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 3a13_1_B DATA FIRST_RESID 8 DATA SEQUENCE IYDYYVDKGY EPSKKRDIIA VFRVTPAEGY TIEQAAGAVA AESSTGTWTT DATA SEQUENCE LYPWYEQERW ADLSAKAYDF HDMGDGSWIV RIAYPFHAFE EANLPGLLAS DATA SEQUENCE IAGNIFGMKR VKGLRLEDLY FPEKLIREFD GPAFGIEGVR KMLEIKDRPI DATA SEQUENCE YGVVPKPKVG YSPEEFEKLA YDLLSNGADY MXDDENLTSP WYNRFEERAE DATA SEQUENCE IMAKIIDKVE NETGEKKTWF ANITADLLEM EQRLEVLADL GLKHAMVDVV DATA SEQUENCE ITGWGALRYI RDLAADYGLA IHGHRAMHAA FTRNPYHGIS MFVLAKLYRL DATA SEQUENCE IGIDQLHVGT AGAGKLEGER DITIQNARIL RESHYKPDEN DVFHLEQKFY DATA SEQUENCE SIKAAFPTSS GGLHPGNIQP VIEALGTDIV LQLGGGTLGH PDGPAAGARA DATA SEQUENCE VRQAIDAIMQ GIPLDEYAKT HKELARALEK WGHVTPV 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.136 176.117 0.032 0.000 1.063 8 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 8 I CB 0.000 37.906 38.000 -0.156 0.000 1.214 9 Y N 2.813 123.234 120.300 0.202 0.000 2.529 9 Y HA 0.327 4.877 4.550 0.001 0.000 0.290 9 Y C 2.424 178.512 175.900 0.313 0.000 1.177 9 Y CA 1.080 59.360 58.100 0.299 0.000 1.305 9 Y CB -0.989 37.599 38.460 0.214 0.000 1.047 9 Y HN 0.693 nan 8.280 nan 0.000 0.522 10 D N -0.687 119.908 120.400 0.325 0.000 2.411 10 D HA -0.252 4.388 4.640 0.001 0.000 0.226 10 D C 1.619 178.039 176.300 0.201 0.000 0.988 10 D CA 0.914 55.047 54.000 0.222 0.000 0.938 10 D CB -0.954 39.928 40.800 0.137 0.000 0.883 10 D HN 0.596 nan 8.370 nan 0.000 0.525 11 Y N -0.445 119.923 120.300 0.112 0.000 2.242 11 Y HA -0.052 4.498 4.550 0.001 0.000 0.291 11 Y C 1.312 177.124 175.900 -0.147 0.000 1.137 11 Y CA 1.199 59.269 58.100 -0.050 0.000 1.181 11 Y CB -0.102 38.281 38.460 -0.128 0.000 0.989 11 Y HN 0.330 nan 8.280 nan 0.000 0.527 12 Y N -0.228 120.063 120.300 -0.016 0.000 2.477 12 Y HA 0.236 4.786 4.550 0.001 0.000 0.303 12 Y C -0.067 175.764 175.900 -0.115 0.000 1.202 12 Y CA -0.243 57.764 58.100 -0.155 0.000 1.282 12 Y CB -0.042 38.408 38.460 -0.017 0.000 1.071 12 Y HN -0.207 nan 8.280 nan 0.000 0.510 13 V N 0.808 120.744 119.914 0.037 0.000 2.417 13 V HA 0.302 4.422 4.120 0.001 0.000 0.291 13 V C -0.733 175.373 176.094 0.021 0.000 1.024 13 V CA -0.738 61.614 62.300 0.086 0.000 0.861 13 V CB 1.845 33.738 31.823 0.117 0.000 0.985 13 V HN 0.024 nan 8.190 nan 0.000 0.436 14 D N 3.426 123.878 120.400 0.085 0.000 2.337 14 D HA 0.242 4.882 4.640 0.001 0.000 0.238 14 D C 0.641 177.064 176.300 0.204 0.000 1.331 14 D CA -0.443 53.606 54.000 0.082 0.000 0.967 14 D CB 1.269 42.071 40.800 0.003 0.000 1.382 14 D HN 0.451 nan 8.370 nan 0.000 0.549 15 K N 0.557 121.062 120.400 0.175 0.000 2.515 15 K HA 0.059 4.380 4.320 0.001 0.000 0.196 15 K C 1.528 178.242 176.600 0.191 0.000 1.038 15 K CA 0.639 57.054 56.287 0.213 0.000 0.967 15 K CB 0.507 33.068 32.500 0.102 0.000 0.780 15 K HN 0.307 nan 8.250 nan 0.000 0.483 16 G N -0.060 108.835 108.800 0.158 0.000 3.020 16 G HA2 -0.104 3.857 3.960 0.001 0.000 0.217 16 G HA3 -0.104 3.857 3.960 0.001 0.000 0.217 16 G C -0.115 174.864 174.900 0.132 0.000 1.144 16 G CA -0.303 44.870 45.100 0.121 0.000 0.760 16 G HN 0.174 nan 8.290 nan 0.000 0.548 17 Y N 1.659 121.988 120.300 0.049 0.000 2.442 17 Y HA 0.422 4.973 4.550 0.001 0.000 0.330 17 Y C -0.184 175.670 175.900 -0.076 0.000 1.129 17 Y CA -0.672 57.414 58.100 -0.023 0.000 1.365 17 Y CB 0.782 39.211 38.460 -0.051 0.000 1.233 17 Y HN 0.019 nan 8.280 nan 0.000 0.529 18 E N 8.211 127.930 120.200 -0.801 0.000 2.113 18 E HA 0.331 4.681 4.350 0.001 0.000 0.273 18 E C -2.491 173.445 176.600 -1.107 0.000 0.924 18 E CA -2.421 53.551 56.400 -0.714 0.000 0.764 18 E CB 0.810 30.287 29.700 -0.372 0.000 1.104 18 E HN 0.409 nan 8.360 nan 0.000 0.406 19 P HA -0.029 nan 4.420 nan 0.000 0.268 19 P C -0.554 176.574 177.300 -0.287 0.000 1.205 19 P CA -0.242 62.546 63.100 -0.520 0.000 0.771 19 P CB 1.177 32.607 31.700 -0.450 0.000 0.858 20 S N 2.062 117.700 115.700 -0.103 0.000 2.439 20 S HA 0.133 4.604 4.470 0.001 0.000 0.282 20 S C 1.187 175.829 174.600 0.071 0.000 1.170 20 S CA -0.570 57.621 58.200 -0.014 0.000 1.054 20 S CB 0.018 63.248 63.200 0.050 0.000 0.956 20 S HN 0.263 nan 8.310 nan 0.000 0.490 21 K N 3.083 123.512 120.400 0.050 0.000 2.211 21 K HA -0.045 4.275 4.320 0.001 0.000 0.204 21 K C 1.437 178.199 176.600 0.271 0.000 1.047 21 K CA 1.070 57.434 56.287 0.129 0.000 0.935 21 K CB 0.056 32.606 32.500 0.083 0.000 0.728 21 K HN 0.448 nan 8.250 nan 0.000 0.452 22 K N 0.156 120.670 120.400 0.190 0.000 2.323 22 K HA 0.042 4.362 4.320 0.001 0.000 0.197 22 K C 1.473 178.217 176.600 0.240 0.000 1.043 22 K CA 0.839 57.234 56.287 0.179 0.000 0.997 22 K CB 0.409 32.982 32.500 0.120 0.000 0.807 22 K HN 0.210 nan 8.250 nan 0.000 0.497 23 R N -0.026 120.648 120.500 0.290 0.000 2.453 23 R HA 0.181 4.521 4.340 0.001 0.000 0.233 23 R C -0.374 176.173 176.300 0.412 0.000 0.895 23 R CA -0.231 56.129 56.100 0.433 0.000 1.028 23 R CB 0.767 31.234 30.300 0.277 0.000 1.255 23 R HN -0.058 nan 8.270 nan 0.000 0.571 24 D N 1.573 122.180 120.400 0.345 0.000 2.198 24 D HA 0.289 4.929 4.640 0.001 0.000 0.245 24 D C -0.175 176.396 176.300 0.452 0.000 1.079 24 D CA -0.307 53.904 54.000 0.353 0.000 0.854 24 D CB 1.728 42.693 40.800 0.276 0.000 1.148 24 D HN -0.045 nan 8.370 nan 0.000 0.456 25 I N 2.397 123.242 120.570 0.459 0.000 2.474 25 I HA 0.213 4.384 4.170 0.001 0.000 0.287 25 I C 0.329 176.772 176.117 0.543 0.000 1.048 25 I CA -0.220 61.364 61.300 0.473 0.000 1.383 25 I CB 0.756 38.964 38.000 0.346 0.000 1.412 25 I HN 0.105 nan 8.210 nan 0.000 0.531 26 I N 5.786 126.675 120.570 0.531 0.000 2.410 26 I HA 0.476 4.646 4.170 0.001 0.000 0.286 26 I C -0.050 176.243 176.117 0.294 0.000 1.009 26 I CA -0.601 60.971 61.300 0.452 0.000 1.111 26 I CB 1.705 39.933 38.000 0.379 0.000 1.262 26 I HN 0.570 nan 8.210 nan 0.000 0.443 27 A N 6.594 129.576 122.820 0.271 0.000 2.301 27 A HA 0.696 5.016 4.320 0.001 0.000 0.298 27 A C -0.395 177.060 177.584 -0.215 0.000 1.185 27 A CA -0.427 51.558 52.037 -0.088 0.000 0.830 27 A CB 0.838 19.723 19.000 -0.192 0.000 1.112 27 A HN 0.479 nan 8.150 nan 0.000 0.508 28 V N 3.372 123.087 119.914 -0.332 0.000 2.347 28 V HA 0.454 4.575 4.120 0.001 0.000 0.280 28 V C -0.909 174.979 176.094 -0.343 0.000 1.021 28 V CA -0.053 62.115 62.300 -0.221 0.000 0.847 28 V CB 0.274 32.039 31.823 -0.097 0.000 0.990 28 V HN 0.691 nan 8.190 nan 0.000 0.444 29 F N 3.253 123.215 119.950 0.020 0.000 2.495 29 F HA 0.596 5.123 4.527 0.001 0.000 0.327 29 F C 0.396 176.238 175.800 0.070 0.000 1.103 29 F CA -0.825 57.200 58.000 0.041 0.000 0.949 29 F CB 1.830 40.832 39.000 0.004 0.000 1.142 29 F HN 0.308 nan 8.300 nan 0.000 0.457 30 R N 2.652 123.344 120.500 0.320 0.000 2.196 30 R HA 0.616 4.957 4.340 0.001 0.000 0.340 30 R C -1.699 174.783 176.300 0.304 0.000 1.043 30 R CA -0.260 56.011 56.100 0.285 0.000 0.883 30 R CB 0.501 30.945 30.300 0.240 0.000 1.078 30 R HN 0.547 nan 8.270 nan 0.000 0.462 31 V N 4.102 124.188 119.914 0.286 0.000 2.398 31 V HA 0.309 4.430 4.120 0.001 0.000 0.286 31 V C -0.130 176.139 176.094 0.292 0.000 1.026 31 V CA -0.612 61.827 62.300 0.232 0.000 0.868 31 V CB 1.897 33.800 31.823 0.133 0.000 0.982 31 V HN 0.759 nan 8.190 nan 0.000 0.443 32 T N 7.312 122.018 114.554 0.253 0.000 2.821 32 T HA 0.376 4.726 4.350 0.001 0.000 0.307 32 T C -2.654 172.142 174.700 0.160 0.000 1.034 32 T CA -1.259 60.982 62.100 0.235 0.000 0.953 32 T CB 1.376 70.369 68.868 0.208 0.000 0.968 32 T HN 0.399 nan 8.240 nan 0.000 0.462 33 P HA 0.285 nan 4.420 nan 0.000 0.268 33 P C -0.202 177.179 177.300 0.134 0.000 1.204 33 P CA -0.325 62.848 63.100 0.122 0.000 0.768 33 P CB 0.404 32.190 31.700 0.143 0.000 0.842 34 A N 2.482 125.374 122.820 0.119 0.000 2.429 34 A HA 0.102 4.422 4.320 0.001 0.000 0.242 34 A C 0.521 178.246 177.584 0.234 0.000 1.088 34 A CA -0.010 52.119 52.037 0.153 0.000 0.784 34 A CB -0.340 18.738 19.000 0.129 0.000 1.038 34 A HN 0.501 nan 8.150 nan 0.000 0.501 35 E N -0.178 120.122 120.200 0.167 0.000 2.480 35 E HA 0.363 4.713 4.350 0.001 0.000 0.258 35 E C 1.098 177.758 176.600 0.099 0.000 0.984 35 E CA 1.623 58.094 56.400 0.117 0.000 0.930 35 E CB -0.140 29.601 29.700 0.069 0.000 0.936 35 E HN 1.645 nan 8.360 nan 0.000 0.466 36 G N 3.169 111.971 108.800 0.004 0.000 2.176 36 G HA2 -0.255 3.706 3.960 0.001 0.000 0.232 36 G HA3 -0.255 3.706 3.960 0.001 0.000 0.232 36 G C -0.532 174.127 174.900 -0.401 0.000 0.986 36 G CA 0.143 45.121 45.100 -0.203 0.000 0.643 36 G HN 0.428 nan 8.290 nan 0.000 0.522 37 Y N 1.248 121.567 120.300 0.032 0.000 2.425 37 Y HA 0.596 5.146 4.550 0.001 0.000 0.344 37 Y C 0.987 176.894 175.900 0.011 0.000 0.969 37 Y CA -0.195 57.921 58.100 0.027 0.000 1.052 37 Y CB 1.797 40.277 38.460 0.032 0.000 1.215 37 Y HN 0.288 nan 8.280 nan 0.000 0.451 38 T N -0.767 113.862 114.554 0.125 0.000 2.868 38 T HA 0.127 4.477 4.350 0.001 0.000 0.292 38 T C 1.079 175.757 174.700 -0.036 0.000 1.028 38 T CA -0.518 61.592 62.100 0.017 0.000 1.059 38 T CB 0.918 69.765 68.868 -0.034 0.000 0.991 38 T HN 0.629 nan 8.240 nan 0.000 0.531 39 I N 0.947 121.384 120.570 -0.223 0.000 2.264 39 I HA -0.082 4.088 4.170 0.001 0.000 0.248 39 I C 2.170 178.205 176.117 -0.136 0.000 1.111 39 I CA 1.546 62.642 61.300 -0.340 0.000 1.382 39 I CB -0.802 36.538 38.000 -1.100 0.000 1.060 39 I HN 0.809 nan 8.210 nan 0.000 0.418 40 E N 0.087 120.167 120.200 -0.201 0.000 2.077 40 E HA -0.257 4.093 4.350 0.001 0.000 0.193 40 E C 2.231 178.852 176.600 0.036 0.000 0.989 40 E CA 1.508 57.849 56.400 -0.098 0.000 0.800 40 E CB -0.259 29.317 29.700 -0.205 0.000 0.746 40 E HN 0.620 nan 8.360 nan 0.000 0.452 41 Q N -0.393 119.439 119.800 0.053 0.000 2.119 41 Q HA -0.045 4.295 4.340 0.001 0.000 0.201 41 Q C 2.146 178.178 176.000 0.054 0.000 0.972 41 Q CA 1.291 57.174 55.803 0.134 0.000 0.847 41 Q CB -0.095 28.790 28.738 0.246 0.000 0.903 41 Q HN 0.308 nan 8.270 nan 0.000 0.433 42 A N 0.885 123.707 122.820 0.004 0.000 1.872 42 A HA -0.029 4.291 4.320 0.001 0.000 0.214 42 A C 2.263 179.771 177.584 -0.126 0.000 1.187 42 A CA 1.385 53.369 52.037 -0.088 0.000 0.614 42 A CB -0.754 18.215 19.000 -0.051 0.000 0.826 42 A HN 0.373 nan 8.150 nan 0.000 0.442 43 A N -0.438 122.353 122.820 -0.048 0.000 1.969 43 A HA 0.149 4.470 4.320 0.001 0.000 0.218 43 A C 2.342 179.874 177.584 -0.086 0.000 1.169 43 A CA 1.833 53.829 52.037 -0.069 0.000 0.635 43 A CB -1.252 17.770 19.000 0.037 0.000 0.810 43 A HN 0.684 nan 8.150 nan 0.000 0.445 44 G N -0.484 108.305 108.800 -0.019 0.000 2.402 44 G HA2 0.031 3.991 3.960 0.001 0.000 0.216 44 G HA3 0.031 3.991 3.960 0.001 0.000 0.216 44 G C 1.727 176.448 174.900 -0.298 0.000 1.162 44 G CA 1.303 46.407 45.100 0.007 0.000 0.777 44 G HN 0.758 nan 8.290 nan 0.000 0.539 45 A N 0.100 122.590 122.820 -0.550 0.000 1.933 45 A HA 0.104 4.424 4.320 0.001 0.000 0.218 45 A C 2.593 179.798 177.584 -0.631 0.000 1.175 45 A CA 1.752 53.167 52.037 -1.037 0.000 0.628 45 A CB -0.552 17.953 19.000 -0.824 0.000 0.814 45 A HN 0.244 nan 8.150 nan 0.000 0.444 46 V N -0.182 119.463 119.914 -0.448 0.000 2.307 46 V HA -0.227 3.893 4.120 0.001 0.000 0.245 46 V C 3.060 178.942 176.094 -0.353 0.000 1.045 46 V CA 1.883 63.926 62.300 -0.428 0.000 1.024 46 V CB -1.194 30.317 31.823 -0.520 0.000 0.651 46 V HN 0.605 nan 8.190 nan 0.000 0.449 47 A N -0.116 122.521 122.820 -0.305 0.000 1.933 47 A HA -0.121 4.199 4.320 0.001 0.000 0.218 47 A C 2.385 179.700 177.584 -0.449 0.000 1.175 47 A CA 2.165 54.050 52.037 -0.253 0.000 0.628 47 A CB -0.673 18.241 19.000 -0.143 0.000 0.814 47 A HN 0.568 nan 8.150 nan 0.000 0.444 48 A N -0.797 121.568 122.820 -0.757 0.000 1.872 48 A HA -0.085 4.236 4.320 0.001 0.000 0.214 48 A C 1.970 179.292 177.584 -0.437 0.000 1.187 48 A CA 1.500 52.889 52.037 -1.079 0.000 0.614 48 A CB -0.407 18.055 19.000 -0.897 0.000 0.826 48 A HN 0.384 nan 8.150 nan 0.000 0.442 49 E N 0.486 120.494 120.200 -0.320 0.000 2.204 49 E HA -0.105 4.246 4.350 0.001 0.000 0.194 49 E C 2.127 178.676 176.600 -0.087 0.000 0.989 49 E CA 1.333 57.640 56.400 -0.155 0.000 0.824 49 E CB -0.211 29.388 29.700 -0.169 0.000 0.756 49 E HN 0.722 nan 8.360 nan 0.000 0.477 50 S N -0.875 114.781 115.700 -0.072 0.000 2.575 50 S HA 0.074 4.545 4.470 0.001 0.000 0.215 50 S C 1.418 176.129 174.600 0.185 0.000 0.966 50 S CA 0.467 58.712 58.200 0.075 0.000 0.911 50 S CB 0.246 63.550 63.200 0.172 0.000 0.780 50 S HN 0.165 nan 8.310 nan 0.000 0.514 51 S N 1.722 117.461 115.700 0.065 0.000 3.697 51 S HA 0.220 4.691 4.470 0.001 0.000 0.184 51 S C 1.169 175.766 174.600 -0.006 0.000 1.045 51 S CA 0.453 58.681 58.200 0.046 0.000 1.330 51 S CB -0.274 62.946 63.200 0.034 0.000 1.393 51 S HN 0.427 nan 8.310 nan 0.000 0.855 52 T N -0.188 114.369 114.554 0.005 0.000 3.163 52 T HA 0.513 4.864 4.350 0.001 0.000 0.252 52 T C 0.823 175.709 174.700 0.309 0.000 1.056 52 T CA 0.148 62.291 62.100 0.070 0.000 0.947 52 T CB -0.410 68.302 68.868 -0.261 0.000 1.016 52 T HN 0.743 nan 8.240 nan 0.000 0.554 53 G N 0.117 109.022 108.800 0.175 0.000 2.532 53 G HA2 0.573 4.534 3.960 0.001 0.000 0.291 53 G HA3 0.573 4.534 3.960 0.001 0.000 0.291 53 G C -0.917 174.122 174.900 0.232 0.000 1.349 53 G CA -0.502 44.754 45.100 0.259 0.000 1.038 53 G HN 0.445 nan 8.290 nan 0.000 0.518 54 T N -1.502 113.218 114.554 0.276 0.000 2.893 54 T HA 0.253 4.604 4.350 0.001 0.000 0.337 54 T C 0.157 174.977 174.700 0.200 0.000 1.587 54 T CA -0.233 61.985 62.100 0.195 0.000 1.066 54 T CB 0.604 69.504 68.868 0.054 0.000 1.414 54 T HN 0.788 nan 8.240 nan 0.000 0.488 55 W N 2.929 124.314 121.300 0.142 0.000 2.595 55 W HA 0.253 4.914 4.660 0.001 0.000 0.257 55 W C 0.302 176.799 176.519 -0.036 0.000 1.267 55 W CA 0.800 58.202 57.345 0.094 0.000 1.300 55 W CB -0.754 28.774 29.460 0.113 0.000 1.120 55 W HN 0.667 nan 8.180 nan 0.000 0.618 56 T N 0.477 114.602 114.554 -0.716 0.000 2.907 56 T HA 0.542 4.893 4.350 0.001 0.000 0.290 56 T C 0.273 174.727 174.700 -0.410 0.000 1.066 56 T CA 0.264 61.930 62.100 -0.722 0.000 1.012 56 T CB 1.281 69.327 68.868 -1.369 0.000 1.184 56 T HN 0.092 nan 8.240 nan 0.000 0.522 57 T N 1.146 115.524 114.554 -0.293 0.000 2.900 57 T HA 0.600 4.951 4.350 0.001 0.000 0.307 57 T C 0.148 174.741 174.700 -0.178 0.000 1.065 57 T CA 0.378 62.362 62.100 -0.194 0.000 1.105 57 T CB -0.311 68.469 68.868 -0.146 0.000 0.979 57 T HN 1.173 nan 8.240 nan 0.000 0.544 58 L N 0.078 121.230 121.223 -0.118 0.000 2.381 58 L HA 0.875 5.215 4.340 0.001 0.000 0.268 58 L C 0.262 177.132 176.870 0.000 0.000 0.997 58 L CA -1.430 53.387 54.840 -0.038 0.000 0.818 58 L CB -0.254 41.831 42.059 0.043 0.000 1.310 58 L HN 1.442 nan 8.230 nan 0.000 0.416 59 Y N 1.128 121.463 120.300 0.057 0.000 2.511 59 Y HA 0.546 5.096 4.550 0.001 0.000 0.332 59 Y C -1.688 174.311 175.900 0.166 0.000 1.177 59 Y CA -1.902 56.239 58.100 0.067 0.000 1.422 59 Y CB -0.279 38.213 38.460 0.052 0.000 1.271 59 Y HN 0.769 nan 8.280 nan 0.000 0.550 60 P HA 0.073 nan 4.420 nan 0.000 0.268 60 P C 0.184 177.329 177.300 -0.258 0.000 1.541 60 P CA 0.218 63.104 63.100 -0.356 0.000 1.093 60 P CB -0.471 31.016 31.700 -0.355 0.000 1.551 61 W N 4.044 125.135 121.300 -0.349 0.000 2.846 61 W HA 0.217 4.877 4.660 0.001 0.000 0.391 61 W C -1.117 175.371 176.519 -0.052 0.000 