0.000 0.439 47 F N 3.079 123.112 119.950 0.137 0.000 2.043 47 F HA -0.202 4.338 4.527 0.023 0.000 0.297 47 F C -1.096 174.547 175.800 -0.261 0.000 1.118 47 F CA 1.491 59.426 58.000 -0.107 0.000 1.202 47 F CB -1.013 37.772 39.000 -0.358 0.000 0.965 47 F HN 0.014 nan 8.300 nan 0.000 0.482 48 P HA -0.162 nan 4.420 nan 0.000 0.223 48 P C 1.182 178.337 177.300 -0.241 0.000 1.151 48 P CA 1.608 64.499 63.100 -0.348 0.000 0.787 48 P CB -0.189 31.502 31.700 -0.015 0.000 0.788 49 Q N 0.043 119.755 119.800 -0.147 0.000 1.994 49 Q HA -0.087 4.266 4.340 0.022 0.000 0.198 49 Q C 2.359 178.277 176.000 -0.137 0.000 0.976 49 Q CA 1.959 57.705 55.803 -0.095 0.000 0.828 49 Q CB -0.708 28.008 28.738 -0.036 0.000 0.894 49 Q HN 0.192 nan 8.270 nan 0.000 0.432 50 V N -1.894 117.927 119.914 -0.155 0.000 2.453 50 V HA -0.046 4.087 4.120 0.022 0.000 0.247 50 V C 2.070 177.988 176.094 -0.292 0.000 1.048 50 V CA 1.618 63.818 62.300 -0.166 0.000 1.049 50 V CB -1.055 30.722 31.823 -0.077 0.000 0.672 50 V HN 0.286 nan 8.190 nan 0.000 0.457 51 A N 0.691 123.195 122.820 -0.526 0.000 2.015 51 A HA 0.193 4.526 4.320 0.022 0.000 0.219 51 A C 2.443 179.809 177.584 -0.364 0.000 1.163 51 A CA 1.837 53.510 52.037 -0.606 0.000 0.646 51 A CB -0.937 17.315 19.000 -1.246 0.000 0.806 51 A HN 0.994 nan 8.150 nan 0.000 0.448 52 A N -0.260 122.387 122.820 -0.289 0.000 2.070 52 A HA -0.056 4.277 4.320 0.022 0.000 0.220 52 A C 2.171 179.680 177.584 -0.126 0.000 1.159 52 A CA 2.144 54.084 52.037 -0.161 0.000 0.656 52 A CB -0.919 18.023 19.000 -0.097 0.000 0.800 52 A HN 0.793 nan 8.150 nan 0.000 0.453 53 T N -5.393 109.079 114.554 -0.137 0.000 3.069 53 T HA 0.435 4.797 4.350 0.022 0.000 0.252 53 T C 1.224 175.855 174.700 -0.115 0.000 1.053 53 T CA 1.007 63.041 62.100 -0.110 0.000 0.964 53 T CB 0.222 69.038 68.868 -0.087 0.000 1.005 53 T HN 1.652 nan 8.240 nan 0.000 0.532 54 G N 0.961 109.676 108.800 -0.142 0.000 2.157 54 G HA2 -0.178 3.795 3.960 0.022 0.000 0.248 54 G HA3 -0.178 3.795 3.960 0.022 0.000 0.248 54 G C -0.288 174.532 174.900 -0.134 0.000 0.979 54 G CA 0.120 45.143 45.100 -0.130 0.000 0.650 54 G HN 0.581 nan 8.290 nan 0.000 0.529 55 D N -0.124 120.183 120.400 -0.156 0.000 2.567 55 D HA 0.697 5.350 4.640 0.022 0.000 0.275 55 D C 1.067 177.233 176.300 -0.223 0.000 1.195 55 D CA 0.984 54.896 54.000 -0.146 0.000 1.087 55 D CB 0.792 41.531 40.800 -0.101 0.000 1.165 55 D HN 1.390 nan 8.370 nan 0.000 0.609 56 G N -0.198 108.465 108.800 -0.229 0.000 2.466 56 G HA2 -0.051 3.922 3.960 0.022 0.000 0.316 56 G HA3 -0.051 3.922 3.960 0.022 0.000 0.316 56 G C -2.833 171.764 174.900 -0.505 0.000 1.270 56 G CA -0.788 44.051 45.100 -0.436 0.000 0.982 56 G HN 0.432 nan 8.290 nan 0.000 0.506 57 P HA 0.304 nan 4.420 nan 0.000 0.276 57 P C 0.059 177.180 177.300 -0.297 0.000 1.252 57 P CA -0.132 62.572 63.100 -0.660 0.000 0.802 57 P CB 0.882 31.958 31.700 -1.041 0.000 1.035 58 D N 0.197 120.480 120.400 -0.195 0.000 2.144 58 D HA 0.002 4.654 4.640 0.022 0.000 0.200 58 D C 0.680 176.926 176.300 -0.090 0.000 0.978 58 D CA 1.480 55.413 54.000 -0.112 0.000 0.833 58 D CB 0.259 41.001 40.800 -0.095 0.000 0.961 58 D HN 0.357 nan 8.370 nan 0.000 0.470 59 I N 1.064 121.570 120.570 -0.108 0.000 2.498 59 I HA 0.279 4.462 4.170 0.022 0.000 0.290 59 I C -0.639 175.441 176.117 -0.061 0.000 1.032 59 I CA -0.634 60.623 61.300 -0.072 0.000 1.073 59 I CB 3.253 41.245 38.000 -0.014 0.000 1.251 59 I HN -0.159 nan 8.210 nan 0.000 0.426 60 I N 5.982 126.470 120.570 -0.137 0.000 2.436 60 I HA 0.457 4.640 4.170 0.022 0.000 0.289 60 I C -1.534 174.660 176.117 0.129 0.000 1.010 60 I CA -0.446 60.802 61.300 -0.087 0.000 1.098 60 I CB 1.607 39.150 38.000 -0.762 0.000 1.266 60 I HN 0.369 nan 8.210 nan 0.000 0.434 61 F N 7.803 127.909 119.950 0.261 0.000 2.415 61 F HA 0.495 5.040 4.527 0.030 0.000 0.348 61 F C -0.155 175.946 175.800 0.501 0.000 1.119 61 F CA -0.162 58.044 58.000 0.342 0.000 1.069 61 F CB 1.194 40.324 39.000 0.216 0.000 1.124 61 F HN 0.433 nan 8.300 nan 0.000 0.472 62 W N 1.997 123.591 121.300 0.491 0.000 3.005 62 W HA 0.663 5.337 4.660 0.024 0.000 0.343 62 W C -1.191 175.522 176.519 0.324 0.000 1.243 62 W CA -1.299 56.252 57.345 0.343 0.000 1.186 62 W CB 1.641 31.264 29.460 0.272 0.000 1.453 62 W HN 0.642 nan 8.180 nan 0.000 0.575 63 A N 2.086 124.778 122.820 -0.214 0.000 2.507 63 A HA -0.025 4.308 4.320 0.022 0.000 0.235 63 A C 1.358 179.123 177.584 0.301 0.000 1.070 63 A CA 0.962 52.987 52.037 -0.020 0.000 0.768 63 A CB -0.165 18.691 19.000 -0.240 0.000 1.011 63 A HN 0.774 nan 8.150 nan 0.000 0.502 64 H N 1.062 120.197 119.070 0.108 0.000 2.521 64 H HA -0.129 4.439 4.556 0.021 0.000 0.286 64 H C 1.008 176.473 175.328 0.229 0.000 1.034 64 H CA 1.323 57.433 56.048 0.102 0.000 1.278 64 H CB -0.443 29.298 29.762 -0.035 0.000 1.386 64 H HN 0.825 nan 8.280 nan 0.000 0.567 65 D N 1.196 121.377 120.400 -0.366 0.000 2.263 65 D HA -0.176 4.477 4.640 0.022 0.000 0.208 65 D C 1.834 178.096 176.300 -0.064 0.000 0.971 65 D CA 0.403 54.248 54.000 -0.259 0.000 0.867 65 D CB -0.278 40.422 40.800 -0.166 0.000 0.929 65 D HN 0.224 nan 8.370 nan 0.000 0.492 66 R N -0.682 119.838 120.500 0.034 0.000 2.236 66 R HA 0.064 4.417 4.340 0.022 0.000 0.208 66 R C 1.768 177.623 176.300 -0.743 0.000 1.036 66 R CA 0.108 55.987 56.100 -0.368 0.000 1.001 66 R CB -0.436 29.528 30.300 -0.561 0.000 0.896 66 R HN 0.271 nan 8.270 nan 0.000 0.464 67 F N -0.399 119.313 119.950 -0.396 0.000 2.416 67 F HA 0.092 4.631 4.527 0.020 0.000 0.296 67 F C 2.406 178.009 175.800 -0.329 0.000 1.099 67 F CA 0.937 58.764 58.000 -0.289 0.000 1.427 67 F CB -0.615 38.368 39.000 -0.028 0.000 1.079 67 F HN 0.081 nan 8.300 nan 0.000 0.536 68 G N 0.026 108.662 108.800 -0.274 0.000 2.446 68 G HA2 -0.206 3.767 3.960 0.022 0.000 0.217 68 G HA3 -0.206 3.767 3.960 0.022 0.000 0.217 68 G C 2.090 176.607 174.900 -0.638 0.000 1.168 68 G CA 0.900 45.538 45.100 -0.770 0.000 0.771 68 G HN 0.476 nan 8.290 nan 0.000 0.551 69 G N 0.055 108.628 108.800 -0.379 0.000 2.446 69 G HA2 -0.237 3.736 3.960 0.022 0.000 0.217 69 G HA3 -0.237 3.736 3.960 0.022 0.000 0.217 69 G C 1.642 176.509 174.900 -0.055 0.000 1.168 69 G CA 1.180 46.158 45.100 -0.203 0.000 0.771 69 G HN 0.400 nan 8.290 nan 0.000 0.551 70 Y N 1.260 121.495 120.300 -0.108 0.000 2.181 70 Y HA 0.077 4.640 4.550 0.020 0.000 0.288 70 Y C 3.111 179.002 175.900 -0.015 0.000 1.146 70 Y CA 0.113 58.191 58.100 -0.037 0.000 1.164 70 Y CB -1.204 37.239 38.460 -0.027 0.000 0.982 70 Y HN 0.276 nan 8.280 nan 0.000 0.515 71 A N -0.149 122.718 122.820 0.079 0.000 1.898 71 A HA -0.245 4.088 4.320 0.022 0.000 0.216 71 A C 2.285 179.933 177.584 0.107 0.000 1.181 71 A CA 1.658 53.743 52.037 0.081 0.000 0.620 71 A CB -0.871 18.144 19.000 0.025 0.000 0.819 71 A HN 0.512 nan 8.150 nan 0.000 0.442 72 Q N -0.048 119.770 119.800 0.031 0.000 2.135 72 Q HA -0.138 4.215 4.340 0.022 0.000 0.204 72 Q C 1.555 177.628 176.000 0.122 0.000 0.981 72 Q CA 1.713 57.609 55.803 0.154 0.000 0.856 72 Q CB -0.125 28.693 28.738 0.132 0.000 0.902 72 Q HN 0.578 nan 8.270 nan 0.000 0.425 73 S N -0.746 115.015 115.700 0.101 0.000 2.603 73 S HA 0.133 4.616 4.470 0.022 0.000 0.220 73 S C 0.912 175.553 174.600 0.068 0.000 0.967 73 S CA 0.535 58.788 58.200 0.088 0.000 0.920 73 S CB 0.315 63.567 63.200 0.086 0.000 0.773 73 S HN 0.696 nan 8.310 nan 0.000 0.529 74 G N 1.420 110.270 108.800 0.084 0.000 2.198 74 G HA2 -0.247 3.726 3.960 0.022 0.000 0.260 74 G HA3 -0.247 3.726 3.960 0.022 0.000 0.260 74 G C 0.485 175.412 174.900 0.045 0.000 1.025 74 G CA 0.359 45.499 45.100 0.067 0.000 0.769 74 G HN 0.538 nan 8.290 nan 0.000 0.507 75 L N -1.224 120.036 121.223 0.061 0.000 2.529 75 L HA 0.387 4.739 4.340 0.022 0.000 0.223 75 L C 1.228 178.168 176.870 0.116 0.000 1.113 75 L CA 0.388 55.237 54.840 0.015 0.000 0.861 75 L CB 0.053 42.079 42.059 -0.056 0.000 1.012 75 L HN 0.222 nan 8.230 nan 0.000 0.461 76 L N -0.028 121.289 121.223 0.156 0.000 2.346 76 L HA 0.582 4.935 4.340 0.022 0.000 0.276 76 L C 0.166 177.114 176.870 0.130 0.000 1.006 76 L CA -0.603 54.346 54.840 0.183 0.000 0.817 76 L CB 1.977 44.182 42.059 0.244 0.000 1.272 76 L HN -0.101 nan 8.230 nan 0.000 0.421 77 A N 2.192 125.078 122.820 0.110 0.000 2.371 77 A HA 0.217 4.550 4.320 0.022 0.000 0.257 77 A C 0.008 177.642 177.584 0.082 0.000 1.089 77 A CA -0.255 51.831 52.037 0.083 0.000 0.794 77 A CB 0.396 19.437 19.000 0.069 0.000 1.029 77 A HN 0.789 nan 8.150 nan 0.000 0.488 78 E N 1.398 121.635 120.200 0.063 0.000 2.344 78 E HA 0.339 4.702 4.350 0.022 0.000 0.270 78 E C -0.234 176.375 176.600 0.016 0.000 1.021 78 E CA -0.376 56.050 56.400 0.045 0.000 0.887 78 E CB 0.287 30.007 29.700 0.035 0.000 0.997 78 E HN 0.557 nan 8.360 nan 0.000 0.429 79 I N 1.657 122.208 120.570 -0.031 0.000 2.499 79 I HA 0.347 4.530 4.170 0.022 0.000 0.296 79 I C 0.243 176.303 176.117 -0.094 0.000 0.992 79 I CA -0.492 60.756 61.300 -0.086 0.000 1.297 79 I CB 1.815 39.628 38.000 -0.312 0.000 1.410 79 I HN 0.439 nan 8.210 nan 0.000 0.507 80 T N 1.561 116.090 114.554 -0.042 0.000 3.516 80 T HA 0.468 4.831 4.350 0.022 0.000 0.245 80 T C -2.349 172.346 174.700 -0.009 0.000 1.077 80 T CA -1.295 60.786 62.100 -0.031 0.000 1.222 80 T CB -0.468 68.402 68.868 0.002 0.000 1.045 80 T HN 0.572 nan 8.240 nan 0.000 0.585 81 P HA 0.270 nan 4.420 nan 0.000 0.271 81 P C -0.164 177.159 177.300 0.039 0.000 1.216 81 P CA -0.057 63.090 63.100 0.078 0.000 0.776 81 P CB 0.839 32.694 31.700 0.258 0.000 0.881 82 D N 1.765 122.218 120.400 0.089 0.000 2.393 82 D HA 0.046 4.699 4.640 0.022 0.000 0.246 82 D C 1.095 177.429 176.300 0.056 0.000 1.275 82 D CA -0.308 53.724 54.000 0.053 0.000 0.979 82 D CB 0.464 41.298 40.800 0.058 0.000 1.101 82 D HN 0.002 nan 8.370 nan 0.000 0.505 83 K N -0.050 120.360 120.400 0.015 0.000 2.057 83 K HA -0.005 4.328 4.320 0.022 0.000 0.207 83 K C 1.935 178.550 176.600 0.026 0.000 1.049 83 K CA 1.734 58.014 56.287 -0.011 0.000 0.931 83 K CB -0.986 31.502 32.500 -0.020 0.000 0.714 83 K HN 0.509 nan 8.250 nan 0.000 0.440 84 A N -0.260 122.595 122.820 0.060 0.000 1.908 84 A HA -0.157 4.176 4.320 0.022 0.000 0.218 84 A C 2.240 179.887 177.584 0.105 0.000 1.181 84 A CA 1.608 53.687 52.037 0.069 0.000 0.627 84 A CB -0.888 18.157 19.000 0.074 0.000 0.818 84 A HN 0.415 nan 8.150 nan 0.000 0.445 85 F N 0.615 120.603 119.950 0.064 0.000 2.102 85 F HA -0.190 4.348 4.527 0.019 0.000 0.298 85 F C 2.538 178.471 175.800 0.222 0.000 1.105 85 F CA 2.169 60.248 58.000 0.131 0.000 1.239 85 F CB -0.383 38.716 39.000 0.165 0.000 0.991 85 F HN 0.306 nan 8.300 nan 0.000 0.474 86 Q N -0.082 119.839 119.800 0.202 0.000 2.152 86 Q HA -0.248 4.105 4.340 0.022 0.000 0.206 86 Q C 1.644 177.753 176.000 0.183 0.000 0.985 86 Q CA 1.749 57.620 55.803 0.113 0.000 0.863 86 Q CB -0.362 28.159 28.738 -0.362 0.000 0.904 86 Q HN 0.429 nan 8.270 nan 0.000 0.422 87 D N 0.349 120.766 120.400 0.029 0.000 2.263 87 D HA -0.105 4.548 4.640 0.022 0.000 0.208 87 D C 1.279 177.539 176.300 -0.067 0.000 0.971 87 D CA 0.973 54.972 54.000 -0.001 0.000 0.867 87 D CB 0.005 40.796 40.800 -0.015 0.000 0.929 87 D HN 0.227 nan 8.370 nan 0.000 0.492 88 K N -0.488 119.816 120.400 -0.160 0.000 2.288 88 K HA -0.014 4.319 4.320 0.022 0.000 0.201 88 K C 0.146 176.556 176.600 -0.317 0.000 1.048 88 K CA 0.279 56.403 56.287 -0.272 0.000 0.956 88 K CB 0.407 32.642 32.500 -0.442 0.000 0.746 88 K HN 0.020 nan 8.250 nan 0.000 0.461 89 L N 0.219 121.297 121.223 -0.241 0.000 2.334 89 L HA 0.265 4.618 4.340 0.022 0.000 0.273 89 L C -0.493 176.227 176.870 -0.250 0.000 1.013 89 L CA -0.927 53.704 54.840 -0.348 0.000 0.816 89 L CB 0.645 42.367 42.059 -0.561 0.000 1.278 89 L HN -0.043 nan 8.230 nan 0.000 0.431 90 Y N 3.356 123.530 120.300 -0.210 0.000 2.721 90 Y HA 0.013 4.575 4.550 0.020 0.000 0.329 90 Y C -1.212 174.628 175.900 -0.100 0.000 1.211 90 Y CA -0.910 57.113 58.100 -0.128 0.000 1.512 90 Y CB -0.161 38.182 38.460 -0.194 0.000 1.249 90 Y HN 0.560 nan 8.280 nan 0.000 0.549 91 P HA -0.272 nan 4.420 nan 0.000 0.217 91 P C 1.478 178.918 177.300 0.232 0.000 1.151 91 P CA 1.750 65.028 63.100 0.297 0.000 0.849 91 P CB -0.172 31.674 31.700 0.245 0.000 0.787 92 F N -0.140 119.893 119.950 0.138 0.000 2.365 92 F HA -0.118 4.422 4.527 0.021 0.000 0.300 92 F C 1.798 177.608 175.800 0.018 0.000 1.090 92 F CA 1.573 59.611 58.000 0.063 0.000 1.408 92 F CB -2.003 37.006 39.000 0.015 0.000 1.060 92 F HN -0.082 nan 8.300 nan 0.000 0.534 93 T N -3.432 110.684 114.554 -0.730 0.000 2.937 93 T HA -0.135 4.227 4.350 0.022 0.000 0.260 93 T C 1.618 176.113 174.700 -0.342 0.000 1.051 93 T CA 0.869 62.577 62.100 -0.654 0.000 1.141 93 T CB -1.218 67.193 68.868 -0.763 0.000 0.879 93 T HN 0.563 nan 8.240 nan 0.000 0.459 94 W N 2.201 123.404 121.300 -0.160 0.000 2.363 94 W HA -0.005 4.670 4.660 0.025 0.000 0.296 94 W C 2.026 178.509 176.519 -0.060 0.000 1.212 94 W CA 0.406 57.696 57.345 -0.091 0.000 1.260 94 W CB -0.199 29.228 29.460 -0.054 0.000 1.131 94 W HN 0.230 nan 8.180 nan 0.000 0.530 95 D N 0.081 120.595 120.400 0.189 0.000 2.144 95 D HA -0.167 4.486 4.640 0.022 0.000 0.199 95 D C 2.189 178.542 176.300 0.089 0.000 0.984 95 D CA 1.709 55.791 54.000 0.137 0.000 0.834 95 D CB -0.854 40.025 40.800 0.133 0.000 0.955 95 D HN 0.131 nan 8.370 nan 0.000 0.465 96 A N 0.448 123.258 122.820 -0.016 0.000 2.019 96 A HA -0.096 4.237 4.320 0.022 0.000 0.219 96 A C 1.996 179.575 177.584 -0.009 0.000 1.164 96 A CA 1.566 53.511 52.037 -0.154 0.000 0.644 96 A CB -0.209 18.468 19.000 -0.538 0.000 0.805 96 A HN 0.253 nan 8.150 nan 0.000 0.449 97 V N -3.817 116.116 119.914 0.032 0.000 3.176 97 V HA 0.404 4.537 4.120 0.022 0.000 0.332 97 V C 0.380 176.564 176.094 0.149 0.000 1.414 97 V CA -0.366 61.971 62.300 0.063 0.000 1.133 97 V CB -0.633 31.171 31.823 -0.031 0.000 1.088 97 V HN 0.370 nan 8.190 nan 0.000 0.473 98 R N 1.017 121.620 120.500 0.171 0.000 2.229 98 R HA 0.503 4.856 4.340 0.022 0.000 0.328 98 R C -1.701 174.738 176.300 0.232 0.000 1.009 98 R CA -0.645 55.555 56.100 0.168 0.000 0.864 98 R CB 1.093 31.468 30.300 0.124 0.000 1.085 98 R HN 0.523 nan 8.270 nan 0.000 0.453 99 Y N 5.090 125.441 120.300 0.085 0.000 2.373 99 Y HA 0.201 4.764 4.550 0.022 0.000 0.336 99 Y C -0.591 175.350 175.900 0.068 0.000 0.979 99 Y CA -1.016 57.136 58.100 0.087 0.000 1.080 99 Y CB 1.261 39.782 38.460 0.102 0.000 1.190 99 Y HN 0.785 nan 8.280 nan 0.000 0.446 100 N N 4.335 122.694 118.700 -0.568 0.000 2.707 100 N HA -0.213 4.540 