1.011 61 W CA -0.716 56.553 57.345 -0.127 0.000 1.832 61 W CB -0.919 28.549 29.460 0.013 0.000 1.151 61 W HN 0.149 nan 8.180 nan 0.000 0.582 62 Y N -1.063 118.887 120.300 -0.583 0.000 2.609 62 Y HA 0.596 5.146 4.550 0.001 0.000 0.342 62 Y C -0.215 175.487 175.900 -0.330 0.000 1.058 62 Y CA -2.308 55.442 58.100 -0.585 0.000 1.055 62 Y CB 0.368 38.233 38.460 -0.992 0.000 1.292 62 Y HN -0.064 nan 8.280 nan 0.000 0.476 63 E N 2.057 122.209 120.200 -0.081 0.000 2.292 63 E HA -0.035 4.316 4.350 0.001 0.000 0.265 63 E C 0.566 177.188 176.600 0.037 0.000 1.093 63 E CA -0.109 56.254 56.400 -0.062 0.000 0.922 63 E CB 0.762 30.458 29.700 -0.006 0.000 1.001 63 E HN 0.731 nan 8.360 nan 0.000 0.444 64 Q N 3.038 122.781 119.800 -0.094 0.000 2.077 64 Q HA -0.247 4.093 4.340 0.001 0.000 0.206 64 Q C 1.513 177.619 176.000 0.177 0.000 0.989 64 Q CA 1.765 57.580 55.803 0.019 0.000 0.853 64 Q CB -0.094 28.582 28.738 -0.105 0.000 0.907 64 Q HN 0.642 nan 8.270 nan 0.000 0.418 65 E N 0.541 120.794 120.200 0.088 0.000 2.097 65 E HA -0.197 4.154 4.350 0.001 0.000 0.196 65 E C 1.959 178.620 176.600 0.103 0.000 1.000 65 E CA 1.568 58.019 56.400 0.085 0.000 0.804 65 E CB -0.139 29.584 29.700 0.037 0.000 0.740 65 E HN 0.226 nan 8.360 nan 0.000 0.454 66 R N -1.239 119.326 120.500 0.108 0.000 2.061 66 R HA -0.147 4.193 4.340 0.001 0.000 0.230 66 R C 2.231 178.584 176.300 0.089 0.000 1.140 66 R CA 1.588 57.735 56.100 0.079 0.000 0.940 66 R CB -0.807 29.531 30.300 0.063 0.000 0.839 66 R HN 0.359 nan 8.270 nan 0.000 0.429 67 W N 1.096 122.376 121.300 -0.033 0.000 2.290 67 W HA -0.343 4.318 4.660 0.001 0.000 0.328 67 W C 2.048 178.545 176.519 -0.037 0.000 1.272 67 W CA 2.882 60.186 57.345 -0.068 0.000 1.262 67 W CB -0.631 28.806 29.460 -0.038 0.000 1.151 67 W HN 0.266 nan 8.180 nan 0.000 0.473 68 A N -0.516 122.413 122.820 0.181 0.000 1.972 68 A HA -0.239 4.082 4.320 0.001 0.000 0.219 68 A C 1.636 179.126 177.584 -0.157 0.000 1.169 68 A CA 2.215 54.209 52.037 -0.071 0.000 0.635 68 A CB -1.222 17.922 19.000 0.240 0.000 0.810 68 A HN 0.506 nan 8.150 nan 0.000 0.446 69 D N -0.434 119.915 120.400 -0.085 0.000 2.219 69 D HA -0.058 4.583 4.640 0.001 0.000 0.205 69 D C 1.376 177.553 176.300 -0.205 0.000 0.970 69 D CA 0.839 54.785 54.000 -0.089 0.000 0.851 69 D CB -0.129 40.672 40.800 0.002 0.000 0.943 69 D HN 0.423 nan 8.370 nan 0.000 0.488 70 L N -0.018 121.023 121.223 -0.304 0.000 2.653 70 L HA 0.253 4.593 4.340 0.001 0.000 0.231 70 L C 0.326 176.953 176.870 -0.406 0.000 1.153 70 L CA -0.262 54.331 54.840 -0.412 0.000 0.933 70 L CB 0.302 42.128 42.059 -0.388 0.000 1.175 70 L HN -0.128 nan 8.230 nan 0.000 0.473 71 S N 0.752 116.202 115.700 -0.416 0.000 2.537 71 S HA 0.600 5.070 4.470 0.001 0.000 0.275 71 S C 0.447 174.862 174.600 -0.309 0.000 1.272 71 S CA -0.660 57.323 58.200 -0.363 0.000 1.050 71 S CB 1.626 64.531 63.200 -0.491 0.000 0.961 71 S HN 0.280 nan 8.310 nan 0.000 0.496 72 A N 3.640 126.326 122.820 -0.223 0.000 2.332 72 A HA 0.586 4.907 4.320 0.001 0.000 0.258 72 A C -0.093 177.309 177.584 -0.303 0.000 1.087 72 A CA -0.310 51.477 52.037 -0.417 0.000 0.802 72 A CB 0.352 18.900 19.000 -0.755 0.000 1.042 72 A HN 0.609 nan 8.150 nan 0.000 0.489 73 K N 0.516 120.702 120.400 -0.356 0.000 2.471 73 K HA 0.541 4.861 4.320 0.001 0.000 0.252 73 K C -0.814 175.764 176.600 -0.037 0.000 0.938 73 K CA -0.349 55.804 56.287 -0.222 0.000 0.796 73 K CB 2.022 34.299 32.500 -0.371 0.000 1.161 73 K HN 0.787 nan 8.250 nan 0.000 0.425 74 A N 3.311 126.144 122.820 0.022 0.000 2.347 74 A HA 0.304 4.624 4.320 0.001 0.000 0.287 74 A C 0.232 177.922 177.584 0.176 0.000 1.199 74 A CA -0.075 51.977 52.037 0.025 0.000 0.851 74 A CB -0.412 18.575 19.000 -0.023 0.000 1.118 74 A HN 0.828 nan 8.150 nan 0.000 0.525 75 Y N 0.385 120.717 120.300 0.055 0.000 2.430 75 Y HA 0.487 5.037 4.550 0.001 0.000 0.254 75 Y C 0.068 176.091 175.900 0.205 0.000 1.088 75 Y CA -0.215 57.992 58.100 0.178 0.000 1.267 75 Y CB 0.296 38.886 38.460 0.217 0.000 1.204 75 Y HN 0.483 nan 8.280 nan 0.000 0.515 76 D N 0.282 120.364 120.400 -0.529 0.000 2.780 76 D HA 0.476 5.116 4.640 0.001 0.000 0.242 76 D C -1.903 174.229 176.300 -0.279 0.000 1.135 76 D CA -0.406 53.432 54.000 -0.271 0.000 0.859 76 D CB 1.437 41.954 40.800 -0.473 0.000 1.530 76 D HN 0.048 nan 8.370 nan 0.000 0.493 77 F N 2.029 122.008 119.950 0.049 0.000 2.536 77 F HA 0.322 4.850 4.527 0.001 0.000 0.322 77 F C -0.691 175.318 175.800 0.349 0.000 1.144 77 F CA -0.949 57.176 58.000 0.208 0.000 0.924 77 F CB 1.921 41.014 39.000 0.156 0.000 1.181 77 F HN 0.379 nan 8.300 nan 0.000 0.438 78 H N 2.217 121.519 119.070 0.385 0.000 2.727 78 H HA 0.258 4.814 4.556 0.001 0.000 0.330 78 H C -1.155 174.174 175.328 0.002 0.000 0.986 78 H CA -0.735 55.412 56.048 0.164 0.000 1.251 78 H CB 1.088 30.846 29.762 -0.006 0.000 1.493 78 H HN 0.479 nan 8.280 nan 0.000 0.515 79 D N 5.125 124.996 120.400 -0.882 0.000 2.343 79 D HA -0.013 4.628 4.640 0.001 0.000 0.255 79 D C 0.790 176.527 176.300 -0.939 0.000 1.187 79 D CA -0.143 53.029 54.000 -1.381 0.000 0.875 79 D CB 0.892 40.791 40.800 -1.502 0.000 1.136 79 D HN 0.615 nan 8.370 nan 0.000 0.469 80 M N 2.218 121.482 119.600 -0.560 0.000 2.558 80 M HA 0.121 4.601 4.480 0.001 0.000 0.255 80 M C 1.471 177.657 176.300 -0.189 0.000 1.113 80 M CA 0.524 55.688 55.300 -0.227 0.000 1.097 80 M CB -0.591 32.000 32.600 -0.013 0.000 1.426 80 M HN 0.714 nan 8.290 nan 0.000 0.488 81 G N 2.111 110.740 108.800 -0.285 0.000 2.136 81 G HA2 -0.234 3.726 3.960 0.001 0.000 0.242 81 G HA3 -0.234 3.726 3.960 0.001 0.000 0.242 81 G C 0.008 174.864 174.900 -0.073 0.000 0.989 81 G CA 0.654 45.646 45.100 -0.179 0.000 0.682 81 G HN 0.587 nan 8.290 nan 0.000 0.522 82 D N -1.923 118.458 120.400 -0.032 0.000 2.556 82 D HA 0.438 5.078 4.640 0.001 0.000 0.237 82 D C 1.555 177.883 176.300 0.046 0.000 1.296 82 D CA 0.663 54.686 54.000 0.038 0.000 0.807 82 D CB -0.271 40.608 40.800 0.130 0.000 1.084 82 D HN 1.476 nan 8.370 nan 0.000 0.510 83 G N 0.164 108.986 108.800 0.037 0.000 2.179 83 G HA2 -0.173 3.788 3.960 0.001 0.000 0.220 83 G HA3 -0.173 3.788 3.960 0.001 0.000 0.220 83 G C 0.227 175.256 174.900 0.215 0.000 0.990 83 G CA 0.174 45.340 45.100 0.110 0.000 0.646 83 G HN 0.993 nan 8.290 nan 0.000 0.517 84 S N -0.915 114.903 115.700 0.197 0.000 2.566 84 S HA 0.836 5.306 4.470 0.001 0.000 0.298 84 S C -0.934 173.799 174.600 0.223 0.000 1.083 84 S CA -0.749 57.651 58.200 0.333 0.000 0.978 84 S CB 2.079 65.534 63.200 0.424 0.000 1.073 84 S HN 0.610 nan 8.310 nan 0.000 0.491 85 W N 1.023 122.413 121.300 0.149 0.000 2.761 85 W HA 0.583 5.243 4.660 0.001 0.000 0.340 85 W C -0.731 175.856 176.519 0.113 0.000 1.072 85 W CA -1.177 56.241 57.345 0.122 0.000 1.215 85 W CB 1.096 30.643 29.460 0.144 0.000 1.420 85 W HN 0.460 nan 8.180 nan 0.000 0.519 86 I N 3.687 124.440 120.570 0.305 0.000 2.337 86 I HA 0.228 4.399 4.170 0.001 0.000 0.291 86 I C -0.184 175.985 176.117 0.087 0.000 1.046 86 I CA -0.956 60.446 61.300 0.170 0.000 1.324 86 I CB -0.040 37.985 38.000 0.043 0.000 1.409 86 I HN 0.041 nan 8.210 nan 0.000 0.494 87 V N 7.889 127.802 119.914 -0.002 0.000 2.448 87 V HA 0.443 4.564 4.120 0.001 0.000 0.295 87 V C 0.324 176.308 176.094 -0.183 0.000 1.025 87 V CA -0.889 61.251 62.300 -0.266 0.000 0.859 87 V CB 1.856 33.471 31.823 -0.347 0.000 0.988 87 V HN 0.627 nan 8.190 nan 0.000 0.431 88 R N 5.090 125.360 120.500 -0.385 0.000 2.312 88 R HA 0.720 5.061 4.340 0.001 0.000 0.311 88 R C -1.013 175.142 176.300 -0.242 0.000 1.004 88 R CA -0.427 55.483 56.100 -0.317 0.000 0.902 88 R CB 1.557 31.531 30.300 -0.544 0.000 1.073 88 R HN 0.583 nan 8.270 nan 0.000 0.457 89 I N 1.575 122.231 120.570 0.142 0.000 2.509 89 I HA 0.453 4.623 4.170 0.001 0.000 0.293 89 I C -0.335 175.961 176.117 0.297 0.000 1.020 89 I CA -0.956 60.463 61.300 0.198 0.000 1.088 89 I CB 2.190 40.300 38.000 0.183 0.000 1.267 89 I HN 0.617 nan 8.210 nan 0.000 0.430 90 A N 6.225 129.118 122.820 0.122 0.000 2.318 90 A HA 0.778 5.099 4.320 0.001 0.000 0.324 90 A C -1.519 175.984 177.584 -0.134 0.000 1.170 90 A CA -0.306 51.822 52.037 0.151 0.000 0.810 90 A CB 0.523 19.601 19.000 0.130 0.000 1.198 90 A HN 0.633 nan 8.150 nan 0.000 0.484 91 Y N 2.791 123.195 120.300 0.173 0.000 2.376 91 Y HA 0.481 5.032 4.550 0.001 0.000 0.340 91 Y C -2.173 173.792 175.900 0.109 0.000 0.965 91 Y CA -2.578 55.596 58.100 0.123 0.000 1.078 91 Y CB 2.226 40.879 38.460 0.321 0.000 1.193 91 Y HN 0.501 nan 8.280 nan 0.000 0.452 92 P HA -0.022 nan 4.420 nan 0.000 0.276 92 P C 0.492 177.801 177.300 0.015 0.000 1.230 92 P CA -0.212 62.888 63.100 0.000 0.000 0.776 92 P CB 0.582 32.170 31.700 -0.186 0.000 0.888 93 F N 3.681 123.757 119.950 0.209 0.000 2.202 93 F HA -0.208 4.319 4.527 0.001 0.000 0.301 93 F C 1.796 177.693 175.800 0.162 0.000 1.082 93 F CA 1.405 59.538 58.000 0.221 0.000 1.313 93 F CB -1.830 37.251 39.000 0.134 0.000 1.024 93 F HN 0.444 nan 8.300 nan 0.000 0.495 94 H N -0.243 118.528 119.070 -0.499 0.000 2.547 94 H HA 0.477 5.033 4.556 0.001 0.000 0.274 94 H C 1.581 176.777 175.328 -0.220 0.000 1.024 94 H CA 0.534 56.417 56.048 -0.276 0.000 1.155 94 H CB -0.726 28.746 29.762 -0.483 0.000 1.344 94 H HN 0.424 nan 8.280 nan 0.000 0.598 95 A N 0.496 122.933 122.820 -0.639 0.000 2.123 95 A HA 0.191 4.511 4.320 0.001 0.000 0.214 95 A C 0.044 177.207 177.584 -0.701 0.000 1.152 95 A CA -0.030 51.547 52.037 -0.767 0.000 0.728 95 A CB -0.216 18.213 19.000 -0.952 0.000 0.814 95 A HN 0.195 nan 8.150 nan 0.000 0.464 96 F N -0.410 119.511 119.950 -0.048 0.000 2.507 96 F HA 0.442 4.969 4.527 0.001 0.000 0.327 96 F C 0.434 176.227 175.800 -0.011 0.000 1.068 96 F CA -1.435 56.544 58.000 -0.035 0.000 0.965 96 F CB 0.898 39.863 39.000 -0.058 0.000 1.192 96 F HN 0.111 nan 8.300 nan 0.000 0.476 97 E N 1.597 121.898 120.200 0.168 0.000 2.413 97 E HA 0.001 4.352 4.350 0.001 0.000 0.263 97 E C -0.551 176.081 176.600 0.053 0.000 1.015 97 E CA -0.270 56.181 56.400 0.085 0.000 0.916 97 E CB 0.510 30.239 29.700 0.049 0.000 0.947 97 E HN 0.594 nan 8.360 nan 0.000 0.440 98 E N 2.285 122.497 120.200 0.021 0.000 2.414 98 E HA 0.127 4.477 4.350 0.001 0.000 0.263 98 E C 0.104 176.641 176.600 -0.104 0.000 1.000 98 E CA 0.518 56.890 56.400 -0.047 0.000 0.914 98 E CB 0.575 30.245 29.700 -0.049 0.000 0.948 98 E HN 0.705 nan 8.360 nan 0.000 0.444 99 A N 3.916 126.617 122.820 -0.198 0.000 2.687 99 A HA -0.222 4.098 4.320 0.001 0.000 0.299 99 A C 0.012 177.494 177.584 -0.171 0.000 1.497 99 A CA 0.932 52.811 52.037 -0.263 0.000 0.751 99 A CB -1.617 17.245 19.000 -0.229 0.000 1.048 99 A HN 0.525 nan 8.150 nan 0.000 0.464 100 N N -0.323 118.293 118.700 -0.140 0.000 2.762 100 N HA 0.373 5.113 4.740 0.001 0.000 0.252 100 N C 0.384 175.840 175.510 -0.089 0.000 1.269 100 N CA -0.199 52.804 53.050 -0.077 0.000 0.799 100 N CB 0.547 39.014 38.487 -0.032 0.000 1.173 100 N HN 0.416 nan 8.380 nan 0.000 0.516 101 L N 4.424 125.608 121.223 -0.066 0.000 2.046 101 L HA 0.203 4.544 4.340 0.001 0.000 0.208 101 L C -1.008 175.788 176.870 -0.123 0.000 1.077 101 L CA 2.050 56.854 54.840 -0.059 0.000 0.747 101 L CB -0.917 41.198 42.059 0.095 0.000 0.896 101 L HN 0.327 nan 8.230 nan 0.000 0.432 102 P HA -0.124 nan 4.420 nan 0.000 0.216 102 P C 1.626 178.895 177.300 -0.052 0.000 1.153 102 P CA 1.907 64.989 63.100 -0.030 0.000 0.858 102 P CB -0.412 31.328 31.700 0.066 0.000 0.789 103 G N -0.131 108.648 108.800 -0.035 0.000 2.402 103 G HA2 -0.226 3.734 3.960 0.001 0.000 0.216 103 G HA3 -0.226 3.734 3.960 0.001 0.000 0.216 103 G C 1.493 176.367 174.900 -0.043 0.000 1.162 103 G CA 0.359 45.452 45.100 -0.011 0.000 0.777 103 G HN 0.287 nan 8.290 nan 0.000 0.539 104 L N 0.043 121.175 121.223 -0.151 0.000 2.046 104 L HA 0.062 4.402 4.340 0.001 0.000 0.208 104 L C 2.707 179.410 176.870 -0.278 0.000 1.077 104 L CA 0.995 55.627 54.840 -0.346 0.000 0.747 104 L CB -0.182 41.527 42.059 -0.583 0.000 0.896 104 L HN 0.187 nan 8.230 nan 0.000 0.432 105 L N 0.110 121.181 121.223 -0.252 0.000 2.131 105 L HA -0.181 4.159 4.340 0.001 0.000 0.210 105 L C 2.881 179.680 176.870 -0.119 0.000 1.092 105 L CA 1.010 55.702 54.840 -0.247 0.000 0.759 105 L CB -0.793 41.021 42.059 -0.407 0.000 0.903 105 L HN 0.371 nan 8.230 nan 0.000 0.435 106 A N -1.079 121.698 122.820 -0.071 0.000 1.972 106 A HA -0.190 4.130 4.320 0.001 0.000 0.219 106 A C 2.523 180.107 177.584 0.001 0.000 1.169 106 A CA 2.114 54.145 52.037 -0.009 0.000 0.635 106 A CB -0.409 18.600 19.000 0.016 0.000 0.810 106 A HN 0.349 nan 8.150 nan 0.000 0.446 107 S N -0.536 115.161 115.700 -0.005 0.000 2.348 107 S HA -0.034 4.437 4.470 0.001 0.000 0.219 107 S C 1.554 176.148 174.600 -0.011 0.000 1.033 107 S CA 1.357 59.580 58.200 0.038 0.000 0.974 107 S CB -0.277 63.025 63.200 0.171 0.000 0.868 107 S HN 0.723 nan 8.310 nan 0.000 0.459 108 I N -0.988 119.531 120.570 -0.085 0.000 3.883 108 I HA 0.532 4.702 4.170 0.001 0.000 0.326 108 I C 0.640 176.763 176.117 0.010 0.000 1.283 108 I CA -0.350 60.924 61.300 -0.044 0.000 1.161 108 I CB 0.092 37.966 38.000 -0.210 0.000 1.012 108 I HN 0.119 nan 8.210 nan 0.000 0.421 109 A N 0.081 122.883 122.820 -0.030 0.000 2.897 109 A HA 0.821 5.141 4.320 0.001 0.000 0.230 109 A C 0.686 178.360 177.584 0.150 0.000 0.896 109 A CA 0.024 52.104 52.037 0.072 0.000 1.114 109 A CB -0.732 18.376 19.000 0.181 0.000 1.230 109 A HN 0.380 nan 8.150 nan 0.000 0.481 110 G N 0.091 108.897 108.800 0.011 0.000 3.434 110 G HA2 0.253 4.213 3.960 0.001 0.000 0.197 110 G HA3 0.253 4.213 3.960 0.001 0.000 0.197 110 G C 0.700 175.641 174.900 0.068 0.000 1.559 110 G CA 0.205 45.346 45.100 0.067 0.000 0.852 110 G HN 0.189 nan 8.290 nan 0.000 0.682 111 N N 1.204 119.918 118.700 0.023 0.000 2.272 111 N HA -0.124 4.616 4.740 0.001 0.000 0.185 111 N C 2.373 177.864 175.510 -0.031 0.000 1.014 111 N CA 1.258 54.322 53.050 0.023 0.000 0.870 111 N CB -0.433 38.062 38.487 0.013 0.000 0.975 111 N HN 0.606 nan 8.380 nan 0.000 0.433 112 I N -2.606 117.871 120.570 -0.156 0.000 2.399 112 I HA -0.212 3.958 4.170 0.001 0.000 0.254 112 I C 1.303 177.283 176.117 -0.228 0.000 1.146 112 I CA 1.333 62.469 61.300 -0.273 0.000 1.412 112 I CB -0.682 37.046 38.000 -0.453 0.000 1.076 112 I HN -0.199 nan 8.210 nan 0.000 0.432 113 F N 2.312 122.260 119.950 -0.005 0.000 2.451 113 F HA 0.099 4.626 4.527 0.001 0.000 0.299 113 F C 2.419 178.310 175.800 0.151 0.000 1.101 113 F CA 1.154 59.199 58.000 0.074 0.000 1.436 113 F CB -0.558 38.461 39.000 0.032 0.000 1.074 113 F HN 0.175 nan 8.300 nan 0.000 0.553 114 G N -1.105 107.822 108.800 0.211 0.000 3.159 114 G HA2 0.177 4.137 3.960 0.001 0.000 0.232 114 G HA3 0.177 4.137 3.960 0.001 0.000 0.232 114 G C 0.599 175.529 174.900 0.051 0.000 1.116 114 G CA -0.316 44.866 45.100 0.137 0.000 0.767 114 G HN 0.055 nan 8.290 nan 0.000 0.547 115 M N 0.782 120.389 119.600 0.011 0.000 2.238 115 M HA 0.172 4.652 4.480 0.001 0.000 0.350 115 M C 1.282 177.547 176.300 -0.057 0.000 1.321 115 M CA 0.136 55.406 55.300 -0.050 0.000 1.097 115 M CB 1.346 33.877 32.600 -0.114 0.000 1.713 115 M HN -0.029 nan 8.290 nan 0.000 0.455 116 K N 1.447 121.805 120.400 -0.071 0.000 2.209 116 K HA -0.140 4.181 4.320 0.001 0.000 0.204 116 K C 1.793 178.314 176.600 -0.132 0.000 1.048 116 K CA 1.156 57.401 56.287 -0.070 0.000 0.940 116 K CB -0.015 32.454 32.500 -0.051 0.000 0.729 116 K HN 0.510 nan 8.250 nan 0.000 0.451 117 R N 1.193 121.548 120.500 -0.242 0.000 2.316 117 R HA -0.040 4.300 4.340 0.001 0.000 0.202 117 R C -0.054 176.091 176.300 -0.259 0.000 1.029 117 R CA 0.475 56.294 56.100 -0.468 0.000 1.018 117 R CB 0.238 30.194 30.300 -0.573 0.000 0.888 117 R HN 0.035 nan 8.270 nan 0.000 0.471 118 V N -2.923 116.915 119.914 -0.126 0.000 2.495 118 V HA 0.544 4.664 4.120 0.001 0.000 0.298 118 V C 0.636 176.741 176.094 0.018 0.000 1.031 118 V CA -0.346 61.935 62.300 -0.032 0.000 0.871 118 V CB 1.431 33.246 31.823 -0.014 0.000 0.988 118 V HN 0.034 nan 8.190 nan 0.000 0.432 119 K N 3.415 123.843 120.400 0.048 0.000 2.155 119 K HA 0.548 4.868 4.320 0.001 0.000 0.203 119 K C 0.937 177.570 176.600 0.056 0.000 1.052 119 K CA 1.119 57.429 56.287 0.038 0.000 0.948 119 K CB -0.415 32.109 32.500 0.040 0.000 0.728 119 K HN 1.834 nan 8.250 nan 0.000 0.448 120 G N -0.816 108.076 108.800 0.152 0.000 2.718 120 G HA2 0.538 4.499 3.960 0.001 0.000 0.295 120 G HA3 0.538 4.499 3.960 0.001 0.000 0.295 120 G C -2.061 173.072 174.900 0.388 0.000 1.421 120 G CA -0.356 44.931 45.100 0.311 0.000 0.902 120 G HN 0.497 nan 8.290 nan 0.000 0.501 121 L N 0.937 122.504 121.223 0.575 0.000 2.528 121 L HA 0.841 5.181 4.340 0.001 0.000 0.267 121 L C -0.766 176.347 176.870 0.405 0.000 0.961 121 L CA -0.781 54.279 54.840 0.367 0.000 0.866 121 L CB 2.026 44.197 42.059 0.187 0.000 1.248 121 L HN 0.657 nan 8.230 nan 0.000 0.404 122 R N 4.574 125.307 120.500 0.388 0.000 2.409 122 R HA 0.610 4.951 4.340 0.001 0.000 0.313 122 R C -1.847 174.676 176.300 0.372 0.000 0.953 122 R CA -0.629 55.678 56.100 0.345 0.000 0.849 122 R CB 1.200 31.628 30.300 0.214 0.000 1.171 122 R HN 0.611 nan 8.270 nan 0.000 0.458 123 L N 4.371 125.824 121.223 0.385 0.000 2.385 123 L HA 0.293 4.634 4.340 0.001 0.000 0.281 123 L C 0.362 177.263 176.870 0.052 0.000 1.106 123 L CA 0.817 55.733 54.840 0.127 0.000 0.856 123 L CB 0.769 42.932 42.059 0.173 0.000 1.186 123 L HN 0.787 nan 8.230 nan 0.000 0.453 124 E N 2.267 122.450 120.200 -0.028 0.000 2.201 124 E HA 0.116 4.466 4.350 0.001 0.000 0.193 124 E C -0.216 176.414 176.600 0.049 0.000 0.957 124 E CA 0.393 56.802 56.400 0.016 0.000 0.858 124 E CB 0.468 30.183 29.700 0.026 0.000 0.816 124 E HN 0.681 nan 8.360 nan 0.000 0.475 125 D N -0.925 119.466 120.400 -0.014 0.000 2.623 125 D HA 0.350 4.991 4.640 0.001 0.000 0.241 125 D C -1.596 174.675 176.300 -0.048 0.000 1.241 125 D CA -0.485 53.554 54.000 0.065 0.000 0.788 125 D CB 1.447 42.307 40.800 0.102 0.000 1.413 125 D HN -0.141 nan 8.370 nan 0.000 0.429 126 L N 3.100 124.289 121.223 -0.057 0.000 2.406 126 L HA 0.350 4.690 4.340 0.001 0.000 0.270 126 L C -1.161 175.641 176.870 -0.114 0.000 0.982 126 L CA -1.008 53.750 54.840 -0.137 0.000 0.843 126 L CB 1.590 43.440 42.059 -0.348 0.000 1.225 126 L HN 0.444 nan 8.230 nan 0.000 0.412 127 Y N 4.454 124.746 120.300 -0.014 0.000 2.316 127 Y HA 0.442 4.992 4.550 0.001 0.000 0.331 127 Y C -1.067 174.999 175.900 0.278 0.000 1.083 127 Y CA -0.160 57.971 58.100 0.052 0.000 1.206 127 Y CB 0.666 39.196 38.460 0.118 0.000 1.195 127 Y HN 0.256 nan 8.280 nan 0.000 0.497 128 F N 7.916 127.396 119.950 -0.784 0.000 2.426 128 F HA 0.413 4.940 4.527 0.001 0.000 0.348 128 F C -2.167 173.096 175.800 -0.896 0.000 1.124 128 F CA -3.527 54.107 58.000 -0.609 0.000 1.008 128 F CB 1.233 40.021 39.000 -0.352 0.000 1.139 128 F HN 0.439 nan 8.300 nan 0.000 0.452 129 P HA 0.017 nan 4.420 nan 0.000 0.270 129 P C 0.788 178.009 177.300 -0.132 0.000 1.223 129 P CA 0.007 63.043 63.100 -0.106 0.000 0.785 129 P CB 1.121 32.882 31.700 0.101 0.000 0.923 130 E N 1.987 122.131 120.200 -0.092 0.000 2.136 130 E HA -0.292 4.059 4.350 0.001 0.000 0.202 130 E C 1.808 178.219 176.600 -0.315 0.000 1.019 130 E CA 1.769 57.993 56.400 -0.293 0.000 0.819 130 E CB -0.137 29.250 29.700 -0.523 0.000 0.739 130 E HN 0.384 nan 8.360 nan 0.000 0.458 131 K N -0.187 120.031 120.400 -0.303 0.000 2.103 131 K HA -0.191 4.130 4.320 0.001 0.000 0.207 131 K C 2.108 178.501 176.600 -0.343 0.000 1.048 131 K CA 1.288 57.349 56.287 -0.377 0.000 0.930 131 K CB -0.018 32.125 32.500 -0.596 0.000 0.716 131 K HN 0.119 nan 8.250 nan 0.000 0.444 132 L N 0.807 121.842 121.223 -0.312 0.000 2.095 132 L HA -0.122 4.219 4.340 0.001 0.000 0.204 132 L C 2.104 178.945 176.870 -0.049 0.000 1.080 132 L CA 0.775 55.435 54.840 -0.299 0.000 0.759 132 L CB -0.333 41.403 42.059 -0.540 0.000 0.914 132 L HN 0.177 nan 8.230 nan 0.000 0.439 133 I N -0.059 120.534 120.570 0.039 0.000 2.185 133 I HA -0.341 3.830 4.170 0.001 0.000 0.246 133 I C 2.395 178.602 176.117 0.149 0.000 1.088 133 I CA 1.613 63.025 61.300 0.187 0.000 1.347 133 I CB -1.069 36.987 38.000 0.093 0.000 1.041 133 I HN 0.324 nan 8.210 nan 0.000 0.415 134 R N 0.364 120.836 120.500 -0.046 0.000 2.339 134 R HA -0.076 4.264 4.340 0.001 0.000 0.199 134 R C 1.541 177.781 176.300 -0.100 0.000 1.018 134 R CA 0.265 56.322 56.100 -0.073 0.000 1.036 134 R CB -0.091 30.114 30.300 -0.158 0.000 0.899 134 R HN 0.491 nan 8.270 nan 0.000 0.473 135 E N -0.498 119.600 120.200 -0.171 0.000 2.502 135 E HA 0.002 4.352 4.350 0.001 0.000 0.194 135 E C -0.526 175.807 176.600 -0.444 0.000 1.062 135 E CA 0.287 56.487 56.400 -0.332 0.000 0.867 135 E CB 0.270 29.685 29.700 -0.474 0.000 0.888 135 E HN 0.077 nan 8.360 nan 0.000 0.510 136 F N -0.383 119.554 119.950 -0.022 0.000 2.541 136 F HA 0.232 4.759 4.527 0.001 0.000 0.331 136 F C 1.215 177.025 175.800 0.016 0.000 1.057 136 F CA -0.893 57.117 58.000 0.017 0.000 0.975 136 F CB 1.266 40.300 39.000 0.057 0.000 1.246 136 F HN -0.231 nan 8.300 nan 0.000 0.484 137 D N 0.270 120.809 120.400 0.232 0.000 2.380 137 D HA 0.229 4.869 4.640 0.001 0.000 0.212 137 D C 1.125 177.496 176.300 0.118 0.000 1.021 137 D CA 1.187 55.263 54.000 0.126 0.000 0.884 137 D CB 0.430 41.276 40.800 0.077 0.000 1.001 137 D HN 0.723 nan 8.370 nan 0.000 0.506 138 G N 1.605 110.492 108.800 0.144 0.000 2.796 138 G HA2 -0.214 3.747 3.960 0.001 0.000 0.226 138 G HA3 -0.214 3.747 3.960 0.001 0.000 0.226 138 G C -2.672 172.260 174.900 0.052 0.000 1.381 138 G CA -0.996 44.153 45.100 0.081 0.000 0.867 138 G HN -0.023 nan 8.290 nan 0.000 0.552 139 P HA 0.401 nan 4.420 nan 0.000 0.264 139 P C 0.833 178.155 177.300 0.037 0.000 1.193 139 P CA 0.855 63.977 63.100 0.035 0.000 0.763 139 P CB 0.901 32.609 31.700 0.013 0.000 0.810 140 A N 2.468 125.329 122.820 0.069 0.000 1.969 140 A HA -0.103 4.218 4.320 0.001 0.000 0.218 140 A C 1.370 178.865 177.584 -0.147 0.000 1.169 140 A CA 1.485 53.508 52.037 -0.022 0.000 0.635 140 A CB -1.115 17.891 19.000 0.010 0.000 0.810 140 A HN 0.522 nan 8.150 nan 0.000 0.445 141 F N -1.366 118.560 119.950 -0.041 0.000 2.490 141 F HA 0.404 4.931 4.527 0.000 0.000 0.280 141 F C 1.792 177.563 175.800 -0.049 0.000 1.030 141 F CA 0.618 58.595 58.000 -0.039 0.000 1.367 141 F CB -0.447 38.526 39.000 -0.045 0.000 1.131 141 F HN 0.442 nan 8.300 nan 0.000 0.632 142 G N 1.420 110.306 108.800 0.142 0.000 2.682 142 G HA2 -0.309 3.651 3.960 0.001 0.000 0.256 142 G HA3 -0.309 3.651 3.960 0.001 0.000 0.256 142 G C 0.783 175.646 174.900 -0.061 0.000 1.333 142 G CA 0.050 45.150 45.100 -0.000 0.000 0.904 142 G HN 0.266 nan 8.290 nan 0.000 0.569 143 I N 0.566 120.961 120.570 -0.292 0.000 2.208 143 I HA -0.104 4.066 4.170 0.001 0.000 0.245 143 I C 3.324 179.298 176.117 -0.239 0.000 1.097 143 I CA 2.752 63.686 61.300 -0.611 0.000 1.363 143 I CB -0.923 36.599 38.000 -0.796 0.000 1.051 143 I HN 0.914 nan 8.210 nan 0.000 0.413 144 E N 1.206 121.329 120.200 -0.129 0.000 2.038 144 E HA -0.188 4.163 4.350 0.001 0.000 0.195 144 E C 2.336 178.963 176.600 0.045 0.000 1.000 144 E CA 1.617 57.994 56.400 -0.040 0.000 0.803 144 E CB -1.619 28.057 29.700 -0.040 0.000 0.750 144 E HN 0.626 nan 8.360 nan 0.000 0.448 145 G N -0.118 108.739 108.800 0.095 0.000 2.402 145 G HA2 -0.066 3.894 3.960 0.001 0.000 0.216 145 G HA3 -0.066 3.894 3.960 0.001 0.000 0.216 145 G C 1.954 177.043 174.900 0.315 0.000 1.162 145 G CA 1.206 46.444 45.100 0.231 0.000 0.777 145 G HN 0.447 nan 8.290 nan 0.000 0.539 146 V N 0.497 120.577 119.914 0.276 0.000 2.358 146 V HA -0.101 4.020 4.120 0.001 0.000 0.246 146 V C 2.886 179.153 176.094 0.289 0.000 1.047 146 V CA 1.623 64.095 62.300 0.286 0.000 1.035 146 V CB -0.412 31.658 31.823 0.411 0.000 0.658 146 V HN 0.285 nan 8.190 nan 0.000 0.452 147 R N 0.084 120.749 120.500 0.276 0.000 2.096 147 R HA -0.195 4.145 4.340 0.001 0.000 0.235 147 R C 2.393 178.787 176.300 0.156 0.000 1.127 147 R CA 1.728 57.962 56.100 0.223 0.000 0.968 147 R CB -0.259 30.142 30.300 0.169 0.000 0.861 147 R HN 0.519 nan 8.270 nan 0.000 0.440 148 K N 1.008 121.493 120.400 0.141 0.000 2.007 148 K HA -0.113 4.207 4.320 0.001 0.000 0.206 148 K C 2.155 178.833 176.600 0.129 0.000 1.047 148 K CA 1.273 57.630 56.287 0.116 0.000 0.937 148 K CB -0.131 32.429 32.500 0.101 0.000 0.718 148 K HN 0.018 nan 8.250 nan 0.000 0.438 149 M N 0.654 120.353 119.600 0.165 0.000 2.143 149 M HA -0.194 4.287 4.480 0.001 0.000 0.258 149 M C 1.350 177.730 176.300 0.134 0.000 1.071 149 M CA 1.702 57.096 55.300 0.156 0.000 1.088 149 M CB 0.034 32.728 32.600 0.157 0.000 1.360 149 M HN 0.279 nan 8.290 nan 0.000 0.404 150 L N -0.669 120.641 121.223 0.145 0.000 2.554 150 L HA 0.128 4.468 4.340 0.001 0.000 0.225 150 L C 0.166 177.097 176.870 0.101 0.000 1.104 150 L CA 0.062 54.978 54.840 0.126 0.000 0.866 150 L CB -0.061 42.085 42.059 0.145 0.000 1.047 150 L HN 0.324 nan 8.230 nan 0.000 0.468 151 E N 0.951 121.211 120.200 0.100 0.000 2.320 151 E HA -0.215 4.135 4.350 0.001 0.000 0.234 151 E C -0.341 176.306 176.600 0.077 0.000 1.183 151 E CA 0.280 56.728 56.400 0.080 0.000 0.713 151 E CB -1.419 28.319 29.700 0.064 0.000 1.226 151 E HN 0.439 nan 8.360 nan 0.000 0.382 152 I N 0.721 121.348 120.570 0.096 0.000 2.437 152 I HA 0.132 4.303 4.170 0.001 0.000 0.279 152 I C 1.297 177.475 176.117 0.102 0.000 1.028 152 I CA -0.526 60.830 61.300 0.093 0.000 1.142 152 I CB 1.167 39.229 38.000 0.103 0.000 1.266 152 I HN 0.009 nan 8.210 nan 0.000 0.461 153 K N 3.306 123.752 120.400 0.077 0.000 2.007 153 K HA -0.080 4.241 4.320 0.001 0.000 0.206 153 K C 0.557 177.200 176.600 0.072 0.000 1.047 153 K CA 1.572 57.899 56.287 0.068 0.000 0.937 153 K CB 0.373 32.902 32.500 0.048 0.000 0.718 153 K HN 0.615 nan 8.250 nan 0.000 0.438 154 D N -0.683 119.756 120.400 0.065 0.000 2.504 154 D HA -0.008 4.633 4.640 0.001 0.000 0.276 154 D C 0.432 176.772 176.300 0.066 0.000 1.073 154 D CA 0.004 54.039 54.000 0.058 0.000 0.905 154 D CB 0.363 41.184 40.800 0.036 0.000 1.350 154 D HN 0.221 nan 8.370 nan 0.000 0.496 155 R N 2.320 122.855 120.500 0.059 0.000 2.707 155 R HA 0.351 4.691 4.340 0.001 0.000 0.270 155 R C -2.537 173.808 176.300 0.074 0.000 1.083 155 R CA -1.087 55.041 56.100 0.047 0.000 1.182 155 R CB -0.696 29.619 30.300 0.025 0.000 1.084 155 R HN -0.178 nan 8.270 nan 0.000 0.528 156 P HA 0.029 nan 4.420 nan 0.000 0.271 156 P C -0.144 177.177 177.300 0.035 0.000 1.216 156 P CA -0.135 62.993 63.100 0.047 0.000 0.776 156 P CB 0.397 32.108 31.700 0.018 0.000 0.881 157 I N 2.925 123.478 120.570 -0.028 0.000 2.836 157 I HA 0.091 4.261 4.170 0.001 0.000 0.285 157 I C 0.385 176.582 176.117 0.133 0.000 1.174 157 I CA -0.027 61.283 61.300 0.017 0.000 1.405 157 I CB -0.873 37.062 38.000 -0.108 0.000 1.385 157 I HN 0.455 nan 8.210 nan 0.000 0.594 158 Y N 2.940 123.241 120.300 0.001 0.000 2.433 158 Y HA 0.728 5.278 4.550 0.000 0.000 0.337 158 Y C -0.448 175.161 175.900 -0.485 0.000 1.026 158 Y CA -0.845 57.181 58.100 -0.123 0.000 1.037 158 Y CB 1.759 40.135 38.460 -0.140 0.000 1.245 158 Y HN 0.731 nan 8.280 nan 0.000 0.443 159 G N 2.596 110.556 108.800 -1.400 0.000 2.649 159 G HA2 0.609 4.569 3.960 0.001 0.000 0.290 159 G HA3 0.609 4.569 3.960 0.001 0.000 0.290 159 G C -2.459 171.690 174.900 -1.252 0.000 1.426 159 G CA -0.886 42.727 45.100 -2.478 0.000 0.794 159 G HN 0.692 nan 8.290 nan 0.000 0.483 160 V N -0.066 119.299 119.914 -0.915 0.000 2.686 160 V HA 0.529 4.650 4.120 0.001 0.000 0.306 160 V C -0.368 175.647 176.094 -0.132 0.000 1.065 160 V CA -0.722 61.363 62.300 -0.359 0.000 0.894 160 V CB 1.786 33.430 31.823 -0.298 0.000 1.004 160 V HN 0.634 nan 8.190 nan 0.000 0.424 161 V N 6.615 126.526 119.914 -0.006 0.000 2.407 161 V HA 0.359 4.480 4.120 0.001 0.000 0.278 161 V C -2.256 173.871 176.094 0.054 0.000 1.037 161 V CA -1.970 60.373 62.300 0.072 0.000 0.900 161 V CB 1.757 33.650 31.823 0.116 0.000 0.983 161 V HN 0.736 nan 8.190 nan 0.000 0.459 162 P HA 0.192 nan 4.420 nan 0.000 0.267 162 P C -0.759 176.561 177.300 0.034 0.000 1.205 162 P CA -0.062 63.026 63.100 -0.019 0.000 0.765 162 P CB 0.380 31.970 31.700 -0.183 0.000 0.828 163 K N 3.920 124.323 120.400 0.005 0.000 2.397 163 K HA 0.419 4.740 4.320 0.001 0.000 0.253 163 K C -2.371 174.248 176.600 0.032 0.000 0.932 163 K CA -2.140 54.178 56.287 0.052 0.000 0.795 163 K CB 1.069 33.600 32.500 0.052 0.000 1.159 163 K HN 0.331 nan 8.250 nan 0.000 0.424 164 P HA 0.112 nan 4.420 nan 0.000 0.266 164 P C 0.336 177.756 177.300 0.200 0.000 1.195 164 P CA -0.127 63.044 63.100 0.117 0.000 0.768 164 P CB 0.969 32.733 31.700 0.107 0.000 0.838 165 K N 0.519 120.999 120.400 0.134 0.000 2.077 165 K HA -0.124 4.196 4.320 0.001 0.000 0.213 165 K C 1.153 177.836 176.600 0.138 0.000 1.051 165 K CA 1.938 58.302 56.287 0.129 0.000 0.929 165 K CB -0.413 32.122 32.500 0.058 0.000 0.715 165 K HN 0.564 nan 8.250 nan 0.000 0.451 166 V N -6.623 113.320 119.914 0.048 0.000 3.182 166 V HA 0.753 4.874 4.120 0.001 0.000 0.308 166 V C 0.402 176.386 176.094 -0.183 0.000 1.240 166 V CA -0.409 61.818 62.300 -0.122 0.000 1.063 166 V CB 1.514 33.304 31.823 -0.055 0.000 1.076 166 V HN 0.376 nan 8.190 nan 0.000 0.446 167 G N 0.072 108.589 108.800 -0.471 0.000 2.179 167 G HA2 -0.149 3.812 3.960 0.001 0.000 0.220 167 G HA3 -0.149 3.812 3.960 0.001 0.000 0.220 167 G C -0.366 174.353 174.900 -0.302 0.000 0.990 167 G CA 0.460 45.221 45.100 -0.565 0.000 0.646 167 G HN 2.333 nan 8.290 nan 0.000 0.517 168 Y N 1.219 121.430 120.300 -0.149 0.000 2.487 168 Y HA 0.836 5.387 4.550 0.001 0.000 0.337 168 Y C 0.385 176.294 175.900 0.016 0.000 1.076 168 Y CA -1.192 56.878 58.100 -0.051 0.000 1.115 168 Y CB 1.156 39.614 38.460 -0.003 0.000 1.235 168 Y HN 0.533 nan 8.280 nan 0.000 0.468 169 S N 0.812 116.646 115.700 0.222 0.000 2.693 169 S HA 0.466 4.936 4.470 0.001 0.000 0.276 169 S C -2.229 172.510 174.600 0.232 0.000 1.192 169 S CA -1.386 56.901 58.200 0.145 0.000 0.994 169 S CB 1.670 64.934 63.200 0.107 0.000 1.012 169 S HN 0.571 nan 8.310 nan 0.000 0.550 170 P HA -0.030 nan 4.420 nan 0.000 0.217 170 P C 0.932 178.332 177.300 0.168 0.000 1.150 170 P CA 1.164 64.362 63.100 0.164 0.000 0.832 170 P CB -0.007 31.726 31.700 0.054 0.000 0.787 171 E N 0.043 120.304 120.200 0.102 0.000 2.051 171 E HA -0.185 4.165 4.350 0.001 0.000 0.192 171 E C 1.960 178.597 176.600 0.062 0.000 0.991 171 E CA 1.232 57.666 56.400 0.056 0.000 0.799 171 E CB -0.816 28.908 29.700 0.040 0.000 0.748 171 