4.740 0.022 0.000 0.253 100 N C 0.990 176.418 175.510 -0.137 0.000 0.998 100 N CA 1.832 54.655 53.050 -0.378 0.000 0.751 100 N CB -1.121 37.090 38.487 -0.461 0.000 0.920 100 N HN 1.394 nan 8.380 nan 0.000 0.539 101 G N -1.784 106.975 108.800 -0.069 0.000 2.212 101 G HA2 -0.368 3.605 3.960 0.022 0.000 0.266 101 G HA3 -0.368 3.605 3.960 0.022 0.000 0.266 101 G C 0.076 174.972 174.900 -0.006 0.000 0.978 101 G CA 0.946 46.031 45.100 -0.027 0.000 0.632 101 G HN 0.548 nan 8.290 nan 0.000 0.537 102 K N 0.024 120.436 120.400 0.020 0.000 2.207 102 K HA 0.652 4.985 4.320 0.022 0.000 0.255 102 K C 0.397 177.035 176.600 0.063 0.000 0.941 102 K CA -0.925 55.382 56.287 0.033 0.000 0.825 102 K CB 1.681 34.214 32.500 0.055 0.000 1.119 102 K HN 0.129 nan 8.250 nan 0.000 0.430 103 L N 4.634 125.867 121.223 0.017 0.000 2.418 103 L HA 0.093 4.446 4.340 0.022 0.000 0.274 103 L C 0.789 177.686 176.870 0.043 0.000 1.135 103 L CA -0.031 54.826 54.840 0.028 0.000 0.870 103 L CB -0.010 42.006 42.059 -0.072 0.000 1.154 103 L HN 0.684 nan 8.230 nan 0.000 0.462 104 I N 0.143 120.768 120.570 0.091 0.000 4.154 104 I HA 0.612 4.795 4.170 0.022 0.000 0.334 104 I C 0.416 176.593 176.117 0.099 0.000 1.371 104 I CA -0.090 61.285 61.300 0.123 0.000 1.110 104 I CB 0.383 38.513 38.000 0.217 0.000 1.085 104 I HN 0.442 nan 8.210 nan 0.000 0.398 105 A N -0.406 122.406 122.820 -0.014 0.000 2.601 105 A HA 0.729 5.062 4.320 0.022 0.000 0.291 105 A C -1.987 175.512 177.584 -0.142 0.000 1.075 105 A CA -0.518 51.455 52.037 -0.107 0.000 0.671 105 A CB 0.464 19.218 19.000 -0.410 0.000 1.277 105 A HN 0.091 nan 8.150 nan 0.000 0.417 106 Y N 1.240 121.500 120.300 -0.068 0.000 2.326 106 Y HA 0.474 5.038 4.550 0.023 0.000 0.337 106 Y C -1.987 173.757 175.900 -0.260 0.000 1.023 106 Y CA -1.856 56.196 58.100 -0.080 0.000 1.143 106 Y CB 1.326 39.776 38.460 -0.018 0.000 1.183 106 Y HN 0.412 nan 8.280 nan 0.000 0.485 107 P HA 0.122 nan 4.420 nan 0.000 0.280 107 P C -0.060 177.122 177.300 -0.197 0.000 1.244 107 P CA 0.018 62.933 63.100 -0.308 0.000 0.784 107 P CB 1.616 33.015 31.700 -0.502 0.000 0.913 108 I N 1.097 121.613 120.570 -0.090 0.000 3.136 108 I HA 0.356 4.539 4.170 0.022 0.000 0.262 108 I C 1.011 177.127 176.117 -0.001 0.000 1.132 108 I CA 0.251 61.557 61.300 0.010 0.000 1.450 108 I CB -0.925 37.165 38.000 0.149 0.000 1.315 108 I HN 0.356 nan 8.210 nan 0.000 0.460 109 A N 0.496 123.313 122.820 -0.004 0.000 2.594 109 A HA 0.618 4.951 4.320 0.022 0.000 0.296 109 A C -1.238 176.363 177.584 0.028 0.000 1.061 109 A CA -0.389 51.659 52.037 0.019 0.000 0.689 109 A CB 1.282 20.315 19.000 0.055 0.000 1.280 109 A HN -0.163 nan 8.150 nan 0.000 0.406 110 V N 1.972 121.917 119.914 0.052 0.000 2.432 110 V HA 0.415 4.548 4.120 0.022 0.000 0.275 110 V C -0.077 176.092 176.094 0.125 0.000 1.043 110 V CA -0.112 62.252 62.300 0.107 0.000 0.925 110 V CB 1.037 32.962 31.823 0.171 0.000 0.985 110 V HN 0.862 nan 8.190 nan 0.000 0.466 111 E N 3.526 123.830 120.200 0.172 0.000 2.187 111 E HA 0.793 5.156 4.350 0.022 0.000 0.268 111 E C -0.581 176.157 176.600 0.230 0.000 0.896 111 E CA -0.639 55.884 56.400 0.206 0.000 0.766 111 E CB 2.308 32.215 29.700 0.345 0.000 1.142 111 E HN 0.784 nan 8.360 nan 0.000 0.408 112 A N 3.291 126.202 122.820 0.150 0.000 2.449 112 A HA 0.523 4.855 4.320 0.022 0.000 0.302 112 A C -0.678 176.937 177.584 0.050 0.000 1.048 112 A CA -0.764 51.356 52.037 0.138 0.000 0.708 112 A CB 0.850 19.919 19.000 0.115 0.000 1.274 112 A HN 0.596 nan 8.150 nan 0.000 0.410 113 L N 1.407 122.636 121.223 0.011 0.000 2.483 113 L HA 0.360 4.713 4.340 0.022 0.000 0.276 113 L C 0.591 177.460 176.870 -0.002 0.000 1.213 113 L CA 0.279 55.095 54.840 -0.040 0.000 0.843 113 L CB 0.879 42.877 42.059 -0.101 0.000 1.107 113 L HN 0.732 nan 8.230 nan 0.000 0.487 114 S N 1.443 117.150 115.700 0.010 0.000 2.627 114 S HA 0.516 4.999 4.470 0.022 0.000 0.283 114 S C -1.057 173.540 174.600 -0.005 0.000 1.127 114 S CA -0.665 57.553 58.200 0.030 0.000 0.863 114 S CB 2.017 65.280 63.200 0.106 0.000 1.121 114 S HN 0.373 nan 8.310 nan 0.000 0.479 115 L N 2.539 123.749 121.223 -0.021 0.000 2.313 115 L HA 0.531 4.884 4.340 0.022 0.000 0.282 115 L C -1.195 175.704 176.870 0.048 0.000 1.092 115 L CA 0.333 55.145 54.840 -0.047 0.000 0.831 115 L CB -0.326 41.672 42.059 -0.102 0.000 1.159 115 L HN 0.517 nan 8.230 nan 0.000 0.442 116 I N 6.622 127.172 120.570 -0.033 0.000 2.377 116 I HA 0.376 4.559 4.170 0.022 0.000 0.293 116 I C -0.924 175.170 176.117 -0.038 0.000 0.987 116 I CA -0.796 60.463 61.300 -0.069 0.000 1.185 116 I CB 1.162 38.977 38.000 -0.308 0.000 1.341 116 I HN 0.634 nan 8.210 nan 0.000 0.455 117 Y N 4.075 124.410 120.300 0.058 0.000 2.581 117 Y HA 0.523 5.088 4.550 0.025 0.000 0.345 117 Y C -0.904 175.255 175.900 0.433 0.000 1.036 117 Y CA -1.561 56.679 58.100 0.233 0.000 1.042 117 Y CB 0.944 39.456 38.460 0.086 0.000 1.289 117 Y HN 0.453 nan 8.280 nan 0.000 0.471 118 N N 2.451 121.407 118.700 0.427 0.000 2.439 118 N HA 0.182 4.935 4.740 0.022 0.000 0.249 118 N C 0.008 175.592 175.510 0.123 0.000 1.003 118 N CA -0.244 52.893 53.050 0.144 0.000 0.942 118 N CB 1.152 39.611 38.487 -0.047 0.000 1.115 118 N HN 0.901 nan 8.380 nan 0.000 0.505 119 K N 1.756 122.157 120.400 0.002 0.000 2.280 119 K HA -0.083 4.250 4.320 0.022 0.000 0.202 119 K C 0.265 176.898 176.600 0.056 0.000 1.047 119 K CA 0.986 57.308 56.287 0.059 0.000 0.942 119 K CB 0.379 32.855 32.500 -0.041 0.000 0.739 119 K HN 0.526 nan 8.250 nan 0.000 0.457 120 D N 0.301 120.711 120.400 0.017 0.000 2.234 120 D HA -0.062 4.591 4.640 0.022 0.000 0.205 120 D C 1.518 177.829 176.300 0.019 0.000 0.962 120 D CA 0.778 54.782 54.000 0.007 0.000 0.855 120 D CB 0.248 41.036 40.800 -0.018 0.000 0.951 120 D HN 0.032 nan 8.370 nan 0.000 0.500 121 L N -0.491 120.752 121.223 0.033 0.000 2.354 121 L HA 0.182 4.534 4.340 0.022 0.000 0.212 121 L C 0.393 177.302 176.870 0.065 0.000 1.091 121 L CA 0.563 55.426 54.840 0.039 0.000 0.828 121 L CB 0.203 42.282 42.059 0.035 0.000 0.973 121 L HN -0.074 nan 8.230 nan 0.000 0.461 122 L N 0.518 121.807 121.223 0.111 0.000 2.420 122 L HA 0.370 4.723 4.340 0.022 0.000 0.260 122 L C -1.966 175.008 176.870 0.174 0.000 1.508 122 L CA -0.613 54.300 54.840 0.121 0.000 0.835 122 L CB 1.129 43.275 42.059 0.144 0.000 1.018 122 L HN -0.177 nan 8.230 nan 0.000 0.520 123 P HA -0.043 nan 4.420 nan 0.000 0.223 123 P C -0.435 176.917 177.300 0.086 0.000 1.151 123 P CA 0.837 64.016 63.100 0.131 0.000 0.787 123 P CB 0.107 31.844 31.700 0.062 0.000 0.788 124 N N 1.202 119.897 118.700 -0.009 0.000 2.623 124 N HA 0.249 5.002 4.740 0.022 0.000 0.256 124 N C -2.627 172.769 175.510 -0.190 0.000 1.045 124 N CA -1.529 51.459 53.050 -0.103 0.000 0.863 124 N CB 1.282 39.730 38.487 -0.064 0.000 1.182 124 N HN 0.129 nan 8.380 nan 0.000 0.523 125 P HA 0.250 nan 4.420 nan 0.000 0.276 125 P C -2.684 174.446 177.300 -0.284 0.000 1.244 125 P CA -1.130 61.709 63.100 -0.435 0.000 0.801 125 P CB 0.439 31.591 31.700 -0.913 0.000 1.006 126 P HA 0.166 nan 4.420 nan 0.000 0.275 126 P C 0.348 177.538 177.300 -0.183 0.000 1.227 126 P CA -0.239 62.762 63.100 -0.164 0.000 0.781 126 P CB 0.954 32.571 31.700 -0.138 0.000 0.906 127 K N 0.361 120.679 120.400 -0.136 0.000 2.365 127 K HA 0.073 4.406 4.320 0.022 0.000 0.197 127 K C 1.087 177.623 176.600 -0.107 0.000 1.042 127 K CA 0.848 57.062 56.287 -0.122 0.000 0.987 127 K CB -0.306 32.142 32.500 -0.086 0.000 0.779 127 K HN 0.677 nan 8.250 nan 0.000 0.484 128 T N -4.328 110.169 114.554 -0.096 0.000 2.900 128 T HA 0.291 4.654 4.350 0.022 0.000 0.295 128 T C 0.471 175.149 174.700 -0.035 0.000 1.044 128 T CA -0.890 61.188 62.100 -0.036 0.000 0.995 128 T CB 0.979 69.851 68.868 0.006 0.000 1.072 128 T HN 0.111 nan 8.240 nan 0.000 0.473 129 W N 1.041 122.307 121.300 -0.057 0.000 2.363 129 W HA 0.044 4.717 4.660 0.022 0.000 0.296 129 W C 2.066 178.597 176.519 0.020 0.000 1.212 129 W CA 1.098 58.401 57.345 -0.071 0.000 1.260 129 W CB -0.155 29.118 29.460 -0.311 0.000 1.131 129 W HN 0.808 nan 8.180 nan 0.000 0.530 130 E N 0.075 120.390 120.200 0.191 0.000 2.268 130 E HA -0.196 4.167 4.350 0.022 0.000 0.195 130 E C 1.837 178.592 176.600 0.259 0.000 0.995 130 E CA 1.484 58.047 56.400 0.271 0.000 0.836 130 E CB -0.405 29.381 29.700 0.144 0.000 0.763 130 E HN 0.500 nan 8.360 nan 0.000 0.491 131 E N 0.330 120.620 120.200 0.150 0.000 2.478 131 E HA -0.025 4.338 4.350 0.022 0.000 0.194 131 E C 1.703 178.343 176.600 0.067 0.000 1.045 131 E CA 0.187 56.637 56.400 0.083 0.000 0.868 131 E CB -0.111 29.602 29.700 0.023 0.000 0.885 131 E HN 0.285 nan 8.360 nan 0.000 0.505 132 I N 1.780 122.425 120.570 0.123 0.000 2.226 132 I HA -0.171 4.011 4.170 0.022 0.000 0.245 132 I C -0.505 175.577 176.117 -0.058 0.000 1.100 132 I CA 1.032 62.375 61.300 0.071 0.000 1.374 132 I CB -1.262 36.833 38.000 0.158 0.000 1.057 132 I HN 0.084 nan 8.210 nan 0.000 0.413 133 P HA -0.211 nan 4.420 nan 0.000 0.215 133 P C 1.509 178.590 177.300 -0.365 0.000 1.157 133 P CA 2.016 64.817 63.100 -0.498 0.000 0.874 133 P CB -0.010 31.589 31.700 -0.169 0.000 0.790 134 A N -1.074 121.681 122.820 -0.107 0.000 1.930 134 A HA -0.129 4.204 4.320 0.022 0.000 0.217 134 A C 2.212 179.774 177.584 -0.037 0.000 1.175 134 A CA 1.217 53.229 52.037 -0.041 0.000 0.627 134 A CB -1.595 17.407 19.000 0.003 0.000 0.815 134 A HN 0.092 nan 8.150 nan 0.000 0.443 135 L N -0.591 120.607 121.223 -0.042 0.000 2.042 135 L HA -0.234 4.119 4.340 0.022 0.000 0.210 135 L C 2.412 179.270 176.870 -0.019 0.000 1.076 135 L CA 1.937 56.763 54.840 -0.023 0.000 0.749 135 L CB -0.541 41.506 42.059 -0.020 0.000 0.893 135 L HN 0.478 nan 8.230 nan 0.000 0.432 136 D N 0.042 120.406 120.400 -0.060 0.000 2.097 136 D HA -0.246 4.407 4.640 0.022 0.000 0.195 136 D C 2.214 178.543 176.300 0.049 0.000 0.989 136 D CA 1.333 55.328 54.000 -0.008 0.000 0.827 136 D CB 0.078 40.852 40.800 -0.043 0.000 0.966 136 D HN 0.052 nan 8.370 nan 0.000 0.456 137 K N 0.146 120.569 120.400 0.039 0.000 2.044 137 K HA -0.204 4.129 4.320 0.022 0.000 0.210 137 K C 2.007 178.640 176.600 0.054 0.000 1.049 137 K CA 1.532 57.873 56.287 0.090 0.000 0.927 137 K CB -0.008 32.549 32.500 0.096 0.000 0.713 137 K HN 0.250 nan 8.250 nan 0.000 0.443 138 E N 0.442 120.661 120.200 0.032 0.000 2.072 138 E HA -0.191 4.172 4.350 0.022 0.000 0.191 138 E C 2.184 178.800 176.600 0.028 0.000 0.985 138 E CA 1.064 57.479 56.400 0.026 0.000 0.801 138 E CB -0.095 29.615 29.700 0.017 0.000 0.750 138 E HN 0.347 nan 8.360 nan 0.000 0.452 139 L N 0.791 122.033 121.223 0.031 0.000 2.141 139 L HA -0.153 4.200 4.340 0.022 0.000 0.209 139 L C 2.413 179.306 176.870 0.037 0.000 1.094 139 L CA 0.811 55.670 54.840 0.033 0.000 0.763 139 L CB -0.168 41.914 42.059 0.038 0.000 0.908 139 L HN -0.037 nan 8.230 nan 0.000 0.437 140 K N 0.414 120.844 120.400 0.048 0.000 2.103 140 K HA -0.121 4.212 4.320 0.022 0.000 0.207 140 K C 2.095 178.716 176.600 0.034 0.000 1.048 140 K CA 1.406 57.722 56.287 0.048 0.000 0.930 140 K CB -0.590 31.950 32.500 0.067 0.000 0.716 140 K HN 0.266 nan 8.250 nan 0.000 0.444 141 A N 1.309 124.148 122.820 0.032 0.000 2.024 141 A HA -0.199 4.134 4.320 0.022 0.000 0.220 141 A C 1.456 179.051 177.584 0.018 0.000 1.164 141 A CA 1.932 53.983 52.037 0.024 0.000 0.643 141 A CB -0.446 18.568 19.000 0.022 0.000 0.806 141 A HN 0.466 nan 8.150 nan 0.000 0.451 142 K N -1.767 118.643 120.400 0.018 0.000 2.437 142 K HA 0.421 4.754 4.320 0.022 0.000 0.205 142 K C 0.726 177.333 176.600 0.012 0.000 1.026 142 K CA 0.376 56.671 56.287 0.013 0.000 1.153 142 K CB -0.309 32.197 32.500 0.011 0.000 0.863 142 K HN 0.731 nan 8.250 nan 0.000 0.502 143 G N 1.471 110.280 108.800 0.016 0.000 2.147 143 G HA2 -0.229 3.743 3.960 0.022 0.000 0.244 143 G HA3 -0.229 3.743 3.960 0.022 0.000 0.244 143 G C -0.373 174.536 174.900 0.016 0.000 1.005 143 G CA 0.185 45.293 45.100 0.014 0.000 0.713 143 G HN 0.305 nan 8.290 nan 0.000 0.515 144 K N -0.404 120.010 120.400 0.022 0.000 2.331 144 K HA 0.860 5.193 4.320 0.022 0.000 0.238 144 K C 0.304 176.930 176.600 0.043 0.000 1.058 144 K CA 0.006 56.309 56.287 0.027 0.000 0.871 144 K CB 1.705 34.218 32.500 0.022 0.000 1.292 144 K HN 0.711 nan 8.250 nan 0.000 0.470 145 S N -1.796 113.937 115.700 0.056 0.000 2.667 145 S HA 0.636 5.119 4.470 0.022 0.000 0.292 145 S C 0.588 175.239 174.600 0.084 0.000 1.126 145 S CA -0.260 57.985 58.200 0.075 0.000 0.881 145 S CB 1.703 64.952 63.200 0.082 0.000 1.132 145 S HN 0.539 nan 8.310 nan 0.000 0.492 146 A N 0.177 123.049 122.820 0.086 0.000 1.855 146 A HA 0.478 4.811 4.320 0.022 0.000 0.213 146 A C 0.559 178.210 177.584 0.112 0.000 1.195 146 A CA 1.160 53.245 52.037 0.080 0.000 0.610 146 A CB -0.646 18.380 19.000 0.044 0.000 0.837 146 A HN 1.220 nan 8.150 nan 0.000 0.444 147 L N -1.058 120.248 121.223 0.137 0.000 2.543 147 L HA 0.676 5.029 4.340 0.022 0.000 0.265 147 L C -1.377 175.615 176.870 0.204 0.000 0.945 147 L CA -0.175 54.771 54.840 0.177 0.000 0.869 147 L CB 1.717 43.886 42.059 0.184 0.000 1.294 147 L HN 0.322 nan 8.230 nan 0.000 0.405 148 M N 6.129 125.854 119.600 0.207 0.000 2.327 148 M HA 0.662 5.155 4.480 0.022 0.000 0.298 148 M C -1.337 175.088 176.300 0.208 0.000 1.065 148 M CA -0.450 54.933 55.300 0.138 0.000 0.916 148 M CB 2.006 34.649 32.600 0.072 0.000 1.630 148 M HN 0.581 nan 8.290 nan 0.000 0.442 149 F N -0.202 119.749 119.950 0.001 0.000 2.685 149 F HA 0.629 5.168 4.527 0.020 0.000 0.315 149 F C -0.655 175.064 175.800 -0.134 0.000 1.126 149 F CA -1.387 56.567 58.000 -0.076 0.000 0.950 149 F CB 0.841 39.859 39.000 0.029 0.000 1.360 149 F HN 0.462 nan 8.300 nan 0.000 0.469 150 N N 1.365 119.919 118.700 -0.243 0.000 2.434 150 N HA 0.115 4.868 4.740 0.022 0.000 0.268 150 N C -0.089 175.323 175.510 -0.164 0.000 1.256 150 N CA 0.022 52.861 53.050 -0.352 0.000 0.914 150 N CB 0.602 38.672 38.487 -0.695 0.000 1.088 150 N HN 0.713 nan 8.380 nan 0.000 0.478 151 L N 2.870 123.991 121.223 -0.171 0.000 2.640 151 L HA 0.237 4.590 4.340 0.022 0.000 0.230 151 L C 1.476 178.376 176.870 0.049 0.000 1.123 151 L CA 0.515 55.305 54.840 -0.083 0.000 0.900 151 L CB -0.172 41.773 42.059 -0.191 0.000 1.146 151 L HN 0.565 nan 8.230 nan 0.000 0.484 152 Q N -0.488 119.353 119.800 0.068 0.000 2.408 152 Q HA 0.192 4.545 4.340 0.022 0.000 0.205 152 Q C -0.010 176.094 176.000 0.172 0.000 0.919 152 Q CA 0.338 56.200 55.803 0.100 0.000 0.932 152 Q CB 0.927 29.709 28.738 0.075 0.000 1.058 152 Q HN 0.299 nan 