E HN 0.383 nan 8.360 nan 0.000 0.449 172 E N -0.263 120.001 120.200 0.107 0.000 2.118 172 E HA -0.196 4.155 4.350 0.001 0.000 0.195 172 E C 1.742 178.397 176.600 0.092 0.000 0.992 172 E CA 0.948 57.404 56.400 0.093 0.000 0.804 172 E CB -0.201 29.577 29.700 0.130 0.000 0.741 172 E HN 0.208 nan 8.360 nan 0.000 0.458 173 F N 1.939 121.888 119.950 -0.002 0.000 2.206 173 F HA -0.109 4.418 4.527 0.001 0.000 0.298 173 F C 2.176 177.916 175.800 -0.099 0.000 1.090 173 F CA 1.553 59.511 58.000 -0.071 0.000 1.323 173 F CB -0.152 38.883 39.000 0.058 0.000 1.028 173 F HN -0.076 nan 8.300 nan 0.000 0.492 174 E N 0.525 120.613 120.200 -0.187 0.000 2.086 174 E HA -0.378 3.972 4.350 0.001 0.000 0.200 174 E C 2.229 178.671 176.600 -0.263 0.000 1.012 174 E CA 2.012 58.238 56.400 -0.290 0.000 0.812 174 E CB -0.230 29.381 29.700 -0.150 0.000 0.743 174 E HN 0.395 nan 8.360 nan 0.000 0.453 175 K N 0.385 120.686 120.400 -0.166 0.000 2.025 175 K HA -0.165 4.156 4.320 0.001 0.000 0.207 175 K C 2.144 178.677 176.600 -0.111 0.000 1.049 175 K CA 1.292 57.519 56.287 -0.101 0.000 0.933 175 K CB -0.570 31.890 32.500 -0.068 0.000 0.714 175 K HN 0.211 nan 8.250 nan 0.000 0.438 176 L N 0.805 121.920 121.223 -0.181 0.000 2.012 176 L HA -0.068 4.273 4.340 0.001 0.000 0.210 176 L C 2.281 178.983 176.870 -0.280 0.000 1.073 176 L CA 2.265 56.985 54.840 -0.200 0.000 0.748 176 L CB -1.018 40.924 42.059 -0.194 0.000 0.891 176 L HN 0.329 nan 8.230 nan 0.000 0.431 177 A N -1.616 120.912 122.820 -0.488 0.000 1.902 177 A HA -0.287 4.033 4.320 0.001 0.000 0.217 177 A C 2.290 179.700 177.584 -0.291 0.000 1.181 177 A CA 1.824 53.551 52.037 -0.518 0.000 0.623 177 A CB -1.171 17.303 19.000 -0.878 0.000 0.818 177 A HN 0.636 nan 8.150 nan 0.000 0.443 178 Y N 1.225 121.334 120.300 -0.318 0.000 2.145 178 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 178 Y C 1.878 177.674 175.900 -0.174 0.000 1.145 178 Y CA 2.040 60.008 58.100 -0.220 0.000 1.148 178 Y CB -0.203 38.145 38.460 -0.187 0.000 0.981 178 Y HN 0.354 nan 8.280 nan 0.000 0.507 179 D N 0.170 120.459 120.400 -0.186 0.000 2.117 179 D HA -0.181 4.459 4.640 0.001 0.000 0.197 179 D C 2.377 178.530 176.300 -0.245 0.000 0.987 179 D CA 1.538 55.403 54.000 -0.225 0.000 0.829 179 D CB -0.466 40.273 40.800 -0.101 0.000 0.961 179 D HN 0.397 nan 8.370 nan 0.000 0.460 180 L N 0.276 121.366 121.223 -0.222 0.000 2.017 180 L HA -0.126 4.215 4.340 0.001 0.000 0.208 180 L C 2.586 179.315 176.870 -0.236 0.000 1.073 180 L CA 0.766 55.482 54.840 -0.207 0.000 0.745 180 L CB -0.353 41.574 42.059 -0.220 0.000 0.894 180 L HN 0.035 nan 8.230 nan 0.000 0.432 181 L N -1.248 119.811 121.223 -0.274 0.000 2.093 181 L HA -0.157 4.183 4.340 0.001 0.000 0.208 181 L C 2.671 179.392 176.870 -0.248 0.000 1.085 181 L CA 0.878 55.565 54.840 -0.254 0.000 0.755 181 L CB -0.518 41.402 42.059 -0.232 0.000 0.904 181 L HN 0.172 nan 8.230 nan 0.000 0.435 182 S N -0.129 115.358 115.700 -0.355 0.000 2.399 182 S HA -0.104 4.366 4.470 0.001 0.000 0.231 182 S C 1.425 175.896 174.600 -0.215 0.000 1.022 182 S CA 1.020 59.008 58.200 -0.354 0.000 0.983 182 S CB -0.213 62.634 63.200 -0.587 0.000 0.803 182 S HN 0.445 nan 8.310 nan 0.000 0.480 183 N N -0.082 118.506 118.700 -0.186 0.000 2.251 183 N HA 0.213 4.954 4.740 0.001 0.000 0.217 183 N C 0.985 176.462 175.510 -0.055 0.000 1.124 183 N CA 0.673 53.656 53.050 -0.113 0.000 0.843 183 N CB 1.219 39.640 38.487 -0.110 0.000 1.024 183 N HN 0.514 nan 8.380 nan 0.000 0.501 184 G N 0.189 108.958 108.800 -0.052 0.000 2.545 184 G HA2 -0.183 3.777 3.960 0.001 0.000 0.195 184 G HA3 -0.183 3.777 3.960 0.001 0.000 0.195 184 G C 0.221 175.153 174.900 0.053 0.000 1.009 184 G CA -0.094 45.021 45.100 0.024 0.000 0.703 184 G HN 0.452 nan 8.290 nan 0.000 0.479 185 A N 0.978 123.746 122.820 -0.088 0.000 2.520 185 A HA 0.479 4.799 4.320 0.001 0.000 0.245 185 A C 1.161 178.528 177.584 -0.362 0.000 1.072 185 A CA 1.049 52.803 52.037 -0.471 0.000 0.761 185 A CB 0.201 18.837 19.000 -0.606 0.000 1.004 185 A HN 0.229 nan 8.150 nan 0.000 0.499 186 D N 0.104 120.266 120.400 -0.396 0.000 2.234 186 D HA 0.078 4.718 4.640 0.001 0.000 0.205 186 D C 0.060 176.258 176.300 -0.171 0.000 0.962 186 D CA 1.882 55.776 54.000 -0.177 0.000 0.855 186 D CB 0.005 40.791 40.800 -0.025 0.000 0.951 186 D HN 0.747 nan 8.370 nan 0.000 0.500 187 Y N -2.062 117.974 120.300 -0.440 0.000 2.609 187 Y HA 0.514 5.064 4.550 0.000 0.000 0.336 187 Y C -0.699 174.916 175.900 -0.475 0.000 1.129 187 Y CA -1.458 56.337 58.100 -0.508 0.000 1.040 187 Y CB 0.698 38.607 38.460 -0.918 0.000 1.310 187 Y HN -0.398 nan 8.280 nan 0.000 0.460 191 D N 0.588 121.017 120.400 0.049 0.000 2.382 191 D HA 0.029 4.669 4.640 0.001 0.000 0.240 191 D C 1.584 177.808 176.300 -0.126 0.000 1.146 191 D CA -0.049 53.944 54.000 -0.011 0.000 0.897 191 D CB 0.995 41.805 40.800 0.017 0.000 1.197 191 D HN 0.307 nan 8.370 nan 0.000 0.432 192 E N 2.148 122.162 120.200 -0.309 0.000 2.265 192 E HA -0.243 4.107 4.350 0.001 0.000 0.196 192 E C 0.571 177.030 176.600 -0.235 0.000 0.996 192 E CA 0.884 56.997 56.400 -0.478 0.000 0.832 192 E CB -0.381 28.674 29.700 -1.074 0.000 0.756 192 E HN 0.590 nan 8.360 nan 0.000 0.491 193 N N 0.954 119.567 118.700 -0.145 0.000 2.236 193 N HA 0.014 4.754 4.740 0.001 0.000 0.196 193 N C 0.215 175.683 175.510 -0.070 0.000 1.114 193 N CA -0.314 52.684 53.050 -0.087 0.000 0.859 193 N CB -0.182 38.274 38.487 -0.053 0.000 0.982 193 N HN 0.100 nan 8.380 nan 0.000 0.493 194 L N 2.102 123.279 121.223 -0.075 0.000 2.283 194 L HA 0.366 4.706 4.340 0.001 0.000 0.287 194 L C 0.762 177.593 176.870 -0.065 0.000 1.073 194 L CA 0.126 54.916 54.840 -0.084 0.000 0.822 194 L CB 0.626 42.630 42.059 -0.092 0.000 1.186 194 L HN 0.298 nan 8.230 nan 0.000 0.436 195 T N -0.077 114.425 114.554 -0.087 0.000 2.312 195 T HA 0.279 4.629 4.350 0.001 0.000 0.175 195 T C 0.438 175.122 174.700 -0.027 0.000 0.727 195 T CA 0.238 62.310 62.100 -0.045 0.000 1.333 195 T CB 0.147 68.973 68.868 -0.069 0.000 2.928 195 T HN 0.329 nan 8.240 nan 0.000 0.403 196 S N 3.011 118.666 115.700 -0.076 0.000 2.399 196 S HA 0.447 4.917 4.470 0.001 0.000 0.198 196 S C -2.647 171.852 174.600 -0.168 0.000 1.294 196 S CA -1.275 56.882 58.200 -0.071 0.000 1.237 196 S CB -0.104 63.108 63.200 0.019 0.000 1.286 196 S HN 0.507 nan 8.310 nan 0.000 0.404 197 P HA 0.169 nan 4.420 nan 0.000 0.275 197 P C 1.493 178.486 177.300 -0.511 0.000 1.266 197 P CA -0.639 62.164 63.100 -0.495 0.000 0.793 197 P CB 0.274 31.372 31.700 -1.002 0.000 1.074 198 W N 1.230 122.357 121.300 -0.287 0.000 2.363 198 W HA -0.205 4.455 4.660 0.001 0.000 0.296 198 W C 1.580 178.025 176.519 -0.122 0.000 1.212 198 W CA 1.113 58.379 57.345 -0.132 0.000 1.260 198 W CB -2.091 27.360 29.460 -0.014 0.000 1.131 198 W HN 0.371 nan 8.180 nan 0.000 0.530 199 Y N 0.579 120.273 120.300 -1.010 0.000 2.578 199 Y HA 0.304 4.854 4.550 0.000 0.000 0.297 199 Y C 0.522 176.163 175.900 -0.431 0.000 1.176 199 Y CA 0.581 58.160 58.100 -0.869 0.000 1.315 199 Y CB -1.016 36.606 38.460 -1.398 0.000 1.031 199 Y HN -0.084 nan 8.280 nan 0.000 0.524 200 N N 1.196 119.538 118.700 -0.597 0.000 3.111 200 N HA 0.062 4.802 4.740 0.001 0.000 0.200 200 N C -1.462 173.879 175.510 -0.282 0.000 1.464 200 N CA -0.244 52.592 53.050 -0.357 0.000 0.758 200 N CB 0.543 38.793 38.487 -0.396 0.000 1.548 200 N HN 0.072 nan 8.380 nan 0.000 0.595 201 R N 1.312 121.727 120.500 -0.143 0.000 2.537 201 R HA 0.082 4.422 4.340 0.001 0.000 0.280 201 R C 1.356 177.677 176.300 0.036 0.000 1.058 201 R CA -0.315 55.763 56.100 -0.036 0.000 1.057 201 R CB 0.089 30.398 30.300 0.014 0.000 0.973 201 R HN 0.443 nan 8.270 nan 0.000 0.438 202 F N 3.447 123.379 119.950 -0.029 0.000 2.091 202 F HA -0.296 4.231 4.527 0.001 0.000 0.299 202 F C 2.267 178.129 175.800 0.105 0.000 1.103 202 F CA 2.281 60.314 58.000 0.054 0.000 1.228 202 F CB 0.166 39.188 39.000 0.037 0.000 0.984 202 F HN 0.627 nan 8.300 nan 0.000 0.477 203 E N 0.275 120.612 120.200 0.228 0.000 2.107 203 E HA -0.211 4.139 4.350 0.001 0.000 0.191 203 E C 1.874 178.480 176.600 0.011 0.000 0.982 203 E CA 1.488 57.970 56.400 0.137 0.000 0.809 203 E CB -0.904 28.896 29.700 0.167 0.000 0.756 203 E HN 0.604 nan 8.360 nan 0.000 0.459 204 E N 1.223 121.425 120.200 0.003 0.000 2.023 204 E HA -0.205 4.145 4.350 0.001 0.000 0.196 204 E C 2.387 178.936 176.600 -0.084 0.000 1.003 204 E CA 2.041 58.424 56.400 -0.027 0.000 0.809 204 E CB -0.227 29.467 29.700 -0.010 0.000 0.755 204 E HN 0.393 nan 8.360 nan 0.000 0.449 205 R N 0.716 121.145 120.500 -0.119 0.000 2.152 205 R HA -0.015 4.326 4.340 0.001 0.000 0.232 205 R C 2.111 178.145 176.300 -0.444 0.000 1.117 205 R CA 1.272 57.254 56.100 -0.198 0.000 0.981 205 R CB -0.260 29.923 30.300 -0.194 0.000 0.870 205 R HN 0.090 nan 8.270 nan 0.000 0.451 206 A N 1.686 124.284 122.820 -0.371 0.000 1.929 206 A HA -0.097 4.223 4.320 0.001 0.000 0.216 206 A C 1.914 179.383 177.584 -0.192 0.000 1.176 206 A CA 1.144 52.987 52.037 -0.324 0.000 0.628 206 A CB -0.222 18.745 19.000 -0.054 0.000 0.816 206 A HN 0.388 nan 8.150 nan 0.000 0.444 207 E N 0.132 120.260 120.200 -0.121 0.000 2.038 207 E HA -0.200 4.150 4.350 0.001 0.000 0.195 207 E C 2.003 178.533 176.600 -0.117 0.000 1.000 207 E CA 1.351 57.703 56.400 -0.080 0.000 0.803 207 E CB -0.469 29.201 29.700 -0.050 0.000 0.750 207 E HN 0.708 nan 8.360 nan 0.000 0.448 208 I N 0.865 121.344 120.570 -0.153 0.000 2.127 208 I HA -0.299 3.871 4.170 0.001 0.000 0.241 208 I C 2.554 178.537 176.117 -0.224 0.000 1.075 208 I CA 1.030 62.231 61.300 -0.165 0.000 1.334 208 I CB -0.214 37.700 38.000 -0.143 0.000 1.040 208 I HN 0.106 nan 8.210 nan 0.000 0.405 209 M N 0.129 119.516 119.600 -0.354 0.000 2.159 209 M HA -0.166 4.315 4.480 0.001 0.000 0.263 209 M C 2.558 178.752 176.300 -0.177 0.000 1.063 209 M CA 1.904 56.970 55.300 -0.390 0.000 1.110 209 M CB -1.495 30.615 32.600 -0.817 0.000 1.374 209 M HN 0.318 nan 8.290 nan 0.000 0.411 210 A N 0.409 123.161 122.820 -0.114 0.000 1.933 210 A HA -0.213 4.107 4.320 0.001 0.000 0.218 210 A C 2.320 179.882 177.584 -0.036 0.000 1.175 210 A CA 2.122 54.144 52.037 -0.025 0.000 0.628 210 A CB -0.638 18.362 19.000 -0.000 0.000 0.814 210 A HN 0.578 nan 8.150 nan 0.000 0.444 211 K N -0.396 119.964 120.400 -0.065 0.000 2.076 211 K HA 0.026 4.347 4.320 0.001 0.000 0.204 211 K C 1.812 178.377 176.600 -0.058 0.000 1.051 211 K CA 1.294 57.546 56.287 -0.058 0.000 0.949 211 K CB -0.292 32.165 32.500 -0.071 0.000 0.726 211 K HN 0.420 nan 8.250 nan 0.000 0.443 212 I N 1.252 121.771 120.570 -0.085 0.000 2.315 212 I HA -0.236 3.934 4.170 0.001 0.000 0.248 212 I C 2.263 178.370 176.117 -0.017 0.000 1.117 212 I CA 0.961 62.230 61.300 -0.052 0.000 1.404 212 I CB -0.080 37.855 38.000 -0.110 0.000 1.071 212 I HN 0.214 nan 8.210 nan 0.000 0.419 213 I N 0.452 121.000 120.570 -0.036 0.000 2.202 213 I HA -0.302 3.868 4.170 0.001 0.000 0.242 213 I C 2.075 178.198 176.117 0.009 0.000 1.091 213 I CA 1.317 62.612 61.300 -0.008 0.000 1.368 213 I CB -0.442 37.569 38.000 0.019 0.000 1.058 213 I HN 0.211 nan 8.210 nan 0.000 0.410 214 D N 0.877 121.282 120.400 0.009 0.000 2.123 214 D HA -0.221 4.419 4.640 0.001 0.000 0.196 214 D C 2.069 178.379 176.300 0.017 0.000 0.992 214 D CA 1.260 55.268 54.000 0.013 0.000 0.833 214 D CB -0.159 40.645 40.800 0.006 0.000 0.954 214 D HN 0.266 nan 8.370 nan 0.000 0.455 215 K N 0.586 121.000 120.400 0.022 0.000 2.002 215 K HA -0.102 4.218 4.320 0.001 0.000 0.209 215 K C 2.042 178.687 176.600 0.076 0.000 1.048 215 K CA 0.927 57.244 56.287 0.049 0.000 0.930 215 K CB -0.059 32.475 32.500 0.056 0.000 0.714 215 K HN -0.084 nan 8.250 nan 0.000 0.438 216 V N 1.837 121.794 119.914 0.072 0.000 2.490 216 V HA -0.210 3.910 4.120 0.001 0.000 0.250 216 V C 1.999 178.089 176.094 -0.007 0.000 1.061 216 V CA 1.857 64.163 62.300 0.009 0.000 1.064 216 V CB -0.441 31.340 31.823 -0.070 0.000 0.670 216 V HN 0.389 nan 8.190 nan 0.000 0.461 217 E N 0.016 120.219 120.200 0.005 0.000 2.072 217 E HA -0.202 4.149 4.350 0.001 0.000 0.191 217 E C 2.177 178.784 176.600 0.011 0.000 0.985 217 E CA 1.039 57.443 56.400 0.007 0.000 0.801 217 E CB -0.251 29.459 29.700 0.017 0.000 0.750 217 E HN 0.524 nan 8.360 nan 0.000 0.452 218 N N 1.512 120.222 118.700 0.017 0.000 2.025 218 N HA -0.208 4.532 4.740 0.001 0.000 0.194 218 N C 1.554 177.073 175.510 0.015 0.000 1.044 218 N CA 1.483 54.543 53.050 0.017 0.000 0.851 218 N CB 0.020 38.518 38.487 0.018 0.000 1.036 218 N HN 0.229 nan 8.380 nan 0.000 0.422 219 E N -1.092 119.121 120.200 0.022 0.000 2.153 219 E HA -0.112 4.238 4.350 0.001 0.000 0.194 219 E C 1.605 178.204 176.600 -0.000 0.000 0.988 219 E CA 1.640 58.051 56.400 0.018 0.000 0.811 219 E CB -0.036 29.689 29.700 0.042 0.000 0.746 219 E HN 0.640 nan 8.360 nan 0.000 0.466 220 T N -4.254 110.294 114.554 -0.010 0.000 2.990 220 T HA 0.293 4.643 4.350 0.001 0.000 0.249 220 T C 1.650 176.345 174.700 -0.007 0.000 1.039 220 T CA 0.419 62.508 62.100 -0.019 0.000 1.036 220 T CB 0.800 69.643 68.868 -0.042 0.000 0.994 220 T HN 0.249 nan 8.240 nan 0.000 0.489 221 G N 1.250 110.050 108.800 0.000 0.000 2.184 221 G HA2 -0.249 3.712 3.960 0.001 0.000 0.264 221 G HA3 -0.249 3.712 3.960 0.001 0.000 0.264 221 G C -0.169 174.737 174.900 0.010 0.000 0.975 221 G CA 0.372 45.477 45.100 0.008 0.000 0.642 221 G HN 0.673 nan 8.290 nan 0.000 0.536 222 E N 0.497 120.699 120.200 0.003 0.000 2.204 222 E HA 0.451 4.801 4.350 0.001 0.000 0.276 222 E C 0.102 176.709 176.600 0.011 0.000 0.974 222 E CA -0.894 55.511 56.400 0.007 0.000 0.815 222 E CB 0.787 30.484 29.700 -0.004 0.000 1.119 222 E HN 0.018 nan 8.360 nan 0.000 0.393 223 K N 2.610 123.027 120.400 0.027 0.000 2.270 223 K HA 0.310 4.630 4.320 0.001 0.000 0.276 223 K C -0.223 176.396 176.600 0.031 0.000 1.023 223 K CA -0.251 56.060 56.287 0.040 0.000 0.955 223 K CB 0.682 33.220 32.500 0.063 0.000 0.975 223 K HN 0.270 nan 8.250 nan 0.000 0.471 224 K N 0.642 121.063 120.400 0.035 0.000 2.443 224 K HA 0.537 4.857 4.320 0.001 0.000 0.251 224 K C -0.112 176.530 176.600 0.070 0.000 0.972 224 K CA -0.680 55.620 56.287 0.021 0.000 0.833 224 K CB 2.241 34.730 32.500 -0.017 0.000 1.317 224 K HN 0.674 nan 8.250 nan 0.000 0.441 225 T N -0.717 113.879 114.554 0.069 0.000 2.671 225 T HA 0.641 4.992 4.350 0.001 0.000 0.300 225 T C -2.099 172.687 174.700 0.143 0.000 1.238 225 T CA -0.556 61.630 62.100 0.144 0.000 1.020 225 T CB 0.866 69.866 68.868 0.220 0.000 1.503 225 T HN 0.534 nan 8.240 nan 0.000 0.497 226 W N 2.722 124.011 121.300 -0.019 0.000 3.036 226 W HA 0.619 5.279 4.660 0.000 0.000 0.337 226 W C -2.299 174.289 176.519 0.116 0.000 1.055 226 W CA -1.873 55.445 57.345 -0.044 0.000 1.248 226 W CB 0.689 30.164 29.460 0.024 0.000 1.335 226 W HN 0.411 nan 8.180 nan 0.000 0.446 227 F N 5.824 125.562 119.950 -0.354 0.000 2.464 227 F HA 0.526 5.054 4.527 0.000 0.000 0.353 227 F C 0.881 176.213 175.800 -0.780 0.000 1.191 227 F CA -1.367 56.327 58.000 -0.510 0.000 1.147 227 F CB -0.411 38.289 39.000 -0.501 0.000 1.294 227 F HN 0.447 nan 8.300 nan 0.000 0.583 228 A N 3.183 125.472 122.820 -0.886 0.000 2.269 228 A HA 0.341 4.661 4.320 0.001 0.000 0.302 228 A C 0.314 177.761 177.584 -0.228 0.000 1.266 228 A CA -0.667 50.683 52.037 -1.145 0.000 0.894 228 A CB -0.006 17.830 19.000 -1.941 0.000 1.147 228 A HN 0.551 nan 8.150 nan 0.000 0.537 229 N N 2.899 121.583 118.700 -0.028 0.000 2.402 229 N HA 0.102 4.843 4.740 0.001 0.000 0.259 229 N C 0.836 176.380 175.510 0.058 0.000 1.167 229 N CA -0.363 52.704 53.050 0.029 0.000 0.949 229 N CB 0.136 38.621 38.487 -0.004 0.000 1.212 229 N HN 0.642 nan 8.380 nan 0.000 0.493 230 I N -0.240 120.272 120.570 -0.096 0.000 3.428 230 I HA 0.133 4.304 4.170 0.001 0.000 0.286 230 I C 0.042 176.024 176.117 -0.225 0.000 1.287 230 I CA -0.118 60.986 61.300 -0.327 0.000 1.396 230 I CB -0.494 37.323 38.000 -0.305 0.000 1.062 230 I HN 0.110 nan 8.210 nan 0.000 0.471 231 T N 3.471 117.942 114.554 -0.139 0.000 2.765 231 T HA 0.345 4.695 4.350 0.001 0.000 0.275 231 T C 0.141 174.775 174.700 -0.109 0.000 1.007 231 T CA 0.860 62.892 62.100 -0.113 0.000 1.175 231 T CB 0.078 68.886 68.868 -0.099 0.000 0.993 231 T HN 0.728 nan 8.240 nan 0.000 0.510 232 A N 3.656 126.421 122.820 -0.092 0.000 2.361 232 A HA 0.486 4.806 4.320 0.001 0.000 0.297 232 A C -1.121 176.432 177.584 -0.052 0.000 1.036 232 A CA -1.030 50.962 52.037 -0.076 0.000 0.589 232 A CB 0.504 19.444 19.000 -0.100 0.000 1.418 232 A HN 0.624 nan 8.150 nan 0.000 0.539 233 D N -0.070 120.307 120.400 -0.038 0.000 2.390 233 D HA 0.157 4.797 4.640 0.001 0.000 0.236 233 D C 1.447 177.737 176.300 -0.018 0.000 1.189 233 D CA 0.081 54.068 54.000 -0.022 0.000 0.887 233 D CB 0.744 41.534 40.800 -0.016 0.000 1.198 233 D HN 0.545 nan 8.370 nan 0.000 0.444 234 L N 1.970 123.193 121.223 -0.000 0.000 1.989 234 L HA -0.234 4.106 4.340 0.001 0.000 0.211 234 L C 2.064 178.954 176.870 0.033 0.000 1.071 234 L CA 1.662 56.517 54.840 0.025 0.000 0.749 234 L CB -0.497 41.579 42.059 0.028 0.000 0.890 234 L HN 0.339 nan 8.230 nan 0.000 0.431 235 L N -0.402 120.832 121.223 0.019 0.000 2.042 235 L HA -0.211 4.129 4.340 0.001 0.000 0.210 235 L C 2.597 179.468 176.870 0.001 0.000 1.076 235 L CA 1.619 56.472 54.840 0.022 0.000 0.749 235 L CB -1.438 40.629 42.059 0.013 0.000 0.893 235 L HN 0.331 nan 8.230 nan 0.000 0.432 236 E N -1.127 119.058 120.200 -0.024 0.000 2.118 236 E HA -0.208 4.142 4.350 0.001 0.000 0.195 236 E C 2.315 178.850 176.600 -0.108 0.000 0.992 236 E CA 1.240 57.602 56.400 -0.063 0.000 0.804 236 E CB -0.250 29.407 29.700 -0.072 0.000 0.741 236 E HN 0.394 nan 8.360 nan 0.000 0.458 237 M N -0.003 119.546 119.600 -0.085 0.000 2.159 237 M HA -0.165 4.315 4.480 0.001 0.000 0.263 237 M C 2.021 178.279 176.300 -0.071 0.000 1.063 237 M CA 1.349 56.583 55.300 -0.111 0.000 1.110 237 M CB -0.255 32.307 32.600 -0.063 0.000 1.374 237 M HN 0.120 nan 8.290 nan 0.000 0.411 238 E N 0.255 120.458 120.200 0.005 0.000 2.085 238 E HA -0.243 4.107 4.350 0.001 0.000 0.194 238 E C 2.035 178.657 176.600 0.038 0.000 0.994 238 E CA 1.306 57.742 56.400 0.060 0.000 0.801 238 E CB -0.121 29.646 29.700 0.112 0.000 0.743 238 E HN 0.596 nan 8.360 nan 0.000 0.453 239 Q N 0.098 119.892 119.800 -0.009 0.000 2.119 239 Q HA -0.118 4.223 4.340 0.001 0.000 0.201 239 Q C 2.149 178.107 176.000 -0.070 0.000 0.972 239 Q CA 1.052 56.842 55.803 -0.021 0.000 0.847 239 Q CB -0.023 28.701 28.738 -0.024 0.000 0.903 239 Q HN 0.136 nan 8.270 nan 0.000 0.433 240 R N 0.137 120.521 120.500 -0.193 0.000 2.090 240 R HA -0.030 4.310 4.340 0.001 0.000 0.228 240 R C 2.217 178.428 176.300 -0.148 0.000 1.110 240 R CA 0.783 56.654 56.100 -0.382 0.000 0.973 240 R CB -0.157 29.531 30.300 -1.020 0.000 0.869 240 R HN 0.204 nan 8.270 nan 0.000 0.440 241 L N 0.527 121.692 121.223 -0.097 0.000 2.046 241 L HA -0.196 4.144 4.340 0.001 0.000 0.208 241 L C 2.580 179.310 176.870 -0.235 0.000 1.077 241 L CA 1.444 56.265 54.840 -0.031 0.000 0.747 241 L CB -0.384 41.763 42.059 0.147 0.000 0.896 241 L HN 0.293 nan 8.230 nan 0.000 0.432 242 E N 0.037 120.108 120.200 -0.215 0.000 2.051 242 E HA -0.204 4.146 4.350 0.001 0.000 0.192 242 E C 2.268 178.738 176.600 -0.217 0.000 0.991 242 E CA 1.492 57.669 56.400 -0.372 0.000 0.799 242 E CB 0.086 29.731 29.700 -0.092 0.000 0.748 242 E HN 0.208 nan 8.360 nan 0.000 0.449 243 V N 1.440 121.333 119.914 -0.035 0.000 2.282 243 V HA -0.313 3.808 4.120 0.001 0.000 0.249 243 V C 2.485 178.627 176.094 0.081 0.000 1.057 243 V CA 1.822 64.168 62.300 0.077 0.000 1.032 243 V CB -0.483 31.487 31.823 0.245 0.000 0.645 243 V HN 0.358 nan 8.190 nan 0.000 0.447 244 L N -0.285 121.003 121.223 0.108 0.000 2.046 244 L HA -0.180 4.161 4.340 0.001 0.000 0.208 244 L C 2.695 179.557 176.870 -0.013 0.000 1.077 244 L CA 1.639 56.539 54.840 0.100 0.000 0.747 244 L CB -0.798 41.325 42.059 0.107 0.000 0.896 244 L HN 0.376 nan 8.230 nan 0.000 0.432 245 A N -0.180 122.531 122.820 -0.182 0.000 1.873 245 A HA -0.218 4.102 4.320 0.001 0.000 0.215 245 A C 1.922 179.444 177.584 -0.103 0.000 1.186 245 A CA 1.840 53.746 52.037 -0.217 0.000 0.616 245 A CB -0.560 18.067 19.000 -0.622 0.000 0.823 245 A HN 0.339 nan 8.150 nan 0.000 0.442 246 D N -0.346 119.991 120.400 -0.105 0.000 2.190 246 D HA -0.120 4.520 4.640 0.001 0.000 0.200 246 D C 1.370 177.671 176.300 0.002 0.000 0.992 246 D CA 0.870 54.850 54.000 -0.034 0.000 0.854 246 D CB -0.154 40.633 40.800 -0.021 0.000 0.936 246 D HN 0.243 nan 8.370 nan 0.000 0.462 247 L N -0.520 120.713 121.223 0.017 0.000 2.558 247 L HA 0.207 4.548 4.340 0.001 0.000 0.225 247 L C 1.609 178.505 176.870 0.044 0.000 1.128 247 L CA 0.669 55.531 54.840 0.037 0.000 0.868 247 L CB -0.771 41.325 42.059 0.061 0.000 1.006 247 L HN 0.168 nan 8.230 nan 0.000 0.454 248 G N -0.173 108.650 108.800 0.039 0.000 2.179 248 G HA2 -0.295 3.665 3.960 0.001 0.000 0.257 248 G HA3 -0.295 3.665 3.960 0.001 0.000 0.257 248 G C 0.511 175.453 174.900 0.070 0.000 1.010 248 G CA 0.505 45.635 45.100 0.050 0.000 0.736 248 G HN 0.333 nan 8.290 nan 0.000 0.513 249 L N -1.474 119.802 121.223 0.088 0.000 2.475 249 L HA 0.448 4.789 4.340 0.001 0.000 0.250 249 L C 1.769 178.691 176.870 0.086 0.000 1.224 249 L CA 0.123 55.040 54.840 0.128 0.000 0.821 249 L CB 0.497 42.680 42.059 0.206 0.000 1.141 249 L HN 0.109 nan 8.230 nan 0.000 0.494 250 K N -1.380 119.079 120.400 0.099 0.000 2.435 250 K HA 0.204 4.524 4.320 0.001 0.000 0.199 250 K C -0.457 176.022 176.600 -0.201 0.000 1.153 250 K CA -0.027 56.247 56.287 -0.022 0.000 0.974 250 K CB 0.599 33.117 32.500 0.031 0.000 0.997 250 K HN 0.436 nan 8.250 nan 0.000 0.547 251 H N -0.590 118.452 119.070 -0.047 0.000 2.637 251 H HA 0.561 5.117 4.556 0.000 0.000 0.363 251 H C -1.371 173.885 175.328 -0.121 0.000 1.131 251 H CA -0.700 55.286 56.048 -0.104 0.000 1.183 251 H CB 2.080 31.842 29.762 -0.000 0.000 1.637 251 H HN 0.100 nan 8.280 nan 0.000 0.531 252 A N 3.307 126.110 122.820 -0.029 0.000 2.343 252 A HA 0.486 4.807 4.320 0.001 0.000 0.316 252 A C -0.698 176.848 177.584 -0.063 0.000 1.104 252 A CA -0.774 51.231 52.037 -0.055 0.000 0.768 252 A CB 0.879 19.855 19.000 -0.041 0.000 1.213 252 A HN 0.725 nan 8.150 nan 0.000 0.456 253 M N 3.599 123.157 119.600 -0.069 0.000 2.264 253 M HA 0.639 5.119 4.480 0.001 0.000 0.352 253 M C -1.740 174.521 176.300 -0.064 0.000 1.173 253 M CA -0.331 54.950 55.300 -0.031 0.000 1.075 253 M CB 0.995 33.609 32.600 0.025 0.000 1.621 253 M HN 0.399 nan 8.290 nan 0.000 0.457 254 V N 3.947 123.807 119.914 -0.091 0.000 2.638 254 V HA 0.291 4.412 4.120 0.001 0.000 0.306 254 V C -1.080 174.932 176.094 -0.136 0.000 1.052 254 V CA -0.945 61.283 62.300 -0.120 0.000 0.885 254 V CB 2.054 33.793 31.823 -0.140 0.000 0.999 254 V HN 0.747 nan 8.190 nan 0.000 0.424 255 D N 3.349 123.676 120.400 -0.121 0.000 2.416 255 D HA 0.121 4.761 4.640 0.001 0.000 0.240 255 D C 1.266 177.467 176.300 -0.165 0.000 1.250 255 D CA 0.063 53.997 54.000 -0.109 0.000 0.967 255 D CB 1.446 42.193 40.800 -0.090 0.000 1.059 255 D HN 0.478 nan 8.370 nan 0.000 0.512 256 V N 0.566 120.312 119.914 -0.279 0.000 2.453 256 V HA -0.198 3.922 4.120 0.001 0.000 0.247 256 V C 1.958 177.855 176.094 -0.328 0.000 1.048 256 V CA 0.813 62.872 62.300 -0.402 0.000 1.049 256 V CB -0.689 30.648 31.823 -0.811 0.000 0.672 256 V HN 0.278 nan 8.190 nan 0.000 0.457 257 V N 0.683 120.462 119.914 -0.225 0.000 2.261 257 V HA -0.223 3.897 4.120 0.001 0.000 0.246 257 V C 2.557 178.609 176.094 -0.070 0.000 1.047 257 V CA 2.675 64.934 62.300 -0.069 0.000 1.015 257 V CB -0.572 31.300 31.823 0.083 0.000 0.642 257 V HN 0.461 nan 8.190 nan 0.000 0.446 258 I N -0.194 120.343 120.570 -0.055 0.000 2.226 258 I HA -0.240 3.930 4.170 0.001 0.000 0.245 258 I C 2.566 178.642 176.117 -0.067 0.000 1.100 258 I CA 1.818 63.094 61.300 -0.040 0.000 1.374 258 I CB -0.644 37.335 38.000 -0.035 0.000 1.057 258 I HN 0.315 nan 8.210 nan 0.000 0.413 259 T N 0.239 114.733 114.554 -0.100 0.000 2.684 259 T HA 0.010 4.360 4.350 0.001 0.000 0.267 259 T C 0.902 175.549 174.700 -0.087 0.000 1.036 259 T CA 1.353 63.401 62.100 -0.088 0.000 1.148 259 T CB -0.526 68.282 68.868 -0.101 0.000 0.863 259 T HN 0.692 nan 8.240 nan 0.000 0.436 260 G N -0.857 107.841 108.800 -0.171 0.000 2.619 260 G HA2 -0.125 3.836 3.960 0.001 0.000 0.686 260 G HA3 -0.125 3.836 3.960 0.001 0.000 0.686 260 G C 0.041 174.841 174.900 -0.167 0.000 1.256 260 G CA -0.315 44.662 45.100 -0.204 0.000 0.826 260 G HN 0.372 nan 8.290 nan 0.000 0.619 261 W N 0.563 121.920 121.300 0.095 0.000 2.519 261 W HA 0.236 4.896 4.660 0.000 0.000 0.266 261 W C 2.424 178.992 176.519 0.081 0.000 1.253 261 W CA 0.879 58.281 57.345 0.095 0.000 1.274 261 W CB 0.049 29.546 29.460 0.061 0.000 1.114 261 W HN 0.913 nan 8.180 nan 0.000 0.596 262 G N 0.278 109.219 108.800 0.236 0.000 2.443 262 G HA2 -0.034 3.926 3.960 0.001 0.000 0.219 262 G HA3 -0.034 3.926 3.960 0.001 0.000 0.219 262 G C 1.483 176.460 174.900 0.128 0.000 1.131 262 G CA 1.103 46.297 45.100 0.158 0.000 0.775 262 G HN 0.284 nan 8.290 nan 0.000 0.547 263 A N -0.846 122.048 122.820 0.123 0.000 2.419 263 A HA 0.512 4.832 4.320 0.001 0.000 0.233 263 A C 1.859 179.542 177.584 0.165 0.000 1.217 263 A CA 0.008 52.124 52.037 0.131 0.000 0.944 263 A CB 0.065 19.121 19.000 0.094 0.000 1.025 263 A HN 0.218 nan 8.150 nan 0.000 0.524 264 L N 0.451 121.766 121.223 0.152 0.000 2.017 264 L HA -0.033 4.308 4.340 0.001 0.000 0.208 264 L C 2.339 179.302 176.870 0.155 0.000 1.073 264 L CA 2.082 57.003 54.840 0.134 0.000 0.745 264 L CB -0.660 41.497 42.059 0.164 0.000 0.894 264 L HN 0.490 nan 8.230 nan 0.000 0.432 265 R N -2.032 118.588 120.500 0.201 0.000 2.081 265 R HA -0.253 4.087 4.340 0.001 0.000 0.235 265 R C 2.402 178.792 176.300 0.150 0.000 1.131 265 R CA 1.865 58.074 56.100 0.180 0.000 0.960 265 R CB -0.510 29.901 30.300 0.185 0.000 0.856 265 R HN 0.451 nan 8.270 nan 0.000 0.436 266 Y N 0.949 121.278 120.300 0.049 0.000 2.145 266 Y HA -0.201 4.349 4.550 0.001 0.000 0.286 266 Y C 2.001 177.908 175.900 0.010 0.000 1.145 266 Y CA 1.375 59.488 58.100 0.021 0.000 1.148 266 Y CB -0.188 38.282 38.460 0.016 0.000 0.981 266 Y HN -0.010 nan 8.280 nan 0.000 0.507 267 I N 0.868 121.422 120.570 -0.027 0.000 2.208 267 I HA -0.299 3.871 4.170 0.001 0.000 0.245 267 I C 2.641 178.679 176.117 -0.133 0.000 1.097 267 I CA 1.554 62.780 61.300 -0.122 0.000 1.363 267 I CB -1.201 36.789 38.000 -0.016 0.000 1.051 267 I HN 0.327 nan 8.210 nan 0.000 0.413 268 R N 1.209 121.676 120.500 -0.055 0.000 2.062 268 R HA -0.180 4.160 4.340 0.001 0.000 0.231 268 R C 1.723 177.985 176.300 -0.063 0.000 1.136 268 R CA 1.841 57.923 56.100 -0.030 0.000 0.948 268 R CB -0.433 29.888 30.300 0.034 0.000 0.845 268 R HN 0.282 nan 8.270 nan 0.000 0.430 269 D N 1.064 121.413 120.400 -0.085 0.000 2.123 269 D HA -0.183 4.457 4.640 0.001 0.000 0.196 269 D C 1.914 178.086 176.300 -0.214 0.000 0.992 269 D CA 0.888 54.821 54.000 -0.112 0.000 0.833 269 D CB -0.336 40.415 40.800 -0.080 0.000 0.954 269 D HN 0.139 nan 8.370 nan 0.000 0.455 270 L N 0.884 121.888 121.223 -0.366 0.000 2.012 270 L HA -0.145 4.195 4.340 0.001 0.000 0.210 270 L C 2.164 178.852 176.870 -0.303 0.000 1.073 270 L CA 1.933 56.502 54.840 -0.450 0.000 0.748 270 L CB -0.867 40.853 42.059 -0.564 0.000 0.891 270 L HN 0.004 nan 8.230 nan 0.000 0.431 271 A N -0.836 121.911 122.820 -0.122 0.000 1.902 271 A HA -0.110 4.211 4.320 0.001 0.000 0.217 271 A C 2.442 180.055 177.584 0.048 0.000 1.181 271 A CA 1.851 53.903 52.037 0.024 0.000 0.623 271 A CB -1.181 17.825 19.000 0.009 0.000 0.818 271 A HN 0.555 nan 8.150 nan 0.000 0.443 272 A N -0.023 122.803 122.820 0.011 0.000 1.908 272 A HA -0.218 4.102 4.320 0.001 0.000 0.218 272 A C 1.800 179.394 177.584 0.016 0.000 1.181 272 A CA 2.012 54.081 52.037 0.053 0.000 0.627 272 A CB -0.675 18.333 19.000 0.014 0.000 0.818 272 A HN 0.448 nan 8.150 nan 0.000 0.445 273 D N -1.329 119.019 120.400 -0.086 0.000 2.149 273 D HA -0.145 4.495 4.640 0.001 0.000 0.198 273 D C 1.329 177.589 176.300 -0.067 0.000 0.990 273 D CA 1.260 55.178 54.000 -0.136 0.000 0.839 273 D CB -0.344 40.285 40.800 -0.286 0.000 0.948 273 D HN 0.568 nan 8.370 nan 0.000 0.460 274 Y N -0.090 120.216 120.300 0.010 0.000 2.578 274 Y HA 0.212 4.762 4.550 0.000 0.000 0.297 274 Y C 1.862 177.797 175.900 0.059 0.000 1.176 274 Y CA 0.433 58.548 58.100 0.025 0.000 1.315 274 Y CB -0.244 38.223 38.460 0.010 0.000 1.031 274 Y HN 0.021 nan 8.280 nan 0.000 0.524 275 G N 0.576 109.515 108.800 0.231 0.000 2.176 275 G HA2 -0.290 3.670 3.960 0.001 0.000 0.252 275 G HA3 -0.290 3.670 3.960 0.001 0.000 0.252 275 G C -0.180 174.882 174.900 0.270 0.000 1.024 275 G CA 0.076 45.351 45.100 0.292 0.000 0.755 275 G HN 0.290 nan 8.290 nan 0.000 0.507 276 L N 0.430 121.746 121.223 0.155 0.000 2.275 276 L HA 0.713 5.053 4.340 0.001 0.000 0.288 276 L C 0.981 177.691 176.870 -0.267 0.000 1.046 276 L CA -0.453 54.339 54.840 -0.080 0.000 0.805 276 L CB 1.610 43.666 42.059 -0.004 0.000 1.193 276 L HN 0.305 nan 8.230 nan 0.000 0.426 277 A N 5.017 127.355 122.820 -0.803 0.000 2.371 277 A HA 0.613 4.933 4.320 0.001 0.000 0.257 277 A C -0.232 177.100 177.584 -0.420 0.000 1.089 277 A CA -0.276 51.260 52.037 -0.835 0.000 0.794 277 A CB 0.143 18.342 19.000 -1.334 0.000 1.029 277 A HN 0.666 nan 8.150 nan 0.000 0.488 278 I N 2.472 122.917 120.570 -0.207 0.000 2.354 278 I HA 0.205 4.376 4.170 0.001 0.000 0.292 278 I C 0.166 176.205 176.117 -0.131 0.000 0.989 278 I CA -0.235 60.987 61.300 -0.129 0.000 1.188 278 I CB 1.153 39.095 38.000 -0.096 0.000 1.342 278 I HN 0.713 nan 8.210 nan 0.000 0.457 279 H N 5.683 124.595 119.070 -0.262 0.000 2.556 279 H HA 0.376 4.933 4.556 0.001 0.000 0.310 279 H C -0.276 174.915 175.328 -0.228 0.000 1.057 279 H CA -0.420 55.403 56.048 -0.374 0.000 1.264 279 H CB 1.514 30.818 29.762 -0.763 0.000 1.404 279 H HN 0.807 nan 8.280 nan 0.000 0.462 280 G N 4.732 113.129 108.800 -0.672 0.000 2.329 280 G HA2 0.099 4.060 3.960 0.001 0.000 0.309 280 G HA3 0.099 4.060 3.960 0.001 0.000 0.309 280 G C -0.745 173.865 174.900 -0.484 0.000 1.110 280 G CA -0.363 44.435 45.100 -0.503 0.000 0.923 280 G HN 0.734 nan 8.290 nan 0.000 0.430 281 H N 2.476 121.291 119.070 -0.426 0.000 2.457 281 H HA 0.270 4.826 4.556 0.001 0.000 0.335 281 H C 0.764 175.882 175.328 -0.350 0.000 1.115 281 H CA -0.634 55.158 56.048 -0.426 0.000 1.219 281 H CB 1.519 31.096 29.762 -0.308 0.000 1.471 281 H HN 0.654 nan 8.280 nan 0.000 0.491 282 R N 2.942 123.135 120.500 -0.511 0.000 2.466 282 R HA 0.418 4.758 4.340 0.001 0.000 0.279 282 R C 0.291 176.600 176.300 0.015 0.000 0.976 282 R CA -0.388 55.564 56.100 -0.246 0.000 1.081 282 R CB 0.200 30.280 30.300 -0.366 0.000 1.215 282 R HN 0.353 nan 8.270 nan 0.000 0.546 283 A N 1.774 124.672 122.820 0.131 0.000 2.598 283 A HA 0.063 4.383 4.320 0.001 0.000 0.239 283 A C 0.935 178.552 177.584 0.054 0.000 1.032 283 A CA 1.129 53.258 52.037 0.153 0.000 0.760 283 A CB -0.184 18.927 19.000 0.185 0.000 0.946 283 A HN 0.847 nan 8.150 nan 0.000 0.512 284 M N 0.492 120.074 119.600 -0.029 0.000 3.038 284 M HA -0.290 4.190 4.480 0.001 0.000 0.218 284 M C 1.050 177.212 176.300 -0.231 0.000 0.566 284 M CA 1.928 57.185 55.300 -0.073 0.000 0.836 284 M CB -2.017 30.598 32.600 0.025 0.000 2.977 284 M HN 1.286 nan 8.290 nan 0.000 0.299 285 H N -0.050 118.838 119.070 -0.303 0.000 2.390 285 H HA 0.199 4.756 4.556 0.001 0.000 0.298 285 H C 1.680 176.532 175.328 -0.793 0.000 1.106 285 H CA 2.247 57.886 56.048 -0.683 0.000 1.297 285 H CB -0.686 28.849 29.762 -0.379 0.000 1.375 285 H HN 0.521 nan 8.280 nan 0.000 0.509 286 A N 1.086 123.170 122.820 -1.226 0.000 2.172 286 A HA 0.137 4.458 4.320 0.001 0.000 0.216 286 A C 2.563 179.892 177.584 -0.424 0.000 1.154 286 A CA 1.001 52.549 52.037 -0.816 0.000 0.701 286 A CB -1.071 17.519 19.000 -0.685 0.000 0.789 286 A HN 0.730 nan 8.150 nan 0.000 0.465 287 A N -0.536 122.060 122.820 -0.373 0.000 2.070 287 A HA 0.114 4.435 4.320 0.001 0.000 0.220 287 A C 1.552 179.133 177.584 -0.005 0.000 1.159 287 A CA 1.514 53.477 52.037 -0.123 0.000 0.656 287 A CB -0.588 18.414 19.000 0.003 0.000 0.800 287 A HN 1.116 nan 8.150 nan 0.000 0.453 288 F N -3.158 116.766 119.950 -0.042 0.000 2.871 288 F HA 0.225 4.752 4.527 0.001 0.000 0.344 288 F C 1.441 177.228 175.800 -0.023 0.000 1.078 288 F CA 0.573 58.542 58.000 -0.050 0.000 1.149 288 F CB -0.419 38.521 39.000 -0.101 0.000 1.087 288 F HN 0.025 nan 8.300 nan 0.000 0.557 289 T N -2.776 111.672 114.554 -0.176 0.000 3.040 289 T HA 0.207 4.557 4.350 0.001 0.000 0.250 289 T C 1.712 176.415 174.700 0.007 0.000 1.058 289 T CA 0.272 62.370 62.100 -0.003 0.000 0.988 289 T CB -0.037 68.854 68.868 0.038 0.000 0.993 289 T HN 0.370 nan 8.240 nan 0.000 0.519 290 R N 1.380 121.861 120.500 -0.032 0.000 2.080 290 R HA 0.149 4.489 4.340 0.001 0.000 0.222 290 R C 0.657 176.971 176.300 0.023 0.000 1.107 290 R CA 0.280 56.370 56.100 -0.016 0.000 0.980 290 R CB -0.100 30.169 30.300 -0.051 0.000 0.879 290 R HN 0.235 nan 8.270 nan 0.000 0.439 291 N N 1.869 120.605 118.700 0.061 0.000 2.416 291 N HA 0.007 4.747 4.740 0.001 0.000 0.265 291 N C -1.923 173.643 175.510 0.094 0.000 1.195 291 N CA -1.597 51.521 53.050 0.113 0.000 0.943 291 N CB 1.541 40.134 38.487 0.178 0.000 1.115 291 N HN 0.109 nan 8.380 nan 0.000 0.481 292 P HA -0.073 nan 4.420 nan 0.000 0.234 292 P C 0.009 177.171 177.300 -0.229 0.000 1.167 292 P CA 1.085 64.094 63.100 -0.152 0.000 0.763 292 P CB 0.030 31.567 31.700 -0.272 0.000 0.835 293 Y N -2.081 118.300 120.300 0.134 0.000 2.481 293 Y HA 0.295 4.846 4.550 0.001 0.000 0.247 293 Y C 0.586 176.651 175.900 0.274 0.000 1.151 293 Y CA -0.184 58.025 58.100 0.181 0.000 1.238 293 Y CB 0.339 38.892 38.460 0.153 0.000 1.179 293 Y HN 0.016 nan 8.280 nan 0.000 0.524 294 H N -0.791 118.424 119.070 0.243 0.000 3.137 294 H HA 0.548 5.104 4.556 0.001 0.000 0.336 294 H C -0.048 175.369 175.328 0.148 0.000 1.055 294 H CA -0.149 56.034 56.048 0.225 0.000 1.349 294 H CB 0.970 30.849 29.762 0.194 0.000 1.939 294 H HN 0.256 nan 8.280 nan 0.000 0.487 295 G N 2.663 111.282 108.800 -0.302 0.000 2.236 295 G HA2 0.013 3.973 3.960 0.001 0.000 0.231 295 G HA3 0.013 3.973 3.960 0.001 0.000 0.231 295 G C -1.543 173.315 174.900 -0.070 0.000 1.334 295 G CA -0.361 44.538 45.100 -0.336 0.000 1.137 295 G HN 0.622 nan 8.290 nan 0.000 0.482 296 I N 1.315 121.950 120.570 0.108 0.000 2.447 296 I HA 0.493 4.663 4.170 0.001 0.000 0.287 296 I C 0.701 176.965 176.117 0.245 0.000 1.023 296 I CA -0.639 60.793 61.300 0.219 0.000 1.083 296 I CB 1.936 40.070 38.000 0.223 0.000 1.245 296 I HN 0.604 nan 8.210 nan 0.000 0.434 297 S N 4.597 120.399 115.700 0.172 0.000 2.568 297 S HA 0.040 4.510 4.470 0.001 0.000 0.282 297 S C 1.074 175.771 174.600 0.162 0.000 1.338 297 S CA -0.349 57.936 58.200 0.142 0.000 1.045 297 S CB 0.660 63.936 63.200 0.126 0.000 0.873 297 S HN 0.645 nan 8.310 nan 0.000 0.516 298 M N 5.064 124.736 119.600 0.121 0.000 2.279 298 M HA 0.030 4.510 4.480 0.001 0.000 0.264 298 M C 1.273 177.608 176.300 0.059 0.000 1.062 298 M CA 1.577 56.918 55.300 0.068 0.000 1.099 298 M CB -0.844 31.751 32.600 -0.009 0.000 1.394 298 M HN 0.843 nan 8.290 nan 0.000 0.426 299 F N -0.637 119.280 119.950 -0.056 0.000 2.161 299 F HA -0.200 4.327 4.527 0.001 0.000 0.300 299 F C 1.762 177.483 175.800 -0.132 0.000 1.089 299 F CA 1.670 59.594 58.000 -0.127 0.000 1.282 299 F CB -0.263 38.650 39.000 -0.145 0.000 1.010 299 F HN -0.022 nan 8.300 nan 0.000 0.485 300 V N 0.637 120.627 119.914 0.127 0.000 2.358 300 V HA -0.296 3.824 4.120 0.001 0.000 0.246 300 V C 2.414 178.427 176.094 -0.134 0.000 1.047 300 V CA 1.840 64.130 62.300 -0.017 0.000 1.035 300 V CB -0.629 31.207 31.823 0.021 0.000 0.658 300 V HN 0.355 nan 8.190 nan 0.000 0.452 301 L N 0.070 121.266 121.223 -0.045 0.000 2.012 301 L HA -0.192 4.148 4.340 0.001 0.000 0.210 301 L C 2.815 179.582 176.870 -0.171 0.000 1.073 301 L CA 1.705 56.481 54.840 -0.106 0.000 0.748 301 L CB -1.009 41.120 42.059 0.117 0.000 0.891 301 L HN 0.378 nan 8.230 nan 0.000 0.431 302 A N 0.405 123.153 122.820 -0.121 0.000 1.873 302 A HA -0.312 4.009 4.320 0.001 0.000 0.218 302 A C 2.427 179.862 177.584 -0.249 0.000 1.193 302 A CA 2.427 54.362 52.037 -0.169 0.000 0.629 302 A CB -0.601 18.217 19.000 -0.303 0.000 0.826 302 A HN 0.378 nan 8.150 nan 0.000 0.447 303 K N -0.423 119.755 120.400 -0.370 0.000 2.026 303 K HA -0.080 4.241 4.320 0.001 0.000 0.208 303 K C 1.991 178.413 176.600 -0.295 0.000 1.048 303 K CA 1.485 57.578 56.287 -0.324 0.000 0.929 303 K CB -0.344 31.932 32.500 -0.372 0.000 0.713 303 K HN 0.484 nan 8.250 nan 0.000 0.439 304 L N 0.087 121.101 121.223 -0.349 0.000 2.046 304 L HA -0.211 4.129 4.340 0.001 0.000 0.208 304 L C 2.466 179.223 176.870 -0.188 0.000 1.077 304 L CA 1.275 55.901 54.840 -0.356 0.000 0.747 304 L CB -0.639 41.187 42.059 -0.388 0.000 0.896 304 L HN 0.214 nan 8.230 nan 0.000 0.432 305 Y N -0.203 120.103 120.300 0.009 0.000 2.242 305 Y HA -0.201 4.349 4.550 0.001 0.000 0.291 305 Y C 2.803 178.652 175.900 -0.085 0.000 1.137 305 Y CA 1.052 59.145 58.100 -0.012 0.000 1.181 305 Y CB -0.671 37.755 38.460 -0.056 0.000 0.989 305 Y HN 0.103 nan 8.280 nan 0.000 0.527 306 R N 0.474 120.972 120.500 -0.004 0.000 2.081 306 R HA -0.162 4.178 4.340 0.001 0.000 0.235 306 R C 2.022 178.272 176.300 -0.082 0.000 1.131 306 R CA 1.535 57.584 56.100 -0.084 0.000 0.960 306 R CB -0.538 29.642 30.300 -0.200 0.000 0.856 306 R HN 0.352 nan 8.270 nan 0.000 0.436 307 L N 0.439 121.558 121.223 -0.174 0.000 2.017 307 L HA -0.182 4.158 4.340 0.001 0.000 0.208 307 L C 2.530 179.300 176.870 -0.167 0.000 1.073 307 L CA 1.267 55.912 54.840 -0.325 0.000 0.745 307 L CB -0.364 41.138 42.059 -0.928 0.000 0.894 307 L HN 0.264 nan 8.230 nan 0.000 0.432 308 I N -0.418 120.114 120.570 -0.064 0.000 2.264 308 I HA -0.203 3.968 4.170 0.001 0.000 0.248 308 I C 1.402 177.613 176.117 0.156 0.000 1.111 308 I CA 1.408 62.828 61.300 0.200 0.000 1.382 308 I CB -0.354 37.810 38.000 0.274 0.000 1.060 308 I HN 0.530 nan 8.210 nan 0.000 0.418 309 G N 0.664 109.519 108.800 0.090 0.000 2.157 309 G HA2 -0.106 3.855 3.960 0.001 0.000 0.114 309 G HA3 -0.106 3.855 3.960 0.001 0.000 0.114 309 G C 0.015 174.935 174.900 0.033 0.000 1.041 309 G CA -0.776 44.360 45.100 0.060 0.000 0.714 309 G HN 0.055 nan 8.290 nan 0.000 0.492 310 I N 1.808 122.389 120.570 0.017 0.000 2.587 310 I HA 0.136 4.306 4.170 0.001 0.000 0.284 310 I C 1.032 177.119 176.117 -0.049 0.000 1.134 310 I CA -0.096 61.177 61.300 -0.046 0.000 1.410 310 I CB 0.455 38.393 38.000 -0.104 0.000 1.392 310 I HN 0.141 nan 8.210 nan 0.000 0.545 311 D N 4.995 125.369 120.400 -0.044 0.000 2.183 311 D HA -0.071 4.569 4.640 0.001 0.000 0.203 311 D C 0.324 176.629 176.300 0.008 0.000 0.969 311 D CA 1.185 55.183 54.000 -0.003 0.000 0.842 311 D CB 0.544 41.357 40.800 0.022 0.000 0.957 311 D HN 0.625 nan 8.370 nan 0.000 0.484 312 Q N 0.098 119.858 119.800 -0.067 0.000 2.331 312 Q HA 0.596 4.937 4.340 0.001 0.000 0.272 312 Q C -1.436 174.410 176.000 -0.256 0.000 1.062 312 Q CA -0.625 55.135 55.803 -0.072 0.000 0.806 312 Q CB 3.110 31.830 28.738 -0.030 0.000 1.312 312 Q HN -0.068 nan 8.270 nan 0.000 0.431 313 L N 1.138 122.245 121.223 -0.193 0.000 2.455 313 L HA 0.388 4.728 4.340 0.001 0.000 0.264 313 L C -1.256 175.525 176.870 -0.150 0.000 0.968 313 L CA -0.269 54.443 54.840 -0.214 0.000 0.827 313 L CB 1.902 43.867 42.059 -0.157 0.000 1.317 313 L HN 0.684 nan 8.230 nan 0.000 0.407 314 H N 3.880 122.778 119.070 -0.287 0.000 2.803 314 H HA 0.287 4.844 4.556 0.001 0.000 0.330 314 H C 0.489 175.688 175.328 -0.215 0.000 1.057 314 H CA 0.601 56.517 56.048 -0.221 0.000 1.458 314 H CB 1.616 31.202 29.762 -0.293 0.000 1.470 314 H HN 0.608 nan 8.280 nan 0.000 0.560 315 V N 0.204 120.071 119.914 -0.080 0.000 3.398 315 V HA 0.441 4.561 4.120 0.001 0.000 0.298 315 V C 0.855 176.908 176.094 -0.068 0.000 1.496 315 V CA 0.320 62.564 62.300 -0.093 0.000 1.044 315 V CB 0.391 32.165 31.823 -0.081 0.000 0.880 315 V HN 1.053 nan 8.190 nan 0.000 0.443 316 G N 1.310 110.083 108.800 -0.045 0.000 2.525 316 G HA2 0.078 4.038 3.960 0.001 0.000 0.685 316 G HA3 0.078 4.038 3.960 0.001 0.000 0.685 316 G C 0.039 174.925 174.900 -0.023 0.000 1.290 316 G CA 0.206 45.294 45.100 -0.020 0.000 0.915 316 G HN 1.343 nan 8.290 nan 0.000 0.548 317 T N -2.649 111.895 114.554 -0.017 0.000 3.293 317 T HA 0.682 5.032 4.350 0.001 0.000 0.276 317 T C 1.276 175.960 174.700 -0.026 0.000 1.003 317 T CA 1.420 63.503 62.100 -0.029 0.000 0.916 317 T CB 0.308 69.153 68.868 -0.038 0.000 1.134 317 T HN 2.635 nan 8.240 nan 0.000 0.530 318 A N 0.168 122.978 122.820 -0.016 0.000 2.665 318 A HA 0.102 4.422 4.320 0.001 0.000 0.301 318 A C 1.933 179.512 177.584 -0.008 0.000 1.509 318 A CA 1.085 53.117 52.037 -0.008 0.000 0.789 318 A CB -2.140 16.854 19.000 -0.009 0.000 1.024 318 A HN 2.287 nan 8.150 nan 0.000 0.460 319 G N -2.677 106.119 108.800 -0.007 0.000 2.253 319 G HA2 0.036 3.996 3.960 0.001 0.000 0.251 319 G HA3 0.036 3.996 3.960 0.001 0.000 0.251 319 G C 1.440 176.332 174.900 -0.013 0.000 0.998 319 G CA 1.273 46.370 45.100 -0.005 0.000 0.621 319 G HN 2.302 nan 8.290 nan 0.000 0.524 320 A N 0.358 123.160 122.820 -0.030 0.000 2.119 320 A HA 0.604 4.925 4.320 0.001 0.000 0.216 320 A C 1.726 179.273 177.584 -0.062 0.000 1.152 320 A CA 2.033 54.039 52.037 -0.052 0.000 0.708 320 A CB -0.252 18.697 19.000 -0.086 0.000 0.805 320 A HN 1.766 nan 8.150 nan 0.000 0.460 321 G N -0.850 107.922 108.800 -0.046 0.000 2.753 321 G HA2 0.413 4.374 3.960 0.001 0.000 0.285 321 G HA3 0.413 4.374 3.960 0.001 0.000 0.285 321 G C 0.651 175.540 174.900 -0.019 0.000 1.344 321 G CA 0.102 45.175 45.100 -0.045 0.000 1.050 321 G HN 0.297 nan 8.290 nan 0.000 0.532 322 K N -1.312 119.081 120.400 -0.012 0.000 2.366 322 K HA 0.163 4.484 4.320 0.001 0.000 0.198 322 K C 0.325 176.929 176.600 0.007 0.000 1.044 322 K CA 0.421 56.709 56.287 0.001 0.000 0.973 322 K CB -0.167 32.336 32.500 0.005 0.000 0.767 322 K HN 0.230 nan 8.250 nan 0.000 0.475 323 L N 2.151 123.381 121.223 0.010 0.000 2.325 323 L HA 0.275 4.615 4.340 0.001 0.000 0.278 323 L C 0.312 177.190 176.870 0.014 0.000 1.023 323 L CA -1.089 53.760 54.840 0.015 0.000 0.811 323 L CB 1.548 43.625 42.059 0.030 0.000 1.249 323 L HN 0.132 nan 8.230 nan 0.000 0.431 324 E N 1.873 122.079 120.200 0.009 0.000 2.442 324 E HA 0.284 4.635 4.350 0.001 0.000 0.262 324 E C -0.210 176.403 176.600 0.022 0.000 1.004 324 E CA 0.487 56.893 56.400 0.011 0.000 0.928 324 E CB 1.042 30.743 29.700 0.002 0.000 0.937 324 E HN 0.780 nan 8.360 nan 0.000 0.446 325 G N 4.239 113.048 108.800 0.016 0.000 2.151 325 G HA2 0.020 3.980 3.960 0.001 0.000 0.183 325 G HA3 0.020 3.980 3.960 0.001 0.000 0.183 325 G C -0.793 174.111 174.900 0.008 0.000 1.472 325 G CA -0.742 44.367 45.100 0.015 0.000 1.060 325 G HN 0.366 nan 8.290 nan 0.000 0.641 326 E N 1.251 121.455 120.200 0.006 0.000 2.359 326 E HA 0.391 4.742 4.350 0.001 0.000 0.255 326 E C 1.598 178.204 176.600 0.010 0.000 1.191 326 E CA -0.905 55.499 56.400 0.007 0.000 0.952 326 E CB 1.118 30.822 29.700 0.007 0.000 1.152 326 E HN 0.553 nan 8.360 nan 0.000 0.496 327 R N 0.751 121.259 120.500 0.014 0.000 2.080 327 R HA -0.216 4.125 4.340 0.001 0.000 0.236 327 R C 1.947 178.264 176.300 0.028 0.000 1.137 327 R CA 2.514 58.625 56.100 0.017 0.000 0.943 327 R CB -0.543 29.768 30.300 0.019 0.000 0.846 327 R HN 0.692 nan 8.270 nan 0.000 0.431 328 D N 0.271 120.692 120.400 0.035 0.000 2.117 328 D HA -0.068 4.573 4.640 0.001 0.000 0.198 328 D C 1.956 178.294 176.300 0.064 0.000 0.982 328 D CA 1.333 55.366 54.000 0.055 0.000 0.828 328 D CB -0.387 40.450 40.800 0.062 0.000 0.967 328 D HN 0.323 nan 8.370 nan 0.000 0.464 329 I N 0.927 121.520 120.570 0.038 0.000 2.118 329 I HA -0.236 3.934 4.170 0.001 0.000 0.241 329 I C 2.923 179.069 176.117 0.049 0.000 1.070 329 I CA 1.956 63.280 61.300 0.040 0.000 1.327 329 I CB -0.585 37.418 38.000 0.005 0.000 1.034 329 I HN 0.210 nan 8.210 nan 0.000 0.405 330 T N 1.188 115.758 114.554 0.027 0.000 2.720 330 T HA -0.158 4.193 4.350 0.001 0.000 0.268 330 T C 1.895 176.609 174.700 0.023 0.000 1.037 330 T CA 1.416 63.524 62.100 0.013 0.000 1.144 330 T CB -0.322 68.547 68.868 0.001 0.000 0.864 330 T HN 0.257 nan 8.240 nan 0.000 0.444 331 I N 0.905 121.501 120.570 0.043 0.000 2.226 331 I HA -0.197 3.973 4.170 0.001 0.000 0.245 331 I C 2.825 178.996 176.117 0.089 0.000 1.100 331 I CA 1.080 62.414 61.300 0.057 0.000 1.374 331 I CB -0.330 37.709 38.000 0.065 0.000 1.057 331 I HN 0.174 nan 8.210 nan 0.000 0.413 332 Q N 0.474 120.351 119.800 0.127 0.000 2.079 332 Q HA -0.136 4.205 4.340 0.001 0.000 0.200 332 Q C 1.965 178.033 176.000 0.114 0.000 0.974 332 Q CA 1.209 57.135 55.803 0.204 0.000 0.840 332 Q CB -0.704 28.151 28.738 0.195 0.000 0.898 332 Q HN 0.508 nan 8.270 nan 0.000 0.430 333 N N 1.107 119.835 118.700 0.047 0.000 2.061 333 N HA -0.158 4.583 4.740 0.001 0.000 0.193 333 N C 1.640 177.061 175.510 -0.148 0.000 1.030 333 N CA 1.734 54.724 53.050 -0.101 0.000 0.856 333 N CB -0.372 38.074 38.487 -0.068 0.000 1.023 333 N HN 0.297 nan 8.380 nan 0.000 0.424 334 A N 1.265 124.046 122.820 -0.066 0.000 1.897 334 A HA -0.054 4.267 4.320 0.001 0.000 0.215 334 A C 2.252 179.794 177.584 -0.070 0.000 1.181 334 A CA 0.963 52.962 52.037 -0.063 0.000 0.620 334 A CB -0.318 18.671 19.000 -0.018 0.000 0.821 334 A HN 0.217 nan 8.150 nan 0.000 0.443 335 R N -1.085 119.412 120.500 -0.006 0.000 2.073 335 R HA -0.117 4.223 4.340 0.001 0.000 0.234 335 R C 1.946 178.216 176.300 -0.051 0.000 