8.270 nan 0.000 0.517 153 E N 1.163 121.531 120.200 0.279 0.000 2.199 153 E HA 0.191 4.554 4.350 0.022 0.000 0.265 153 E C -1.921 174.941 176.600 0.435 0.000 0.882 153 E CA -1.921 54.684 56.400 0.343 0.000 0.759 153 E CB 2.256 32.228 29.700 0.454 0.000 1.148 153 E HN -0.129 nan 8.360 nan 0.000 0.412 154 P HA -0.169 nan 4.420 nan 0.000 0.225 154 P C 1.296 178.920 177.300 0.540 0.000 1.148 154 P CA 0.759 64.121 63.100 0.436 0.000 0.779 154 P CB 0.168 32.141 31.700 0.455 0.000 0.780 155 Y N 0.696 121.062 120.300 0.110 0.000 2.193 155 Y HA -0.217 4.346 4.550 0.021 0.000 0.285 155 Y C 1.897 177.888 175.900 0.153 0.000 1.166 155 Y CA 1.720 59.815 58.100 -0.009 0.000 1.181 155 Y CB -1.058 37.144 38.460 -0.430 0.000 0.976 155 Y HN -0.213 nan 8.280 nan 0.000 0.520 156 F N -1.465 118.704 119.950 0.365 0.000 2.416 156 F HA -0.050 4.488 4.527 0.019 0.000 0.296 156 F C 2.310 178.282 175.800 0.287 0.000 1.099 156 F CA 1.455 59.633 58.000 0.297 0.000 1.427 156 F CB -0.518 38.799 39.000 0.528 0.000 1.079 156 F HN -0.121 nan 8.300 nan 0.000 0.536 157 T N -0.762 114.126 114.554 0.557 0.000 3.051 157 T HA -0.127 4.235 4.350 0.022 0.000 0.255 157 T C 1.814 176.659 174.700 0.242 0.000 1.085 157 T CA 0.165 62.504 62.100 0.398 0.000 1.109 157 T CB -0.328 68.772 68.868 0.388 0.000 0.921 157 T HN 0.436 nan 8.240 nan 0.000 0.488 158 W N 2.781 124.201 121.300 0.200 0.000 2.290 158 W HA -0.175 4.498 4.660 0.021 0.000 0.318 158 W C -1.605 174.930 176.519 0.027 0.000 1.248 158 W CA 1.657 59.100 57.345 0.165 0.000 1.263 158 W CB -1.273 28.403 29.460 0.361 0.000 1.147 158 W HN 0.262 nan 8.180 nan 0.000 0.494 159 P HA -0.222 nan 4.420 nan 0.000 0.216 159 P C 1.743 178.910 177.300 -0.222 0.000 1.150 159 P CA 1.749 64.782 63.100 -0.112 0.000 0.843 159 P CB -0.506 31.203 31.700 0.016 0.000 0.787 160 L N -1.103 119.952 121.223 -0.281 0.000 2.131 160 L HA -0.013 4.340 4.340 0.022 0.000 0.206 160 L C 2.156 178.714 176.870 -0.520 0.000 1.087 160 L CA 1.532 56.054 54.840 -0.530 0.000 0.767 160 L CB -1.089 40.447 42.059 -0.872 0.000 0.917 160 L HN -0.151 nan 8.230 nan 0.000 0.441 161 I N -0.112 120.161 120.570 -0.496 0.000 2.286 161 I HA -0.245 3.938 4.170 0.022 0.000 0.248 161 I C 2.442 178.195 176.117 -0.606 0.000 1.115 161 I CA 1.198 62.187 61.300 -0.519 0.000 1.392 161 I CB -0.559 37.116 38.000 -0.543 0.000 1.065 161 I HN 0.353 nan 8.210 nan 0.000 0.418 162 A N 0.475 122.789 122.820 -0.843 0.000 2.067 162 A HA 0.105 4.438 4.320 0.022 0.000 0.217 162 A C 2.506 179.926 177.584 -0.273 0.000 1.156 162 A CA 1.106 52.760 52.037 -0.638 0.000 0.683 162 A CB -0.498 18.012 19.000 -0.816 0.000 0.808 162 A HN 0.383 nan 8.150 nan 0.000 0.455 163 A N 0.448 123.146 122.820 -0.204 0.000 1.859 163 A HA -0.253 4.080 4.320 0.022 0.000 0.217 163 A C 1.754 179.331 177.584 -0.012 0.000 1.198 163 A CA 2.167 54.173 52.037 -0.052 0.000 0.629 163 A CB -0.610 18.417 19.000 0.046 0.000 0.830 163 A HN 0.462 nan 8.150 nan 0.000 0.446 164 D N -2.678 117.741 120.400 0.031 0.000 2.325 164 D HA 0.339 4.992 4.640 0.022 0.000 0.225 164 D C 0.889 177.186 176.300 -0.006 0.000 1.096 164 D CA 1.104 55.104 54.000 0.001 0.000 0.844 164 D CB 0.017 40.819 40.800 0.004 0.000 0.925 164 D HN 0.537 nan 8.370 nan 0.000 0.513 165 G N -1.281 107.510 108.800 -0.016 0.000 2.425 165 G HA2 -0.074 3.899 3.960 0.022 0.000 0.177 165 G HA3 -0.074 3.899 3.960 0.022 0.000 0.177 165 G C 0.715 175.662 174.900 0.079 0.000 0.999 165 G CA -0.254 44.870 45.100 0.041 0.000 0.723 165 G HN 0.505 nan 8.290 nan 0.000 0.491 166 G N 0.564 109.321 108.800 -0.072 0.000 2.414 166 G HA2 0.570 4.543 3.960 0.022 0.000 0.236 166 G HA3 0.570 4.543 3.960 0.022 0.000 0.236 166 G C -0.158 174.748 174.900 0.010 0.000 1.293 166 G CA 0.891 45.895 45.100 -0.160 0.000 0.869 166 G HN 1.519 nan 8.290 nan 0.000 0.556 167 Y N -1.192 119.180 120.300 0.121 0.000 2.597 167 Y HA 0.740 5.302 4.550 0.021 0.000 0.340 167 Y C 0.571 176.659 175.900 0.314 0.000 1.097 167 Y CA -0.840 57.419 58.100 0.265 0.000 1.037 167 Y CB 0.797 39.336 38.460 0.131 0.000 1.305 167 Y HN 0.655 nan 8.280 nan 0.000 0.463 168 A N 1.433 124.371 122.820 0.197 0.000 1.991 168 A HA 0.375 4.708 4.320 0.022 0.000 0.217 168 A C -0.438 176.866 177.584 -0.466 0.000 1.487 168 A CA 0.767 52.447 52.037 -0.596 0.000 0.603 168 A CB -0.504 17.701 19.000 -1.324 0.000 1.112 168 A HN 0.565 nan 8.150 nan 0.000 0.492 169 F N -0.489 119.530 119.950 0.115 0.000 2.495 169 F HA 0.548 5.088 4.527 0.021 0.000 0.327 169 F C 0.125 176.176 175.800 0.419 0.000 1.103 169 F CA -0.945 57.196 58.000 0.234 0.000 0.949 169 F CB 1.619 40.642 39.000 0.038 0.000 1.142 169 F HN 0.096 nan 8.300 nan 0.000 0.457 170 K N 2.409 123.114 120.400 0.508 0.000 2.368 170 K HA 0.133 4.466 4.320 0.022 0.000 0.282 170 K C -1.538 175.231 176.600 0.282 0.000 1.035 170 K CA -0.027 56.396 56.287 0.227 0.000 0.973 170 K CB 0.167 32.715 32.500 0.080 0.000 0.957 170 K HN 0.583 nan 8.250 nan 0.000 0.474 171 Y N 4.017 124.350 120.300 0.054 0.000 2.341 171 Y HA 0.278 4.841 4.550 0.022 0.000 0.340 171 Y C -1.051 174.779 175.900 -0.118 0.000 0.997 171 Y CA -0.271 57.739 58.100 -0.150 0.000 1.149 171 Y CB 0.801 39.065 38.460 -0.327 0.000 1.171 171 Y HN 0.721 nan 8.280 nan 0.000 0.494 172 E N 2.523 122.416 120.200 -0.511 0.000 2.335 172 E HA 0.314 4.677 4.350 0.022 0.000 0.280 172 E C -0.976 175.372 176.600 -0.419 0.000 0.918 172 E CA -1.093 55.113 56.400 -0.324 0.000 0.765 172 E CB 0.790 30.399 29.700 -0.151 0.000 1.218 172 E HN 0.613 nan 8.360 nan 0.000 0.425 173 N N 1.867 120.394 118.700 -0.289 0.000 2.725 173 N HA -0.183 4.570 4.740 0.022 0.000 0.251 173 N C 0.726 176.064 175.510 -0.287 0.000 1.031 173 N CA 1.203 54.122 53.050 -0.218 0.000 0.720 173 N CB -0.987 37.412 38.487 -0.146 0.000 0.930 173 N HN 1.246 nan 8.380 nan 0.000 0.543 174 G N -0.839 107.715 108.800 -0.409 0.000 2.179 174 G HA2 -0.366 3.607 3.960 0.022 0.000 0.260 174 G HA3 -0.366 3.607 3.960 0.022 0.000 0.260 174 G C -0.115 174.510 174.900 -0.458 0.000 0.977 174 G CA 0.922 45.844 45.100 -0.297 0.000 0.641 174 G HN 0.771 nan 8.290 nan 0.000 0.533 175 K N -1.053 118.845 120.400 -0.837 0.000 2.532 175 K HA 0.623 4.956 4.320 0.022 0.000 0.265 175 K C -1.022 175.206 176.600 -0.619 0.000 0.948 175 K CA -1.335 54.635 56.287 -0.528 0.000 0.842 175 K CB 1.438 33.803 32.500 -0.225 0.000 1.392 175 K HN -0.010 nan 8.250 nan 0.000 0.436 176 Y N 1.087 121.341 120.300 -0.076 0.000 2.465 176 Y HA 0.035 4.598 4.550 0.022 0.000 0.331 176 Y C 0.367 176.240 175.900 -0.046 0.000 1.102 176 Y CA 0.170 58.283 58.100 0.022 0.000 1.358 176 Y CB 0.619 39.082 38.460 0.005 0.000 1.213 176 Y HN 0.593 nan 8.280 nan 0.000 0.525 177 D N 4.373 124.884 120.400 0.184 0.000 2.393 177 D HA 0.079 4.732 4.640 0.022 0.000 0.232 177 D C 0.961 177.403 176.300 0.236 0.000 1.192 177 D CA -0.076 54.008 54.000 0.140 0.000 0.882 177 D CB 0.531 41.403 40.800 0.120 0.000 1.038 177 D HN 0.371 nan 8.370 nan 0.000 0.499 178 I N 3.183 123.817 120.570 0.107 0.000 2.315 178 I HA -0.238 3.945 4.170 0.022 0.000 0.251 178 I C 1.931 178.207 176.117 0.265 0.000 1.125 178 I CA 1.179 62.536 61.300 0.095 0.000 1.392 178 I CB -0.570 37.389 38.000 -0.068 0.000 1.065 178 I HN 0.353 nan 8.210 nan 0.000 0.424 179 K N 0.446 120.967 120.400 0.201 0.000 2.417 179 K HA 0.060 4.393 4.320 0.022 0.000 0.196 179 K C 0.087 176.802 176.600 0.192 0.000 1.023 179 K CA 0.134 56.539 56.287 0.196 0.000 1.122 179 K CB 0.120 32.691 32.500 0.119 0.000 0.850 179 K HN 0.181 nan 8.250 nan 0.000 0.521 180 D N 1.133 121.676 120.400 0.239 0.000 2.438 180 D HA 0.161 4.814 4.640 0.022 0.000 0.257 180 D C -1.178 175.326 176.300 0.340 0.000 1.148 180 D CA -0.449 53.707 54.000 0.260 0.000 0.902 180 D CB 0.710 41.653 40.800 0.237 0.000 1.062 180 D HN -0.291 nan 8.370 nan 0.000 0.518 181 V N 1.870 121.902 119.914 0.195 0.000 2.555 181 V HA 0.698 4.831 4.120 0.022 0.000 0.302 181 V C 1.166 177.081 176.094 -0.299 0.000 1.038 181 V CA -0.845 61.449 62.300 -0.009 0.000 0.887 181 V CB 2.069 33.918 31.823 0.044 0.000 0.991 181 V HN 0.558 nan 8.190 nan 0.000 0.434 182 G N 1.479 109.816 108.800 -0.772 0.000 4.044 182 G HA2 0.289 4.262 3.960 0.022 0.000 0.297 182 G HA3 0.289 4.262 3.960 0.022 0.000 0.297 182 G C 0.716 175.360 174.900 -0.427 0.000 1.101 182 G CA 0.542 44.924 45.100 -1.196 0.000 0.884 182 G HN 0.829 nan 8.290 nan 0.000 0.538 183 V N -3.086 116.749 119.914 -0.132 0.000 3.541 183 V HA 0.247 4.380 4.120 0.022 0.000 0.267 183 V C 0.812 176.904 176.094 -0.002 0.000 1.213 183 V CA 1.258 63.587 62.300 0.047 0.000 1.149 183 V CB 0.521 32.434 31.823 0.150 0.000 0.822 183 V HN 0.146 nan 8.190 nan 0.000 0.462 184 D N 1.115 121.488 120.400 -0.045 0.000 2.673 184 D HA 0.161 4.814 4.640 0.022 0.000 0.278 184 D C 0.368 176.653 176.300 -0.025 0.000 1.393 184 D CA -0.245 53.741 54.000 -0.023 0.000 0.805 184 D CB -0.005 40.789 40.800 -0.010 0.000 1.110 184 D HN 0.711 nan 8.370 nan 0.000 0.476 185 N N -0.461 118.212 118.700 -0.044 0.000 2.405 185 N HA 0.332 5.085 4.740 0.022 0.000 0.269 185 N C 1.343 176.852 175.510 -0.001 0.000 1.249 185 N CA 0.016 53.058 53.050 -0.013 0.000 0.974 185 N CB 0.289 38.778 38.487 0.004 0.000 1.204 185 N HN -0.128 nan 8.380 nan 0.000 0.565 186 A N -0.553 122.276 122.820 0.015 0.000 1.933 186 A HA 0.019 4.352 4.320 0.022 0.000 0.218 186 A C 2.016 179.611 177.584 0.019 0.000 1.175 186 A CA 1.904 53.951 52.037 0.017 0.000 0.628 186 A CB -1.672 17.339 19.000 0.018 0.000 0.814 186 A HN 0.808 nan 8.150 nan 0.000 0.444 187 G N -0.595 108.215 108.800 0.016 0.000 2.422 187 G HA2 0.020 3.993 3.960 0.022 0.000 0.218 187 G HA3 0.020 3.993 3.960 0.022 0.000 0.218 187 G C 1.717 176.610 174.900 -0.012 0.000 1.146 187 G CA 1.397 46.505 45.100 0.014 0.000 0.769 187 G HN 0.776 nan 8.290 nan 0.000 0.547 188 A N 0.968 123.759 122.820 -0.050 0.000 1.873 188 A HA 0.019 4.352 4.320 0.022 0.000 0.215 188 A C 2.309 179.863 177.584 -0.051 0.000 1.186 188 A CA 1.946 53.927 52.037 -0.093 0.000 0.616 188 A CB -0.346 18.605 19.000 -0.083 0.000 0.823 188 A HN 0.375 nan 8.150 nan 0.000 0.442 189 K N -0.127 120.266 120.400 -0.012 0.000 2.057 189 K HA -0.058 4.275 4.320 0.022 0.000 0.207 189 K C 2.298 178.919 176.600 0.036 0.000 1.049 189 K CA 1.176 57.469 56.287 0.009 0.000 0.931 189 K CB -0.361 32.150 32.500 0.018 0.000 0.714 189 K HN 0.430 nan 8.250 nan 0.000 0.440 190 A N 1.322 124.190 122.820 0.080 0.000 1.902 190 A HA -0.114 4.219 4.320 0.022 0.000 0.217 190 A C 2.440 180.134 177.584 0.182 0.000 1.181 190 A CA 2.009 54.164 52.037 0.198 0.000 0.623 190 A CB -1.314 17.832 19.000 0.244 0.000 0.818 190 A HN 0.435 nan 8.150 nan 0.000 0.443 191 G N -0.349 108.457 108.800 0.009 0.000 2.433 191 G HA2 -0.147 3.826 3.960 0.022 0.000 0.216 191 G HA3 -0.147 3.826 3.960 0.022 0.000 0.216 191 G C 1.476 176.186 174.900 -0.317 0.000 1.186 191 G CA 1.206 46.057 45.100 -0.415 0.000 0.779 191 G HN 0.450 nan 8.290 nan 0.000 0.543 192 L N 0.956 122.088 121.223 -0.151 0.000 2.093 192 L HA 0.037 4.390 4.340 0.022 0.000 0.208 192 L C 2.931 179.773 176.870 -0.047 0.000 1.085 192 L CA 2.266 57.055 54.840 -0.085 0.000 0.755 192 L CB -0.913 41.127 42.059 -0.032 0.000 0.904 192 L HN 0.187 nan 8.230 nan 0.000 0.435 193 T N -0.801 113.747 114.554 -0.009 0.000 2.720 193 T HA -0.236 4.127 4.350 0.022 0.000 0.268 193 T C 1.652 176.366 174.700 0.024 0.000 1.037 193 T CA 1.858 63.973 62.100 0.025 0.000 1.144 193 T CB -0.515 68.395 68.868 0.070 0.000 0.864 193 T HN 0.361 nan 8.240 nan 0.000 0.444 194 F N 1.257 121.131 119.950 -0.127 0.000 2.134 194 F HA -0.021 4.519 4.527 0.021 0.000 0.299 194 F C 1.956 177.677 175.800 -0.132 0.000 1.097 194 F CA 0.780 58.696 58.000 -0.141 0.000 1.264 194 F CB -0.348 38.421 39.000 -0.385 0.000 1.001 194 F HN 0.051 nan 8.300 nan 0.000 0.479 195 L N -0.412 120.763 121.223 -0.080 0.000 2.027 195 L HA -0.130 4.223 4.340 0.022 0.000 0.206 195 L C 2.204 179.028 176.870 -0.077 0.000 1.074 195 L CA 1.491 56.294 54.840 -0.063 0.000 0.745 195 L CB -0.812 41.228 42.059 -0.032 0.000 0.898 195 L HN 0.004 nan 8.230 nan 0.000 0.433 196 V N 0.130 120.004 119.914 -0.067 0.000 2.324 196 V HA -0.329 3.804 4.120 0.022 0.000 0.250 196 V C 2.253 178.296 176.094 -0.086 0.000 1.060 196 V CA 2.086 64.352 62.300 -0.057 0.000 1.042 196 V CB -0.856 30.946 31.823 -0.034 0.000 0.650 196 V HN 0.497 nan 8.190 nan 0.000 0.450 197 D N -0.171 120.149 120.400 -0.133 0.000 2.144 197 D HA -0.101 4.552 4.640 0.022 0.000 0.200 197 D C 2.168 178.372 176.300 -0.160 0.000 0.978 197 D CA 0.981 54.889 54.000 -0.153 0.000 0.833 197 D CB -0.265 40.418 40.800 -0.195 0.000 0.961 197 D HN 0.334 nan 8.370 nan 0.000 0.470 198 L N 0.387 121.485 121.223 -0.208 0.000 2.013 198 L HA -0.208 4.145 4.340 0.022 0.000 0.212 198 L C 2.441 179.292 176.870 -0.032 0.000 1.073 198 L CA 0.962 55.769 54.840 -0.055 0.000 0.753 198 L CB -0.338 41.715 42.059 -0.010 0.000 0.890 198 L HN 0.062 nan 8.230 nan 0.000 0.432 199 I N -0.608 119.927 120.570 -0.057 0.000 2.163 199 I HA -0.280 3.903 4.170 0.022 0.000 0.240 199 I C 2.547 178.612 176.117 -0.086 0.000 1.081 199 I CA 1.258 62.520 61.300 -0.063 0.000 1.353 199 I CB -0.357 37.612 38.000 -0.052 0.000 1.054 199 I HN 0.148 nan 8.210 nan 0.000 0.407 200 K N 0.721 121.071 120.400 -0.083 0.000 2.089 200 K HA -0.187 4.146 4.320 0.022 0.000 0.210 200 K C 1.257 177.787 176.600 -0.117 0.000 1.048 200 K CA 1.444 57.682 56.287 -0.082 0.000 0.926 200 K CB -0.328 32.133 32.500 -0.065 0.000 0.714 200 K HN 0.313 nan 8.250 nan 0.000 0.448 201 N N 0.924 119.523 118.700 -0.169 0.000 2.370 201 N HA 0.011 4.764 4.740 0.022 0.000 0.198 201 N C -0.608 174.598 175.510 -0.507 0.000 1.156 201 N CA 0.326 53.201 53.050 -0.292 0.000 0.839 201 N CB 0.481 38.811 38.487 -0.262 0.000 0.989 201 N HN 0.129 nan 8.380 nan 0.000 0.468 202 K N -0.315 119.899 120.400 -0.311 0.000 3.129 202 K HA -0.186 4.147 4.320 0.022 0.000 0.273 202 K C -0.025 176.419 176.600 -0.259 0.000 1.123 202 K CA 0.492 56.637 56.287 -0.237 0.000 0.800 202 K CB -1.347 31.049 32.500 -0.173 0.000 1.238 202 K HN 0.417 nan 8.250 nan 0.000 0.492 203 H N -0.986 118.079 119.070 -0.009 0.000 2.547 203 H HA 0.248 4.817 4.556 0.021 0.000 0.272 203 H C 0.864 176.205 175.328 0.021 0.000 0.971 203 H CA 0.689 56.745 56.048 0.014 0.000 1.245 203 H CB 0.327 30.104 29.762 0.025 0.000 1.440 203 H HN 0.258 nan 8.280 nan 0.000 0.540 204 M N 0.012 119.659 119.600 0.078 0.000 2.631 204 M HA 0.250 4.742 4.480 0.022 0.000 0.288 204 M C -0.563 175.721 176.300 -0.026 0.000 1.260 204 M CA -0.766 54.548 55.300 0.023 0.000 0.842 204 M CB 2.910 35.514 32.600 0.007 0.000 1.743 204 M HN -0.149 nan 8.290 nan 0.000 0.461 205 N N 0.442 119.115 118.700 -0.045 0.000 2.408 205 N HA 0.452 5.205 4.740 0.022 0.000 0.280 205 N C 0.222 175.692 175.510 -0.066 0.000 1.002 205 N CA 0.071 53.092 53.050 -0.048 0.000 0.907 205 N CB 2.062 40.527 38.487 -0.036 0.000 1.161 205 N HN 0.836 nan 8.380 nan 0.000 0.488 206 A N 2.911 125.699 122.820 -0.053 0.000 2.032 206 A HA -0.216 4.117 4.320 0.022 0.000 0.221 206 A C 1.025 178.582 177.584 -0.044 0.000 1.165 206 A CA 1.995 54.002 52.037 -0.049 0.000 0.645 206 A CB -0.313 18.669 19.000 -0.031 0.000 0.807 206 A HN 0.818 nan 8.150 nan 0.000 0.453 207 D N -2.035 118.342 120.400 -0.038 0.000 2.340 207 D HA 0.095 4.748 4.640 0.022 0.000 0.217 207 D C 0.157 176.435 176.300 -0.037 0.000 1.081 207 D CA 0.215 54.198 54.000 -0.028 0.000 0.842 207 D CB -0.931 39.860 40.800 -0.014 0.000 0.934 207 D HN 0.082 nan 8.370 nan 0.000 0.511 208 T N 1.928 116.444 114.554 -0.064 0.000 2.908 208 T HA 0.245 4.608 4.350 0.022 0.000 0.301 208 T C -0.058 174.591 174.700 -0.085 0.000 1.019 208 T CA 0.243 62.295 62.100 -0.079 0.000 1.152 208 T CB 0.569 69.365 68.868 -0.120 0.000 0.966 208 T HN 0.411 nan 8.240 nan 0.000 0.540 209 D N 1.371 121.739 120.400 -0.053 0.000 2.712 209 D HA 0.173 4.826 4.640 0.022 0.000 0.252 209 D C 0.974 177.254 176.300 -0.033 0.000 1.123 209 D CA -0.924 53.060 54.000 -0.027 0.000 1.109 209 D CB 0.005 40.821 40.800 0.027 0.000 1.313 209 D HN 0.334 nan 8.370 nan 0.000 0.629 210 Y N 0.499 120.747 120.300 -0.087 0.000 2.114 210 Y HA -0.182 4.379 4.550 0.018 0.000 0.284 210 Y C 2.421 178.316 175.900 -0.009 0.000 1.143 210 Y CA 2.622 60.675 58.100 -0.078 0.000 1.135 210 Y CB -0.324 38.123 38.460 -0.022 0.000 0.980 210 Y HN 0.311 nan 8.280 nan 0.000 0.499 211 S N 0.222 116.048 115.700 0.209 0.000 2.383 211 S HA -0.157 4.326 4.470 0.022 0.000 0.227 211 S C 2.021 176.649 174.600 0.047 0.000 1.026 211 S CA 1.573 59.864 58.200 0.152 0.000 0.981 211 S CB -0.437 62.847 63.200 0.140 0.000 0.818 211 S HN 0.447 nan 8.310 nan 0.000 0.472 212 I N 1.694 122.275 120.570 0.019 0.000 2.202 212 I HA -0.174 4.009 4.170 0.022 0.000 0.242 212 I C 2.705 178.812 176.117 -0.016 0.000 1.091 212 I CA 1.091 62.392 61.300 0.001 0.000 1.368 212 I CB -0.469 37.527 38.000 -0.007 0.000 1.058 212 I HN 0.259 nan 8.210 nan 0.000 0.410 213 A N 0.242 123.025 122.820 -0.061 0.000 1.902 213 A HA -0.284 4.049 4.320 0.022 0.000 0.217 213 A C 2.302 179.864 177.584 -0.036 0.000 1.181 213 A CA 2.088 54.089 52.037 -0.060 0.000 0.623 213 A CB -0.703 18.219 19.000 -0.131 0.000 0.818 213 A HN 0.512 nan 8.150 nan 0.000 0.443 214 E N -0.143 119.988 120.200 -0.115 0.000 2.031 214 E HA -0.131 4.232 4.350 0.022 0.000 0.193 214 E C 2.171 178.800 176.600 0.048 0.000 0.994 214 E CA 1.198 57.563 56.400 -0.058 0.000 0.800 214 E CB -0.317 29.325 29.700 -0.096 0.000 0.752 214 E HN 0.506 nan 8.360 nan 0.000 0.447 215 A N 1.316 124.158 122.820 0.036 0.000 1.883 215 A HA -0.176 4.157 4.320 0.022 0.000 0.217 215 A C 2.455 180.059 177.584 0.033 0.000 1.186 215 A CA 2.209 54.269 52.037 0.038 0.000 0.624 215 A CB -1.052 17.967 19.000 0.032 0.000 0.822 215 A HN 0.456 nan 8.150 nan 0.000 0.444 216 A N -1.353 121.492 122.820 0.041 0.000 1.883 216 A HA -0.089 4.244 4.320 0.022 0.000 0.217 216 A C 2.098 179.712 177.584 0.051 0.000 1.186 216 A CA 1.771 53.834 52.037 0.042 0.000 0.624 216 A CB -0.750 18.284 19.000 0.056 0.000 0.822 216 A HN 0.682 nan 8.150 nan 0.000 0.444 217 F N 1.371 121.307 119.950 -0.023 0.000 2.113 217 F HA -0.144 4.393 4.527 0.017 0.000 0.297 217 F C 1.731 177.513 175.800 -0.031 0.000 1.103 217 F CA 1.982 59.968 58.000 -0.023 0.000 1.248 217 F CB -0.237 38.742 39.000 -0.035 0.000 0.999 217 F HN 0.219 nan 8.300 nan 0.000 0.475 218 N N 0.369 119.074 118.700 0.009 0.000 2.512 218 N HA -0.078 4.674 4.740 0.022 0.000 0.183 218 N C 1.072 176.516 175.510 -0.110 0.000 1.073 218 N CA 0.865 53.879 53.050 -0.059 0.000 0.911 218 N CB -0.258 38.251 38.487 0.038 0.000 0.964 218 N HN 0.399 nan 8.380 nan 0.000 0.447 219 K N -0.693 119.645 120.400 -0.104 0.000 2.358 219 K HA 0.217 4.550 4.320 0.022 0.000 0.197 219 K C 0.530 177.059 176.600 -0.119 0.000 1.025 219 K CA 0.206 56.443 56.287 -0.085 0.000 1.104 219 K CB 0.684 33.161 32.500 -0.040 0.000 0.855 219 K HN 0.108 nan 8.250 nan 0.000 0.531 220 G N 2.199 110.874 108.800 -0.209 0.000 2.147 220 G HA2 -0.284 3.689 3.960 0.022 0.000 0.244 220 G HA3 -0.284 3.689 3.960 0.022 0.000 0.244 220 G C 0.389 175.212 174.900 -0.128 0.000 1.005 220 G CA 0.431 45.402 45.100 -0.215 0.000 0.713 220 G HN 0.447 nan 8.290 nan 0.000 0.515 221 E N -1.055 119.090 120.200 -0.090 0.000 2.340 221 E HA 0.158 4.521 4.350 0.022 0.000 0.194 221 E C 1.057 177.660 176.600 0.005 0.000 0.996 221 E CA 0.924 57.307 56.400 -0.029 0.000 0.869 221 E CB 0.541 30.235 29.700 -0.010 0.000 0.835 221 E HN 0.317 nan 8.360 nan 0.000 0.493 222 T N -1.214 113.354 114.554 0.024 0.000 2.876 222 T HA 0.483 4.846 4.350 0.022 0.000 0.289 222 T C 0.269 175.066 174.700 0.163 0.000 1.014 222 T CA -0.275 61.890 62.100 0.109 0.000 0.986 222 T CB 1.681 70.647 68.868 0.164 0.000 1.021 222 T HN 0.000 nan 8.240 nan 0.000 0.458 223 A N 4.387 127.314 122.820 0.179 0.000 2.072 223 A HA 0.443 4.776 4.320 0.022 0.000 0.216 223 A C 0.741 178.574 177.584 0.415 0.000 1.156 223 A CA 0.668 52.836 52.037 0.218 0.000 0.701 223 A CB -0.167 18.919 19.000 0.144 0.000 0.816 223 A HN 0.739 nan 8.150 nan 0.000 0.458 224 M N -1.784 118.039 119.600 0.370 0.000 2.484 224 M HA 0.435 4.928 4.480 0.022 0.000 0.289 224 M C -0.654 175.693 176.300 0.079 0.000 1.206 224 M CA -0.195 55.238 55.300 0.223 0.000 0.892 224 M CB 2.566 35.218 32.600 0.087 0.000 1.712 224 M HN 0.061 nan 8.290 nan 0.000 0.462 225 T N 1.370 115.786 114.554 -0.230 0.000 2.838 225 T HA 0.825 5.188 4.350 0.022 0.000 0.292 225 T C -1.821 172.788 174.700 -0.152 0.000 1.113 225 T CA -0.542 61.450 62.100 -0.179 0.000 1.008 225 T CB 1.440 70.106 68.868 -0.338 0.000 1.259 225 T HN 0.578 nan 8.240 nan 0.000 0.520 226 I N 3.368 123.916 120.570 -0.037 0.000 2.447 226 I HA 0.541 4.724 4.170 0.022 0.000 0.287 226 I C -0.328 175.880 176.117 0.152 0.000 1.023 226 I CA -0.701 60.582 61.300 -0.028 0.000 1.083 226 I CB 1.689 39.572 38.000 -0.196 0.000 1.245 226 I HN 0.479 nan 8.210 nan 0.000 0.434 227 N N 2.904 121.655 118.700 0.086 0.000 3.116 227 N HA 0.535 5.288 4.740 0.022 0.000 0.244 227 N C -0.869 174.523 175.510 -0.197 0.000 1.485 227 N CA -0.351 52.775 53.050 0.126 0.000 0.884 227 N CB 2.421 40.914 38.487 0.010 0.000 1.415 227 N HN 0.638 nan 8.380 nan 0.000 0.524 228 G N -0.011 108.331 108.800 -0.764 0.000 2.613 228 G HA2 0.464 4.437 3.960 0.022 0.000 0.303 228 G HA3 0.464 4.437 3.960 0.022 0.000 0.303 228 G C -1.928 171.954 174.900 -1.696 0.000 1.312 228 G CA -1.013 43.247 45.100 -1.400 0.000 1.036 228 G HN 0.340 nan 8.290 nan 0.000 0.513 229 P HA -0.076 nan 4.420 nan 0.000 0.220 229 P C 1.387 177.863 177.300 -1.372 0.000 1.148 229 P CA 1.405 63.284 63.100 -2.035 0.000 0.803 229 P CB -0.012 30.896 31.700 -1.320 0.000 0.782 230 W N 0.225 121.225 121.300 -0.499 0.000 2.364 230 W HA -0.053 4.614 4.660 0.013 0.000 0.281 230 W C 1.839 178.261 176.519 -0.161 0.000 1.219 230 W CA 1.047 58.233 57.345 -0.265 0.000 1.220 230 W CB -1.987 27.376 29.460 -0.162 0.000 1.127 230 W HN -0.133 nan 8.180 nan 0.000 0.556 231 A N 0.045 122.604 122.820 -0.435 0.000 2.167 231 A HA 0.013 4.346 4.320 0.022 0.000 0.214 231 A C 1.576 179.156 177.584 -0.007 0.000 1.151 231 A CA 0.902 52.898 52.037 -0.070 0.000 0.735 231 A CB -1.166 17.767 19.000 -0.112 0.000 0.802 231 A HN 0.430 nan 8.150 nan 0.000 0.467 232 W N 1.177 122.412 121.300 -0.109 0.000 2.363 232 W HA -0.146 4.520 4.660 0.010 0.000 0.296 232 W C 2.629 179.116 176.519 -0.054 0.000 1.212 232 W CA 1.205 58.486 57.345 -0.107 0.000 1.260 232 W CB -1.528 27.954 29.460 0.038 0.000 1.131 232 W HN 0.537 nan 8.180 nan 0.000 0.530 233 S N 0.379 116.199 115.700 0.200 0.000 2.402 233 S HA -0.165 4.318 4.470 0.022 0.000 0.229 233 S C 1.585 176.240 174.600 0.091 0.000 1.021 233 S CA 1.257 59.544 58.200 0.145 0.000 0.974 233 S CB -0.729 62.538 63.200 0.110 0.000 0.800 233 S HN 0.129 nan 8.310 nan 0.000 0.484 234 N N 2.208 120.954 118.700 0.077 0.000 2.223 234 N HA 0.076 4.829 4.740 0.022 0.000 0.185 234 N C 1.611 177.139 175.510 0.030 0.000 1.016 234 N CA 1.380 54.466 53.050 0.061 0.000 0.863 234 N CB -0.556 37.981 38.487 0.084 0.000 0.983 234 N HN 0.563 nan 8.380 nan 0.000 0.429 235 I N 0.585 121.138 120.570 -0.028 0.000 2.286 235 I HA -0.177 4.006 4.170 0.022 0.000 0.245 235 I C 1.498 177.592 176.117 -0.039 0.000 1.104 235 I CA 0.871 62.091 61.300 -0.133 0.000 1.397 235 I CB -0.287 37.401 38.000 -0.519 0.000 1.072 235 I HN -0.083 nan 8.210 nan 0.000 0.417 236 D N 1.020 121.456 120.400 0.061 0.000 2.116 236 D HA -0.218 4.435 4.640 0.022 0.000 0.193 236 D C 2.380 178.738 176.300 0.097 0.000 0.998 236 D CA 2.394 56.494 54.000 0.166 0.000 0.836 236 D CB -0.473 40.432 40.800 0.175 0.000 0.951 236 D HN 0.414 nan 8.370 nan 0.000 0.449 237 T N -1.547 113.046 114.554 0.066 0.000 3.023 237 T HA -0.081 4.282 4.350 0.022 0.000 0.266 237 T C 1.904 176.624 174.700 0.033 0.000 1.093 237 T CA 1.461 63.589 62.100 0.048 0.000 1.129 237 T CB -0.271 68.622 68.868 0.041 0.000 0.899 237 T HN 0.096 nan 8.240 nan 0.000 0.491 238 S N 1.340 117.056 115.700 0.025 0.000 2.515 238 S HA 0.003 4.486 4.470 0.022 0.000 0.231 238 S C 0.985 175.586 174.600 0.002 0.000 0.987 238 S CA 0.401 58.604 58.200 0.005 0.000 0.936 238 S CB -0.593 62.599 63.200 -0.014 0.000 0.766 238 S HN 0.503 nan 8.310 nan 0.000 0.528 239 K N 0.073 120.489 120.400 0.027 0.000 3.020 239 K HA -0.115 4.218 4.320 0.022 0.000 0.266 239 K C -0.265 176.338 176.600 0.005 0.000 1.067 239 K CA 0.590 56.893 56.287 0.027 0.000 0.780 239 K CB -3.015 29.492 32.500 0.011 0.000 1.220 239 K HN 0.472 nan 8.250 nan 0.000 0.483 240 V N 1.733 121.643 119.914 -0.007 0.000 2.637 240 V HA 0.024 4.157 4.120 0.022 0.000 0.296 240 V C 1.053 177.188 176.094 0.069 0.000 1.046 240 V CA -0.486 61.784 62.300 -0.050 0.000 1.066 240 V CB 1.190 32.891 31.823 -0.204 0.000 0.968 240 V HN 0.273 nan 8.190 nan 0.000 0.483 241 N N 4.838 123.548 118.700 0.016 0.000 2.448 241 N HA 0.169 4.922 4.740 0.022 0.000 0.250 241 N C -0.840 174.676 175.510 0.010 0.000 1.136 241 N CA -0.244 52.809 53.050 0.005 0.000 0.953 241 N CB -0.041 38.420 38.487 -0.043 0.000 1.251 241 N HN 0.568 nan 8.380 nan 0.000 0.502 242 Y N 0.724 120.941 120.300 -0.138 0.000 2.487 242 Y HA 0.878 5.438 4.550 0.016 0.000 0.337 242 Y C 0.398 176.055 175.900 -0.405 0.000 1.076 242 Y CA -1.534 56.445 58.100 -0.202 0.000 1.115 242 Y CB 0.756 39.227 38.460 0.018 0.000 1.235 242 Y HN 0.277 nan 8.280 nan 0.000 0.468 243 G N 0.661 109.013 108.800 -0.746 0.000 2.511 243 G HA2 0.626 4.599 3.960 0.022 0.000 0.318 243 G HA3 0.626 4.599 3.960 0.022 0.000 0.318 243 G C -1.984 172.698 174.900 -0.363 0.000 1.210 243 G CA -1.190 43.459 45.100 -0.751 0.000 0.969 243 G HN 0.691 nan 8.290 nan 0.000 0.484 244 V N -0.053 119.771 119.914 -0.149 0.000 2.577 244 V HA 0.788 4.921 4.120 0.022 0.000 0.303 244 V C 0.108 176.243 176.094 0.068 0.000 1.042 244 V CA -0.429 61.860 62.300 -0.019 0.000 0.872 244 V CB 1.459 33.161 31.823 -0.203 0.000 0.998 244 V HN 1.022 nan 8.190 nan 0.000 0.423 245 T N 2.328 116.951 114.554 0.115 0.000 2.671 245 T HA 0.479 4.841 4.350 0.022 0.000 0.300 245 T C -1.019 173.684 174.700 0.005 0.000 1.238 245 T CA -0.257 61.877 62.100 0.056 0.000 1.020 245 T CB 1.893 70.793 68.868 0.054 0.000 1.503 245 T HN 0.574 nan 8.240 nan 0.000 0.497 246 V N 3.181 123.079 119.914 -0.028 0.000 2.673 246 V HA 0.320 4.453 4.120 0.022 0.000 0.303 246 V C 0.337 176.388 176.094 -0.071 0.000 1.046 246 V CA 0.060 62.337 62.300 -0.039 0.000 1.126 246 V CB -0.288 31.510 31.823 -0.041 0.000 0.934 246 V HN 0.714 nan 8.190 nan 0.000 0.487 247 L N 8.354 129.541 121.223 -0.059 0.000 2.499 247 L HA 0.206 4.559 4.340 0.022 0.000 0.281 247 L C -1.904 174.883 176.870 -0.138 0.000 1.234 247 L CA -1.168 53.610 54.840 -0.103 0.000 0.839 247 L CB -0.167 41.877 42.059 -0.025 0.000 1.104 247 L HN 0.555 nan 8.230 nan 0.000 0.500 248 P HA 0.066 nan 4.420 nan 0.000 0.269 248 P C -0.532 176.753 177.300 -0.026 0.000 1.215 248 P CA -0.447 62.469 63.100 -0.306 0.000 0.780 248 P CB 0.413 31.672 31.700 -0.734 0.000 0.898 249 T N -0.786 113.797 114.554 0.048 0.000 2.882 249 T HA 0.509 4.872 4.350 0.022 0.000 0.287 249 T C -0.695 174.204 174.700 0.332 0.000 1.014 249 T CA -0.308 61.880 62.100 0.148 0.000 1.049 249 T CB 0.200 69.093 68.868 0.042 0.000 1.001 249 T HN 0.216 nan 8.240 nan 0.000 0.525 250 F N 1.368 121.356 119.950 0.063 0.000 2.539 250 F HA 0.484 5.024 4.527 0.022 0.000 0.318 250 F C 0.391 176.126 175.800 -0.109 0.000 1.135 250 F CA -1.398 56.553 58.000 -0.082 0.000 0.915 250 F CB 1.365 40.199 39.000 -0.277 0.000 1.176 250 F HN 0.890 nan 8.300 nan 0.000 0.440 251 K N 4.523 124.490 120.400 -0.722 0.000 3.077 251 K HA -0.203 4.130 4.320 0.022 0.000 0.264 251 K C 0.905 177.344 176.600 -0.269 0.000 1.008 251 K CA 0.864 56.800 56.287 -0.584 0.000 0.740 251 K CB -1.686 30.348 32.500 -0.777 0.000 1.273 251 K HN 1.443 nan 8.250 nan 0.000 0.477 252 G N -0.243 108.458 108.800 -0.166 0.000 2.189 252 G HA2 -0.360 3.613 3.960 0.022 0.000 0.267 252 G HA3 -0.360 3.613 3.960 0.022 0.000 0.267 252 G C -0.059 174.803 174.900 -0.064 0.000 0.975 252 G CA 1.026 46.070 45.100 -0.093 0.000 0.644 252 G HN 0.479 nan 8.290 nan 0.000 0.537 253 Q N 0.216 119.981 119.800 -0.059 0.000 2.306 253 Q HA 0.538 4.890 4.340 0.022 0.000 0.265 253 Q C -2.557 173.452 176.000 0.015 0.000 1.022 253 Q CA -2.236 53.550 55.803 -0.028 0.000 0.853 253 Q CB 2.082 30.797 28.738 -0.038 0.000 1.327 253 Q HN 0.116 nan 8.270 nan 0.000 0.449 254 P HA -0.026 nan 4.420 nan 0.000 0.266 254 P C -0.815 176.514 177.300 0.048 0.000 1.195 254 P CA 0.149 63.265 63.100 0.027 0.000 0.768 254 P CB 0.649 32.353 31.700 0.008 0.000 0.838 255 S N 2.676 118.429 115.700 0.090 0.000 2.558 255 S HA 0.050 4.533 4.470 0.022 0.000 0.288 255 S C 0.380 174.994 174.600 0.023 0.000 1.318 255 S CA 0.005 58.256 58.200 0.084 0.000 1.056 255 S CB -0.105 63.203 63.200 0.180 0.000 0.853 255 S HN 0.287 nan 8.310 nan 0.000 0.505 256 K N 3.565 123.947 120.400 -0.029 0.000 2.562 256 K HA 0.266 4.599 4.320 0.022 0.000 