1.134 335 R CA 1.549 57.688 56.100 0.064 0.000 0.952 335 R CB -0.559 29.910 30.300 0.281 0.000 0.850 335 R HN 0.480 nan 8.270 nan 0.000 0.433 336 I N 1.129 121.540 120.570 -0.265 0.000 2.454 336 I HA -0.189 3.981 4.170 0.001 0.000 0.254 336 I C 1.862 177.665 176.117 -0.523 0.000 1.156 336 I CA 1.235 62.215 61.300 -0.534 0.000 1.433 336 I CB -0.052 37.223 38.000 -1.207 0.000 1.082 336 I HN 0.135 nan 8.210 nan 0.000 0.432 337 L N -0.766 120.217 121.223 -0.400 0.000 2.217 337 L HA -0.108 4.232 4.340 0.001 0.000 0.211 337 L C 2.384 179.030 176.870 -0.374 0.000 1.107 337 L CA 1.027 55.647 54.840 -0.367 0.000 0.783 337 L CB -0.336 41.584 42.059 -0.233 0.000 0.919 337 L HN 0.169 nan 8.230 nan 0.000 0.442 338 R N -1.004 119.317 120.500 -0.298 0.000 2.257 338 R HA 0.142 4.483 4.340 0.001 0.000 0.195 338 R C 0.261 176.437 176.300 -0.208 0.000 0.921 338 R CA -0.096 55.864 56.100 -0.232 0.000 1.069 338 R CB 0.471 30.686 30.300 -0.143 0.000 1.115 338 R HN 0.286 nan 8.270 nan 0.000 0.571 339 E N 0.434 120.539 120.200 -0.159 0.000 2.349 339 E HA 0.109 4.459 4.350 0.001 0.000 0.265 339 E C 0.257 176.842 176.600 -0.025 0.000 1.064 339 E CA -0.254 56.126 56.400 -0.034 0.000 0.886 339 E CB 1.472 31.238 29.700 0.110 0.000 1.036 339 E HN -0.017 nan 8.360 nan 0.000 0.413 340 S N 0.527 116.265 115.700 0.063 0.000 2.425 340 S HA -0.089 4.381 4.470 0.001 0.000 0.225 340 S C 0.348 175.086 174.600 0.230 0.000 1.024 340 S CA 0.667 58.939 58.200 0.121 0.000 0.951 340 S CB -0.009 63.231 63.200 0.066 0.000 0.796 340 S HN 0.507 nan 8.310 nan 0.000 0.498 341 H N -0.040 119.105 119.070 0.126 0.000 2.716 341 H HA 0.326 4.883 4.556 0.001 0.000 0.260 341 H C -1.301 174.129 175.328 0.170 0.000 1.280 341 H CA -0.894 55.223 56.048 0.114 0.000 1.506 341 H CB 0.230 30.003 29.762 0.018 0.000 1.514 341 H HN 0.261 nan 8.280 nan 0.000 0.502 342 Y N 4.363 124.869 120.300 0.344 0.000 2.442 342 Y HA 0.215 4.765 4.550 0.001 0.000 0.330 342 Y C -0.778 175.292 175.900 0.284 0.000 1.129 342 Y CA 0.066 58.336 58.100 0.283 0.000 1.365 342 Y CB 0.398 39.050 38.460 0.319 0.000 1.233 342 Y HN 0.448 nan 8.280 nan 0.000 0.529 343 K N 8.801 128.920 120.400 -0.469 0.000 2.545 343 K HA 0.329 4.650 4.320 0.001 0.000 0.252 343 K C -2.771 173.463 176.600 -0.611 0.000 0.948 343 K CA -2.002 54.074 56.287 -0.351 0.000 0.827 343 K CB 1.697 34.091 32.500 -0.177 0.000 1.128 343 K HN 0.470 nan 8.250 nan 0.000 0.429 344 P HA 0.044 nan 4.420 nan 0.000 0.275 344 P C -0.685 176.547 177.300 -0.114 0.000 1.228 344 P CA -0.295 62.682 63.100 -0.206 0.000 0.786 344 P CB 0.622 32.373 31.700 0.084 0.000 0.927 345 D N 1.016 121.383 120.400 -0.054 0.000 2.443 345 D HA 0.015 4.655 4.640 0.001 0.000 0.234 345 D C 1.840 178.117 176.300 -0.039 0.000 1.172 345 D CA 0.443 54.420 54.000 -0.037 0.000 0.878 345 D CB 0.247 41.047 40.800 -0.002 0.000 1.204 345 D HN 0.545 nan 8.370 nan 0.000 0.453 346 E N 1.892 122.067 120.200 -0.042 0.000 2.130 346 E HA -0.231 4.119 4.350 0.001 0.000 0.196 346 E C 1.295 177.857 176.600 -0.064 0.000 0.998 346 E CA 1.229 57.600 56.400 -0.048 0.000 0.806 346 E CB -0.509 29.168 29.700 -0.039 0.000 0.738 346 E HN 0.394 nan 8.360 nan 0.000 0.459 347 N N 0.796 119.463 118.700 -0.055 0.000 2.383 347 N HA -0.025 4.715 4.740 0.001 0.000 0.192 347 N C -0.378 175.065 175.510 -0.112 0.000 1.141 347 N CA 0.227 53.231 53.050 -0.077 0.000 0.851 347 N CB 0.277 38.738 38.487 -0.044 0.000 0.976 347 N HN 0.359 nan 8.380 nan 0.000 0.465 348 D N 1.352 121.695 120.400 -0.096 0.000 2.365 348 D HA 0.030 4.670 4.640 0.001 0.000 0.237 348 D C 1.314 177.442 176.300 -0.287 0.000 1.190 348 D CA -0.305 53.630 54.000 -0.108 0.000 0.867 348 D CB 1.254 42.081 40.800 0.045 0.000 1.050 348 D HN -0.047 nan 8.370 nan 0.000 0.491 349 V N 2.019 121.575 119.914 -0.598 0.000 3.649 349 V HA 0.141 4.261 4.120 0.001 0.000 0.275 349 V C 1.019 176.662 176.094 -0.751 0.000 1.281 349 V CA 0.427 62.277 62.300 -0.749 0.000 1.143 349 V CB -0.957 30.282 31.823 -0.974 0.000 0.892 349 V HN 0.278 nan 8.190 nan 0.000 0.441 350 F N 0.533 120.227 119.950 -0.426 0.000 2.622 350 F HA 0.424 4.951 4.527 0.000 0.000 0.288 350 F C 1.213 176.637 175.800 -0.627 0.000 1.120 350 F CA -0.236 57.392 58.000 -0.621 0.000 1.423 350 F CB -0.204 38.196 39.000 -0.999 0.000 1.127 350 F HN 0.306 nan 8.300 nan 0.000 0.588 351 H N -0.496 118.545 119.070 -0.049 0.000 2.622 351 H HA 0.586 5.142 4.556 0.001 0.000 0.363 351 H C -1.090 174.280 175.328 0.070 0.000 1.151 351 H CA -1.092 54.890 56.048 -0.109 0.000 1.184 351 H CB 2.001 31.599 29.762 -0.274 0.000 1.643 351 H HN -0.246 nan 8.280 nan 0.000 0.531 352 L N 1.200 122.593 121.223 0.283 0.000 2.330 352 L HA 0.227 4.567 4.340 0.001 0.000 0.271 352 L C 0.364 177.466 176.870 0.388 0.000 1.013 352 L CA -0.611 54.377 54.840 0.245 0.000 0.816 352 L CB 1.547 43.706 42.059 0.167 0.000 1.287 352 L HN 0.696 nan 8.230 nan 0.000 0.435 353 E N 1.504 121.862 120.200 0.263 0.000 2.452 353 E HA 0.122 4.473 4.350 0.001 0.000 0.261 353 E C -0.989 175.839 176.600 0.380 0.000 0.987 353 E CA 0.129 56.712 56.400 0.305 0.000 0.926 353 E CB 0.552 30.361 29.700 0.182 0.000 0.934 353 E HN 0.476 nan 8.360 nan 0.000 0.452 354 Q N 3.325 123.345 119.800 0.367 0.000 2.275 354 Q HA 0.261 4.601 4.340 0.001 0.000 0.258 354 Q C -1.797 174.134 176.000 -0.114 0.000 0.960 354 Q CA -0.576 55.306 55.803 0.132 0.000 0.801 354 Q CB 1.255 29.989 28.738 -0.007 0.000 1.302 354 Q HN 0.403 nan 8.270 nan 0.000 0.433 355 K N 3.200 123.400 120.400 -0.333 0.000 2.143 355 K HA 0.353 4.673 4.320 0.001 0.000 0.272 355 K C -0.329 175.963 176.600 -0.513 0.000 1.001 355 K CA -0.235 55.724 56.287 -0.547 0.000 0.915 355 K CB 0.767 32.709 32.500 -0.929 0.000 1.047 355 K HN 0.594 nan 8.250 nan 0.000 0.458 356 F N 1.003 120.807 119.950 -0.243 0.000 2.704 356 F HA 0.098 4.625 4.527 0.001 0.000 0.304 356 F C 0.169 176.023 175.800 0.091 0.000 1.094 356 F CA -0.216 57.765 58.000 -0.032 0.000 1.275 356 F CB -0.060 38.911 39.000 -0.048 0.000 1.073 356 F HN 0.647 nan 8.300 nan 0.000 0.586 357 Y N -1.054 119.304 120.300 0.098 0.000 2.835 357 Y HA -0.502 4.049 4.550 0.001 0.000 0.470 357 Y C 2.223 178.166 175.900 0.072 0.000 1.154 357 Y CA 1.228 59.362 58.100 0.057 0.000 2.680 357 Y CB -1.964 36.508 38.460 0.020 0.000 1.184 357 Y HN -0.146 nan 8.280 nan 0.000 0.622 358 S N 0.139 115.995 115.700 0.259 0.000 2.496 358 S HA 0.130 4.601 4.470 0.001 0.000 0.224 358 S C 0.398 175.066 174.600 0.113 0.000 0.996 358 S CA 0.217 58.501 58.200 0.140 0.000 0.927 358 S CB -0.280 62.979 63.200 0.099 0.000 0.774 358 S HN 0.243 nan 8.310 nan 0.000 0.524 359 I N 3.803 124.471 120.570 0.162 0.000 2.845 359 I HA -0.036 4.134 4.170 0.001 0.000 0.290 359 I C 0.707 176.843 176.117 0.033 0.000 1.202 359 I CA 0.600 61.976 61.300 0.125 0.000 1.406 359 I CB -0.520 37.617 38.000 0.228 0.000 1.383 359 I HN 0.142 nan 8.210 nan 0.000 0.549 360 K N 4.541 124.935 120.400 -0.010 0.000 2.276 360 K HA 0.339 4.660 4.320 0.001 0.000 0.259 360 K C 0.371 176.890 176.600 -0.134 0.000 1.001 360 K CA -0.467 55.783 56.287 -0.061 0.000 0.927 360 K CB 0.579 33.048 32.500 -0.052 0.000 0.969 360 K HN 0.737 nan 8.250 nan 0.000 0.490 361 A N 1.200 123.920 122.820 -0.167 0.000 2.440 361 A HA 0.413 4.733 4.320 0.001 0.000 0.251 361 A C -0.149 177.308 177.584 -0.212 0.000 1.089 361 A CA -0.212 51.687 52.037 -0.229 0.000 0.779 361 A CB 0.294 19.158 19.000 -0.226 0.000 1.022 361 A HN 0.712 nan 8.150 nan 0.000 0.492 362 A N 1.657 124.350 122.820 -0.212 0.000 2.295 362 A HA 0.669 4.990 4.320 0.001 0.000 0.318 362 A C -0.598 176.917 177.584 -0.114 0.000 1.134 362 A CA -0.461 51.491 52.037 -0.141 0.000 0.827 362 A CB 0.236 19.166 19.000 -0.117 0.000 1.136 362 A HN 0.709 nan 8.150 nan 0.000 0.493 363 F N 2.277 122.172 119.950 -0.091 0.000 2.434 363 F HA 0.351 4.879 4.527 0.000 0.000 0.358 363 F C -1.979 173.758 175.800 -0.106 0.000 1.136 363 F CA -2.226 55.727 58.000 -0.078 0.000 1.157 363 F CB 0.815 39.784 39.000 -0.052 0.000 1.167 363 F HN 0.243 nan 8.300 nan 0.000 0.539 364 P HA 0.109 nan 4.420 nan 0.000 0.271 364 P C -0.715 176.579 177.300 -0.011 0.000 1.216 364 P CA -0.019 63.099 63.100 0.029 0.000 0.771 364 P CB 0.614 32.321 31.700 0.011 0.000 0.864 365 T N 2.229 116.707 114.554 -0.126 0.000 2.791 365 T HA 0.338 4.688 4.350 0.001 0.000 0.288 365 T C -0.142 174.409 174.700 -0.247 0.000 0.999 365 T CA -0.297 61.656 62.100 -0.245 0.000 0.952 365 T CB 0.390 68.976 68.868 -0.470 0.000 0.938 365 T HN 0.090 nan 8.240 nan 0.000 0.444 366 S N 2.662 118.272 115.700 -0.150 0.000 2.457 366 S HA 0.730 5.200 4.470 0.001 0.000 0.289 366 S C -0.226 174.334 174.600 -0.068 0.000 1.163 366 S CA -0.533 57.612 58.200 -0.092 0.000 1.078 366 S CB 0.983 64.148 63.200 -0.059 0.000 0.987 366 S HN 0.743 nan 8.310 nan 0.000 0.482 367 S N 2.488 118.178 115.700 -0.016 0.000 2.547 367 S HA 0.803 5.273 4.470 0.001 0.000 0.270 367 S C -0.787 173.847 174.600 0.057 0.000 1.150 367 S CA 0.145 58.373 58.200 0.048 0.000 0.850 367 S CB 1.382 64.676 63.200 0.156 0.000 1.118 367 S HN 1.488 nan 8.310 nan 0.000 0.461 368 G N 1.147 109.970 108.800 0.038 0.000 3.084 368 G HA2 0.456 4.416 3.960 0.001 0.000 0.543 368 G HA3 0.456 4.416 3.960 0.001 0.000 0.543 368 G C 0.820 175.707 174.900 -0.022 0.000 1.239 368 G CA 0.275 45.391 45.100 0.027 0.000 1.190 368 G HN 2.161 nan 8.290 nan 0.000 0.549 369 G N 0.203 108.982 108.800 -0.034 0.000 2.379 369 G HA2 -0.171 3.789 3.960 0.001 0.000 0.297 369 G HA3 -0.171 3.789 3.960 0.001 0.000 0.297 369 G C 0.651 175.465 174.900 -0.143 0.000 1.004 369 G CA 1.001 46.056 45.100 -0.076 0.000 0.921 369 G HN 1.292 nan 8.290 nan 0.000 0.511 370 L N -0.370 120.757 121.223 -0.159 0.000 2.399 370 L HA 0.802 5.143 4.340 0.001 0.000 0.265 370 L C 0.754 177.445 176.870 -0.298 0.000 1.089 370 L CA -0.848 53.840 54.840 -0.254 0.000 0.802 370 L CB 1.299 43.253 42.059 -0.175 0.000 1.180 370 L HN 0.670 nan 8.230 nan 0.000 0.454 371 H N -1.036 117.855 119.070 -0.298 0.000 2.948 371 H HA 0.328 4.884 4.556 0.000 0.000 0.315 371 H C -2.736 172.456 175.328 -0.225 0.000 1.360 371 H CA -1.793 54.023 56.048 -0.388 0.000 1.125 371 H CB 0.408 29.713 29.762 -0.762 0.000 1.844 371 H HN 0.089 nan 8.280 nan 0.000 0.529 372 P HA -0.025 nan 4.420 nan 0.000 0.221 372 P C 1.405 178.752 177.300 0.079 0.000 1.145 372 P CA 2.271 65.413 63.100 0.070 0.000 0.795 372 P CB -0.141 31.633 31.700 0.122 0.000 0.775 373 G N 0.149 109.251 108.800 0.504 0.000 2.511 373 G HA2 -0.154 3.806 3.960 0.001 0.000 0.217 373 G HA3 -0.154 3.806 3.960 0.001 0.000 0.217 373 G C 0.942 175.660 174.900 -0.303 0.000 1.133 373 G CA 0.379 45.557 45.100 0.130 0.000 0.792 373 G HN 0.375 nan 8.290 nan 0.000 0.539 374 N N 0.080 118.428 118.700 -0.587 0.000 2.299 374 N HA 0.082 4.823 4.740 0.001 0.000 0.246 374 N C 1.314 176.643 175.510 -0.302 0.000 1.254 374 N CA -0.226 52.557 53.050 -0.446 0.000 0.879 374 N CB -0.413 37.747 38.487 -0.546 0.000 1.214 374 N HN 0.476 nan 8.380 nan 0.000 0.510 375 I N -3.140 117.280 120.570 -0.249 0.000 3.728 375 I HA 0.175 4.345 4.170 0.001 0.000 0.307 375 I C 2.007 178.055 176.117 -0.115 0.000 1.276 375 I CA 0.087 61.286 61.300 -0.169 0.000 1.285 375 I CB 0.200 38.104 38.000 -0.160 0.000 1.038 375 I HN -0.055 nan 8.210 nan 0.000 0.445 376 Q N 3.632 123.370 119.800 -0.103 0.000 2.002 376 Q HA -0.103 4.237 4.340 0.001 0.000 0.204 376 Q C -0.528 175.449 176.000 -0.039 0.000 0.988 376 Q CA 2.746 58.514 55.803 -0.058 0.000 0.843 376 Q CB -2.009 26.716 28.738 -0.022 0.000 0.908 376 Q HN 0.364 nan 8.270 nan 0.000 0.420 377 P HA -0.127 nan 4.420 nan 0.000 0.218 377 P C 1.356 178.639 177.300 -0.028 0.000 1.148 377 P CA 1.264 64.351 63.100 -0.021 0.000 0.822 377 P CB -0.087 31.603 31.700 -0.017 0.000 0.784 378 V N 0.415 120.301 119.914 -0.046 0.000 2.295 378 V HA -0.205 3.915 4.120 0.001 0.000 0.246 378 V C 2.648 178.725 176.094 -0.030 0.000 1.049 378 V CA 1.610 63.885 62.300 -0.042 0.000 1.024 378 V CB -0.949 30.837 31.823 -0.062 0.000 0.648 378 V HN 0.016 nan 8.190 nan 0.000 0.447 379 I N 0.205 120.754 120.570 -0.035 0.000 2.546 379 I HA -0.118 4.052 4.170 0.001 0.000 0.255 379 I C 2.881 178.990 176.117 -0.014 0.000 1.163 379 I CA 1.262 62.547 61.300 -0.024 0.000 1.457 379 I CB -0.745 37.235 38.000 -0.034 0.000 1.092 379 I HN 0.464 nan 8.210 nan 0.000 0.434 380 E N 1.577 121.768 120.200 -0.015 0.000 2.051 380 E HA -0.183 4.167 4.350 0.001 0.000 0.192 380 E C 2.349 178.949 176.600 -0.000 0.000 0.991 380 E CA 1.590 57.986 56.400 -0.007 0.000 0.799 380 E CB -0.805 28.893 29.700 -0.005 0.000 0.748 380 E HN 0.582 nan 8.360 nan 0.000 0.449 381 A N -0.453 122.367 122.820 -0.001 0.000 1.873 381 A HA 0.172 4.493 4.320 0.001 0.000 0.215 381 A C 2.266 179.856 177.584 0.010 0.000 1.186 381 A CA 1.704 53.745 52.037 0.006 0.000 0.616 381 A CB -0.098 18.905 19.000 0.005 0.000 0.823 381 A HN 0.401 nan 8.150 nan 0.000 0.442 382 L N -1.947 119.279 121.223 0.005 0.000 2.416 382 L HA 0.336 4.676 4.340 0.001 0.000 0.216 382 L C 1.410 178.289 176.870 0.016 0.000 1.098 382 L CA 1.138 55.984 54.840 0.011 0.000 0.840 382 L CB -1.030 41.032 42.059 0.005 0.000 0.981 382 L HN 0.724 nan 8.230 nan 0.000 0.462 383 G N -0.525 108.282 108.800 0.012 0.000 2.627 383 G HA2 -0.292 3.669 3.960 0.001 0.000 0.214 383 G HA3 -0.292 3.669 3.960 0.001 0.000 0.214 383 G C 0.678 175.593 174.900 0.025 0.000 1.331 383 G CA 0.256 45.365 45.100 0.016 0.000 0.891 383 G HN 0.226 nan 8.290 nan 0.000 0.539 384 T N -3.226 111.349 114.554 0.034 0.000 3.057 384 T HA 0.227 4.578 4.350 0.001 0.000 0.254 384 T C 0.829 175.593 174.700 0.107 0.000 1.094 384 T CA 1.504 63.635 62.100 0.050 0.000 1.088 384 T CB 0.235 69.127 68.868 0.040 0.000 0.934 384 T HN 0.383 nan 8.240 nan 0.000 0.497 385 D N 2.672 123.142 120.400 0.117 0.000 2.713 385 D HA 0.351 4.992 4.640 0.001 0.000 0.229 385 D C 0.107 176.611 176.300 0.339 0.000 1.136 385 D CA -0.201 53.929 54.000 0.217 0.000 1.010 385 D CB -0.337 40.489 40.800 0.044 0.000 1.084 385 D HN 0.733 nan 8.370 nan 0.000 0.495 386 I N -3.183 117.575 120.570 0.314 0.000 3.074 386 I HA 0.585 4.755 4.170 0.001 0.000 0.310 386 I C -0.811 175.246 176.117 -0.099 0.000 1.153 386 I CA -1.224 60.183 61.300 0.178 0.000 0.993 386 I CB 2.056 40.090 38.000 0.057 0.000 1.237 386 I HN -0.376 nan 8.210 nan 0.000 0.443 387 V N 4.028 123.800 119.914 -0.237 0.000 2.394 387 V HA 0.444 4.564 4.120 0.001 0.000 0.282 387 V C 0.068 176.117 176.094 -0.075 0.000 1.031 387 V CA -0.470 61.665 62.300 -0.275 0.000 0.881 387 V CB 1.382 32.981 31.823 -0.374 0.000 0.982 387 V HN 0.474 nan 8.190 nan 0.000 0.451 388 L N 4.494 125.734 121.223 0.029 0.000 2.309 388 L HA 0.570 4.911 4.340 0.001 0.000 0.282 388 L C -0.040 176.924 176.870 0.157 0.000 1.036 388 L CA -0.247 54.633 54.840 0.067 0.000 0.806 388 L CB 1.465 43.561 42.059 0.061 0.000 1.220 388 L HN 0.541 nan 8.230 nan 0.000 0.429 389 Q N 3.717 123.583 119.800 0.111 0.000 2.333 389 Q HA 0.517 4.858 4.340 0.001 0.000 0.267 389 Q C -1.720 174.325 176.000 0.076 0.000 1.012 389 Q CA -0.757 55.123 55.803 0.128 0.000 0.824 389 Q CB 2.111 30.960 28.738 0.186 0.000 1.290 389 Q HN 0.462 nan 8.270 nan 0.000 0.449 390 L N 3.719 124.985 121.223 0.071 0.000 2.485 390 