0.206 256 K C -2.787 173.828 176.600 0.026 0.000 1.033 256 K CA -1.751 54.525 56.287 -0.019 0.000 1.029 256 K CB 1.021 33.484 32.500 -0.062 0.000 1.393 256 K HN 0.396 nan 8.250 nan 0.000 0.539 257 P HA 0.049 nan 4.420 nan 0.000 0.271 257 P C -0.431 177.052 177.300 0.306 0.000 1.216 257 P CA -0.335 62.851 63.100 0.144 0.000 0.776 257 P CB 0.478 32.214 31.700 0.060 0.000 0.881 258 F N 2.133 122.307 119.950 0.372 0.000 2.504 258 F HA 0.075 4.614 4.527 0.021 0.000 0.369 258 F C 0.543 176.540 175.800 0.329 0.000 1.082 258 F CA -0.468 57.752 58.000 0.366 0.000 1.216 258 F CB 0.327 39.565 39.000 0.397 0.000 1.108 258 F HN -0.007 nan 8.300 nan 0.000 0.554 259 V N 4.603 124.863 119.914 0.576 0.000 2.432 259 V HA 0.551 4.684 4.120 0.022 0.000 0.275 259 V C 0.563 176.925 176.094 0.446 0.000 1.043 259 V CA -0.650 61.903 62.300 0.421 0.000 0.925 259 V CB 1.014 33.026 31.823 0.314 0.000 0.985 259 V HN 0.859 nan 8.190 nan 0.000 0.466 260 G N 3.323 112.364 108.800 0.400 0.000 2.388 260 G HA2 0.570 4.543 3.960 0.022 0.000 0.330 260 G HA3 0.570 4.543 3.960 0.022 0.000 0.330 260 G C -0.980 174.095 174.900 0.292 0.000 1.142 260 G CA -0.452 44.866 45.100 0.363 0.000 0.908 260 G HN 0.539 nan 8.290 nan 0.000 0.473 261 V N 3.557 123.683 119.914 0.354 0.000 2.311 261 V HA 0.185 4.318 4.120 0.022 0.000 0.275 261 V C 0.265 176.408 176.094 0.082 0.000 1.022 261 V CA -0.763 61.586 62.300 0.082 0.000 0.830 261 V CB 0.953 32.667 31.823 -0.181 0.000 1.012 261 V HN 0.719 nan 8.190 nan 0.000 0.452 262 L N 5.999 127.249 121.223 0.045 0.000 2.559 262 L HA 0.271 4.624 4.340 0.022 0.000 0.274 262 L C 0.339 177.219 176.870 0.017 0.000 1.205 262 L CA 1.403 56.270 54.840 0.046 0.000 0.907 262 L CB 0.395 42.500 42.059 0.076 0.000 1.153 262 L HN 0.737 nan 8.230 nan 0.000 0.490 263 S N 3.296 118.977 115.700 -0.032 0.000 2.595 263 S HA 0.903 5.386 4.470 0.022 0.000 0.281 263 S C -0.904 173.498 174.600 -0.331 0.000 1.117 263 S CA -0.343 57.696 58.200 -0.268 0.000 0.873 263 S CB 1.860 64.685 63.200 -0.624 0.000 1.108 263 S HN 0.927 nan 8.310 nan 0.000 0.477 264 A N 1.146 123.710 122.820 -0.427 0.000 2.311 264 A HA 0.803 5.136 4.320 0.022 0.000 0.306 264 A C 0.125 177.615 177.584 -0.157 0.000 1.189 264 A CA -0.582 51.094 52.037 -0.603 0.000 0.791 264 A CB 0.637 19.053 19.000 -0.972 0.000 1.172 264 A HN 0.935 nan 8.150 nan 0.000 0.481 265 G N 1.045 109.904 108.800 0.097 0.000 2.417 265 G HA2 0.593 4.566 3.960 0.022 0.000 0.334 265 G HA3 0.593 4.566 3.960 0.022 0.000 0.334 265 G C -0.590 174.362 174.900 0.087 0.000 1.150 265 G CA -0.653 44.593 45.100 0.242 0.000 0.923 265 G HN 0.681 nan 8.290 nan 0.000 0.485 266 I N 1.613 122.252 120.570 0.115 0.000 2.336 266 I HA 0.125 4.308 4.170 0.022 0.000 0.292 266 I C 0.098 176.270 176.117 0.092 0.000 0.991 266 I CA -0.939 60.408 61.300 0.078 0.000 1.227 266 I CB 1.500 39.559 38.000 0.099 0.000 1.366 266 I HN 0.335 nan 8.210 nan 0.000 0.466 267 N N 4.519 123.266 118.700 0.078 0.000 2.411 267 N HA 0.005 4.758 4.740 0.022 0.000 0.261 267 N C 0.851 176.398 175.510 0.061 0.000 1.248 267 N CA 0.337 53.463 53.050 0.127 0.000 0.885 267 N CB 1.478 40.005 38.487 0.066 0.000 1.062 267 N HN 0.797 nan 8.380 nan 0.000 0.471 268 A N 4.029 126.883 122.820 0.057 0.000 2.019 268 A HA -0.063 4.270 4.320 0.022 0.000 0.219 268 A C 1.862 179.442 177.584 -0.006 0.000 1.164 268 A CA 1.743 53.797 52.037 0.028 0.000 0.644 268 A CB -0.485 18.531 19.000 0.027 0.000 0.805 268 A HN 0.755 nan 8.150 nan 0.000 0.449 269 A N -0.667 122.131 122.820 -0.036 0.000 2.208 269 A HA 0.297 4.630 4.320 0.022 0.000 0.209 269 A C 1.388 178.945 177.584 -0.045 0.000 1.161 269 A CA 0.705 52.710 52.037 -0.053 0.000 0.782 269 A CB -0.549 18.397 19.000 -0.090 0.000 0.816 269 A HN 0.432 nan 8.150 nan 0.000 0.477 270 S N 1.200 116.882 115.700 -0.031 0.000 2.537 270 S HA 0.239 4.722 4.470 0.022 0.000 0.286 270 S C -1.346 173.244 174.600 -0.017 0.000 1.299 270 S CA -0.869 57.314 58.200 -0.029 0.000 1.067 270 S CB 0.677 63.865 63.200 -0.020 0.000 0.864 270 S HN 0.325 nan 8.310 nan 0.000 0.494 271 P HA 0.159 nan 4.420 nan 0.000 0.255 271 P C -0.421 176.880 177.300 0.001 0.000 1.301 271 P CA 0.154 63.249 63.100 -0.010 0.000 0.817 271 P CB -0.043 31.649 31.700 -0.014 0.000 1.259 272 N N 0.207 118.908 118.700 0.002 0.000 2.497 272 N HA 0.126 4.879 4.740 0.022 0.000 0.284 272 N C 0.921 176.445 175.510 0.024 0.000 1.459 272 N CA -0.239 52.819 53.050 0.014 0.000 0.899 272 N CB 0.690 39.179 38.487 0.003 0.000 1.316 272 N HN 0.159 nan 8.380 nan 0.000 0.500 273 K N 0.666 121.083 120.400 0.028 0.000 2.057 273 K HA -0.027 4.306 4.320 0.022 0.000 0.206 273 K C 1.296 177.930 176.600 0.056 0.000 1.050 273 K CA 0.886 57.198 56.287 0.041 0.000 0.935 273 K CB 0.341 32.866 32.500 0.041 0.000 0.715 273 K HN 0.073 nan 8.250 nan 0.000 0.439 274 E N 1.083 121.317 120.200 0.057 0.000 2.072 274 E HA -0.130 4.233 4.350 0.022 0.000 0.191 274 E C 2.113 178.772 176.600 0.097 0.000 0.985 274 E CA 0.910 57.352 56.400 0.069 0.000 0.801 274 E CB -0.167 29.570 29.700 0.060 0.000 0.750 274 E HN 0.288 nan 8.360 nan 0.000 0.452 275 L N 0.426 121.714 121.223 0.109 0.000 2.046 275 L HA -0.147 4.206 4.340 0.022 0.000 0.208 275 L C 2.509 179.438 176.870 0.099 0.000 1.077 275 L CA 1.170 56.120 54.840 0.184 0.000 0.747 275 L CB -0.505 41.666 42.059 0.188 0.000 0.896 275 L HN 0.055 nan 8.230 nan 0.000 0.432 276 A N 0.098 122.937 122.820 0.032 0.000 1.930 276 A HA -0.238 4.095 4.320 0.022 0.000 0.217 276 A C 2.405 179.997 177.584 0.013 0.000 1.175 276 A CA 1.872 53.904 52.037 -0.008 0.000 0.627 276 A CB -0.398 18.602 19.000 -0.000 0.000 0.815 276 A HN 0.368 nan 8.150 nan 0.000 0.443 277 K N -0.070 120.352 120.400 0.038 0.000 2.057 277 K HA -0.178 4.155 4.320 0.022 0.000 0.206 277 K C 2.028 178.592 176.600 -0.059 0.000 1.050 277 K CA 1.581 57.869 56.287 0.001 0.000 0.935 277 K CB -0.202 32.342 32.500 0.073 0.000 0.715 277 K HN 0.591 nan 8.250 nan 0.000 0.439 278 E N -0.201 120.038 120.200 0.065 0.000 2.077 278 E HA -0.217 4.146 4.350 0.022 0.000 0.193 278 E C 1.881 178.606 176.600 0.208 0.000 0.989 278 E CA 1.120 57.627 56.400 0.178 0.000 0.800 278 E CB -0.239 29.667 29.700 0.343 0.000 0.746 278 E HN 0.378 nan 8.360 nan 0.000 0.452 279 F N 1.291 121.126 119.950 -0.192 0.000 2.069 279 F HA -0.208 4.329 4.527 0.017 0.000 0.298 279 F C 1.930 177.628 175.800 -0.170 0.000 1.113 279 F CA 1.615 59.315 58.000 -0.500 0.000 1.214 279 F CB -0.209 38.206 39.000 -0.975 0.000 0.978 279 F HN 0.010 nan 8.300 nan 0.000 0.474 280 L N -0.204 120.887 121.223 -0.221 0.000 2.056 280 L HA -0.158 4.195 4.340 0.022 0.000 0.207 280 L C 2.422 179.017 176.870 -0.459 0.000 1.078 280 L CA 1.623 56.230 54.840 -0.388 0.000 0.749 280 L CB -0.714 41.001 42.059 -0.573 0.000 0.901 280 L HN 0.180 nan 8.230 nan 0.000 0.433 281 E N -0.015 119.874 120.200 -0.519 0.000 2.076 281 E HA -0.114 4.249 4.350 0.022 0.000 0.190 281 E C 1.467 177.978 176.600 -0.149 0.000 0.979 281 E CA 1.092 57.154 56.400 -0.564 0.000 0.807 281 E CB -0.005 29.198 29.700 -0.829 0.000 0.761 281 E HN 0.596 nan 8.360 nan 0.000 0.454 282 N N -1.262 117.394 118.700 -0.072 0.000 2.282 282 N HA 0.037 4.790 4.740 0.022 0.000 0.185 282 N C 0.676 176.020 175.510 -0.277 0.000 1.099 282 N CA 0.175 53.188 53.050 -0.062 0.000 0.878 282 N CB 0.466 38.980 38.487 0.044 0.000 0.993 282 N HN 0.064 nan 8.380 nan 0.000 0.481 283 Y N -0.188 119.996 120.300 -0.193 0.000 2.678 283 Y HA 0.194 4.754 4.550 0.018 0.000 0.274 283 Y C 1.707 177.399 175.900 -0.346 0.000 1.114 283 Y CA -0.215 57.732 58.100 -0.255 0.000 1.274 283 Y CB -0.268 38.012 38.460 -0.301 0.000 1.438 283 Y HN -0.103 nan 8.280 nan 0.000 0.493 284 L N 0.215 121.201 121.223 -0.395 0.000 2.049 284 L HA 0.078 4.431 4.340 0.022 0.000 0.203 284 L C 0.818 177.634 176.870 -0.091 0.000 1.074 284 L CA 1.766 56.446 54.840 -0.266 0.000 0.749 284 L CB -0.614 41.291 42.059 -0.257 0.000 0.907 284 L HN 0.115 nan 8.230 nan 0.000 0.439 285 L N 1.371 122.569 121.223 -0.042 0.000 2.672 285 L HA 0.164 4.517 4.340 0.022 0.000 0.238 285 L C -0.030 176.868 176.870 0.047 0.000 1.392 285 L CA -0.094 54.783 54.840 0.062 0.000 1.238 285 L CB -1.347 40.851 42.059 0.231 0.000 1.548 285 L HN 0.396 nan 8.230 nan 0.000 0.423 286 T N -6.544 107.991 114.554 -0.032 0.000 2.916 286 T HA 0.299 4.662 4.350 0.022 0.000 0.292 286 T C 0.648 175.278 174.700 -0.116 0.000 1.064 286 T CA -0.882 61.178 62.100 -0.066 0.000 1.011 286 T CB 2.019 70.821 68.868 -0.110 0.000 1.152 286 T HN -0.048 nan 8.240 nan 0.000 0.510 287 D N 0.786 121.098 120.400 -0.148 0.000 2.116 287 D HA -0.109 4.544 4.640 0.022 0.000 0.193 287 D C 1.811 177.885 176.300 -0.376 0.000 0.998 287 D CA 1.760 55.578 54.000 -0.302 0.000 0.836 287 D CB -0.103 40.568 40.800 -0.216 0.000 0.951 287 D HN 0.783 nan 8.370 nan 0.000 0.449 288 E N 0.077 120.146 120.200 -0.219 0.000 2.072 288 E HA -0.018 4.345 4.350 0.022 0.000 0.191 288 E C 2.230 178.753 176.600 -0.128 0.000 0.985 288 E CA 1.170 57.472 56.400 -0.164 0.000 0.801 288 E CB -0.729 28.909 29.700 -0.104 0.000 0.750 288 E HN 0.305 nan 8.360 nan 0.000 0.452 289 G N 1.043 109.777 108.800 -0.110 0.000 2.421 289 G HA2 -0.209 3.764 3.960 0.022 0.000 0.216 289 G HA3 -0.209 3.764 3.960 0.022 0.000 0.216 289 G C 1.554 176.429 174.900 -0.041 0.000 1.171 289 G CA 0.664 45.726 45.100 -0.063 0.000 0.775 289 G HN 0.141 nan 8.290 nan 0.000 0.543 290 L N 0.067 121.254 121.223 -0.059 0.000 2.109 290 L HA 0.015 4.368 4.340 0.022 0.000 0.207 290 L C 2.731 179.630 176.870 0.049 0.000 1.086 290 L CA 1.297 56.163 54.840 0.043 0.000 0.760 290 L CB -0.376 41.783 42.059 0.167 0.000 0.910 290 L HN 0.360 nan 8.230 nan 0.000 0.437 291 E N 0.680 120.766 120.200 -0.190 0.000 2.077 291 E HA -0.252 4.111 4.350 0.022 0.000 0.193 291 E C 2.244 178.852 176.600 0.012 0.000 0.989 291 E CA 1.266 57.606 56.400 -0.101 0.000 0.800 291 E CB 0.008 29.560 29.700 -0.246 0.000 0.746 291 E HN 0.431 nan 8.360 nan 0.000 0.452 292 A N 0.462 123.274 122.820 -0.012 0.000 1.908 292 A HA -0.178 4.155 4.320 0.022 0.000 0.218 292 A C 2.399 180.002 177.584 0.031 0.000 1.181 292 A CA 1.747 53.794 52.037 0.017 0.000 0.627 292 A CB -0.713 18.301 19.000 0.023 0.000 0.818 292 A HN 0.245 nan 8.150 nan 0.000 0.445 293 V N 0.285 120.222 119.914 0.038 0.000 2.323 293 V HA -0.218 3.915 4.120 0.022 0.000 0.244 293 V C 2.364 178.485 176.094 0.044 0.000 1.041 293 V CA 2.202 64.519 62.300 0.029 0.000 1.025 293 V CB -1.100 30.739 31.823 0.027 0.000 0.656 293 V HN 0.732 nan 8.190 nan 0.000 0.451 294 N N 0.316 119.075 118.700 0.099 0.000 2.149 294 N HA -0.195 4.558 4.740 0.022 0.000 0.188 294 N C 1.794 177.370 175.510 0.109 0.000 1.019 294 N CA 1.411 54.538 53.050 0.129 0.000 0.857 294 N CB -0.160 38.471 38.487 0.240 0.000 0.997 294 N HN 0.390 nan 8.380 nan 0.000 0.426 295 K N -0.383 120.075 120.400 0.096 0.000 2.211 295 K HA -0.131 4.202 4.320 0.022 0.000 0.203 295 K C 1.115 177.744 176.600 0.048 0.000 1.050 295 K CA 1.081 57.416 56.287 0.079 0.000 0.945 295 K CB -0.052 32.486 32.500 0.063 0.000 0.732 295 K HN 0.317 nan 8.250 nan 0.000 0.451 296 D N 0.598 121.009 120.400 0.019 0.000 2.107 296 D HA -0.043 4.610 4.640 0.022 0.000 0.204 296 D C -0.059 176.227 176.300 -0.022 0.000 0.978 296 D CA 1.298 55.282 54.000 -0.027 0.000 0.852 296 D CB 0.448 41.201 40.800 -0.079 0.000 1.008 296 D HN -0.189 nan 8.370 nan 0.000 0.458 297 K N 0.535 120.925 120.400 -0.016 0.000 2.541 297 K HA 0.398 4.731 4.320 0.022 0.000 0.250 297 K C -2.655 173.962 176.600 0.027 0.000 0.950 297 K CA -2.192 54.103 56.287 0.012 0.000 0.805 297 K CB 1.926 34.429 32.500 0.005 0.000 1.166 297 K HN -0.017 nan 8.250 nan 0.000 0.430 298 P HA 0.058 nan 4.420 nan 0.000 0.262 298 P C 0.678 177.939 177.300 -0.065 0.000 1.182 298 P CA 0.117 63.209 63.100 -0.014 0.000 0.761 298 P CB 0.582 32.260 31.700 -0.038 0.000 0.795 299 L N 1.989 123.210 121.223 -0.003 0.000 2.270 299 L HA 0.155 4.508 4.340 0.022 0.000 0.210 299 L C 1.463 178.328 176.870 -0.010 0.000 1.104 299 L CA 1.232 56.087 54.840 0.025 0.000 0.804 299 L CB -0.712 41.388 42.059 0.067 0.000 0.937 299 L HN 0.752 nan 8.230 nan 0.000 0.450 300 G N -0.404 108.354 108.800 -0.071 0.000 2.451 300 G HA2 -0.117 3.856 3.960 0.022 0.000 0.208 300 G HA3 -0.117 3.856 3.960 0.022 0.000 0.208 300 G C -0.476 174.436 174.900 0.020 0.000 1.248 300 G CA -0.411 44.665 45.100 -0.041 0.000 0.989 300 G HN 0.318 nan 8.290 nan 0.000 0.559 301 A N 0.473 123.320 122.820 0.045 0.000 2.415 301 A HA 0.693 5.026 4.320 0.022 0.000 0.309 301 A C 1.016 178.627 177.584 0.045 0.000 1.356 301 A CA 0.565 52.627 52.037 0.041 0.000 0.998 301 A CB -0.480 18.556 19.000 0.060 0.000 1.145 301 A HN 2.301 nan 8.150 nan 0.000 0.545 302 V N 0.614 120.542 119.914 0.023 0.000 2.963 302 V HA 0.421 4.554 4.120 0.022 0.000 0.306 302 V C 1.308 177.457 176.094 0.091 0.000 1.077 302 V CA 0.344 62.673 62.300 0.049 0.000 1.124 302 V CB 0.397 32.262 31.823 0.070 0.000 0.987 302 V HN 1.054 nan 8.190 nan 0.000 0.487 303 A N 3.155 125.980 122.820 0.009 0.000 2.014 303 A HA 0.142 4.474 4.320 0.022 0.000 0.218 303 A C 1.198 178.728 177.584 -0.089 0.000 1.163 303 A CA 0.716 52.717 52.037 -0.060 0.000 0.652 303 A CB -0.497 18.340 19.000 -0.271 0.000 0.808 303 A HN 1.012 nan 8.150 nan 0.000 0.449 304 L N 0.831 122.017 121.223 -0.062 0.000 2.385 304 L HA 0.173 4.526 4.340 0.022 0.000 0.281 304 L C 1.051 177.854 176.870 -0.112 0.000 1.106 304 L CA 0.174 54.945 54.840 -0.115 0.000 0.856 304 L CB 0.390 42.444 42.059 -0.008 0.000 1.186 304 L HN 0.258 nan 8.230 nan 0.000 0.453 305 K N 1.561 121.750 120.400 -0.352 0.000 2.063 305 K HA -0.180 4.153 4.320 0.022 0.000 0.208 305 K C 1.983 178.543 176.600 -0.066 0.000 1.048 305 K CA 1.739 57.794 56.287 -0.387 0.000 0.928 305 K CB -0.169 32.015 32.500 -0.528 0.000 0.713 305 K HN 0.887 nan 8.250 nan 0.000 0.442 306 S N 0.321 115.998 115.700 -0.038 0.000 2.383 306 S HA -0.191 4.292 4.470 0.022 0.000 0.227 306 S C 2.049 176.731 174.600 0.137 0.000 1.026 306 S CA 0.841 59.061 58.200 0.033 0.000 0.981 306 S CB -0.535 62.669 63.200 0.008 0.000 0.818 306 S HN 0.324 nan 8.310 nan 0.000 0.472 307 Y N 2.500 122.796 120.300 -0.007 0.000 2.243 307 Y HA 0.140 4.699 4.550 0.016 0.000 0.293 307 Y C 2.462 178.398 175.900 0.059 0.000 1.124 307 Y CA 1.344 59.457 58.100 0.022 0.000 1.159 307 Y CB -0.883 37.587 38.460 0.015 0.000 1.008 307 Y HN 0.329 nan 8.280 nan 0.000 0.527 308 E N 0.669 120.897 120.200 0.047 0.000 2.160 308 E HA -0.206 4.157 4.350 0.022 