L HA 0.450 4.790 4.340 0.001 0.000 0.260 390 L C 0.679 177.562 176.870 0.021 0.000 0.998 390 L CA -0.185 54.679 54.840 0.039 0.000 0.883 390 L CB 1.778 43.875 42.059 0.063 0.000 1.196 390 L HN 0.804 nan 8.230 nan 0.000 0.443 391 G N 1.154 109.957 108.800 0.005 0.000 2.832 391 G HA2 0.221 4.181 3.960 0.001 0.000 0.187 391 G HA3 0.221 4.181 3.960 0.001 0.000 0.187 391 G C 1.282 176.183 174.900 0.001 0.000 1.817 391 G CA 0.477 45.583 45.100 0.010 0.000 0.896 391 G HN 0.675 nan 8.290 nan 0.000 0.453 392 G N 0.655 109.457 108.800 0.003 0.000 2.728 392 G HA2 -0.184 3.777 3.960 0.001 0.000 0.224 392 G HA3 -0.184 3.777 3.960 0.001 0.000 0.224 392 G C 1.692 176.558 174.900 -0.058 0.000 1.139 392 G CA 1.723 46.829 45.100 0.011 0.000 0.761 392 G HN 1.010 nan 8.290 nan 0.000 0.621 393 G N -1.431 107.232 108.800 -0.229 0.000 2.708 393 G HA2 0.188 4.149 3.960 0.001 0.000 0.210 393 G HA3 0.188 4.149 3.960 0.001 0.000 0.210 393 G C 1.429 176.225 174.900 -0.174 0.000 1.141 393 G CA 1.599 46.386 45.100 -0.521 0.000 0.788 393 G HN 0.464 nan 8.290 nan 0.000 0.531 394 T N -0.107 114.467 114.554 0.034 0.000 3.138 394 T HA 0.101 4.451 4.350 0.001 0.000 0.245 394 T C 1.971 176.794 174.700 0.204 0.000 0.982 394 T CA -0.147 62.045 62.100 0.153 0.000 1.134 394 T CB 0.005 68.948 68.868 0.124 0.000 1.032 394 T HN 0.044 nan 8.240 nan 0.000 0.442 395 L N 1.573 122.880 121.223 0.140 0.000 2.376 395 L HA 0.237 4.577 4.340 0.001 0.000 0.219 395 L C 2.272 179.261 176.870 0.197 0.000 1.133 395 L CA 1.064 55.979 54.840 0.126 0.000 0.816 395 L CB -0.493 41.604 42.059 0.063 0.000 0.933 395 L HN 0.370 nan 8.230 nan 0.000 0.449 396 G N -3.064 105.937 108.800 0.335 0.000 3.042 396 G HA2 -0.104 3.857 3.960 0.001 0.000 0.212 396 G HA3 -0.104 3.857 3.960 0.001 0.000 0.212 396 G C 0.642 175.751 174.900 0.349 0.000 1.166 396 G CA -0.290 45.057 45.100 0.413 0.000 0.767 396 G HN 0.289 nan 8.290 nan 0.000 0.546 397 H N 1.892 121.133 119.070 0.285 0.000 2.972 397 H HA 0.033 4.589 4.556 0.001 0.000 0.343 397 H C -0.975 174.299 175.328 -0.090 0.000 1.054 397 H CA -1.015 55.058 56.048 0.042 0.000 1.412 397 H CB 1.856 31.691 29.762 0.122 0.000 1.385 397 H HN 0.022 nan 8.280 nan 0.000 0.600 398 P HA -0.132 nan 4.420 nan 0.000 0.215 398 P C 0.329 177.710 177.300 0.135 0.000 1.157 398 P CA 1.193 64.258 63.100 -0.058 0.000 0.868 398 P CB 0.336 31.906 31.700 -0.217 0.000 0.788 399 D N -0.096 120.518 120.400 0.356 0.000 2.344 399 D HA 0.297 4.938 4.640 0.001 0.000 0.242 399 D C 1.234 177.545 176.300 0.017 0.000 1.159 399 D CA 0.631 54.700 54.000 0.114 0.000 0.859 399 D CB -0.501 40.329 40.800 0.050 0.000 0.925 399 D HN 0.252 nan 8.370 nan 0.000 0.510 400 G N 1.216 110.060 108.800 0.074 0.000 2.781 400 G HA2 -0.214 3.746 3.960 0.001 0.000 0.683 400 G HA3 -0.214 3.746 3.960 0.001 0.000 0.683 400 G C -2.048 172.842 174.900 -0.018 0.000 1.390 400 G CA -0.863 44.249 45.100 0.021 0.000 0.850 400 G HN -0.045 nan 8.290 nan 0.000 0.557 401 P HA -0.118 nan 4.420 nan 0.000 0.213 401 P C 2.422 179.685 177.300 -0.062 0.000 1.170 401 P CA 3.253 66.347 63.100 -0.010 0.000 0.902 401 P CB -0.162 31.521 31.700 -0.028 0.000 0.789 402 A N -0.151 122.619 122.820 -0.084 0.000 1.927 402 A HA -0.248 4.073 4.320 0.001 0.000 0.220 402 A C 2.359 179.862 177.584 -0.135 0.000 1.185 402 A CA 2.717 54.693 52.037 -0.102 0.000 0.639 402 A CB -1.724 17.219 19.000 -0.095 0.000 0.820 402 A HN 0.234 nan 8.150 nan 0.000 0.451 403 A N -0.822 121.871 122.820 -0.213 0.000 1.930 403 A HA 0.176 4.496 4.320 0.001 0.000 0.217 403 A C 2.401 179.701 177.584 -0.473 0.000 1.175 403 A CA 1.831 53.649 52.037 -0.364 0.000 0.627 403 A CB -1.294 17.401 19.000 -0.509 0.000 0.815 403 A HN 0.760 nan 8.150 nan 0.000 0.443 404 G N -0.367 108.200 108.800 -0.388 0.000 2.418 404 G HA2 0.008 3.969 3.960 0.001 0.000 0.217 404 G HA3 0.008 3.969 3.960 0.001 0.000 0.217 404 G C 1.761 176.683 174.900 0.037 0.000 1.158 404 G CA 1.421 46.503 45.100 -0.030 0.000 0.771 404 G HN 0.758 nan 8.290 nan 0.000 0.545 405 A N 0.978 123.814 122.820 0.027 0.000 1.883 405 A HA -0.072 4.248 4.320 0.001 0.000 0.217 405 A C 2.445 180.036 177.584 0.011 0.000 1.186 405 A CA 1.773 53.871 52.037 0.103 0.000 0.624 405 A CB -0.458 18.588 19.000 0.077 0.000 0.822 405 A HN 0.359 nan 8.150 nan 0.000 0.444 406 R N -0.620 119.861 120.500 -0.031 0.000 2.091 406 R HA -0.117 4.224 4.340 0.001 0.000 0.238 406 R C 2.512 178.793 176.300 -0.031 0.000 1.136 406 R CA 1.211 57.291 56.100 -0.033 0.000 0.959 406 R CB -0.560 29.718 30.300 -0.037 0.000 0.856 406 R HN 0.534 nan 8.270 nan 0.000 0.437 407 A N 0.842 123.654 122.820 -0.014 0.000 1.892 407 A HA -0.160 4.161 4.320 0.001 0.000 0.218 407 A C 2.403 179.964 177.584 -0.038 0.000 1.188 407 A CA 1.779 53.845 52.037 0.049 0.000 0.631 407 A CB -0.682 18.444 19.000 0.211 0.000 0.822 407 A HN 0.128 nan 8.150 nan 0.000 0.447 408 V N 0.189 120.020 119.914 -0.138 0.000 2.295 408 V HA -0.240 3.881 4.120 0.001 0.000 0.246 408 V C 2.704 178.568 176.094 -0.384 0.000 1.049 408 V CA 2.051 64.133 62.300 -0.362 0.000 1.024 408 V CB -0.850 30.488 31.823 -0.808 0.000 0.648 408 V HN 0.458 nan 8.190 nan 0.000 0.447 409 R N -0.055 120.253 120.500 -0.321 0.000 2.120 409 R HA -0.157 4.183 4.340 0.001 0.000 0.234 409 R C 2.255 178.468 176.300 -0.145 0.000 1.123 409 R CA 1.391 57.372 56.100 -0.199 0.000 0.975 409 R CB -0.610 29.643 30.300 -0.079 0.000 0.866 409 R HN 0.645 nan 8.270 nan 0.000 0.446 410 Q N 0.058 119.791 119.800 -0.112 0.000 1.942 410 Q HA -0.096 4.245 4.340 0.001 0.000 0.203 410 Q C 2.247 178.132 176.000 -0.191 0.000 0.987 410 Q CA 1.852 57.597 55.803 -0.097 0.000 0.844 410 Q CB -0.338 28.376 28.738 -0.040 0.000 0.911 410 Q HN 0.353 nan 8.270 nan 0.000 0.423 411 A N 0.907 123.638 122.820 -0.148 0.000 1.940 411 A HA -0.258 4.062 4.320 0.001 0.000 0.221 411 A C 2.050 179.496 177.584 -0.230 0.000 1.190 411 A CA 1.758 53.693 52.037 -0.170 0.000 0.647 411 A CB -0.991 17.941 19.000 -0.113 0.000 0.821 411 A HN 0.405 nan 8.150 nan 0.000 0.457 412 I N -0.511 119.926 120.570 -0.222 0.000 2.226 412 I HA -0.237 3.933 4.170 0.001 0.000 0.245 412 I C 2.012 178.003 176.117 -0.210 0.000 1.100 412 I CA 1.506 62.688 61.300 -0.197 0.000 1.374 412 I CB -0.516 37.376 38.000 -0.180 0.000 1.057 412 I HN 0.300 nan 8.210 nan 0.000 0.413 413 D N 1.153 121.408 120.400 -0.242 0.000 2.104 413 D HA -0.190 4.451 4.640 0.001 0.000 0.194 413 D C 2.245 178.266 176.300 -0.465 0.000 0.994 413 D CA 1.716 55.555 54.000 -0.269 0.000 0.830 413 D CB -0.154 40.525 40.800 -0.200 0.000 0.959 413 D HN 0.362 nan 8.370 nan 0.000 0.452 414 A N 1.327 123.672 122.820 -0.792 0.000 1.851 414 A HA -0.193 4.128 4.320 0.001 0.000 0.216 414 A C 2.445 179.801 177.584 -0.380 0.000 1.195 414 A CA 1.337 52.843 52.037 -0.886 0.000 0.622 414 A CB -0.946 17.571 19.000 -0.806 0.000 0.831 414 A HN 0.222 nan 8.150 nan 0.000 0.444 415 I N -1.559 118.852 120.570 -0.265 0.000 2.248 415 I HA -0.309 3.861 4.170 0.001 0.000 0.248 415 I C 2.674 178.718 176.117 -0.121 0.000 1.107 415 I CA 2.059 63.268 61.300 -0.152 0.000 1.373 415 I CB -0.353 37.572 38.000 -0.124 0.000 1.055 415 I HN 0.366 nan 8.210 nan 0.000 0.418 416 M N 0.324 119.843 119.600 -0.134 0.000 2.159 416 M HA -0.210 4.271 4.480 0.001 0.000 0.263 416 M C 2.124 178.380 176.300 -0.074 0.000 1.063 416 M CA 1.894 57.142 55.300 -0.087 0.000 1.110 416 M CB -0.222 32.331 32.600 -0.079 0.000 1.374 416 M HN 0.147 nan 8.290 nan 0.000 0.411 417 Q N -1.365 118.371 119.800 -0.106 0.000 2.398 417 Q HA 0.244 4.585 4.340 0.001 0.000 0.204 417 Q C 0.932 176.908 176.000 -0.040 0.000 0.932 417 Q CA 0.607 56.372 55.803 -0.063 0.000 0.916 417 Q CB 0.418 29.120 28.738 -0.060 0.000 1.024 417 Q HN 0.701 nan 8.270 nan 0.000 0.504 418 G N 1.434 110.199 108.800 -0.058 0.000 2.130 418 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 418 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 418 G C -0.115 174.779 174.900 -0.010 0.000 0.999 418 G CA -0.324 44.759 45.100 -0.027 0.000 0.686 418 G HN 0.261 nan 8.290 nan 0.000 0.515 419 I N 1.512 122.063 120.570 -0.031 0.000 2.359 419 I HA 0.287 4.457 4.170 0.001 0.000 0.284 419 I C -1.988 174.144 176.117 0.025 0.000 1.018 419 I CA -2.433 58.885 61.300 0.030 0.000 1.173 419 I CB 1.712 39.786 38.000 0.124 0.000 1.326 419 I HN -0.167 nan 8.210 nan 0.000 0.462 420 P HA -0.092 nan 4.420 nan 0.000 0.264 420 P C 0.699 178.066 177.300 0.112 0.000 1.173 420 P CA -0.074 63.069 63.100 0.072 0.000 0.761 420 P CB 0.547 32.291 31.700 0.073 0.000 0.794 421 L N 2.455 123.752 121.223 0.123 0.000 2.127 421 L HA -0.178 4.162 4.340 0.001 0.000 0.211 421 L C 1.800 178.787 176.870 0.194 0.000 1.089 421 L CA 1.904 56.836 54.840 0.153 0.000 0.757 421 L CB -1.037 41.106 42.059 0.141 0.000 0.899 421 L HN 0.385 nan 8.230 nan 0.000 0.434 422 D N -0.754 119.753 120.400 0.178 0.000 2.117 422 D HA -0.190 4.451 4.640 0.001 0.000 0.198 422 D C 2.080 178.450 176.300 0.116 0.000 0.982 422 D CA 1.367 55.444 54.000 0.129 0.000 0.828 422 D CB 0.132 40.971 40.800 0.066 0.000 0.967 422 D HN 0.558 nan 8.370 nan 0.000 0.464 423 E N 0.042 120.317 120.200 0.125 0.000 2.008 423 E HA -0.207 4.144 4.350 0.001 0.000 0.191 423 E C 2.220 178.920 176.600 0.166 0.000 0.986 423 E CA 0.830 57.302 56.400 0.120 0.000 0.807 423 E CB -1.173 28.593 29.700 0.111 0.000 0.766 423 E HN 0.252 nan 8.360 nan 0.000 0.450 424 Y N 1.009 121.356 120.300 0.079 0.000 2.181 424 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 424 Y C 2.387 178.411 175.900 0.207 0.000 1.179 424 Y CA 2.215 60.389 58.100 0.122 0.000 1.179 424 Y CB -0.608 37.877 38.460 0.043 0.000 0.973 424 Y HN 0.263 nan 8.280 nan 0.000 0.519 425 A N -0.370 122.599 122.820 0.248 0.000 2.167 425 A HA -0.005 4.315 4.320 0.001 0.000 0.214 425 A C 2.217 179.862 177.584 0.102 0.000 1.151 425 A CA 1.380 53.533 52.037 0.193 0.000 0.735 425 A CB -1.001 18.102 19.000 0.173 0.000 0.802 425 A HN 0.444 nan 8.150 nan 0.000 0.467 426 K N -0.016 120.422 120.400 0.063 0.000 2.147 426 K HA -0.098 4.222 4.320 0.001 0.000 0.205 426 K C 1.515 178.090 176.600 -0.042 0.000 1.049 426 K CA 1.968 58.263 56.287 0.013 0.000 0.936 426 K CB -1.376 31.130 32.500 0.009 0.000 0.722 426 K HN 0.865 nan 8.250 nan 0.000 0.446 427 T N -2.214 112.282 114.554 -0.096 0.000 3.313 427 T HA 0.467 4.817 4.350 0.001 0.000 0.263 427 T C -0.616 173.776 174.700 -0.513 0.000 0.983 427 T CA -0.532 61.412 62.100 -0.259 0.000 0.963 427 T CB -0.673 68.010 68.868 -0.308 0.000 1.141 427 T HN 0.504 nan 8.240 nan 0.000 0.526 428 H N -0.630 118.371 119.070 -0.114 0.000 3.243 428 H HA 0.467 5.023 4.556 0.000 0.000 0.330 428 H C 1.036 176.358 175.328 -0.010 0.000 1.269 428 H CA -0.324 55.678 56.048 -0.078 0.000 1.632 428 H CB 1.117 30.825 29.762 -0.090 0.000 1.982 428 H HN 0.141 nan 8.280 nan 0.000 0.536 429 K N 1.932 122.374 120.400 0.071 0.000 2.057 429 K HA -0.143 4.177 4.320 0.001 0.000 0.207 429 K C 1.643 178.308 176.600 0.108 0.000 1.049 429 K CA 2.047 58.370 56.287 0.060 0.000 0.931 429 K CB -0.293 32.220 32.500 0.023 0.000 0.714 429 K HN 0.613 nan 8.250 nan 0.000 0.440 430 E N 0.264 120.536 120.200 0.119 0.000 2.153 430 E HA -0.085 4.265 4.350 0.001 0.000 0.194 430 E C 1.955 178.727 176.600 0.286 0.000 0.988 430 E CA 1.010 57.505 56.400 0.159 0.000 0.811 430 E CB -0.170 29.547 29.700 0.029 0.000 0.746 430 E HN 0.367 nan 8.360 nan 0.000 0.466 431 L N 0.848 122.189 121.223 0.197 0.000 1.988 431 L HA -0.004 4.337 4.340 0.001 0.000 0.207 431 L C 2.120 179.070 176.870 0.134 0.000 1.071 431 L CA 2.226 57.171 54.840 0.175 0.000 0.744 431 L CB -1.232 40.928 42.059 0.170 0.000 0.893 431 L HN 0.111 nan 8.230 nan 0.000 0.433 432 A N -0.500 122.389 122.820 0.114 0.000 1.940 432 A HA -0.204 4.116 4.320 0.001 0.000 0.219 432 A C 2.227 179.810 177.584 -0.002 0.000 1.176 432 A CA 1.446 53.520 52.037 0.063 0.000 0.631 432 A CB -0.551 18.481 19.000 0.053 0.000 0.814 432 A HN 0.466 nan 8.150 nan 0.000 0.446 433 R N -0.546 119.957 120.500 0.004 0.000 2.285 433 R HA 0.056 4.397 4.340 0.001 0.000 0.213 433 R C 2.012 178.064 176.300 -0.413 0.000 1.068 433 R CA 1.046 57.080 56.100 -0.110 0.000 1.004 433 R CB -0.692 29.638 30.300 0.049 0.000 0.873 433 R HN 0.581 nan 8.270 nan 0.000 0.467 434 A N 0.560 123.186 122.820 -0.323 0.000 1.901 434 A HA 0.066 4.387 4.320 0.001 0.000 0.210 434 A C 2.211 179.657 177.584 -0.230 0.000 1.208 434 A CA 0.109 51.893 52.037 -0.422 0.000 0.644 434 A CB -0.305 18.722 19.000 0.045 0.000 0.863 434 A HN 0.131 nan 8.150 nan 0.000 0.454 435 L N 0.001 121.194 121.223 -0.049 0.000 2.051 435 L HA -0.296 4.044 4.340 0.001 0.000 0.214 435 L C 2.606 179.437 176.870 -0.065 0.000 1.076 435 L CA 2.132 56.983 54.840 0.018 0.000 0.758 435 L CB -0.590 41.528 42.059 0.098 0.000 0.890 435 L HN 0.686 nan 8.230 nan 0.000 0.433 436 E N 0.856 120.973 120.200 -0.139 0.000 2.049 436 E HA -0.319 4.031 4.350 0.001 0.000 0.198 436 E C 2.254 178.703 176.600 -0.252 0.000 1.007 436 E CA 1.933 58.234 56.400 -0.166 0.000 0.809 436 E CB -0.051 29.543 29.700 -0.177 0.000 0.749 436 E HN 0.343 nan 8.360 nan 0.000 0.450 437 K N -1.100 119.013 120.400 -0.479 0.000 2.167 437 K HA -0.094 4.226 4.320 0.001 0.000 0.203 437 K C 1.266 177.515 176.600 -0.585 0.000 1.052 437 K CA 1.342 57.218 56.287 -0.684 0.000 0.956 437 K CB 0.086 31.863 32.500 -1.205 0.000 0.735 437 K HN 0.349 nan 8.250 nan 0.000 0.451 438 W N -0.293 120.867 121.300 -0.232 0.000 2.942 438 W HA 0.278 4.939 4.660 0.000 0.000 0.260 438 W C 1.166 177.575 176.519 -0.183 0.000 1.101 438 W CA 0.441 57.607 57.345 -0.299 0.000 1.436 438 W CB -0.437 28.588 29.460 -0.724 0.000 0.883 438 W HN 0.353 nan 8.180 nan 0.000 0.646 439 G N 1.803 110.657 108.800 0.091 0.000 2.596 439 G HA2 -0.358 3.602 3.960 0.001 0.000 0.304 439 G HA3 -0.358 3.602 3.960 0.001 0.000 0.304 439 G C -0.012 175.143 174.900 0.426 0.000 1.189 439 G CA 1.388 46.636 45.100 0.248 0.000 0.986 439 G HN 0.394 nan 8.290 nan 0.000 0.548 440 H N 0.115 119.295 119.070 0.184 0.000 2.549 440 H HA 0.638 5.194 4.556 0.000 0.000 0.253 440 H C 1.011 176.455 175.328 0.193 0.000 1.170 440 H CA 0.504 56.685 56.048 0.223 0.000 0.943 440 H CB -0.161 29.674 29.762 0.121 0.000 1.849 440 H HN 0.858 nan 8.280 nan 0.000 0.603 441 V N 0.313 120.429 119.914 0.337 0.000 2.904 441 V HA 0.472 4.592 4.120 0.001 0.000 0.305 441 V C 0.604 176.810 176.094 0.186 0.000 1.067 441 V CA -0.324 62.110 62.300 0.223 0.000 1.044 441 V CB 1.039 32.972 31.823 0.184 0.000 1.050 441 V HN 0.301 nan 8.190 nan 0.000 0.475 442 T N 5.516 120.129 114.554 0.099 0.000 2.801 442 T HA 0.546 4.896 4.350 0.001 0.000 0.306 442 T C -2.354 172.375 174.700 0.047 0.000 1.020 442 T CA -0.766 61.360 62.100 0.043 0.000 0.948 442 T CB 0.709 69.587 68.868 0.018 0.000 0.962 442 T HN 0.808 nan 8.240 nan 0.000 0.465 443 P HA 0.361 nan 4.420 nan 0.000 0.268 443 P C -0.679 176.638 177.300 0.028 0.000 1.208 443 P CA -0.339 62.787 63.100 0.042 0.000 0.777 443 P CB 0.603 32.318 31.700 0.025 0.000 0.875 444 V N 0.000 119.933 119.914 0.032 0.000 2.409 444 V HA 0.000 4.120 4.120 0.001 0.000 0.244 444 V CA 0.000 62.315 62.300 0.025 0.000 1.235 444 V CB 0.000 31.838 31.823 0.025 0.000 1.184 444 V HN 0.000 nan 8.190 nan 0.000 0.556