0.000 0.195 308 E C 2.133 178.762 176.600 0.050 0.000 0.991 308 E CA 1.434 57.845 56.400 0.018 0.000 0.810 308 E CB -0.384 29.455 29.700 0.231 0.000 0.742 308 E HN 0.432 nan 8.360 nan 0.000 0.466 309 E N 0.352 120.608 120.200 0.094 0.000 2.130 309 E HA -0.231 4.132 4.350 0.022 0.000 0.196 309 E C 1.502 178.131 176.600 0.050 0.000 0.998 309 E CA 1.238 57.686 56.400 0.080 0.000 0.806 309 E CB 0.091 29.838 29.700 0.078 0.000 0.738 309 E HN 0.367 nan 8.360 nan 0.000 0.459 310 E N 0.342 120.573 120.200 0.051 0.000 2.051 310 E HA -0.067 4.295 4.350 0.022 0.000 0.189 310 E C 2.474 179.066 176.600 -0.013 0.000 0.979 310 E CA 0.347 56.773 56.400 0.044 0.000 0.803 310 E CB -0.344 29.429 29.700 0.122 0.000 0.761 310 E HN 0.342 nan 8.360 nan 0.000 0.451 311 L N 0.837 121.993 121.223 -0.111 0.000 2.079 311 L HA -0.150 4.203 4.340 0.022 0.000 0.210 311 L C 2.545 179.392 176.870 -0.038 0.000 1.081 311 L CA 1.094 55.864 54.840 -0.116 0.000 0.752 311 L CB -0.709 41.208 42.059 -0.237 0.000 0.896 311 L HN 0.054 nan 8.230 nan 0.000 0.433 312 A N 0.334 123.141 122.820 -0.021 0.000 2.076 312 A HA -0.209 4.124 4.320 0.022 0.000 0.220 312 A C 2.187 179.767 177.584 -0.007 0.000 1.160 312 A CA 1.511 53.546 52.037 -0.003 0.000 0.653 312 A CB -0.369 18.639 19.000 0.013 0.000 0.801 312 A HN 0.400 nan 8.150 nan 0.000 0.455 313 K N -0.151 120.244 120.400 -0.007 0.000 2.486 313 K HA -0.039 4.294 4.320 0.022 0.000 0.194 313 K C -0.057 176.527 176.600 -0.027 0.000 1.033 313 K CA 0.437 56.717 56.287 -0.012 0.000 1.004 313 K CB 0.009 32.508 32.500 -0.002 0.000 0.798 313 K HN 0.430 nan 8.250 nan 0.000 0.495 314 D N 1.143 121.524 120.400 -0.031 0.000 2.249 314 D HA 0.057 4.710 4.640 0.022 0.000 0.246 314 D C -1.615 174.635 176.300 -0.084 0.000 1.114 314 D CA -2.628 51.337 54.000 -0.059 0.000 0.854 314 D CB 1.522 42.298 40.800 -0.039 0.000 1.132 314 D HN -0.165 nan 8.370 nan 0.000 0.461 315 P HA -0.158 nan 4.420 nan 0.000 0.217 315 P C 1.050 178.256 177.300 -0.157 0.000 1.148 315 P CA 1.013 64.039 63.100 -0.123 0.000 0.828 315 P CB 0.387 32.002 31.700 -0.141 0.000 0.783 316 R N -0.848 119.485 120.500 -0.278 0.000 2.115 316 R HA -0.019 4.334 4.340 0.022 0.000 0.230 316 R C 2.377 178.608 176.300 -0.114 0.000 1.111 316 R CA 0.921 56.755 56.100 -0.444 0.000 0.976 316 R CB -0.519 29.102 30.300 -1.131 0.000 0.870 316 R HN 0.204 nan 8.270 nan 0.000 0.445 317 I N 0.494 121.063 120.570 -0.001 0.000 2.406 317 I HA -0.098 4.085 4.170 0.022 0.000 0.249 317 I C 2.470 178.623 176.117 0.061 0.000 1.122 317 I CA 0.948 62.328 61.300 0.132 0.000 1.431 317 I CB -1.200 36.861 38.000 0.101 0.000 1.087 317 I HN 0.113 nan 8.210 nan 0.000 0.424 318 A N 1.216 124.040 122.820 0.006 0.000 1.908 318 A HA -0.155 4.178 4.320 0.022 0.000 0.218 318 A C 2.587 180.173 177.584 0.003 0.000 1.181 318 A CA 2.067 54.101 52.037 -0.006 0.000 0.627 318 A CB -0.764 18.221 19.000 -0.025 0.000 0.818 318 A HN 0.399 nan 8.150 nan 0.000 0.445 319 A N -1.055 121.766 122.820 0.001 0.000 1.902 319 A HA -0.105 4.228 4.320 0.022 0.000 0.217 319 A C 2.302 179.919 177.584 0.054 0.000 1.181 319 A CA 2.356 54.403 52.037 0.016 0.000 0.623 319 A CB -1.352 17.649 19.000 0.002 0.000 0.818 319 A HN 0.439 nan 8.150 nan 0.000 0.443 320 T N 0.070 114.689 114.554 0.107 0.000 2.684 320 T HA -0.164 4.199 4.350 0.022 0.000 0.267 320 T C 1.900 176.644 174.700 0.074 0.000 1.036 320 T CA 1.779 63.957 62.100 0.130 0.000 1.148 320 T CB -0.251 68.736 68.868 0.198 0.000 0.863 320 T HN 0.302 nan 8.240 nan 0.000 0.436 321 M N 0.675 120.303 119.600 0.048 0.000 2.319 321 M HA 0.080 4.573 4.480 0.022 0.000 0.265 321 M C 2.242 178.536 176.300 -0.009 0.000 1.068 321 M CA 1.051 56.356 55.300 0.009 0.000 1.118 321 M CB -0.947 31.642 32.600 -0.019 0.000 1.395 321 M HN 0.209 nan 8.290 nan 0.000 0.435 322 E N 1.168 121.366 120.200 -0.002 0.000 2.047 322 E HA -0.136 4.227 4.350 0.022 0.000 0.191 322 E C 1.725 178.326 176.600 0.000 0.000 0.987 322 E CA 1.397 57.791 56.400 -0.010 0.000 0.799 322 E CB -0.065 29.628 29.700 -0.011 0.000 0.752 322 E HN 0.365 nan 8.360 nan 0.000 0.449 323 N N 0.312 119.022 118.700 0.017 0.000 2.120 323 N HA -0.164 4.589 4.740 0.022 0.000 0.188 323 N C 1.682 177.215 175.510 0.039 0.000 1.024 323 N CA 1.473 54.539 53.050 0.027 0.000 0.852 323 N CB -0.531 37.976 38.487 0.035 0.000 1.003 323 N HN 0.296 nan 8.380 nan 0.000 0.424 324 A N 1.676 124.522 122.820 0.045 0.000 1.908 324 A HA -0.192 4.141 4.320 0.022 0.000 0.218 324 A C 2.152 179.747 177.584 0.019 0.000 1.181 324 A CA 1.314 53.383 52.037 0.053 0.000 0.627 324 A CB -0.413 18.616 19.000 0.048 0.000 0.818 324 A HN 0.216 nan 8.150 nan 0.000 0.445 325 Q N -0.035 119.754 119.800 -0.018 0.000 2.084 325 Q HA -0.154 4.199 4.340 0.022 0.000 0.202 325 Q C 1.889 177.882 176.000 -0.012 0.000 0.978 325 Q CA 1.877 57.656 55.803 -0.039 0.000 0.844 325 Q CB -0.433 28.274 28.738 -0.052 0.000 0.898 325 Q HN 0.753 nan 8.270 nan 0.000 0.426 326 K N 0.060 120.461 120.400 0.002 0.000 2.217 326 K HA 0.000 4.333 4.320 0.022 0.000 0.202 326 K C 1.379 177.995 176.600 0.027 0.000 1.051 326 K CA 0.863 57.155 56.287 0.009 0.000 0.952 326 K CB -0.100 32.404 32.500 0.007 0.000 0.736 326 K HN 0.193 nan 8.250 nan 0.000 0.453 327 G N 0.620 109.452 108.800 0.054 0.000 2.531 327 G HA2 0.197 4.170 3.960 0.022 0.000 0.253 327 G HA3 0.197 4.170 3.960 0.022 0.000 0.253 327 G C -0.602 174.374 174.900 0.126 0.000 1.439 327 G CA -0.427 44.729 45.100 0.094 0.000 1.056 327 G HN -0.021 nan 8.290 nan 0.000 0.555 328 E N -0.971 119.366 120.200 0.228 0.000 2.331 328 E HA 0.246 4.609 4.350 0.022 0.000 0.275 328 E C -1.214 175.647 176.600 0.436 0.000 0.895 328 E CA -0.894 55.680 56.400 0.290 0.000 0.753 328 E CB 2.858 32.763 29.700 0.342 0.000 1.216 328 E HN 0.303 nan 8.360 nan 0.000 0.434 329 I N 2.152 122.917 120.570 0.325 0.000 2.752 329 I HA -0.056 4.127 4.170 0.022 0.000 0.289 329 I C 0.436 176.777 176.117 0.373 0.000 1.197 329 I CA 0.451 61.954 61.300 0.338 0.000 1.432 329 I CB 0.155 38.291 38.000 0.226 0.000 1.359 329 I HN 0.491 nan 8.210 nan 0.000 0.571 330 M N 8.890 128.651 119.600 0.268 0.000 2.252 330 M HA 0.174 4.667 4.480 0.022 0.000 0.333 330 M C -2.013 174.267 176.300 -0.033 0.000 1.111 330 M CA -1.193 53.940 55.300 -0.279 0.000 1.140 330 M CB -0.165 32.087 32.600 -0.581 0.000 1.538 330 M HN 0.412 nan 8.290 nan 0.000 0.448 331 P HA 0.005 nan 4.420 nan 0.000 0.269 331 P C -0.431 176.727 177.300 -0.237 0.000 1.215 331 P CA 0.082 62.929 63.100 -0.421 0.000 0.780 331 P CB 0.340 31.461 31.700 -0.965 0.000 0.898 332 N N 1.814 120.494 118.700 -0.034 0.000 2.236 332 N HA 0.020 4.773 4.740 0.022 0.000 0.196 332 N C 0.536 175.995 175.510 -0.085 0.000 1.114 332 N CA -0.169 52.879 53.050 -0.004 0.000 0.859 332 N CB -0.913 37.695 38.487 0.202 0.000 0.982 332 N HN 0.418 nan 8.380 nan 0.000 0.493 333 I N -2.493 117.997 120.570 -0.133 0.000 2.932 333 I HA 0.124 4.307 4.170 0.022 0.000 0.295 333 I C -1.551 174.446 176.117 -0.200 0.000 1.227 333 I CA -1.235 59.981 61.300 -0.140 0.000 1.429 333 I CB 0.366 38.190 38.000 -0.293 0.000 1.339 333 I HN -0.239 nan 8.210 nan 0.000 0.589 334 P HA -0.153 nan 4.420 nan 0.000 0.219 334 P C 0.997 178.268 177.300 -0.049 0.000 1.146 334 P CA 1.379 64.419 63.100 -0.100 0.000 0.808 334 P CB 0.038 31.728 31.700 -0.017 0.000 0.779 335 Q N -1.932 117.781 119.800 -0.145 0.000 2.488 335 Q HA -0.002 4.350 4.340 0.022 0.000 0.211 335 Q C 1.860 177.939 176.000 0.133 0.000 0.967 335 Q CA 0.874 56.633 55.803 -0.074 0.000 0.926 335 Q CB -0.766 27.590 28.738 -0.636 0.000 0.992 335 Q HN 0.216 nan 8.270 nan 0.000 0.506 336 M N -0.151 119.445 119.600 -0.007 0.000 2.108 336 M HA -0.147 4.346 4.480 0.022 0.000 0.261 336 M C 2.059 178.497 176.300 0.230 0.000 1.066 336 M CA 1.886 57.229 55.300 0.073 0.000 1.107 336 M CB -1.198 31.353 32.600 -0.081 0.000 1.356 336 M HN 0.339 nan 8.290 nan 0.000 0.406 337 S N 0.490 116.301 115.700 0.186 0.000 2.368 337 S HA -0.040 4.443 4.470 0.022 0.000 0.224 337 S C 2.141 176.858 174.600 0.196 0.000 1.029 337 S CA 1.173 59.449 58.200 0.126 0.000 0.988 337 S CB -0.786 62.451 63.200 0.061 0.000 0.838 337 S HN 0.445 nan 8.310 nan 0.000 0.462 338 A N 1.553 124.621 122.820 0.413 0.000 1.933 338 A HA 0.057 4.390 4.320 0.022 0.000 0.218 338 A C 1.940 179.764 177.584 0.399 0.000 1.175 338 A CA 1.462 53.789 52.037 0.483 0.000 0.628 338 A CB -1.086 18.211 19.000 0.494 0.000 0.814 338 A HN 0.600 nan 8.150 nan 0.000 0.444 339 F N -0.759 119.385 119.950 0.324 0.000 2.069 339 F HA -0.214 4.326 4.527 0.021 0.000 0.298 339 F C 2.056 177.878 175.800 0.037 0.000 1.113 339 F CA 1.824 59.890 58.000 0.110 0.000 1.214 339 F CB -0.697 38.249 39.000 -0.089 0.000 0.978 339 F HN 0.390 nan 8.300 nan 0.000 0.474 340 W N -0.927 120.208 121.300 -0.274 0.000 2.358 340 W HA -0.236 4.439 4.660 0.024 0.000 0.303 340 W C 2.409 178.776 176.519 -0.252 0.000 1.208 340 W CA 1.044 58.135 57.345 -0.424 0.000 1.274 340 W CB -0.780 28.537 29.460 -0.239 0.000 1.138 340 W HN 0.073 nan 8.180 nan 0.000 0.515 341 Y N 0.109 120.519 120.300 0.182 0.000 2.165 341 Y HA -0.269 4.294 4.550 0.022 0.000 0.286 341 Y C 2.445 178.369 175.900 0.040 0.000 1.155 341 Y CA 1.501 59.662 58.100 0.102 0.000 1.164 341 Y CB -1.517 36.998 38.460 0.091 0.000 0.978 341 Y HN -0.044 nan 8.280 nan 0.000 0.513 342 A N -0.666 122.244 122.820 0.149 0.000 1.930 342 A HA -0.101 4.232 4.320 0.022 0.000 0.217 342 A C 2.407 179.997 177.584 0.010 0.000 1.175 342 A CA 1.833 53.898 52.037 0.048 0.000 0.627 342 A CB -1.076 17.921 19.000 -0.005 0.000 0.815 342 A HN 0.249 nan 8.150 nan 0.000 0.443 343 V N -0.049 119.816 119.914 -0.081 0.000 2.453 343 V HA -0.186 3.947 4.120 0.022 0.000 0.247 343 V C 2.563 178.719 176.094 0.104 0.000 1.048 343 V CA 1.911 64.193 62.300 -0.029 0.000 1.049 343 V CB -0.810 30.901 31.823 -0.186 0.000 0.672 343 V HN 0.651 nan 8.190 nan 0.000 0.457 344 R N 0.289 120.872 120.500 0.138 0.000 2.094 344 R HA -0.217 4.136 4.340 0.022 0.000 0.239 344 R C 2.352 178.729 176.300 0.129 0.000 1.137 344 R CA 2.450 58.647 56.100 0.163 0.000 0.943 344 R CB -0.639 29.770 30.300 0.181 0.000 0.850 344 R HN 0.523 nan 8.270 nan 0.000 0.433 345 T N 0.753 115.375 114.554 0.114 0.000 2.684 345 T HA -0.146 4.217 4.350 0.022 0.000 0.267 345 T C 1.852 176.592 174.700 0.067 0.000 1.036 345 T CA 1.474 63.623 62.100 0.083 0.000 1.148 345 T CB -0.403 68.507 68.868 0.070 0.000 0.863 345 T HN 0.505 nan 8.240 nan 0.000 0.436 346 A N 0.979 123.838 122.820 0.066 0.000 1.883 346 A HA -0.091 4.242 4.320 0.022 0.000 0.217 346 A C 2.620 180.243 177.584 0.065 0.000 1.186 346 A CA 1.693 53.764 52.037 0.057 0.000 0.624 346 A CB -1.122 17.912 19.000 0.057 0.000 0.822 346 A HN 0.354 nan 8.150 nan 0.000 0.444 347 V N 0.009 119.978 119.914 0.091 0.000 2.307 347 V HA -0.250 3.883 4.120 0.022 0.000 0.245 347 V C 2.444 178.581 176.094 0.070 0.000 1.045 347 V CA 2.004 64.360 62.300 0.094 0.000 1.024 347 V CB -0.655 31.257 31.823 0.148 0.000 0.651 347 V HN 0.566 nan 8.190 nan 0.000 0.449 348 I N 0.461 121.076 120.570 0.075 0.000 2.179 348 I HA -0.244 3.939 4.170 0.022 0.000 0.242 348 I C 2.386 178.525 176.117 0.036 0.000 1.088 348 I CA 1.550 62.883 61.300 0.054 0.000 1.357 348 I CB -0.485 37.551 38.000 0.061 0.000 1.051 348 I HN 0.361 nan 8.210 nan 0.000 0.409 349 N N 1.037 119.759 118.700 0.038 0.000 2.120 349 N HA -0.141 4.612 4.740 0.022 0.000 0.188 349 N C 1.830 177.351 175.510 0.019 0.000 1.024 349 N CA 1.679 54.744 53.050 0.026 0.000 0.852 349 N CB -0.422 38.081 38.487 0.026 0.000 1.003 349 N HN 0.371 nan 8.380 nan 0.000 0.424 350 A N 0.593 123.426 122.820 0.022 0.000 1.897 350 A HA 0.146 4.479 4.320 0.022 0.000 0.215 350 A C 2.302 179.889 177.584 0.005 0.000 1.181 350 A CA 1.683 53.728 52.037 0.014 0.000 0.620 350 A CB -0.776 18.234 19.000 0.017 0.000 0.821 350 A HN 0.297 nan 8.150 nan 0.000 0.443 351 A N 0.249 123.074 122.820 0.008 0.000 1.930 351 A HA -0.066 4.267 4.320 0.022 0.000 0.217 351 A C 2.467 180.045 177.584 -0.010 0.000 1.175 351 A CA 2.223 54.257 52.037 -0.005 0.000 0.627 351 A CB -0.801 18.196 19.000 -0.004 0.000 0.815 351 A HN 0.987 nan 8.150 nan 0.000 0.443 352 S N -2.024 113.675 115.700 -0.002 0.000 2.496 352 S HA 0.345 4.828 4.470 0.022 0.000 0.224 352 S C 1.466 176.063 174.600 -0.005 0.000 0.996 352 S CA 1.224 59.421 58.200 -0.004 0.000 0.927 352 S CB -0.220 62.981 63.200 0.002 0.000 0.774 352 S HN 1.958 nan 8.310 nan 0.000 0.524 353 G N 1.567 110.365 108.800 -0.003 0.000 2.141 353 G HA2 -0.249 3.724 3.960 0.022 0.000 0.231 353 G HA3 -0.249 3.724 3.960 0.022 0.000 0.231 353 G C 0.866 175.766 174.900 -0.000 0.000 0.984 353 G CA 0.230 45.328 45.100 -0.004 0.000 0.660 353 G HN 0.498 nan 8.290 nan 0.000 0.525 354 R N -0.370 120.132 120.500 0.004 0.000 2.189 354 R HA 0.063 4.416 4.340 0.022 0.000 0.223 354 R C 0.990 177.294 176.300 0.007 0.000 1.092 354 R CA 1.153 57.256 56.100 0.006 0.000 0.989 354 R CB 0.074 30.379 30.300 0.009 0.000 0.876 354 R HN 0.580 nan 8.270 nan 0.000 0.457 355 Q N -0.452 119.353 119.800 0.008 0.000 2.416 355 Q HA 0.175 4.528 4.340 0.022 0.000 0.281 355 Q C -0.689 175.316 176.000 0.007 0.000 1.067 355 Q CA -0.562 55.246 55.803 0.008 0.000 0.809 355 Q CB 2.522 31.267 28.738 0.012 0.000 1.418 355 Q HN 0.067 nan 8.270 nan 0.000 0.411 356 T N -2.455 112.103 114.554 0.007 0.000 2.701 356 T HA 0.116 4.479 4.350 0.022 0.000 0.303 356 T C 1.245 175.950 174.700 0.009 0.000 1.030 356 T CA -0.546 61.557 62.100 0.006 0.000 1.010 356 T CB 0.425 69.296 68.868 0.007 0.000 1.007 356 T HN 0.318 nan 8.240 nan 0.000 0.532 357 V N 1.031 120.950 119.914 0.009 0.000 2.427 357 V HA -0.103 4.030 4.120 0.022 0.000 0.248 357 V C 2.483 178.584 176.094 0.012 0.000 1.051 357 V CA 2.007 64.314 62.300 0.011 0.000 1.048 357 V CB -0.833 30.996 31.823 0.010 0.000 0.666 357 V HN 0.849 nan 8.190 nan 0.000 0.456 358 D N -0.269 120.138 120.400 0.011 0.000 2.117 358 D HA -0.133 4.520 4.640 0.022 0.000 0.198 358 D C 2.242 178.548 176.300 0.010 0.000 0.982 358 D CA 1.104 55.110 54.000 0.011 0.000 0.828 358 D CB -0.096 40.711 40.800 0.011 0.000 0.967 358 D HN 0.521 nan 8.370 nan 0.000 0.464 359 E N 0.504 120.710 120.200 0.010 0.000 2.031 359 E HA -0.152 4.211 4.350 0.022 0.000 0.193 359 E C 2.100 178.706 176.600 0.011 0.000 0.994 359 E CA 1.073 57.478 56.400 0.009 0.000 0.800 359 E CB -0.061 29.644 29.700 0.009 0.000 0.752 359 E HN 0.184 nan 8.360 nan 0.000 0.447 360 A N 1.077 123.905 122.820 0.014 0.000 1.883 360 A HA -0.184 4.149 4.320 0.022 0.000 0.217 360 A C 2.183 179.779 177.584 0.020 0.000 1.186 360 A CA 1.295 53.344 52.037 0.019 0.000 0.624 360 A CB -0.672 18.342 19.000 0.023 0.000 0.822 360 A HN 0.148 nan 8.150 nan 0.000 0.444 361 L N -1.276 119.959 121.223 0.019 0.000 2.179 361 L HA -0.093 4.260 4.340 0.022 0.000 0.208 361 L C 2.507 179.384 176.870 0.010 0.000 1.096 361 L CA 1.380 56.232 54.840 0.019 0.000 0.779 361 L CB -0.352 41.718 42.059 0.018 0.000 0.922 361 L HN 0.308 nan 8.230 nan 0.000 0.443 362 K N 0.791 121.196 120.400 0.007 0.000 2.032 362 K HA -0.194 4.138 4.320 0.022 0.000 0.209 362 K C 1.614 178.213 176.600 -0.002 0.000 1.048 362 K CA 1.712 58.000 56.287 0.002 0.000 0.927 362 K CB -0.241 32.261 32.500 0.003 0.000 0.712 362 K HN 0.141 nan 8.250 nan 0.000 0.441 363 D N -0.124 120.277 120.400 0.001 0.000 2.144 363 D HA -0.085 4.568 4.640 0.022 0.000 0.200 363 D C 1.725 178.020 176.300 -0.009 0.000 0.978 363 D CA 1.439 55.437 54.000 -0.003 0.000 0.833 363 D CB -0.349 40.453 40.800 0.004 0.000 0.961 363 D HN 0.328 nan 8.370 nan 0.000 0.470 364 A N 0.654 123.474 122.820 -0.001 0.000 1.908 364 A HA -0.261 4.072 4.320 0.022 0.000 0.218 364 A C 2.180 179.750 177.584 -0.023 0.000 1.181 364 A CA 2.026 54.060 52.037 -0.006 0.000 0.627 364 A CB -0.686 18.321 19.000 0.012 0.000 0.818 364 A HN 0.193 nan 8.150 nan 0.000 0.445 365 Q N -0.662 119.130 119.800 -0.014 0.000 2.046 365 Q HA -0.109 4.244 4.340 0.022 0.000 0.200 365 Q C 2.059 178.031 176.000 -0.047 0.000 0.975 365 Q CA 2.497 58.288 55.803 -0.020 0.000 0.836 365 Q CB -0.645 28.088 28.738 -0.009 0.000 0.896 365 Q HN 0.564 nan 8.270 nan 0.000 0.428 366 T N 0.960 115.490 114.554 -0.041 0.000 2.701 366 T HA -0.085 4.278 4.350 0.022 0.000 0.263 366 T C 1.432 176.085 174.700 -0.079 0.000 1.040 366 T CA 1.385 63.455 62.100 -0.050 0.000 1.147 366 T CB -0.321 68.529 68.868 -0.030 0.000 0.865 366 T HN 0.343 nan 8.240 nan 0.000 0.426 367 N N 1.345 120.001 118.700 -0.072 0.000 2.188 367 N HA -0.061 4.692 4.740 0.022 0.000 0.184 367 N C 2.265 177.673 175.510 -0.170 0.000 1.018 367 N CA 1.438 54.439 53.050 -0.081 0.000 0.858 367 N CB -0.526 37.938 38.487 -0.040 0.000 0.989 367 N HN 0.538 nan 8.380 nan 0.000 0.426 368 S N 0.565 116.120 115.700 -0.241 0.000 2.355 368 S HA 0.046 4.529 4.470 0.022 0.000 0.222 368 S C 2.175 176.131 174.600 -1.073 0.000 1.031 368 S CA 0.974 58.836 58.200 -0.562 0.000 0.993 368 S CB -0.558 62.421 63.200 -0.369 0.000 0.859 368 S HN 0.304 nan 8.310 nan 0.000 0.453 369 A N 2.206 124.682 122.820 -0.574 0.000 1.883 369 A HA -0.090 4.243 4.320 0.022 0.000 0.217 369 A C 2.297 179.742 177.584 -0.232 0.000 1.186 369 A CA 2.223 54.068 52.037 -0.321 0.000 0.624 369 A CB -0.954 18.000 19.000 -0.076 0.000 0.822 369 A HN 0.550 nan 8.150 nan 0.000 0.444 370 M N 0.350 119.843 119.600 -0.178 0.000 2.073 370 M HA -0.127 4.366 4.480 0.022 0.000 0.258 370 M C 2.195 178.482 176.300 -0.021 0.000 1.070 370 M CA 1.994 57.251 55.300 -0.072 0.000 1.103 370 M CB -0.871 31.708 32.600 -0.034 0.000 1.321 370 M HN 0.407 nan 8.290 nan 0.000 0.405 371 A N -0.157 122.607 122.820 -0.093 0.000 1.873 371 A HA -0.186 4.147 4.320 0.022 0.000 0.218 371 A C 1.961 179.645 177.584 0.168 0.000 1.193 371 A CA 2.227 54.278 52.037 0.023 0.000 0.629 371 A CB -1.391 17.608 19.000 -0.002 0.000 0.826 371 A HN 0.582 nan 8.150 nan 0.000 0.447 372 F N 0.208 120.254 119.950 0.159 0.000 2.095 372 F HA -0.118 4.422 4.527 0.021 0.000 0.298 372 F C 2.855 178.737 175.800 0.137 0.000 1.104 372 F CA 0.491 58.584 58.000 0.155 0.000 1.232 372 F CB -1.411 37.684 39.000 0.159 0.000 0.987 372 F HN 0.274 nan 8.300 nan 0.000 0.475 373 A N -0.115 122.857 122.820 0.253 0.000 1.898 373 A HA -0.167 4.165 4.320 0.022 0.000 0.216 373 A C 2.172 179.925 177.584 0.281 0.000 1.181 373 A CA 1.600 53.728 52.037 0.151 0.000 0.620 373 A CB -0.802 18.103 19.000 -0.159 0.000 0.819 373 A HN 0.433 nan 8.150 nan 0.000 0.442 374 E N -0.023 120.355 120.200 0.296 0.000 2.051 374 E HA -0.183 4.180 4.350 0.022 0.000 0.192 374 E C 1.511 178.397 176.600 0.477 0.000 0.991 374 E CA 1.176 57.769 56.400 0.323 0.000 0.799 374 E CB -0.217 29.687 29.700 0.341 0.000 0.748 374 E HN 0.524 nan 8.360 nan 0.000 0.449 375 D N 0.792 121.429 120.400 0.396 0.000 2.104 375 D HA -0.191 4.462 4.640 0.022 0.000 0.194 375 D C 1.806 178.322 176.300 0.361 0.000 0.994 375 D CA 1.071 55.300 54.000 0.382 0.000 0.830 375 D CB -0.240 40.752 40.800 0.319 0.000 0.959 375 D HN 0.081 nan 8.370 nan 0.000 0.452 376 K N 0.305 120.887 120.400 0.305 0.000 2.063 376 K HA -0.143 4.190 4.320 0.022 0.000 0.208 376 K C 1.833 178.603 176.600 0.284 0.000 1.048 376 K CA 1.596 58.035 56.287 0.254 0.000 0.928 376 K CB -0.049 32.572 32.500 0.202 0.000 0.713 376 K HN 0.036 nan 8.250 nan 0.000 0.442 377 T N 0.022 114.767 114.554 0.318 0.000 2.821 377 T HA -0.150 4.213 4.350 0.022 0.000 0.267 377 T C 1.446 176.396 174.700 0.417 0.000 1.046 377 T CA 1.248 63.539 62.100 0.318 0.000 1.139 377 T CB -0.419 68.565 68.868 0.195 0.000 0.871 377 T HN 0.355 nan 8.240 nan 0.000 0.454 378 Y N 2.471 123.006 120.300 0.392 0.000 2.163 378 Y HA -0.088 4.474 4.550 0.021 0.000 0.288 378 Y C 2.184 178.145 175.900 0.103 0.000 1.136 378 Y CA 1.170 59.403 58.100 0.221 0.000 1.147 378 Y CB -0.191 38.347 38.460 0.130 0.000 0.987 378 Y HN -0.115 nan 8.280 nan 0.000 0.509 379 K N -0.332 120.101 120.400 0.055 0.000 2.074 379 K HA -0.274 4.059 4.320 0.022 0.000 0.209 379 K C 2.069 178.666 176.600 -0.006 0.000 1.048 379 K CA 2.018 58.290 56.287 -0.025 0.000 0.926 379 K CB -1.331 31.241 32.500 0.119 0.000 0.713 379 K HN 0.550 nan 8.250 nan 0.000 0.444 380 Y N 1.409 121.708 120.300 -0.000 0.000 2.200 380 Y HA -0.127 4.436 4.550 0.021 0.000 0.290 380 Y C 2.086 177.983 175.900 -0.006 0.000 1.137 380 Y CA 1.244 59.365 58.100 0.035 0.000 1.163 380 Y CB -0.203 38.314 38.460 0.095 0.000 0.988 380 Y HN -0.075 nan 8.280 nan 0.000 0.518 381 I N -1.012 119.522 120.570 -0.060 0.000 2.226 381 I HA -0.374 3.809 4.170 0.022 0.000 0.245 381 I C 2.446 178.379 176.117 -0.306 0.000 1.100 381 I CA 1.200 62.251 61.300 -0.415 0.000 1.374 381 I CB -0.692 36.817 38.000 -0.819 0.000 1.057 381 I HN 0.331 nan 8.210 nan 0.000 0.413 382 C N 0.655 119.750 119.300 -0.342 0.000 2.432 382 C HA -0.127 4.346 4.460 0.022 0.000 0.277 382 C C 2.862 177.819 174.990 -0.054 0.000 1.249 382 C CA 0.774 59.670 59.018 -0.202 0.000 1.725 382 C CB -1.235 26.285 27.740 -0.367 0.000 2.028 382 C HN 0.425 nan 8.230 nan 0.000 0.477 383 R N 0.948 121.384 120.500 -0.107 0.000 2.189 383 R HA -0.014 4.339 4.340 0.022 0.000 0.223 383 R C 0.650 176.913 176.300 -0.062 0.000 1.092 383 R CA 0.784 56.843 56.100 -0.068 0.000 0.989 383 R CB -0.223 30.034 30.300 -0.073 0.000 0.876 383 R HN 0.631 nan 8.270 nan 0.000 0.457 384 N N 0.125 118.755 118.700 -0.117 0.000 2.401 384 N HA 0.003 4.756 4.740 0.022 0.000 0.264 384 N C 0.209 175.838 175.510 0.200 0.000 1.238 384 N CA -0.081 52.931 53.050 -0.064 0.000 0.889 384 N CB 0.440 38.705 38.487 -0.371 0.000 1.196 384 N HN 0.072 nan 8.380 nan 0.000 0.511 385 F N 2.788 122.800 119.950 0.103 0.000 2.154 385 F HA -0.256 4.284 4.527 0.022 0.000 0.301 385 F C 2.522 178.498 175.800 0.293 0.000 1.087 385 F CA 1.662 59.800 58.000 0.229 0.000 1.274 385 F CB -0.110 39.000 39.000 0.183 0.000 1.009 385 F HN 0.096 nan 8.300 nan 0.000 0.485 386 S N -0.096 115.701 115.700 0.162 0.000 2.447 386 S HA -0.186 4.297 4.470 0.022 0.000 0.233 386 S C 1.755 176.327 174.600 -0.046 0.000 1.006 386 S CA 1.198 59.418 58.200 0.032 0.000 0.957 386 S CB -0.786 62.466 63.200 0.087 0.000 0.773 386 S HN 0.456 nan 8.310 nan 0.000 0.507 387 N N 1.422 120.095 118.700 -0.044 0.000 2.223 387 N HA 0.037 4.790 4.740 0.022 0.000 0.185 387 N C 0.694 175.982 175.510 -0.370 0.000 1.016 387 N CA 1.191 54.106 53.050 -0.225 0.000 0.863 387 N CB -0.590 37.694 38.487 -0.338 0.000 0.983 387 N HN 0.584 nan 8.380 nan 0.000 0.429 388 F N -0.251 119.630 119.950 -0.115 0.000 2.727 388 F HA 0.173 4.713 4.527 0.022 0.000 0.302 388 F C 1.679 177.407 175.800 -0.120 0.000 1.097 388 F CA -0.359 57.611 58.000 -0.051 0.000 1.330 388 F CB -0.312 38.713 39.000 0.041 0.000 1.084 388 F HN 0.104 nan 8.300 nan 0.000 0.578 389 C N -1.600 117.629 119.300 -0.119 0.000 2.522 389 C HA 0.093 4.566 4.460 0.022 0.000 0.271 389 C C 2.228 177.213 174.990 -0.008 0.000 1.425 389 C CA -0.192 58.750 59.018 -0.127 0.000 1.751 389 C CB -1.245 26.400 27.740 -0.159 0.000 1.775 389 C HN 0.345 nan 8.230 nan 0.000 0.557 390 N N 1.622 120.323 118.700 0.002 0.000 2.459 390 N HA 0.021 4.774 4.740 0.022 0.000 0.181 390 N C 0.472 176.021 175.510 0.065 0.000 1.046 390 N CA 0.489 53.552 53.050 0.021 0.000 0.904 390 N CB -0.083 38.401 38.487 -0.006 0.000 0.964 390 N HN 0.451 nan 8.380 nan 0.000 0.444 391 V N 2.030 122.019 119.914 0.125 0.000 2.540 391 V HA -0.047 4.086 4.120 0.022 0.000 0.297 391 V C 0.470 176.650 176.094 0.143 0.000 1.024 391 V CA -0.122 62.291 62.300 0.188 0.000 1.105 391 V CB 0.911 32.957 31.823 0.371 0.000 0.938 391 V HN 0.111 nan 8.190 nan 0.000 0.482 392 D N 4.441 124.918 120.400 0.128 0.000 2.373 392 D HA 0.215 4.868 4.640 0.022 0.000 0.227 392 D C 0.844 177.210 176.300 0.110 0.000 1.091 392 D CA -0.371 53.689 54.000 0.100 0.000 0.840 392 D CB 2.030 42.880 40.800 0.083 0.000 1.060 392 D HN 0.249 nan 8.370 nan 0.000 0.502 393 V N 3.920 123.886 119.914 0.086 0.000 2.287 393 V HA -0.234 3.899 4.120 0.022 0.000 0.248 393 V C 2.472 178.611 176.094 0.075 0.000 1.053 393 V CA 1.199 63.543 62.300 0.074 0.000 1.027 393 V CB -0.277 31.568 31.823 0.036 0.000 0.646 393 V HN 0.526 nan 8.190 nan 0.000 0.447 394 V N -0.255 119.695 119.914 0.061 0.000 2.358 394 V HA -0.271 3.862 4.120 0.022 0.000 0.246 394 V C 2.460 178.592 176.094 0.064 0.000 1.047 394 V CA 2.255 64.584 62.300 0.048 0.000 1.035 394 V CB -0.529 31.315 31.823 0.034 0.000 0.658 394 V HN 0.662 nan 8.190 nan 0.000 0.452 395 E N -0.342 119.910 120.200 0.087 0.000 2.153 395 E HA -0.217 4.146 4.350 0.022 0.000 0.194 395 E C 2.170 178.882 176.600 0.187 0.000 0.988 395 E CA 1.337 57.809 56.400 0.119 0.000 0.811 395 E CB -0.029 29.742 29.700 0.118 0.000 0.746 395 E HN 0.632 nan 8.360 nan 0.000 0.466 396 I N 0.327 121.015 120.570 0.197 0.000 2.716 396 I HA -0.146 4.037 4.170 0.022 0.000 0.259 396 I C 1.901 178.167 176.117 0.249 0.000 1.172 396 I CA 0.207 61.676 61.300 0.281 0.000 1.478 396 I CB 0.187 38.363 38.000 0.293 0.000 1.104 396 I HN 0.158 nan 8.210 nan 0.000 0.439 397 L N 1.422 122.727 121.223 0.136 0.000 2.043 397 L HA -0.182 4.171 4.340 0.022 0.000 0.212 397 L C -0.454 176.414 176.870 -0.004 0.000 1.075 397 L CA 1.478 56.358 54.840 0.066 0.000 0.752 397 L CB -2.222 39.853 42.059 0.027 0.000 0.891 397 L HN 0.234 nan 8.230 nan 0.000 0.432 398 P HA -0.182 nan 4.420 nan 0.000 0.223 398 P C 0.513 177.572 177.300 -0.402 0.000 1.144 398 P CA 1.462 64.386 63.100 -0.293 0.000 0.783 398 P CB -0.064 31.348 31.700 -0.480 0.000 0.771 399 Y N -2.008 118.302 120.300 0.016 0.000 2.555 399 Y HA 0.300 4.863 4.550 0.021 0.000 0.259 399 Y C 0.915 176.808 175.900 -0.012 0.000 1.179 399 Y CA -0.115 57.993 58.100 0.012 0.000 1.230 399 Y CB -0.005 38.492 38.460 0.062 0.000 1.146 399 Y HN -0.175 nan 8.280 nan 0.000 0.526 400 L N 2.978 124.237 121.223 0.060 0.000 2.709 400 L HA 0.297 4.650 4.340 0.022 0.000 0.236 400 L C -1.698 175.094 176.870 -0.131 0.000 1.266 400 L CA -1.196 53.660 54.840 0.027 0.000 0.987 400 L CB 0.957 43.099 42.059 0.139 0.000 1.306 400 L HN -0.084 nan 8.230 nan 0.000 0.467 401 P HA -0.102 nan 4.420 nan 0.000 0.234 401 P C 1.390 178.572 177.300 -0.197 0.000 1.167 401 P CA 0.575 63.479 63.100 -0.326 0.000 0.763 401 P CB -0.110 31.303 31.700 -0.478 0.000 0.835 402 C N -2.464 116.772 119.300 -0.107 0.000 2.456 402 C HA 0.189 4.662 4.460 0.022 0.000 0.279 402 C C 1.349 176.373 174.990 0.058 0.000 1.427 402 C CA -0.706 58.378 59.018 0.110 0.000 1.778 402 C CB -1.931 26.006 27.740 0.328 0.000 1.842 402 C HN 0.026 nan 8.230 nan 0.000 0.531 403 L N 3.017 124.251 121.223 0.017 0.000 2.349 403 L HA 0.326 4.679 4.340 0.022 0.000 0.275 403 L C 1.076 177.936 176.870 -0.016 0.000 1.115 403 L CA 0.139 54.977 54.840 -0.003 0.000 0.820 403 L CB 1.051 43.106 42.059 -0.005 0.000 1.135 403 L HN 0.404 nan 8.230 nan 0.000 0.445 404 T N -0.634 113.909 114.554 -0.019 0.000 2.816 404 T HA 0.330 4.693 4.350 0.022 0.000 0.282 404 T C 1.218 175.903 174.700 -0.025 0.000 0.993 404 T CA -0.163 61.925 62.100 -0.020 0.000 0.994 404 T CB 1.466 70.322 68.868 -0.020 0.000 1.025 404 T HN 0.631 nan 8.240 nan 0.000 0.529 405 A N 0.533 123.338 122.820 -0.025 0.000 1.940 405 A HA -0.108 4.225 4.320 0.022 0.000 0.219 405 A C 2.478 180.047 177.584 -0.026 0.000 1.176 405 A CA 1.926 53.948 52.037 -0.026 0.000 0.631 405 A CB -0.948 18.038 19.000 -0.024 0.000 0.814 405 A HN 0.958 nan 8.150 nan 0.000 0.446 406 R N -0.352 120.133 120.500 -0.026 0.000 2.081 406 R HA -0.162 4.191 4.340 0.022 0.000 0.235 406 R C 1.466 177.747 176.300 -0.032 0.000 1.131 406 R CA 1.802 57.885 56.100 -0.028 0.000 0.960 406 R CB -0.337 29.946 30.300 -0.027 0.000 0.856 406 R HN 0.467 nan 8.270 nan 0.000 0.436 407 D N 0.433 120.814 120.400 -0.033 0.000 2.104 407 D HA -0.194 4.459 4.640 0.022 0.000 0.194 407 D C 1.977 178.257 176.300 -0.034 0.000 0.994 407 D CA 1.412 55.389 54.000 -0.038 0.000 0.830 407 D CB -0.233 40.543 40.800 -0.040 0.000 0.959 407 D HN 0.440 nan 8.370 nan 0.000 0.452 408 Q N 0.203 119.986 119.800 -0.029 0.000 2.079 408 Q HA -0.128 4.225 4.340 0.022 0.000 0.200 408 Q C 1.657 177.642 176.000 -0.025 0.000 0.974 408 Q CA 1.067 56.855 55.803 -0.025 0.000 0.840 408 Q CB 0.073 28.797 28.738 -0.025 0.000 0.898 408 Q HN 0.252 nan 8.270 nan 0.000 0.430 409 D N 0.151 120.534 120.400 -0.027 0.000 2.117 409 D HA -0.146 4.507 4.640 0.022 0.000 0.198 409 D C 1.760 178.041 176.300 -0.033 0.000 0.982 409 D CA 0.924 54.907 54.000 -0.028 0.000 0.828 409 D CB -0.196 40.588 40.800 -0.027 0.000 0.967 409 D HN 0.158 nan 8.370 nan 0.000 0.464 410 R N 0.549 121.026 120.500 -0.039 0.000 2.073 410 R HA -0.078 4.275 4.340 0.022 0.000 0.234 410 R C 2.378 178.645 176.300 -0.056 0.000 1.134 410 R CA 0.876 56.945 56.100 -0.051 0.000 0.952 410 R CB -0.332 29.935 30.300 -0.055 0.000 0.850 410 R HN 0.165 nan 8.270 nan 0.000 0.433 411 L N 0.184 121.381 121.223 -0.044 0.000 2.093 411 L HA -0.126 4.227 4.340 0.022 0.000 0.208 411 L C 2.754 179.609 176.870 -0.026 0.000 1.085 411 L CA 1.334 56.153 54.840 -0.035 0.000 0.755 411 L CB -0.373 41.672 42.059 -0.024 0.000 0.904 411 L HN 0.220 nan 8.230 nan 0.000 0.435 412 R N -0.048 120.439 120.500 -0.022 0.000 2.083 412 R HA -0.179 4.173 4.340 0.022 0.000 0.237 412 R C 2.438 178.725 176.300 -0.021 0.000 1.137 412 R CA 1.495 57.586 56.100 -0.016 0.000 0.951 412 R CB -0.549 29.742 30.300 -0.015 0.000 0.851 412 R HN 0.369 nan 8.270 nan 0.000 0.434 413 A N 0.347 123.148 122.820 -0.031 0.000 1.902 413 A HA -0.143 4.190 4.320 0.022 0.000 0.217 413 A C 2.200 179.757 177.584 -0.044 0.000 1.181 413 A CA 1.899 53.914 52.037 -0.036 0.000 0.623 413 A CB -0.832 18.142 19.000 -0.043 0.000 0.818 413 A HN 0.282 nan 8.150 nan 0.000 0.443 414 T N -1.028 113.488 114.554 -0.063 0.000 2.720 414 T HA -0.218 4.145 4.350 0.022 0.000 0.268 414 T C 1.941 176.624 174.700 -0.029 0.000 1.037 414 T CA 1.527 63.579 62.100 -0.079 0.000 1.144 414 T CB -0.791 67.996 68.868 -0.134 0.000 0.864 414 T HN 0.602 nan 8.240 nan 0.000 0.444 415 C N 1.330 120.623 119.300 -0.011 0.000 2.429 415 C HA -0.093 4.380 4.460 0.022 0.000 0.277 415 C C 3.008 178.001 174.990 0.005 0.000 1.262 415 C CA 1.400 60.424 59.018 0.010 0.000 1.733 415 C CB -1.416 26.332 27.740 0.014 0.000 2.010 415 C HN 0.573 nan 8.230 nan 0.000 0.483 416 T N 1.048 115.599 114.554 -0.005 0.000 2.746 416 T HA -0.114 4.249 4.350 0.022 0.000 0.267 416 T C 1.616 176.312 174.700 -0.007 0.000 1.039 416 T CA 1.655 63.752 62.100 -0.005 0.000 1.142 416 T CB -0.228 68.634 68.868 -0.010 0.000 0.866 416 T HN 0.516 nan 8.240 nan 0.000 0.444 417 L N 0.154 121.368 121.223 -0.014 0.000 2.179 417 L HA 0.072 4.425 4.340 0.022 0.000 0.208 417 L C 2.207 179.073 176.870 -0.008 0.000 1.096 417 L CA 0.916 55.746 54.840 -0.016 0.000 0.779 417 L CB 0.028 42.069 42.059 -0.029 0.000 0.922 417 L HN 0.161 nan 8.230 nan 0.000 0.443 418 S N -1.507 114.193 115.700 0.000 0.000 2.604 418 S HA 0.428 4.911 4.470 0.022 0.000 0.235 418 S C 0.498 175.118 174.600 0.034 0.000 1.043 418 S CA 0.302 58.511 58.200 0.015 0.000 0.997 418 S CB 1.260 64.473 63.200 0.022 0.000 0.956 418 S HN 0.495 nan 8.310 nan 0.000 0.535 419 G N 2.320 111.140 108.800 0.033 0.000 2.730 419 G HA2 -0.226 3.747 3.960 0.022 0.000 0.686 419 G HA3 -0.226 3.747 3.960 0.022 0.000 0.686 419 G C 0.149 175.088 174.900 0.065 0.000 1.343 419 G CA -0.124 45.003 45.100 0.045 0.000 0.826 419 G HN 0.193 nan 8.290 nan 0.000 0.582 420 N N -0.164 118.576 118.700 0.066 0.000 2.069 420 N HA -0.128 4.625 4.740 0.022 0.000 0.191 420 N C 2.345 177.925 175.510 0.118 0.000 1.031 420 N CA 2.171 55.268 53.050 0.078 0.000 0.852 420 N CB -0.140 38.388 38.487 0.068 0.000 1.018 420 N HN 0.641 nan 8.380 nan 0.000 0.423 421 R N 0.264 120.848 120.500 0.140 0.000 2.082 421 R HA -0.147 4.206 4.340 0.022 0.000 0.234 421 R C 1.023 177.496 176.300 0.289 0.000 1.136 421 R CA 2.081 58.320 56.100 0.231 0.000 0.935 421 R CB -0.396 30.033 30.300 0.214 0.000 0.842 421 R HN 0.320 nan 8.270 nan 0.000 0.430 422 D N -0.487 120.025 120.400 0.185 0.000 2.149 422 D HA -0.122 4.531 4.640 0.022 0.000 0.198 422 D C 1.740 178.195 176.300 0.257 0.000 0.990 422 D CA 1.704 55.803 54.000 0.164 0.000 0.839 422 D CB -0.357 40.509 40.800 0.110 0.000 0.948 422 D HN 0.324 nan 8.370 nan 0.000 0.460 423 T N 0.816 115.497 114.554 0.211 0.000 2.867 423 T HA -0.017 4.346 4.350 0.022 0.000 0.268 423 T C 2.194 176.955 174.700 0.101 0.000 1.057 423 T CA 0.231 62.448 62.100 0.195 0.000 1.136 423 T CB -0.117 68.805 68.868 0.090 0.000 0.874 423 T HN 0.140 nan 8.240 nan 0.000 0.466 424 L N -0.691 120.571 121.223 0.066 0.000 2.042 424 L HA -0.139 4.214 4.340 0.022 0.000 0.210 424 L C 2.399 179.058 176.870 -0.351 0.000 1.076 424 L CA 1.503 56.219 54.840 -0.208 0.000 0.749 424 L CB -0.432 41.661 42.059 0.057 0.000 0.893 424 L HN 0.394 nan 8.230 nan 0.000 0.432 425 W N 0.364 121.583 121.300 -0.135 0.000 2.318 425 W HA -0.247 4.426 4.660 0.021 0.000 0.313 425 W C 2.829 179.179 176.519 -0.282 0.000 1.221 425 W CA 1.898 59.092 57.345 -0.252 0.000 1.266 425 W CB -0.254 28.929 29.460 -0.461 0.000 1.150 425 W HN 0.190 nan 8.180 nan 0.000 0.496 426 H N -0.620 118.525 119.070 0.125 0.000 2.389 426 H HA -0.147 4.422 4.556 0.021 0.000 0.299 426 H C 2.090 177.286 175.328 -0.220 0.000 1.081 426 H CA 1.686 57.734 56.048 -0.001 0.000 1.345 426 H CB -0.952 28.870 29.762 0.100 0.000 1.393 426 H HN 0.222 nan 8.280 nan 0.000 0.520 427 L N 0.781 121.893 121.223 -0.185 0.000 1.989 427 L HA -0.194 4.159 4.340 0.022 0.000 0.211 427 L C 2.020 178.690 176.870 -0.334 0.000 1.071 427 L CA 1.629 56.294 54.840 -0.291 0.000 0.749 427 L CB -0.940 40.872 42.059 -0.412 0.000 0.890 427 L HN -0.045 nan 8.230 nan 0.000 0.431 428 F N -0.054 119.718 119.950 -0.297 0.000 2.146 428 F HA -0.131 4.409 4.527 0.021 0.000 0.298 428 F C 2.558 178.015 175.800 -0.572 0.000 1.096 428 F CA 1.326 59.067 58.000 -0.433 0.000 1.275 428 F CB -1.719 37.110 39.000 -0.285 0.000 1.008 428 F HN 0.302 nan 8.300 nan 0.000 0.480 429 N N 0.023 118.429 118.700 -0.490 0.000 2.104 429 N HA -0.169 4.584 4.740 0.022 0.000 0.190 429 N C 1.645 176.818 175.510 -0.561 0.000 1.024 429 N CA 2.155 54.786 53.050 -0.698 0.000 0.853 429 N CB -0.423 37.514 38.487 -0.917 0.000 1.008 429 N HN 0.179 nan 8.380 nan 0.000 0.424 430 T N 0.750 115.072 114.554 -0.387 0.000 2.770 430 T HA 0.002 4.365 4.350 0.022 0.000 0.263 430 T C 1.940 176.415 174.700 -0.375 0.000 1.039 430 T CA 0.828 62.751 62.100 -0.295 0.000 1.142 430 T CB -0.335 68.431 68.868 -0.170 0.000 0.868 430 T HN 0.149 nan 8.240 nan 0.000 0.435 431 L N 1.325 122.288 121.223 -0.434 0.000 2.021 431 L HA -0.263 4.090 4.340 0.022 0.000 0.215 431 L C 2.841 179.104 176.870 -1.011 0.000 1.074 431 L CA 1.781 56.304 54.840 -0.530 0.000 0.760 431 L CB -0.645 41.097 42.059 -0.528 0.000 0.889 431 L HN 0.441 nan 8.230 nan 0.000 0.433 432 Q N -0.096 118.881 119.800 -1.372 0.000 2.437 432 Q HA -0.152 4.201 4.340 0.022 0.000 0.210 432 Q C 1.640 177.242 176.000 -0.663 0.000 0.972 432 Q CA 1.107 56.013 55.803 -1.495 0.000 0.903 432 Q CB -0.292 27.556 28.738 -1.484 0.000 0.967 432 Q HN 0.391 nan 8.270 nan 0.000 0.486 433 R N 0.259 120.471 120.500 -0.480 0.000 2.310 433 R HA 0.215 4.568 4.340 0.022 0.000 0.202 433 R C -0.109 176.118 176.300 -0.122 0.000 0.933 433 R CA -0.035 55.918 56.100 -0.246 0.000 1.054 433 R CB 0.345 30.516 30.300 -0.216 0.000 0.985 433 R HN 0.065 nan 8.270 nan 0.000 0.489 434 R N 1.403 121.851 120.500 -0.086 0.000 2.711 434 R HA 0.368 4.721 4.340 0.022 0.000 0.284 434 R C -2.602 173.813 176.300 0.192 0.000 0.968 434 R CA -2.594 53.534 56.100 0.046 0.000 0.924 434 R CB 1.149 31.476 30.300 0.046 0.000 1.162 434 R HN -0.100 nan 8.270 nan 0.000 0.465 435 P HA 0.068 nan 4.420 nan 0.000 0.271 435 P C 0.438 177.849 177.300 0.186 0.000 1.216 435 P CA 0.205 63.400 63.100 0.158 0.000 0.771 435 P CB 0.536 32.297 31.700 0.101 0.000 0.864 436 G N 3.345 112.210 108.800 0.109 0.000 2.225 436 G HA2 -0.238 3.735 3.960 0.022 0.000 0.267 436 G HA3 -0.238 3.735 3.960 0.022 0.000 0.267 436 G C 0.822 175.723 174.900 0.002 0.000 1.024 436 G CA 0.345 45.430 45.100 -0.024 0.000 0.784 436 G HN 0.738 nan 8.290 nan 0.000 0.507 437 W N -0.800 120.515 121.300 0.025 0.000 2.402 437 W HA -0.006 4.667 4.660 0.021 0.000 0.286 437 W C 1.313 177.858 176.519 0.043 0.000 1.221 437 W CA 1.195 58.584 57.345 0.074 0.000 1.257 437 W CB -1.117 28.353 29.460 0.017 0.000 1.120 437 W HN 0.219 nan 8.180 nan 0.000 0.551 438 V N 1.936 121.318 119.914 -0.887 0.000 2.379 438 V HA -0.271 3.862 4.120 0.022 0.000 0.245 438 V C 2.430 178.210 176.094 -0.522 0.000 1.044 438 V CA 2.467 64.151 62.300 -1.027 0.000 1.036 438 V CB -0.949 29.788 31.823 -1.809 0.000 0.664 438 V HN -0.028 nan 8.190 nan 0.000 0.453 439 E N -0.399 119.505 120.200 -0.495 0.000 2.058 439 E HA -0.207 4.156 4.350 0.022 0.000 0.194 439 E C 2.103 178.637 176.600 -0.110 0.000 0.997 439 E CA 1.686 57.898 56.400 -0.314 0.000 0.801 439 E CB -0.402 29.083 29.700 -0.359 0.000 0.746 439 E HN 0.674 nan 8.360 nan 0.000 0.450 440 Y N -0.932 119.384 120.300 0.026 0.000 2.242 440 Y HA -0.115 4.448 4.550 0.021 0.000 0.291 440 Y C 2.026 178.047 175.900 0.201 0.000 1.137 440 Y CA 0.543 58.715 58.100 0.120 0.000 1.181 440 Y CB -0.583 37.973 38.460 0.160 0.000 0.989 440 Y HN 0.094 nan 8.280 nan 0.000 0.527 441 F N 0.240 120.319 119.950 0.215 0.000 2.134 441 F HA -0.190 4.350 4.527 0.022 0.000 0.299 441 F C 2.063 177.931 175.800 0.113 0.000 1.097 441 F CA 1.049 59.173 58.000 0.205 0.000 1.264 441 F CB -0.789 38.377 39.000 0.277 0.000 1.001 441 F HN -0.046 nan 8.300 nan 0.000 0.479 442 I N 0.125 120.652 120.570 -0.072 0.000 2.163 442 I HA -0.345 3.837 4.170 0.022 0.000 0.243 442 I C 2.703 178.748 176.117 -0.120 0.000 1.085 442 I CA 1.366 62.563 61.300 -0.172 0.000 1.347 442 I CB -1.022 36.902 38.000 -0.128 0.000 1.044 442 I HN 0.192 nan 8.210 nan 0.000 0.408 443 A N 0.725 123.535 122.820 -0.016 0.000 1.883 443 A HA -0.233 4.100 4.320 0.022 0.000 0.217 443 A C 2.529 180.056 177.584 -0.095 0.000 1.186 443 A CA 2.163 54.200 52.037 -0.001 0.000 0.624 443 A CB -0.961 18.128 19.000 0.149 0.000 0.822 443 A HN 0.460 nan 8.150 nan 0.000 0.444 444 A N -0.526 122.293 122.820 -0.002 0.000 1.930 444 A HA 0.016 4.349 4.320 0.022 0.000 0.217 444 A C 2.176 179.663 177.584 -0.162 0.000 1.175 444 A CA 1.427 53.450 52.037 -0.022 0.000 0.627 444 A CB -0.558 18.609 19.000 0.279 0.000 0.815 444 A HN 0.476 nan 8.150 nan 0.000 0.443 445 L N -0.913 120.190 121.223 -0.201 0.000 2.017 445 L HA -0.201 4.152 4.340 0.022 0.000 0.208 445 L C 2.867 179.623 176.870 -0.191 0.000 1.073 445 L CA 1.570 56.282 54.840 -0.214 0.000 0.745 445 L CB -0.502 41.359 42.059 -0.329 0.000 0.894 445 L HN 0.350 nan 8.230 nan 0.000 0.432 446 R N -0.074 120.307 120.500 -0.198 0.000 2.081 446 R HA -0.114 4.239 4.340 0.022 0.000 0.235 446 R C 2.367 178.520 176.300 -0.246 0.000 1.131 446 R CA 1.277 57.270 56.100 -0.178 0.000 0.960 446 R CB -0.875 29.342 30.300 -0.138 0.000 0.856 446 R HN 0.440 nan 8.270 nan 0.000 0.436 447 G N 0.553 109.083 108.800 -0.449 0.000 2.450 447 G HA2 -0.249 3.723 3.960 0.022 0.000 0.220 447 G HA3 -0.249 3.723 3.960 0.022 0.000 0.220 447 G C 1.093 175.746 174.900 -0.412 0.000 1.130 447 G CA 0.784 45.435 45.100 -0.749 0.000 0.760 447 G HN 0.362 nan 8.290 nan 0.000 0.557 448 C N 0.641 119.785 119.300 -0.260 0.000 2.625 448 C HA 0.344 4.817 4.460 0.022 0.000 0.285 448 C C 1.012 175.968 174.990 -0.057 0.000 1.279 448 C CA -0.391 58.584 59.018 -0.071 0.000 1.698 448 C CB -1.373 26.363 27.740 -0.006 0.000 1.821 448 C HN 0.686 nan 8.230 nan 0.000 0.600 449 E N -0.531 119.617 120.200 -0.087 0.000 2.791 449 E HA -0.218 4.145 4.350 0.022 0.000 0.271 449 E C -0.335 176.229 176.600 -0.060 0.000 1.044 449 E CA 0.292 56.654 56.400 -0.063 0.000 0.814 449 E CB -1.470 28.209 29.700 -0.036 0.000 1.400 449 E HN 0.668 nan 8.360 nan 0.000 0.423 450 L N 0.920 122.097 121.223 -0.077 0.000 2.701 450 L HA 0.171 4.524 4.340 0.022 0.000 0.237 450 L C 1.510 178.322 176.870 -0.096 0.000 1.204 450 L CA -0.447 54.346 54.840 -0.078 0.000 1.109 450 L CB 0.556 42.572 42.059 -0.071 0.000 1.409 450 L HN -0.019 nan 8.230 nan 0.000 0.428 451 V N -0.220 119.645 119.914 -0.081 0.000 2.358 451 V HA -0.220 3.913 4.120 0.022 0.000 0.246 451 V C 1.864 177.912 176.094 -0.076 0.000 1.047 451 V CA 1.709 63.962 62.300 -0.077 0.000 1.035 451 V CB -0.176 31.611 31.823 -0.060 0.000 0.658 451 V HN 0.641 nan 8.190 nan 0.000 0.452 452 D N -0.084 120.271 120.400 -0.074 0.000 2.144 452 D HA -0.132 4.521 4.640 0.022 0.000 0.199 452 D C 1.999 178.243 176.300 -0.093 0.000 0.984 452 D CA 0.987 54.943 54.000 -0.073 0.000 0.834 452 D CB -0.170 40.588 40.800 -0.070 0.000 0.955 452 D HN 0.240 nan 8.370 nan 0.000 0.465 453 L N 1.092 122.238 121.223 -0.129 0.000 2.027 453 L HA -0.047 4.306 4.340 0.022 0.000 0.206 453 L C 2.357 179.167 176.870 -0.100 0.000 1.074 453 L CA 1.321 56.057 54.840 -0.173 0.000 0.745 453 L CB -1.117 40.806 42.059 -0.228 0.000 0.898 453 L HN -0.056 nan 8.230 nan 0.000 0.433 454 A N -0.793 121.953 122.820 -0.124 0.000 1.892 454 A HA -0.262 4.071 4.320 0.022 0.000 0.218 454 A C 2.038 179.575 177.584 -0.079 0.000 1.188 454 A CA 2.130 54.089 52.037 -0.130 0.000 0.631 454 A CB -0.781 18.138 19.000 -0.134 0.000 0.822 454 A HN 0.459 nan 8.150 nan 0.000 0.447 455 D N -0.940 119.421 120.400 -0.064 0.000 2.144 455 D HA -0.137 4.516 4.640 0.022 0.000 0.200 455 D C 1.940 178.218 176.300 -0.037 0.000 0.978 455 D CA 1.414 55.387 54.000 -0.045 0.000 0.833 455 D CB -0.330 40.445 40.800 -0.042 0.000 0.961 455 D HN 0.788 nan 8.370 nan 0.000 0.470 456 E N 0.606 120.788 120.200 -0.030 0.000 2.077 456 E HA -0.142 4.221 4.350 0.022 0.000 0.193 456 E C 1.983 178.563 176.600 -0.033 0.000 0.989 456 E CA 0.911 57.300 56.400 -0.018 0.000 0.800 456 E CB 0.114 29.832 29.700 0.029 0.000 0.746 456 E HN 0.005 nan 8.360 nan 0.000 0.452 457 V N 1.520 121.464 119.914 0.050 0.000 2.295 457 V HA -0.269 3.864 4.120 0.022 0.000 0.246 457 V C 2.584 178.680 176.094 0.002 0.000 1.049 457 V CA 1.858 64.194 62.300 0.059 0.000 1.024 457 V CB -0.915 30.971 31.823 0.106 0.000 0.648 457 V HN 0.490 nan 8.190 nan 0.000 0.447 458 A N -0.512 122.303 122.820 -0.007 0.000 1.940 458 A HA -0.263 4.070 4.320 0.022 0.000 0.219 458 A C 2.573 180.176 177.584 0.032 0.000 1.176 458 A CA 2.346 54.403 52.037 0.033 0.000 0.631 458 A CB -0.804 18.199 19.000 0.006 0.000 0.814 458 A HN 0.511 nan 8.150 nan 0.000 0.446 459 S N -0.719 114.965 115.700 -0.026 0.000 2.368 459 S HA -0.118 4.365 4.470 0.022 0.000 0.225 459 S C 1.872 176.427 174.600 -0.075 0.000 1.030 459 S CA 1.687 59.857 58.200 -0.051 0.000 0.999 459 S CB -0.448 62.708 63.200 -0.072 0.000 0.844 459 S HN 0.300 nan 8.310 nan 0.000 0.459 460 V N 0.593 120.424 119.914 -0.139 0.000 2.453 460 V HA -0.055 4.078 4.120 0.022 0.000 0.247 460 V C 2.121 178.220 176.094 0.008 0.000 1.048 460 V CA 1.756 63.961 62.300 -0.158 0.000 1.049 460 V CB -0.904 30.679 31.823 -0.400 0.000 0.672 460 V HN 0.688 nan 8.190 nan 0.000 0.457 461 Y N 1.068 121.309 120.300 -0.099 0.000 2.421 461 Y HA -0.026 4.536 4.550 0.021 0.000 0.292 461 Y C 1.740 177.610 175.900 -0.050 0.000 1.136 461 Y CA 0.619 58.672 58.100 -0.078 0.000 1.255 461 Y CB -0.316 38.073 38.460 -0.118 0.000 0.991 461 Y HN 0.348 nan 8.280 nan 0.000 0.552 462 Q N 0.000 119.750 119.800 -0.084 0.000 2.315 462 Q HA 0.000 4.353 4.340 0.022 0.000 0.214 462 Q CA 0.000 55.715 55.803 -0.147 0.000 1.022 462 Q CB 0.000 28.701 28.738 -0.062 0.000 1.108 462 Q HN 0.000 nan 8.270 nan 0.000 0.481